----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:26:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-31m (162) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.658593093146992 0.000000000000000 0.000000000000000 b -2.829296546573496 4.900485368344460 0.000000000000000 c 0.000000000000000 0.000000000000000 7.347214110000000 Atomic positions (fractional): *1 Rb 0.33333333333333 0.66666666666667 0.00000000000000 85.468 2 Rb 0.66666666666667 0.33333333333333 0.00000000000000 85.468 *3 In 0.00000000000000 0.00000000000000 0.72305217393827 114.818 *4 In 0.66666666666667 0.33333333333333 0.50000000000000 114.818 5 In 0.00000000000000 0.00000000000000 0.27694782606173 114.818 6 In 0.33333333333333 0.66666666666667 0.50000000000000 114.818 *7 O 0.35899070005171 0.00000000000000 0.66633218369039 15.999 8 O 0.64100929994829 0.64100929994829 0.66633218369039 15.999 9 O 0.35899070005171 0.35899070005171 0.33366781630961 15.999 10 O 0.00000000000000 0.64100929994829 0.33366781630961 15.999 11 O 0.00000000000000 0.35899070005171 0.66633218369039 15.999 *12 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 13 O 0.64100929994829 0.00000000000000 0.33366781630961 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.658593093146992 0.000000000000000 0.000000000000000 b -2.829296546573496 4.900485368344460 0.000000000000000 c 0.000000000000000 0.000000000000000 7.347214110000000 Atomic positions (fractional): *1 Rb 0.33333333333333 0.66666666666667 0.00000000000000 85.468 > 1 2 Rb 0.66666666666667 0.33333333333333 0.00000000000000 85.468 > 2 *3 In 0.00000000000000 0.00000000000000 0.72305217393827 114.818 > 3 *4 In 0.66666666666667 0.33333333333333 0.50000000000000 114.818 > 4 5 In 0.00000000000000 0.00000000000000 0.27694782606173 114.818 > 5 6 In 0.33333333333333 0.66666666666667 0.50000000000000 114.818 > 6 *7 O 0.35899070005171 0.00000000000000 0.66633218369039 15.999 > 7 8 O 0.64100929994829 0.64100929994829 0.66633218369039 15.999 > 8 9 O 0.35899070005171 0.35899070005171 0.33366781630961 15.999 > 9 10 O 0.00000000000000 0.64100929994829 0.33366781630961 15.999 > 10 11 O 0.00000000000000 0.35899070005171 0.66633218369039 15.999 > 11 *12 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 12 13 O 0.64100929994829 0.00000000000000 0.33366781630961 15.999 > 13 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.317186186293984 0.000000000000000 0.000000000000000 b -5.658593093146992 9.800970736688919 0.000000000000000 c 0.000000000000000 0.000000000000000 14.694428220000001 Atomic positions (fractional): *1 Rb 0.16666666666667 0.33333333333333 0.00000000000000 85.468 > 1 2 Rb 0.66666666666667 0.33333333333333 0.00000000000000 85.468 > 1 3 Rb 0.16666666666667 0.83333333333333 0.00000000000000 85.468 > 1 4 Rb 0.66666666666667 0.83333333333333 0.00000000000000 85.468 > 1 5 Rb 0.16666666666667 0.33333333333333 0.50000000000000 85.468 > 1 6 Rb 0.66666666666667 0.33333333333333 0.50000000000000 85.468 > 1 7 Rb 0.16666666666667 0.83333333333333 0.50000000000000 85.468 > 1 8 Rb 0.66666666666667 0.83333333333333 0.50000000000000 85.468 > 1 9 Rb 0.33333333333333 0.16666666666667 0.00000000000000 85.468 > 2 10 Rb 0.83333333333333 0.16666666666667 0.00000000000000 85.468 > 2 11 Rb 0.33333333333333 0.66666666666667 0.00000000000000 85.468 > 2 12 Rb 0.83333333333333 0.66666666666667 0.00000000000000 85.468 > 2 13 Rb 0.33333333333333 0.16666666666667 0.50000000000000 85.468 > 2 14 Rb 0.83333333333333 0.16666666666667 0.50000000000000 85.468 > 2 15 Rb 0.33333333333333 0.66666666666667 0.50000000000000 85.468 > 2 16 Rb 0.83333333333333 0.66666666666667 0.50000000000000 85.468 > 2 *17 In 0.00000000000000 0.00000000000000 0.36152608696913 114.818 > 3 18 In 0.50000000000000 0.00000000000000 0.36152608696913 114.818 > 3 19 In 0.00000000000000 0.50000000000000 0.36152608696913 114.818 > 3 20 In 0.50000000000000 0.50000000000000 0.36152608696913 114.818 > 3 21 In 0.00000000000000 0.00000000000000 0.86152608696913 114.818 > 3 22 In 0.50000000000000 0.00000000000000 0.86152608696913 114.818 > 3 23 In 0.00000000000000 0.50000000000000 0.86152608696913 114.818 > 3 24 In 0.50000000000000 0.50000000000000 0.86152608696913 114.818 > 3 *25 In 0.33333333333333 0.16666666666667 0.25000000000000 114.818 > 4 26 In 0.83333333333333 0.16666666666667 0.25000000000000 114.818 > 4 27 In 0.33333333333333 0.66666666666667 0.25000000000000 114.818 > 4 28 In 0.83333333333333 0.66666666666667 0.25000000000000 114.818 > 4 29 In 0.33333333333333 0.16666666666667 0.75000000000000 114.818 > 4 30 In 0.83333333333333 0.16666666666667 0.75000000000000 114.818 > 4 31 In 0.33333333333333 0.66666666666667 0.75000000000000 114.818 > 4 32 In 0.83333333333333 0.66666666666667 0.75000000000000 114.818 > 4 33 In 0.00000000000000 0.00000000000000 0.13847391303087 114.818 > 5 34 In 0.50000000000000 0.00000000000000 0.13847391303087 114.818 > 5 35 In 0.00000000000000 0.50000000000000 0.13847391303087 114.818 > 5 36 In 0.50000000000000 0.50000000000000 0.13847391303087 114.818 > 5 37 In 0.00000000000000 0.00000000000000 0.63847391303087 114.818 > 5 38 In 0.50000000000000 0.00000000000000 0.63847391303087 114.818 > 5 39 In 0.00000000000000 0.50000000000000 0.63847391303087 114.818 > 5 40 In 0.50000000000000 0.50000000000000 0.63847391303087 114.818 > 5 41 In 0.16666666666667 0.33333333333333 0.25000000000000 114.818 > 6 42 In 0.66666666666667 0.33333333333333 0.25000000000000 114.818 > 6 43 In 0.16666666666667 0.83333333333333 0.25000000000000 114.818 > 6 44 In 0.66666666666667 0.83333333333333 0.25000000000000 114.818 > 6 45 In 0.16666666666667 0.33333333333333 0.75000000000000 114.818 > 6 46 In 0.66666666666667 0.33333333333333 0.75000000000000 114.818 > 6 47 In 0.16666666666667 0.83333333333333 0.75000000000000 114.818 > 6 48 In 0.66666666666667 0.83333333333333 0.75000000000000 114.818 > 6 *49 O 0.17949535002586 0.00000000000000 0.33316609184519 15.999 > 7 50 O 0.67949535002586 0.00000000000000 0.33316609184519 15.999 > 7 51 O 0.17949535002586 0.50000000000000 0.33316609184519 15.999 > 7 52 O 0.67949535002586 0.50000000000000 0.33316609184519 15.999 > 7 53 O 0.17949535002586 0.00000000000000 0.83316609184519 15.999 > 7 54 O 0.67949535002586 0.00000000000000 0.83316609184519 15.999 > 7 55 O 0.17949535002586 0.50000000000000 0.83316609184519 15.999 > 7 56 O 0.67949535002586 0.50000000000000 0.83316609184519 15.999 > 7 57 O 0.32050464997415 0.32050464997415 0.33316609184519 15.999 > 8 58 O 0.82050464997415 0.32050464997415 0.33316609184519 15.999 > 8 59 O 0.32050464997415 0.82050464997415 0.33316609184519 15.999 > 8 60 O 0.82050464997415 0.82050464997415 0.33316609184519 15.999 > 8 61 O 0.32050464997415 0.32050464997415 0.83316609184519 15.999 > 8 62 O 0.82050464997415 0.32050464997415 0.83316609184519 15.999 > 8 63 O 0.32050464997415 0.82050464997415 0.83316609184519 15.999 > 8 64 O 0.82050464997415 0.82050464997415 0.83316609184519 15.999 > 8 65 O 0.17949535002586 0.17949535002586 0.16683390815481 15.999 > 9 66 O 0.67949535002586 0.17949535002586 0.16683390815481 15.999 > 9 67 O 0.17949535002586 0.67949535002586 0.16683390815481 15.999 > 9 68 O 0.67949535002586 0.67949535002586 0.16683390815481 15.999 > 9 69 O 0.17949535002586 0.17949535002586 0.66683390815481 15.999 > 9 70 O 0.67949535002586 0.17949535002586 0.66683390815481 15.999 > 9 71 O 0.17949535002586 0.67949535002586 0.66683390815481 15.999 > 9 72 O 0.67949535002586 0.67949535002586 0.66683390815481 15.999 > 9 73 O 0.00000000000000 0.32050464997415 0.16683390815481 15.999 > 10 74 O 0.50000000000000 0.32050464997415 0.16683390815481 15.999 > 10 75 O 0.00000000000000 0.82050464997415 0.16683390815481 15.999 > 10 76 O 0.50000000000000 0.82050464997415 0.16683390815481 15.999 > 10 77 O 0.00000000000000 0.32050464997415 0.66683390815481 15.999 > 10 78 O 0.50000000000000 0.32050464997415 0.66683390815481 15.999 > 10 79 O 0.00000000000000 0.82050464997415 0.66683390815481 15.999 > 10 80 O 0.50000000000000 0.82050464997415 0.66683390815481 15.999 > 10 81 O 0.00000000000000 0.17949535002586 0.33316609184519 15.999 > 11 82 O 0.50000000000000 0.17949535002586 0.33316609184519 15.999 > 11 83 O 0.00000000000000 0.67949535002586 0.33316609184519 15.999 > 11 84 O 0.50000000000000 0.67949535002586 0.33316609184519 15.999 > 11 85 O 0.00000000000000 0.17949535002586 0.83316609184519 15.999 > 11 86 O 0.50000000000000 0.17949535002586 0.83316609184519 15.999 > 11 87 O 0.00000000000000 0.67949535002586 0.83316609184519 15.999 > 11 88 O 0.50000000000000 0.67949535002586 0.83316609184519 15.999 > 11 *89 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 12 90 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 12 91 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 12 92 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 12 93 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 12 94 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 12 95 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 12 96 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 12 97 O 0.32050464997415 0.00000000000000 0.16683390815481 15.999 > 13 98 O 0.82050464997415 0.00000000000000 0.16683390815481 15.999 > 13 99 O 0.32050464997415 0.50000000000000 0.16683390815481 15.999 > 13 100 O 0.82050464997415 0.50000000000000 0.16683390815481 15.999 > 13 101 O 0.32050464997415 0.00000000000000 0.66683390815481 15.999 > 13 102 O 0.82050464997415 0.00000000000000 0.66683390815481 15.999 > 13 103 O 0.32050464997415 0.50000000000000 0.66683390815481 15.999 > 13 104 O 0.82050464997415 0.50000000000000 0.66683390815481 15.999 > 13 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5271907 0.0000000 0.0000000 0.0000000 4.5271907 0.0000000 0.0000000 0.0000000 4.2236401 -------------------------- Born effective charges -------------------------- 1 Rb 1.1675384 -0.0000000 0.0000000 0.0000000 1.1675384 -0.0000000 -0.0000000 0.0000000 1.5684138 2 Rb 1.1675384 -0.0000000 0.0000000 0.0000000 1.1675384 -0.0000000 -0.0000000 0.0000000 1.5684138 3 In 2.8847523 -0.0000000 0.0000000 0.0000000 2.8847523 -0.0000000 -0.0000000 0.0000000 3.1642022 4 In 3.4542005 -0.0000000 0.0000000 0.0000000 3.4542005 -0.0000000 -0.0000000 0.0000000 2.4176587 5 In 2.8847523 -0.0000000 0.0000000 0.0000000 2.8847523 -0.0000000 -0.0000000 0.0000000 3.1642022 6 In 3.4542005 -0.0000000 0.0000000 0.0000000 3.4542005 -0.0000000 -0.0000000 0.0000000 2.4176587 7 O -2.3856862 -0.0000000 0.4468657 0.0000000 -2.1145031 -0.0000000 0.4390437 0.0000000 -1.8066757 8 O -2.1822989 -0.1174257 -0.2234329 -0.1174257 -2.3178904 -0.3869970 -0.2195219 -0.3802230 -1.8066757 9 O -2.1822989 -0.1174257 -0.2234329 -0.1174257 -2.3178904 -0.3869970 -0.2195219 -0.3802230 -1.8066757 10 O -2.1822989 0.1174257 -0.2234329 0.1174257 -2.3178904 0.3869970 -0.2195219 0.3802230 -1.8066757 11 O -2.1822989 0.1174257 -0.2234329 0.1174257 -2.3178904 0.3869970 -0.2195219 0.3802230 -1.8066757 12 O -1.5124143 -0.0000000 0.0000000 0.0000000 -1.5124143 -0.0000000 -0.0000000 0.0000000 -3.4604955 13 O -2.3856862 -0.0000000 0.4468657 0.0000000 -2.1145031 -0.0000000 0.4390437 0.0000000 -1.8066757 ---------------------------------------------------------------------------- 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: 312/312 Permutation basis: 6474/6474 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 594 Number of blocks in projector: 404 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 276 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 210 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 108 Use standard eigh solver. Tree of FC basis block matrices: - (594, 581), data: False |-- (108, 103), data: True |-- (210, 208), data: True |-- (276, 270), data: True ----- Solver_atoms: 1 -- 104 / 104 Time (Solver_compr_matrix_reshape): 0.010 Solver_block: 100 / 160 - Time: 0.434 Solver_block: 160 / 160 - Time: 0.301 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.753 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 312/312 Permutation basis: 6474/6474 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 594 Number of blocks in projector: 404 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 276 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 210 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 108 Use standard eigh solver. Tree of FC basis block matrices: - (594, 581), data: False |-- (108, 103), data: True |-- (210, 208), data: True |-- (276, 270), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:26:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:26:27]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-31m (162) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.658593093146992 0.000000000000000 0.000000000000000 b -2.829296546573496 4.900485368344460 0.000000000000000 c 0.000000000000000 0.000000000000000 7.347214110000000 Atomic positions (fractional): 1 Rb 0.33333333333333 0.66666666666667 0.00000000000000 85.468 2 Rb 0.66666666666667 0.33333333333333 0.00000000000000 85.468 3 In 0.00000000000000 0.00000000000000 0.72305217393827 114.818 4 In 0.66666666666667 0.33333333333333 0.50000000000000 114.818 5 In 0.00000000000000 0.00000000000000 0.27694782606173 114.818 6 In 0.33333333333333 0.66666666666667 0.50000000000000 114.818 7 O 0.35899070005171 0.00000000000000 0.66633218369039 15.999 8 O 0.64100929994829 0.64100929994829 0.66633218369039 15.999 9 O 0.35899070005171 0.35899070005171 0.33366781630961 15.999 10 O 0.00000000000000 0.64100929994829 0.33366781630961 15.999 11 O 0.00000000000000 0.35899070005171 0.66633218369039 15.999 12 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 13 O 0.64100929994829 0.00000000000000 0.33366781630961 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.317186186293984 0.000000000000000 0.000000000000000 b -5.658593093146992 9.800970736688919 0.000000000000000 c 0.000000000000000 0.000000000000000 14.694428220000001 Atomic positions (fractional): 1 Rb 0.16666666666667 0.33333333333333 0.00000000000000 85.468 > 1 2 Rb 0.66666666666667 0.33333333333333 0.00000000000000 85.468 > 1 3 Rb 0.16666666666667 0.83333333333333 0.00000000000000 85.468 > 1 4 Rb 0.66666666666667 0.83333333333333 0.00000000000000 85.468 > 1 5 Rb 0.16666666666667 0.33333333333333 0.50000000000000 85.468 > 1 6 Rb 0.66666666666667 0.33333333333333 0.50000000000000 85.468 > 1 7 Rb 0.16666666666667 0.83333333333333 0.50000000000000 85.468 > 1 8 Rb 0.66666666666667 0.83333333333333 0.50000000000000 85.468 > 1 9 Rb 0.33333333333333 0.16666666666667 0.00000000000000 85.468 > 9 10 Rb 0.83333333333333 0.16666666666667 0.00000000000000 85.468 > 9 11 Rb 0.33333333333333 0.66666666666667 0.00000000000000 85.468 > 9 12 Rb 0.83333333333333 0.66666666666667 0.00000000000000 85.468 > 9 13 Rb 0.33333333333333 0.16666666666667 0.50000000000000 85.468 > 9 14 Rb 0.83333333333333 0.16666666666667 0.50000000000000 85.468 > 9 15 Rb 0.33333333333333 0.66666666666667 0.50000000000000 85.468 > 9 16 Rb 0.83333333333333 0.66666666666667 0.50000000000000 85.468 > 9 17 In 0.00000000000000 0.00000000000000 0.36152608696913 114.818 > 17 18 In 0.50000000000000 0.00000000000000 0.36152608696913 114.818 > 17 19 In 0.00000000000000 0.50000000000000 0.36152608696913 114.818 > 17 20 In 0.50000000000000 0.50000000000000 0.36152608696913 114.818 > 17 21 In 0.00000000000000 0.00000000000000 0.86152608696913 114.818 > 17 22 In 0.50000000000000 0.00000000000000 0.86152608696913 114.818 > 17 23 In 0.00000000000000 0.50000000000000 0.86152608696913 114.818 > 17 24 In 0.50000000000000 0.50000000000000 0.86152608696913 114.818 > 17 25 In 0.33333333333333 0.16666666666667 0.25000000000000 114.818 > 25 26 In 0.83333333333333 0.16666666666667 0.25000000000000 114.818 > 25 27 In 0.33333333333333 0.66666666666667 0.25000000000000 114.818 > 25 28 In 0.83333333333333 0.66666666666667 0.25000000000000 114.818 > 25 29 In 0.33333333333333 0.16666666666667 0.75000000000000 114.818 > 25 30 In 0.83333333333333 0.16666666666667 0.75000000000000 114.818 > 25 31 In 0.33333333333333 0.66666666666667 0.75000000000000 114.818 > 25 32 In 0.83333333333333 0.66666666666667 0.75000000000000 114.818 > 25 33 In 0.00000000000000 0.00000000000000 0.13847391303087 114.818 > 33 34 In 0.50000000000000 0.00000000000000 0.13847391303087 114.818 > 33 35 In 0.00000000000000 0.50000000000000 0.13847391303087 114.818 > 33 36 In 0.50000000000000 0.50000000000000 0.13847391303087 114.818 > 33 37 In 0.00000000000000 0.00000000000000 0.63847391303087 114.818 > 33 38 In 0.50000000000000 0.00000000000000 0.63847391303087 114.818 > 33 39 In 0.00000000000000 0.50000000000000 0.63847391303087 114.818 > 33 40 In 0.50000000000000 0.50000000000000 0.63847391303087 114.818 > 33 41 In 0.16666666666667 0.33333333333333 0.25000000000000 114.818 > 41 42 In 0.66666666666667 0.33333333333333 0.25000000000000 114.818 > 41 43 In 0.16666666666667 0.83333333333333 0.25000000000000 114.818 > 41 44 In 0.66666666666667 0.83333333333333 0.25000000000000 114.818 > 41 45 In 0.16666666666667 0.33333333333333 0.75000000000000 114.818 > 41 46 In 0.66666666666667 0.33333333333333 0.75000000000000 114.818 > 41 47 In 0.16666666666667 0.83333333333333 0.75000000000000 114.818 > 41 48 In 0.66666666666667 0.83333333333333 0.75000000000000 114.818 > 41 49 O 0.17949535002586 0.00000000000000 0.33316609184519 15.999 > 49 50 O 0.67949535002586 0.00000000000000 0.33316609184519 15.999 > 49 51 O 0.17949535002586 0.50000000000000 0.33316609184519 15.999 > 49 52 O 0.67949535002586 0.50000000000000 0.33316609184519 15.999 > 49 53 O 0.17949535002586 0.00000000000000 0.83316609184519 15.999 > 49 54 O 0.67949535002586 0.00000000000000 0.83316609184519 15.999 > 49 55 O 0.17949535002586 0.50000000000000 0.83316609184519 15.999 > 49 56 O 0.67949535002586 0.50000000000000 0.83316609184519 15.999 > 49 57 O 0.32050464997415 0.32050464997415 0.33316609184519 15.999 > 57 58 O 0.82050464997415 0.32050464997415 0.33316609184519 15.999 > 57 59 O 0.32050464997415 0.82050464997415 0.33316609184519 15.999 > 57 60 O 0.82050464997415 0.82050464997415 0.33316609184519 15.999 > 57 61 O 0.32050464997415 0.32050464997415 0.83316609184519 15.999 > 57 62 O 0.82050464997415 0.32050464997415 0.83316609184519 15.999 > 57 63 O 0.32050464997415 0.82050464997415 0.83316609184519 15.999 > 57 64 O 0.82050464997415 0.82050464997415 0.83316609184519 15.999 > 57 65 O 0.17949535002586 0.17949535002586 0.16683390815481 15.999 > 65 66 O 0.67949535002586 0.17949535002586 0.16683390815481 15.999 > 65 67 O 0.17949535002586 0.67949535002586 0.16683390815481 15.999 > 65 68 O 0.67949535002586 0.67949535002586 0.16683390815481 15.999 > 65 69 O 0.17949535002586 0.17949535002586 0.66683390815481 15.999 > 65 70 O 0.67949535002586 0.17949535002586 0.66683390815481 15.999 > 65 71 O 0.17949535002586 0.67949535002586 0.66683390815481 15.999 > 65 72 O 0.67949535002586 0.67949535002586 0.66683390815481 15.999 > 65 73 O 0.00000000000000 0.32050464997415 0.16683390815481 15.999 > 73 74 O 0.50000000000000 0.32050464997415 0.16683390815481 15.999 > 73 75 O 0.00000000000000 0.82050464997415 0.16683390815481 15.999 > 73 76 O 0.50000000000000 0.82050464997415 0.16683390815481 15.999 > 73 77 O 0.00000000000000 0.32050464997415 0.66683390815481 15.999 > 73 78 O 0.50000000000000 0.32050464997415 0.66683390815481 15.999 > 73 79 O 0.00000000000000 0.82050464997415 0.66683390815481 15.999 > 73 80 O 0.50000000000000 0.82050464997415 0.66683390815481 15.999 > 73 81 O 0.00000000000000 0.17949535002586 0.33316609184519 15.999 > 81 82 O 0.50000000000000 0.17949535002586 0.33316609184519 15.999 > 81 83 O 0.00000000000000 0.67949535002586 0.33316609184519 15.999 > 81 84 O 0.50000000000000 0.67949535002586 0.33316609184519 15.999 > 81 85 O 0.00000000000000 0.17949535002586 0.83316609184519 15.999 > 81 86 O 0.50000000000000 0.17949535002586 0.83316609184519 15.999 > 81 87 O 0.00000000000000 0.67949535002586 0.83316609184519 15.999 > 81 88 O 0.50000000000000 0.67949535002586 0.83316609184519 15.999 > 81 89 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 89 90 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 89 91 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 89 92 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 89 93 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 89 94 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 89 95 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 89 96 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 89 97 O 0.32050464997415 0.00000000000000 0.16683390815481 15.999 > 97 98 O 0.82050464997415 0.00000000000000 0.16683390815481 15.999 > 97 99 O 0.32050464997415 0.50000000000000 0.16683390815481 15.999 > 97 100 O 0.82050464997415 0.50000000000000 0.16683390815481 15.999 > 97 101 O 0.32050464997415 0.00000000000000 0.66683390815481 15.999 > 97 102 O 0.82050464997415 0.00000000000000 0.66683390815481 15.999 > 97 103 O 0.32050464997415 0.50000000000000 0.66683390815481 15.999 > 97 104 O 0.82050464997415 0.50000000000000 0.66683390815481 15.999 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5271907 0.0000000 0.0000000 0.0000000 4.5271907 0.0000000 0.0000000 0.0000000 4.2236401 -------------------------- Born effective charges -------------------------- 1 Rb 1.1675384 -0.0000000 0.0000000 0.0000000 1.1675384 -0.0000000 -0.0000000 0.0000000 1.5684138 2 Rb 1.1675384 -0.0000000 0.0000000 0.0000000 1.1675384 -0.0000000 -0.0000000 0.0000000 1.5684138 3 In 2.8847523 -0.0000000 0.0000000 0.0000000 2.8847523 -0.0000000 -0.0000000 0.0000000 3.1642022 4 In 3.4542005 -0.0000000 0.0000000 0.0000000 3.4542005 -0.0000000 -0.0000000 0.0000000 2.4176587 5 In 2.8847523 -0.0000000 0.0000000 0.0000000 2.8847523 -0.0000000 -0.0000000 0.0000000 3.1642022 6 In 3.4542005 -0.0000000 0.0000000 0.0000000 3.4542005 -0.0000000 -0.0000000 0.0000000 2.4176587 7 O -2.3856862 -0.0000000 0.4468657 0.0000000 -2.1145031 -0.0000000 0.4390437 0.0000000 -1.8066757 8 O -2.1822989 -0.1174257 -0.2234329 -0.1174257 -2.3178904 -0.3869970 -0.2195219 -0.3802230 -1.8066757 9 O -2.1822989 -0.1174257 -0.2234329 -0.1174257 -2.3178904 -0.3869970 -0.2195219 -0.3802230 -1.8066757 10 O -2.1822989 0.1174257 -0.2234329 0.1174257 -2.3178904 0.3869970 -0.2195219 0.3802230 -1.8066757 11 O -2.1822989 0.1174257 -0.2234329 0.1174257 -2.3178904 0.3869970 -0.2195219 0.3802230 -1.8066757 12 O -1.5124143 -0.0000000 0.0000000 0.0000000 -1.5124143 -0.0000000 -0.0000000 0.0000000 -3.4604955 13 O -2.3856862 -0.0000000 0.4468657 0.0000000 -2.1145031 -0.0000000 0.4390437 0.0000000 -1.8066757 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 89, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000020 (yxz) -0.00000020 (yxz) -0.00000020 (yzx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000009 (zx) -0.00000009 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:26:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:26:36]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-31m (162) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.658593093146992 0.000000000000000 0.000000000000000 b -2.829296546573496 4.900485368344460 0.000000000000000 c 0.000000000000000 0.000000000000000 7.347214110000000 Atomic positions (fractional): 1 Rb 0.33333333333333 0.66666666666667 0.00000000000000 85.468 2 Rb 0.66666666666667 0.33333333333333 0.00000000000000 85.468 3 In 0.00000000000000 0.00000000000000 0.72305217393827 114.818 4 In 0.66666666666667 0.33333333333333 0.50000000000000 114.818 5 In 0.00000000000000 0.00000000000000 0.27694782606173 114.818 6 In 0.33333333333333 0.66666666666667 0.50000000000000 114.818 7 O 0.35899070005171 0.00000000000000 0.66633218369039 15.999 8 O 0.64100929994829 0.64100929994829 0.66633218369039 15.999 9 O 0.35899070005171 0.35899070005171 0.33366781630961 15.999 10 O 0.00000000000000 0.64100929994829 0.33366781630961 15.999 11 O 0.00000000000000 0.35899070005171 0.66633218369039 15.999 12 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 13 O 0.64100929994829 0.00000000000000 0.33366781630961 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.317186186293984 0.000000000000000 0.000000000000000 b -5.658593093146992 9.800970736688919 0.000000000000000 c 0.000000000000000 0.000000000000000 14.694428220000001 Atomic positions (fractional): 1 Rb 0.16666666666667 0.33333333333333 0.00000000000000 85.468 > 1 2 Rb 0.66666666666667 0.33333333333333 0.00000000000000 85.468 > 1 3 Rb 0.16666666666667 0.83333333333333 0.00000000000000 85.468 > 1 4 Rb 0.66666666666667 0.83333333333333 0.00000000000000 85.468 > 1 5 Rb 0.16666666666667 0.33333333333333 0.50000000000000 85.468 > 1 6 Rb 0.66666666666667 0.33333333333333 0.50000000000000 85.468 > 1 7 Rb 0.16666666666667 0.83333333333333 0.50000000000000 85.468 > 1 8 Rb 0.66666666666667 0.83333333333333 0.50000000000000 85.468 > 1 9 Rb 0.33333333333333 0.16666666666667 0.00000000000000 85.468 > 9 10 Rb 0.83333333333333 0.16666666666667 0.00000000000000 85.468 > 9 11 Rb 0.33333333333333 0.66666666666667 0.00000000000000 85.468 > 9 12 Rb 0.83333333333333 0.66666666666667 0.00000000000000 85.468 > 9 13 Rb 0.33333333333333 0.16666666666667 0.50000000000000 85.468 > 9 14 Rb 0.83333333333333 0.16666666666667 0.50000000000000 85.468 > 9 15 Rb 0.33333333333333 0.66666666666667 0.50000000000000 85.468 > 9 16 Rb 0.83333333333333 0.66666666666667 0.50000000000000 85.468 > 9 17 In 0.00000000000000 0.00000000000000 0.36152608696913 114.818 > 17 18 In 0.50000000000000 0.00000000000000 0.36152608696913 114.818 > 17 19 In 0.00000000000000 0.50000000000000 0.36152608696913 114.818 > 17 20 In 0.50000000000000 0.50000000000000 0.36152608696913 114.818 > 17 21 In 0.00000000000000 0.00000000000000 0.86152608696913 114.818 > 17 22 In 0.50000000000000 0.00000000000000 0.86152608696913 114.818 > 17 23 In 0.00000000000000 0.50000000000000 0.86152608696913 114.818 > 17 24 In 0.50000000000000 0.50000000000000 0.86152608696913 114.818 > 17 25 In 0.33333333333333 0.16666666666667 0.25000000000000 114.818 > 25 26 In 0.83333333333333 0.16666666666667 0.25000000000000 114.818 > 25 27 In 0.33333333333333 0.66666666666667 0.25000000000000 114.818 > 25 28 In 0.83333333333333 0.66666666666667 0.25000000000000 114.818 > 25 29 In 0.33333333333333 0.16666666666667 0.75000000000000 114.818 > 25 30 In 0.83333333333333 0.16666666666667 0.75000000000000 114.818 > 25 31 In 0.33333333333333 0.66666666666667 0.75000000000000 114.818 > 25 32 In 0.83333333333333 0.66666666666667 0.75000000000000 114.818 > 25 33 In 0.00000000000000 0.00000000000000 0.13847391303087 114.818 > 33 34 In 0.50000000000000 0.00000000000000 0.13847391303087 114.818 > 33 35 In 0.00000000000000 0.50000000000000 0.13847391303087 114.818 > 33 36 In 0.50000000000000 0.50000000000000 0.13847391303087 114.818 > 33 37 In 0.00000000000000 0.00000000000000 0.63847391303087 114.818 > 33 38 In 0.50000000000000 0.00000000000000 0.63847391303087 114.818 > 33 39 In 0.00000000000000 0.50000000000000 0.63847391303087 114.818 > 33 40 In 0.50000000000000 0.50000000000000 0.63847391303087 114.818 > 33 41 In 0.16666666666667 0.33333333333333 0.25000000000000 114.818 > 41 42 In 0.66666666666667 0.33333333333333 0.25000000000000 114.818 > 41 43 In 0.16666666666667 0.83333333333333 0.25000000000000 114.818 > 41 44 In 0.66666666666667 0.83333333333333 0.25000000000000 114.818 > 41 45 In 0.16666666666667 0.33333333333333 0.75000000000000 114.818 > 41 46 In 0.66666666666667 0.33333333333333 0.75000000000000 114.818 > 41 47 In 0.16666666666667 0.83333333333333 0.75000000000000 114.818 > 41 48 In 0.66666666666667 0.83333333333333 0.75000000000000 114.818 > 41 49 O 0.17949535002586 0.00000000000000 0.33316609184519 15.999 > 49 50 O 0.67949535002586 0.00000000000000 0.33316609184519 15.999 > 49 51 O 0.17949535002586 0.50000000000000 0.33316609184519 15.999 > 49 52 O 0.67949535002586 0.50000000000000 0.33316609184519 15.999 > 49 53 O 0.17949535002586 0.00000000000000 0.83316609184519 15.999 > 49 54 O 0.67949535002586 0.00000000000000 0.83316609184519 15.999 > 49 55 O 0.17949535002586 0.50000000000000 0.83316609184519 15.999 > 49 56 O 0.67949535002586 0.50000000000000 0.83316609184519 15.999 > 49 57 O 0.32050464997415 0.32050464997415 0.33316609184519 15.999 > 57 58 O 0.82050464997415 0.32050464997415 0.33316609184519 15.999 > 57 59 O 0.32050464997415 0.82050464997415 0.33316609184519 15.999 > 57 60 O 0.82050464997415 0.82050464997415 0.33316609184519 15.999 > 57 61 O 0.32050464997415 0.32050464997415 0.83316609184519 15.999 > 57 62 O 0.82050464997415 0.32050464997415 0.83316609184519 15.999 > 57 63 O 0.32050464997415 0.82050464997415 0.83316609184519 15.999 > 57 64 O 0.82050464997415 0.82050464997415 0.83316609184519 15.999 > 57 65 O 0.17949535002586 0.17949535002586 0.16683390815481 15.999 > 65 66 O 0.67949535002586 0.17949535002586 0.16683390815481 15.999 > 65 67 O 0.17949535002586 0.67949535002586 0.16683390815481 15.999 > 65 68 O 0.67949535002586 0.67949535002586 0.16683390815481 15.999 > 65 69 O 0.17949535002586 0.17949535002586 0.66683390815481 15.999 > 65 70 O 0.67949535002586 0.17949535002586 0.66683390815481 15.999 > 65 71 O 0.17949535002586 0.67949535002586 0.66683390815481 15.999 > 65 72 O 0.67949535002586 0.67949535002586 0.66683390815481 15.999 > 65 73 O 0.00000000000000 0.32050464997415 0.16683390815481 15.999 > 73 74 O 0.50000000000000 0.32050464997415 0.16683390815481 15.999 > 73 75 O 0.00000000000000 0.82050464997415 0.16683390815481 15.999 > 73 76 O 0.50000000000000 0.82050464997415 0.16683390815481 15.999 > 73 77 O 0.00000000000000 0.32050464997415 0.66683390815481 15.999 > 73 78 O 0.50000000000000 0.32050464997415 0.66683390815481 15.999 > 73 79 O 0.00000000000000 0.82050464997415 0.66683390815481 15.999 > 73 80 O 0.50000000000000 0.82050464997415 0.66683390815481 15.999 > 73 81 O 0.00000000000000 0.17949535002586 0.33316609184519 15.999 > 81 82 O 0.50000000000000 0.17949535002586 0.33316609184519 15.999 > 81 83 O 0.00000000000000 0.67949535002586 0.33316609184519 15.999 > 81 84 O 0.50000000000000 0.67949535002586 0.33316609184519 15.999 > 81 85 O 0.00000000000000 0.17949535002586 0.83316609184519 15.999 > 81 86 O 0.50000000000000 0.17949535002586 0.83316609184519 15.999 > 81 87 O 0.00000000000000 0.67949535002586 0.83316609184519 15.999 > 81 88 O 0.50000000000000 0.67949535002586 0.83316609184519 15.999 > 81 89 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 89 90 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 89 91 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 89 92 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 89 93 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 89 94 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 89 95 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 89 96 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 89 97 O 0.32050464997415 0.00000000000000 0.16683390815481 15.999 > 97 98 O 0.82050464997415 0.00000000000000 0.16683390815481 15.999 > 97 99 O 0.32050464997415 0.50000000000000 0.16683390815481 15.999 > 97 100 O 0.82050464997415 0.50000000000000 0.16683390815481 15.999 > 97 101 O 0.32050464997415 0.00000000000000 0.66683390815481 15.999 > 97 102 O 0.82050464997415 0.00000000000000 0.66683390815481 15.999 > 97 103 O 0.32050464997415 0.50000000000000 0.66683390815481 15.999 > 97 104 O 0.82050464997415 0.50000000000000 0.66683390815481 15.999 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.5271907 0.0000000 0.0000000 0.0000000 4.5271907 0.0000000 0.0000000 0.0000000 4.2236401 -------------------------- Born effective charges -------------------------- 1 Rb 1.1675384 -0.0000000 0.0000000 0.0000000 1.1675384 -0.0000000 -0.0000000 0.0000000 1.5684138 2 Rb 1.1675384 -0.0000000 0.0000000 0.0000000 1.1675384 -0.0000000 -0.0000000 0.0000000 1.5684138 3 In 2.8847523 -0.0000000 0.0000000 0.0000000 2.8847523 -0.0000000 -0.0000000 0.0000000 3.1642022 4 In 3.4542005 -0.0000000 0.0000000 0.0000000 3.4542005 -0.0000000 -0.0000000 0.0000000 2.4176587 5 In 2.8847523 -0.0000000 0.0000000 0.0000000 2.8847523 -0.0000000 -0.0000000 0.0000000 3.1642022 6 In 3.4542005 -0.0000000 0.0000000 0.0000000 3.4542005 -0.0000000 -0.0000000 0.0000000 2.4176587 7 O -2.3856862 -0.0000000 0.4468657 0.0000000 -2.1145031 -0.0000000 0.4390437 0.0000000 -1.8066757 8 O -2.1822989 -0.1174257 -0.2234329 -0.1174257 -2.3178904 -0.3869970 -0.2195219 -0.3802230 -1.8066757 9 O -2.1822989 -0.1174257 -0.2234329 -0.1174257 -2.3178904 -0.3869970 -0.2195219 -0.3802230 -1.8066757 10 O -2.1822989 0.1174257 -0.2234329 0.1174257 -2.3178904 0.3869970 -0.2195219 0.3802230 -1.8066757 11 O -2.1822989 0.1174257 -0.2234329 0.1174257 -2.3178904 0.3869970 -0.2195219 0.3802230 -1.8066757 12 O -1.5124143 -0.0000000 0.0000000 0.0000000 -1.5124143 -0.0000000 -0.0000000 0.0000000 -3.4604955 13 O -2.3856862 -0.0000000 0.4468657 0.0000000 -2.1145031 -0.0000000 0.4390437 0.0000000 -1.8066757 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000020 (yxz) -0.00000020 (yxz) -0.00000020 (yzx) 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 ... [ 10 10 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.71, Number of G-points: 287, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/80) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 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 1.067 ( 0.000 0.000 0.000) 0.000 1.067 ( 0.000 0.000 0.000) 0.000 1.597 ( 0.000 0.000 0.000) 0.000 2.589 ( 0.000 0.000 0.000) 0.000 2.589 ( 0.000 0.000 0.000) 0.000 2.990 ( 0.000 0.000 0.000) 0.000 3.082 ( 0.000 0.000 0.000) 0.000 3.082 ( 0.000 0.000 0.000) 0.000 3.351 ( 0.000 0.000 0.000) 0.000 3.608 ( 0.000 0.000 0.000) 0.000 3.608 ( 0.000 0.000 0.000) 0.000 3.824 ( 0.000 0.000 0.000) 0.000 5.309 ( 0.000 0.000 0.000) 0.000 5.309 ( 0.000 0.000 0.000) 0.000 5.352 ( 0.000 0.000 0.000) 0.000 5.352 ( 0.000 0.000 0.000) 0.000 6.477 ( 0.000 0.000 0.000) 0.000 8.216 ( 0.000 0.000 0.000) 0.000 8.216 ( 0.000 0.000 0.000) 0.000 8.544 ( 0.000 0.000 0.000) 0.000 8.544 ( 0.000 0.000 0.000) 0.000 9.287 ( 0.000 0.000 0.000) 0.000 10.444 ( 0.000 0.000 0.000) 0.000 10.444 ( 0.000 0.000 0.000) 0.000 10.649 ( 0.000 0.000 0.000) 0.000 11.388 ( 0.000 0.000 0.000) 0.000 11.388 ( 0.000 0.000 0.000) 0.000 12.203 ( 0.000 0.000 0.000) 0.000 13.882 ( 0.000 0.000 0.000) 0.000 15.071 ( 0.000 0.000 0.000) 0.000 15.071 ( 0.000 0.000 0.000) 0.000 15.296 ( 0.000 0.000 0.000) 0.000 16.736 ( 0.000 0.000 0.000) 0.000 16.736 ( 0.000 0.000 0.000) 0.000 17.688 ( 0.000 0.000 0.000) 0.000 21.635 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/80) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.409 ( 16.773 9.684 0.000) 19.368 0.581 ( 23.397 13.509 0.000) 27.017 1.001 ( 40.048 23.122 0.000) 46.244 1.090 ( 2.237 1.291 0.000) 2.583 1.616 ( 1.551 0.896 0.000) 1.791 2.006 ( 8.587 4.958 0.000) 9.916 2.514 ( -5.570 -3.216 0.000) 6.432 2.733 ( -3.581 -2.068 0.000) 4.135 2.907 ( -5.760 -3.326 0.000) 6.651 3.080 ( -0.927 -0.535 0.000) 1.071 3.144 ( 4.186 2.417 0.000) 4.834 3.382 ( 1.942 1.121 0.000) 2.242 3.623 ( 1.089 0.629 0.000) 1.258 3.646 ( 2.452 1.416 0.000) 2.832 3.832 ( 0.965 0.557 0.000) 1.114 4.971 ( -17.885 -10.326 0.000) 20.651 5.008 ( -14.163 -8.177 0.000) 16.354 5.594 ( 7.331 4.233 0.000) 8.465 5.615 ( 10.919 6.304 0.000) 12.608 6.496 ( 1.657 0.957 0.000) 1.914 8.169 ( -3.941 -2.275 0.000) 4.550 8.467 ( -4.089 -2.361 0.000) 4.721 8.581 ( 2.718 1.569 0.000) 3.139 8.898 ( 8.468 4.889 0.000) 9.778 9.216 ( -3.937 -2.273 0.000) 4.545 10.459 ( 1.226 0.708 0.000) 1.416 10.596 ( 10.245 5.915 0.000) 11.830 10.605 ( -3.686 -2.128 0.000) 4.257 11.338 ( -3.348 -1.933 0.000) 3.866 12.198 ( -0.347 -0.200 0.000) 0.401 13.021 ( -1.982 -1.144 0.000) 2.288 13.824 ( -4.806 -2.775 0.000) 5.550 15.095 ( 1.772 1.023 0.000) 2.046 15.269 ( -2.073 -1.197 0.000) 2.394 16.726 ( -0.689 -0.398 0.000) 0.795 16.737 ( 0.026 0.015 0.000) 0.030 17.108 ( 2.058 1.188 0.000) 2.377 17.696 ( 0.595 0.344 0.000) 0.687 21.629 ( -0.488 -0.282 0.000) 0.563 ======================= Grid point 2 (3/80) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( 12.334 7.121 0.000) 14.242 1.006 ( 9.573 5.527 0.000) 11.054 1.255 ( 14.637 8.451 0.000) 16.901 1.664 ( 2.370 1.368 0.000) 2.737 1.744 ( 18.313 10.573 0.000) 21.146 2.353 ( 22.640 13.071 0.000) 26.142 2.378 ( -4.930 -2.846 0.000) 5.693 2.697 ( 2.019 1.166 0.000) 2.332 2.752 ( -6.819 -3.937 0.000) 7.874 3.041 ( -2.115 -1.221 0.000) 2.442 3.249 ( 4.452 2.570 0.000) 5.140 3.411 ( 0.186 0.108 0.000) 0.215 3.643 ( 0.295 0.170 0.000) 0.340 3.677 ( -0.221 -0.128 0.000) 0.256 3.881 ( 2.880 1.663 0.000) 3.326 4.527 ( -18.722 -10.809 0.000) 21.618 4.670 ( -14.193 -8.194 0.000) 16.388 5.691 ( 0.720 0.416 0.000) 0.831 5.841 ( 8.157 4.709 0.000) 9.419 6.554 ( 3.188 1.840 0.000) 3.681 8.036 ( -7.023 -4.055 0.000) 8.110 8.397 ( -1.732 -1.000 0.000) 2.000 8.664 ( 4.487 2.591 0.000) 5.181 9.113 ( 9.362 5.405 0.000) 10.810 9.175 ( 0.687 0.396 0.000) 0.793 10.475 ( -5.576 -3.219 0.000) 6.439 10.505 ( 0.965 0.557 0.000) 1.115 10.735 ( -2.119 -1.223 0.000) 2.447 11.345 ( 6.732 3.887 0.000) 7.773 12.193 ( 0.011 0.006 0.000) 0.012 12.961 ( -2.918 -1.685 0.000) 3.369 13.667 ( -8.162 -4.712 0.000) 9.424 15.132 ( 0.468 0.270 0.000) 0.540 15.221 ( -1.061 -0.613 0.000) 1.225 16.713 ( -0.272 -0.157 0.000) 0.314 16.736 ( -0.150 -0.087 0.000) 0.173 17.172 ( 3.199 1.847 0.000) 3.694 17.708 ( 0.299 0.173 0.000) 0.346 21.614 ( -0.756 -0.437 0.000) 0.873 ======================= Grid point 3 (4/80) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( 4.174 2.410 0.000) 4.820 1.152 ( 4.333 2.502 0.000) 5.003 1.603 ( 9.089 5.247 0.000) 10.495 1.752 ( 7.337 4.236 0.000) 8.473 1.908 ( 0.106 0.061 0.000) 0.122 2.316 ( -0.224 -0.129 0.000) 0.259 2.635 ( -1.544 -0.891 0.000) 1.782 2.759 ( 7.154 4.130 0.000) 8.260 2.971 ( 16.931 9.775 0.000) 19.550 2.983 ( -2.830 -1.634 0.000) 3.268 3.330 ( 0.589 0.340 0.000) 0.680 3.386 ( -2.317 -1.338 0.000) 2.676 3.646 ( -2.006 -1.158 0.000) 2.316 3.701 ( 9.705 5.603 0.000) 11.207 3.923 ( -0.611 -0.353 0.000) 0.706 4.154 ( -11.657 -6.730 0.000) 13.460 4.365 ( -10.687 -6.170 0.000) 12.340 5.625 ( -6.331 -3.655 0.000) 7.310 5.995 ( 4.914 2.837 0.000) 5.674 6.639 ( 3.719 2.147 0.000) 4.295 7.872 ( -6.127 -3.538 0.000) 7.075 8.381 ( 0.180 0.104 0.000) 0.208 8.793 ( 6.224 3.594 0.000) 7.187 9.222 ( 2.570 1.484 0.000) 2.967 9.332 ( 9.163 5.290 0.000) 10.581 10.292 ( -8.745 -5.049 0.000) 10.098 10.543 ( -11.208 -6.471 0.000) 12.942 10.556 ( 2.331 1.346 0.000) 2.692 11.594 ( 11.508 6.644 0.000) 13.288 12.199 ( 0.509 0.294 0.000) 0.588 12.896 ( -2.372 -1.369 0.000) 2.739 13.460 ( -8.855 -5.112 0.000) 10.225 15.103 ( -1.922 -1.110 0.000) 2.219 15.236 ( 1.381 0.797 0.000) 1.595 16.716 ( 0.497 0.287 0.000) 0.574 16.729 ( -0.391 -0.226 0.000) 0.451 17.252 ( 3.440 1.986 0.000) 3.972 17.705 ( -0.658 -0.380 0.000) 0.760 21.596 ( -0.716 -0.413 0.000) 0.827 ======================= Grid point 4 (5/80) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( 1.625 0.938 0.000) 1.876 1.200 ( 0.175 0.101 0.000) 0.202 1.659 ( -0.970 -0.560 0.000) 1.120 1.870 ( -2.072 -1.196 0.000) 2.392 1.942 ( 5.011 2.893 0.000) 5.786 2.383 ( 6.541 3.777 0.000) 7.553 2.693 ( 3.029 1.749 0.000) 3.498 2.846 ( -0.625 -0.361 0.000) 0.722 2.931 ( 0.716 0.413 0.000) 0.826 3.108 ( -1.094 -0.631 0.000) 1.263 3.297 ( -5.622 -3.246 0.000) 6.492 3.339 ( 2.670 1.542 0.000) 3.083 3.606 ( -0.687 -0.396 0.000) 0.793 3.810 ( -7.894 -4.557 0.000) 9.115 3.971 ( -4.024 -2.323 0.000) 4.647 4.165 ( 22.847 13.191 0.000) 26.381 4.218 ( -2.206 -1.274 0.000) 2.548 5.402 ( -11.933 -6.889 0.000) 13.779 6.076 ( 2.083 1.203 0.000) 2.405 6.715 ( 2.447 1.413 0.000) 2.826 7.766 ( -2.827 -1.632 0.000) 3.265 8.395 ( 0.749 0.432 0.000) 0.865 8.936 ( 5.245 3.028 0.000) 6.056 9.271 ( 1.265 0.730 0.000) 1.460 9.541 ( 8.376 4.836 0.000) 9.672 10.080 ( -8.804 -5.083 0.000) 10.167 10.298 ( -8.323 -4.806 0.000) 9.611 10.604 ( 1.507 0.870 0.000) 1.740 11.810 ( 6.178 3.567 0.000) 7.133 12.218 ( 1.031 0.595 0.000) 1.191 12.857 ( -0.905 -0.523 0.000) 1.045 13.277 ( -6.125 -3.536 0.000) 7.072 15.068 ( -0.951 -0.549 0.000) 1.098 15.262 ( 0.713 0.412 0.000) 0.823 16.719 ( -0.367 -0.212 0.000) 0.424 16.731 ( 0.622 0.359 0.000) 0.718 17.326 ( 2.577 1.488 0.000) 2.975 17.681 ( -1.150 -0.664 0.000) 1.328 21.582 ( -0.423 -0.244 0.000) 0.488 ======================= Grid point 5 (6/80) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( 0.000 0.000 0.000) 0.000 1.196 ( 0.000 0.000 0.000) 0.000 1.635 ( 0.000 0.000 0.000) 0.000 1.843 ( 0.000 0.000 0.000) 0.000 1.991 ( 0.000 0.000 0.000) 0.000 2.539 ( 0.000 0.000 0.000) 0.000 2.648 ( -0.000 -0.000 0.000) 0.000 2.805 ( 0.000 0.000 0.000) 0.000 3.078 ( -0.000 -0.000 0.000) 0.000 3.100 ( 0.000 0.000 0.000) 0.000 3.126 ( 0.000 0.000 0.000) 0.000 3.382 ( 0.000 0.000 0.000) 0.000 3.639 ( -0.000 -0.000 0.000) 0.000 3.657 ( 0.000 0.000 0.000) 0.000 3.920 ( 0.000 0.000 0.000) 0.000 4.200 ( 0.000 0.000 0.000) 0.000 4.522 ( -0.000 -0.000 0.000) 0.000 5.187 ( 0.000 0.000 0.000) 0.000 6.100 ( 0.000 0.000 0.000) 0.000 6.745 ( 0.000 0.000 0.000) 0.000 7.734 ( 0.000 0.000 0.000) 0.000 8.405 ( 0.000 0.000 0.000) 0.000 9.005 ( 0.000 0.000 0.000) 0.000 9.283 ( 0.000 0.000 0.000) 0.000 9.675 ( 0.000 0.000 0.000) 0.000 9.940 ( 0.000 0.000 0.000) 0.000 10.194 ( 0.000 0.000 0.000) 0.000 10.622 ( 0.000 0.000 0.000) 0.000 11.881 ( 0.000 0.000 0.000) 0.000 12.234 ( 0.000 0.000 0.000) 0.000 12.848 ( 0.000 0.000 0.000) 0.000 13.199 ( 0.000 0.000 0.000) 0.000 15.057 ( 0.000 0.000 0.000) 0.000 15.270 ( 0.000 0.000 0.000) 0.000 16.715 ( 0.000 0.000 0.000) 0.000 16.739 ( 0.000 0.000 0.000) 0.000 17.359 ( 0.000 0.000 0.000) 0.000 17.664 ( 0.000 0.000 0.000) 0.000 21.577 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/80) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( 10.711 18.551 -9.010) 23.239 0.884 ( 9.621 16.663 -6.566) 20.331 1.132 ( 2.303 3.988 -6.856) 8.259 1.611 ( 15.787 27.344 6.325) 32.202 1.649 ( 1.295 2.243 0.332) 2.611 2.230 ( 10.679 18.496 1.388) 21.403 2.409 ( -3.390 -5.872 0.079) 6.781 2.637 ( -2.978 -5.157 -6.687) 8.954 2.880 ( -1.097 -1.900 -0.342) 2.221 3.080 ( -0.350 -0.607 0.355) 0.785 3.143 ( 0.910 1.576 17.439) 17.533 3.431 ( 1.268 2.196 -11.124) 11.410 3.596 ( -1.276 -2.211 -0.402) 2.584 3.725 ( 2.308 3.997 1.614) 4.890 3.853 ( 0.866 1.500 -0.089) 1.734 4.681 ( -10.184 -17.640 0.312) 20.371 4.720 ( -9.495 -16.446 -0.257) 18.992 5.707 ( 2.434 4.216 0.046) 4.868 5.765 ( 4.548 7.878 0.243) 9.100 6.533 ( 1.480 2.563 -0.222) 2.968 8.179 ( 0.493 0.854 2.170) 2.384 8.239 ( -5.975 -10.349 2.097) 12.133 8.785 ( 5.155 8.929 -1.275) 10.389 8.942 ( 1.190 2.062 -13.064) 13.279 9.215 ( 1.613 2.793 11.414) 11.861 10.411 ( -1.520 -2.633 -0.437) 3.071 10.520 ( -3.500 -6.062 -0.537) 7.020 10.875 ( 8.822 15.280 -6.037) 18.648 11.242 ( -3.170 -5.491 0.175) 6.343 12.191 ( -0.215 -0.372 0.400) 0.587 12.984 ( -1.361 -2.357 3.575) 4.493 13.717 ( -4.269 -7.393 -0.015) 8.537 15.136 ( 1.504 2.605 0.018) 3.008 15.224 ( -1.655 -2.867 1.245) 3.537 16.635 ( -2.367 -4.100 -19.668) 20.230 16.823 ( 2.340 4.054 0.337) 4.693 17.143 ( 1.334 2.311 17.760) 17.959 17.705 ( 0.244 0.423 0.167) 0.516 21.619 ( -0.410 -0.711 0.384) 0.906 ======================= Grid point 13 (8/80) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( -2.344 17.216 -10.939) 20.531 1.101 ( 4.390 4.306 -2.696) 6.714 1.378 ( 18.152 3.139 -11.634) 21.787 1.709 ( 2.652 3.312 0.671) 4.295 1.926 ( 2.605 6.328 3.422) 7.651 2.327 ( -1.122 -0.960 -1.179) 1.890 2.548 ( 0.860 -7.799 -2.042) 8.108 2.712 ( 12.069 15.734 3.720) 20.176 2.885 ( 3.626 8.986 -5.468) 11.126 3.037 ( -3.183 0.867 3.224) 4.613 3.249 ( 6.795 1.713 16.072) 17.533 3.448 ( -2.055 1.854 -10.844) 11.192 3.545 ( 1.366 -5.883 -1.963) 6.351 3.770 ( -1.701 5.717 1.352) 6.116 3.893 ( 2.503 -0.840 1.020) 2.831 4.302 ( -13.758 -10.169 0.820) 17.128 4.410 ( -6.763 -15.389 0.171) 16.810 5.723 ( -4.455 2.003 0.364) 4.898 5.914 ( 5.947 1.919 -0.019) 6.249 6.597 ( 2.841 2.088 -0.455) 3.555 7.984 ( -9.947 -3.961 0.358) 10.713 8.284 ( 7.455 -2.316 0.769) 7.844 8.866 ( -4.241 11.364 -3.791) 12.708 9.084 ( 11.297 -1.316 -5.510) 12.638 9.307 ( 2.821 6.543 7.917) 10.651 10.346 ( -0.242 -9.500 0.850) 9.541 10.366 ( -5.151 -7.845 -1.442) 9.495 10.951 ( -15.684 14.466 -2.773) 21.517 11.352 ( 18.526 -1.636 -3.508) 18.926 12.181 ( 0.002 -1.430 0.606) 1.553 12.934 ( -2.163 -0.696 4.270) 4.837 13.539 ( -6.797 -7.458 -0.002) 10.090 15.146 ( -3.050 0.319 0.573) 3.120 15.207 ( 2.423 -0.065 0.211) 2.433 16.569 ( 1.151 -6.924 -20.142) 21.330 16.891 ( -1.734 8.215 4.352) 9.457 17.204 ( 3.338 1.433 14.418) 14.868 17.706 ( -0.266 -0.614 0.365) 0.762 21.602 ( -0.579 -0.658 0.682) 1.111 ======================= Grid point 14 (9/80) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( -3.419 8.776 -9.731) 13.542 1.182 ( -0.155 1.823 -4.213) 4.594 1.623 ( 6.167 -0.858 -8.395) 10.452 1.833 ( 6.386 3.012 -3.280) 7.785 1.956 ( -2.258 3.509 4.122) 5.865 2.333 ( 1.472 1.985 -2.605) 3.591 2.570 ( 9.036 -2.847 -1.004) 9.527 2.822 ( 0.421 -0.738 -8.195) 8.238 2.966 ( -3.516 -0.003 7.447) 8.235 3.114 ( 2.675 1.313 2.784) 4.078 3.288 ( -2.554 -2.028 6.971) 7.696 3.389 ( -2.243 0.145 -7.206) 7.549 3.560 ( 2.748 -4.226 1.819) 5.359 3.827 ( -2.663 -5.746 1.403) 6.487 4.015 ( 3.908 8.997 -0.379) 9.817 4.064 ( 2.799 7.834 1.612) 8.474 4.217 ( -1.495 -5.908 0.989) 6.174 5.585 ( -12.015 -0.481 0.530) 12.036 6.006 ( 4.749 -2.207 -0.255) 5.243 6.667 ( 3.357 0.394 -0.449) 3.410 7.809 ( -5.199 -3.483 -0.590) 6.285 8.392 ( 3.512 3.661 -1.541) 5.302 8.924 ( 0.359 6.375 -2.681) 6.925 9.237 ( 5.046 1.816 -0.450) 5.382 9.449 ( 6.705 5.049 3.251) 9.002 10.158 ( -7.564 -8.026 0.249) 11.032 10.225 ( -0.746 -13.543 -0.531) 13.574 10.839 ( -12.404 14.520 -1.244) 19.138 11.651 ( 14.482 0.015 -3.227) 14.837 12.160 ( 0.978 -4.526 0.033) 4.630 12.902 ( -2.060 2.017 3.801) 4.770 13.347 ( -6.651 -5.669 0.191) 8.742 15.100 ( -2.300 0.669 0.163) 2.401 15.246 ( 1.498 0.212 -0.075) 1.515 16.532 ( 3.587 -8.651 -18.935) 21.125 16.932 ( -4.327 10.504 9.440) 14.770 17.284 ( 3.823 1.233 8.576) 9.470 17.682 ( -0.804 -2.008 0.613) 2.248 21.587 ( -0.476 -0.444 0.930) 1.135 ======================= Grid point 15 (10/80) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( -2.882 7.529 -10.710) 13.405 1.165 ( -0.940 -1.245 -3.610) 3.933 1.643 ( -0.734 -0.356 -5.447) 5.508 1.886 ( -1.832 2.453 -0.420) 3.090 1.977 ( 1.239 0.351 0.635) 1.436 2.455 ( 7.622 2.650 -7.577) 11.069 2.662 ( -1.043 -3.633 -3.244) 4.981 2.832 ( 2.307 0.001 0.838) 2.454 2.903 ( 3.785 -4.001 2.657) 6.115 3.101 ( 0.336 -1.737 1.492) 2.314 3.172 ( -5.128 -6.498 0.222) 8.281 3.428 ( 1.567 4.878 -2.272) 5.605 3.557 ( 1.144 -4.201 2.513) 5.027 3.673 ( -3.112 -5.513 0.484) 6.349 3.935 ( -2.351 -1.103 4.448) 5.150 4.169 ( 1.458 -3.333 1.669) 4.002 4.559 ( 10.441 22.880 -0.671) 25.159 5.316 ( -14.345 -1.712 0.739) 14.466 6.043 ( 3.570 -4.593 -0.400) 5.831 6.713 ( 2.354 -1.621 -0.306) 2.874 7.728 ( -1.018 -1.945 -1.038) 2.429 8.467 ( -1.534 6.784 -3.100) 7.615 8.986 ( 1.772 0.834 -1.907) 2.734 9.302 ( -0.065 2.899 2.180) 3.627 9.626 ( 6.879 3.253 0.366) 7.618 9.953 ( -5.370 -7.285 0.563) 9.068 10.097 ( 1.528 -10.458 -0.345) 10.574 10.802 ( -8.739 13.928 -0.585) 16.453 11.836 ( 6.003 -0.282 -1.067) 6.103 12.128 ( 3.807 -9.124 -1.665) 10.025 12.901 ( -2.078 4.220 2.949) 5.552 13.213 ( -2.891 -2.567 0.610) 3.914 15.079 ( -1.420 1.601 -0.151) 2.146 15.263 ( 0.622 -0.321 -0.160) 0.718 16.516 ( 4.968 -9.338 -18.020) 20.895 16.953 ( -5.815 11.111 11.899) 17.287 17.350 ( 1.815 0.935 5.326) 5.704 17.647 ( 0.128 -2.739 0.932) 2.896 21.578 ( -0.170 -0.171 1.074) 1.101 ======================= Grid point 23 (11/80) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( -0.131 -0.227 -1.862) 1.881 1.375 ( 1.667 2.887 -17.773) 18.083 1.427 ( 6.395 11.076 -13.783) 18.803 1.797 ( 2.774 4.804 0.281) 5.554 2.003 ( 0.763 1.322 2.977) 3.346 2.374 ( 2.893 5.011 -2.463) 6.289 2.417 ( -1.961 -3.397 -1.694) 4.273 2.820 ( -0.803 -1.390 -8.910) 9.053 3.019 ( -1.294 -2.242 4.277) 4.999 3.064 ( 2.577 4.463 9.415) 10.734 3.339 ( 1.120 1.941 4.736) 5.239 3.390 ( -4.457 -7.719 -2.514) 9.261 3.496 ( 1.036 1.794 -2.111) 2.958 3.826 ( -3.409 -5.904 2.157) 7.151 4.017 ( 11.161 19.332 -0.188) 22.324 4.118 ( -5.223 -9.047 0.593) 10.463 4.172 ( -1.566 -2.713 2.754) 4.171 5.735 ( -1.217 -2.108 0.593) 2.505 5.914 ( -0.842 -1.458 -0.173) 1.693 6.633 ( 0.830 1.437 -0.758) 1.824 7.849 ( -4.171 -7.225 -0.863) 8.387 8.365 ( 4.614 7.992 -1.272) 9.315 8.998 ( 0.488 0.846 -7.336) 7.400 9.161 ( 5.205 9.015 1.395) 10.503 9.420 ( 2.826 4.894 5.538) 7.912 10.153 ( -5.175 -8.964 -0.312) 10.355 10.186 ( -5.693 -9.860 -0.444) 11.395 11.143 ( 0.943 1.633 -0.239) 1.901 11.403 ( 5.426 9.398 -6.423) 12.610 12.127 ( -2.263 -3.919 0.708) 4.581 12.935 ( 0.448 0.776 5.186) 5.263 13.379 ( -4.475 -7.751 0.173) 8.951 15.135 ( -0.459 -0.796 0.485) 1.039 15.225 ( 0.710 1.230 -0.152) 1.428 16.451 ( -2.632 -4.559 -20.739) 21.397 17.045 ( 3.777 6.543 0.981) 7.618 17.239 ( 1.292 2.239 18.349) 18.530 17.677 ( -1.284 -2.224 0.754) 2.677 21.589 ( -0.349 -0.605 1.306) 1.481 ======================= Grid point 24 (12/80) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( -0.155 -3.853 -0.599) 3.902 1.369 ( -6.279 10.352 -19.602) 23.040 1.615 ( 4.847 0.144 -13.064) 13.935 1.889 ( 3.043 2.461 -0.886) 4.013 1.992 ( -1.862 -0.337 2.470) 3.111 2.402 ( 1.560 4.698 -5.657) 7.517 2.547 ( 9.554 0.307 -2.683) 9.928 2.744 ( -2.027 -5.934 -8.843) 10.841 2.950 ( -4.613 -1.145 7.590) 8.955 3.051 ( 0.116 -5.667 6.283) 8.462 3.205 ( -6.023 -7.009 -2.923) 9.693 3.369 ( 3.182 -1.285 -3.821) 5.136 3.576 ( 1.036 5.761 4.708) 7.512 3.660 ( -3.518 -8.004 0.977) 8.797 3.987 ( -4.698 -1.214 4.785) 6.814 4.091 ( 1.817 -5.257 3.692) 6.676 4.591 ( 15.566 28.403 -0.409) 32.391 5.588 ( -14.554 0.352 0.696) 14.575 5.890 ( 4.845 -9.486 -0.331) 10.657 6.654 ( 1.534 -1.460 -0.741) 2.243 7.736 ( -2.354 -2.999 -1.975) 4.293 8.540 ( 3.575 9.734 -3.635) 10.988 8.986 ( -1.269 -0.590 -4.942) 5.136 9.332 ( 2.872 7.430 2.784) 8.438 9.531 ( 6.012 3.027 2.535) 7.193 9.970 ( -6.513 -10.121 0.413) 12.042 9.995 ( -1.992 -9.073 -0.583) 9.307 11.123 ( -9.083 12.808 -0.559) 15.712 11.636 ( 13.448 -0.621 -3.693) 13.960 12.020 ( -2.503 -8.722 -0.083) 9.074 12.964 ( 0.088 3.716 4.074) 5.514 13.237 ( -3.790 -4.971 0.709) 6.291 15.126 ( -1.153 1.800 -0.095) 2.139 15.243 ( 0.847 -0.596 -0.241) 1.063 16.383 ( 0.821 -5.774 -19.868) 20.706 17.142 ( -2.517 9.867 6.013) 11.826 17.305 ( 4.170 0.864 12.657) 13.354 17.618 ( -1.366 -4.339 1.255) 4.718 21.579 ( -0.224 -0.310 1.745) 1.786 ======================= Grid point 25 (13/80) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( 2.171 -3.761 -0.306) 4.353 1.369 ( -6.436 11.148 -20.335) 24.067 1.644 ( 0.138 -0.240 -10.916) 10.920 1.937 ( -0.957 1.658 -0.199) 1.925 1.962 ( 0.747 -1.294 0.388) 1.544 2.476 ( 0.040 -0.070 -11.476) 11.477 2.606 ( 0.835 -1.447 -2.856) 3.309 2.731 ( 5.260 -9.111 -3.950) 11.238 2.881 ( -1.380 2.391 8.675) 9.104 3.030 ( 2.343 -4.058 2.227) 5.188 3.084 ( 1.401 -2.427 -1.985) 3.434 3.424 ( 2.094 -3.626 -1.465) 4.436 3.508 ( 0.542 -0.938 -0.919) 1.420 3.678 ( -2.648 4.586 2.350) 5.793 3.926 ( -0.255 0.441 8.071) 8.087 4.081 ( 2.983 -5.167 3.748) 7.046 4.998 ( -9.690 16.783 -0.781) 19.396 5.342 ( -3.433 5.945 1.219) 6.973 5.885 ( 6.288 -10.891 -0.412) 12.582 6.660 ( 1.709 -2.959 -0.655) 3.480 7.702 ( 0.306 -0.530 -2.394) 2.471 8.635 ( -4.804 8.322 -5.105) 10.881 8.963 ( 1.453 -2.517 -3.632) 4.652 9.394 ( -3.393 5.876 3.721) 7.739 9.660 ( 0.527 -0.912 -0.146) 1.063 9.801 ( 3.567 -6.179 1.773) 7.352 9.927 ( 3.381 -5.855 -0.455) 6.777 11.107 ( -8.747 15.150 -0.463) 17.500 11.813 ( 1.718 -2.976 -0.822) 3.533 11.892 ( 6.631 -11.485 -2.177) 13.440 12.993 ( -2.396 4.151 3.092) 5.704 13.169 ( 1.066 -1.846 1.262) 2.477 15.126 ( -1.568 2.716 -0.333) 3.154 15.246 ( 0.788 -1.364 -0.280) 1.600 16.361 ( 3.197 -5.538 -19.413) 20.439 17.167 ( -5.517 9.555 9.930) 14.844 17.362 ( -0.006 0.011 8.182) 8.182 17.571 ( 2.548 -4.413 1.680) 5.365 21.576 ( 0.041 -0.071 1.904) 1.905 ======================= Grid point 35 (14/80) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( -1.167 -2.021 -0.289) 2.351 1.527 ( 2.666 4.618 -20.403) 21.088 1.615 ( -0.273 -0.472 -16.409) 16.418 1.930 ( 0.952 1.649 0.355) 1.936 1.964 ( -0.985 -1.707 0.617) 2.065 2.495 ( 1.770 3.066 -7.440) 8.240 2.556 ( -0.071 -0.123 -4.457) 4.459 2.635 ( -1.679 -2.908 -5.146) 6.145 2.946 ( -1.266 -2.193 6.344) 6.831 2.947 ( -0.114 -0.198 4.149) 4.155 3.062 ( -3.069 -5.316 -1.526) 6.325 3.384 ( 1.527 2.644 -3.133) 4.375 3.494 ( -3.590 -6.218 -1.135) 7.269 3.742 ( 3.994 6.918 2.640) 8.413 3.971 ( -0.985 -1.707 7.062) 7.332 3.978 ( -2.321 -4.021 6.726) 8.173 5.146 ( 14.180 24.561 -0.253) 28.362 5.584 ( -2.795 -4.842 0.968) 5.674 5.623 ( -7.091 -12.281 -0.500) 14.190 6.624 ( -0.592 -1.026 -0.897) 1.486 7.699 ( -0.446 -0.772 -3.004) 3.134 8.740 ( 4.962 8.594 -4.996) 11.110 8.922 ( -2.822 -4.887 -5.082) 7.594 9.505 ( 4.549 7.879 3.290) 9.674 9.582 ( 1.730 2.996 1.482) 3.764 9.753 ( -6.188 -10.717 1.324) 12.446 9.865 ( -1.942 -3.363 -0.393) 3.903 11.328 ( 3.455 5.984 0.202) 6.913 11.664 ( 2.533 4.387 -2.564) 5.677 11.825 ( -5.590 -9.683 -0.816) 11.210 13.044 ( 2.171 3.760 2.845) 5.191 13.145 ( -2.307 -3.996 1.515) 4.856 15.167 ( 1.135 1.966 -0.351) 2.297 15.220 ( -0.827 -1.433 -0.362) 1.694 16.302 ( -1.157 -2.003 -19.864) 19.998 17.316 ( 0.751 1.300 16.740) 16.807 17.330 ( 4.014 6.953 1.749) 8.217 17.508 ( -3.477 -6.022 1.854) 7.197 21.575 ( -0.062 -0.108 2.214) 2.217 ======================= Grid point 109 (15/80) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( 0.000 -0.000 20.753) 20.753 0.439 ( -0.000 0.000 20.753) 20.753 1.010 ( 0.000 0.000 50.719) 50.719 1.138 ( 0.000 -0.000 6.469) 6.469 1.138 ( 0.000 0.000 6.469) 6.469 1.653 ( 0.000 -0.000 5.338) 5.338 2.549 ( 0.000 -0.000 -3.557) 3.557 2.549 ( 0.000 0.000 -3.557) 3.557 3.095 ( 0.000 -0.000 9.569) 9.569 3.129 ( -0.000 0.000 4.238) 4.238 3.129 ( 0.000 0.000 4.238) 4.238 3.610 ( 0.000 0.000 0.160) 0.160 3.610 ( 0.000 0.000 0.160) 0.160 3.813 ( 0.000 0.000 -1.073) 1.073 4.255 ( 0.000 0.000 -9.776) 9.776 5.314 ( 0.000 -0.000 0.514) 0.514 5.314 ( 0.000 0.000 0.514) 0.514 5.352 ( 0.000 -0.000 -0.031) 0.031 5.352 ( 0.000 0.000 -0.031) 0.031 6.409 ( 0.000 -0.000 -6.725) 6.725 8.188 ( -0.000 0.000 -2.493) 2.493 8.188 ( 0.000 0.000 -2.493) 2.493 8.574 ( -0.000 0.000 2.688) 2.688 8.574 ( 0.000 0.000 2.688) 2.688 10.438 ( 0.000 -0.000 -0.542) 0.542 10.438 ( -0.000 -0.000 -0.542) 0.542 10.589 ( 0.000 0.000 -4.616) 4.616 11.006 ( 0.000 -0.000 6.511) 6.511 11.385 ( 0.000 -0.000 -0.245) 0.245 11.385 ( 0.000 0.000 -0.245) 0.245 12.226 ( 0.000 0.000 2.191) 2.191 13.865 ( 0.000 0.000 -1.665) 1.665 15.077 ( 0.000 0.000 0.597) 0.597 15.077 ( 0.000 0.000 0.597) 0.597 16.732 ( 0.000 -0.000 -0.394) 0.394 16.732 ( 0.000 -0.000 -0.394) 0.394 16.885 ( 0.000 -0.000 2.718) 2.718 17.668 ( 0.000 -0.000 -1.943) 1.943 22.359 ( 0.000 0.000 1.397) 1.397 ======================= Grid point 110 (16/80) ======================= q-point: ( 0.10 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 23.919 -1.518 9.686) 25.850 0.826 ( 13.110 5.885 23.710) 27.724 1.153 ( 5.557 -3.526 8.876) 11.049 1.246 ( 22.566 18.239 14.858) 32.598 1.670 ( 2.092 1.605 4.670) 5.363 1.703 ( 24.163 19.035 -5.112) 31.182 2.481 ( -4.797 -1.771 -3.252) 6.060 2.531 ( -0.440 -3.919 -5.628) 6.872 2.997 ( -8.555 -0.953 6.884) 11.023 3.107 ( -0.311 -2.025 2.606) 3.315 3.148 ( -0.962 1.873 2.888) 3.574 3.625 ( 1.112 -0.283 1.145) 1.622 3.660 ( 2.239 2.784 1.336) 3.814 3.818 ( 0.692 0.006 -1.241) 1.421 3.875 ( -12.965 -8.969 14.931) 21.714 4.972 ( -17.757 -10.403 0.143) 20.581 5.009 ( -14.085 -8.616 0.096) 16.511 5.594 ( 8.008 4.807 0.131) 9.341 5.619 ( 10.616 6.573 0.352) 12.492 6.407 ( 1.056 0.580 -8.024) 8.114 8.159 ( -4.641 2.897 -1.404) 5.648 8.352 ( 2.070 1.922 -7.245) 7.776 8.617 ( 5.984 -1.509 1.626) 6.382 8.703 ( 12.315 3.840 -2.618) 13.163 9.706 ( -29.759 -9.814 22.437) 38.540 10.444 ( 0.431 0.105 -1.347) 1.418 10.508 ( -0.505 -4.759 -3.570) 5.970 10.822 ( 10.241 -3.192 15.199) 18.603 11.338 ( -3.139 -1.175 0.042) 3.352 12.220 ( -0.498 0.020 2.163) 2.219 12.532 ( 23.810 19.679 -33.249) 45.384 13.807 ( -4.806 -2.786 -1.669) 5.801 15.101 ( 1.744 1.122 0.634) 2.168 15.198 ( 4.186 3.730 -3.592) 6.659 16.451 ( -2.751 -15.209 -10.935) 18.933 16.761 ( 2.056 1.727 -0.249) 2.697 17.157 ( 3.203 13.350 2.728) 13.997 17.675 ( 0.579 0.313 -1.835) 1.950 22.003 ( -15.261 -8.454 19.880) 26.449 ======================= Grid point 111 (17/80) ======================= q-point: ( 0.20 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( 13.065 0.557 5.194) 14.070 1.064 ( 11.916 -2.662 18.098) 21.832 1.278 ( 15.748 -2.913 4.531) 16.644 1.716 ( 1.944 1.826 5.023) 5.687 1.810 ( 14.526 12.409 1.680) 19.178 2.317 ( 17.161 15.259 0.271) 22.965 2.381 ( 0.110 0.919 0.569) 1.086 2.525 ( 9.022 -1.085 -8.629) 12.531 2.820 ( -8.852 -1.006 5.572) 10.508 3.085 ( -0.521 -1.196 1.074) 1.690 3.135 ( -3.128 3.993 -2.588) 5.694 3.588 ( -2.390 -3.617 5.021) 6.634 3.688 ( 0.543 -2.162 1.748) 2.833 3.754 ( -0.397 1.102 9.387) 9.459 3.872 ( 2.754 2.601 -0.171) 3.791 4.524 ( -19.213 -10.745 -0.235) 22.015 4.669 ( -14.273 -8.398 -0.198) 16.561 5.698 ( 0.576 0.866 0.760) 1.288 5.844 ( 8.065 4.841 0.293) 9.411 6.460 ( 3.458 1.595 -8.972) 9.746 8.063 ( -6.368 -2.427 2.271) 7.184 8.354 ( -1.960 2.640 -3.305) 4.662 8.706 ( 6.882 -1.864 3.240) 7.832 8.973 ( 12.827 1.893 -5.882) 14.237 9.385 ( -7.723 3.381 12.389) 14.986 10.379 ( -5.865 -3.695 -7.096) 9.920 10.498 ( 2.182 0.385 -0.632) 2.304 10.854 ( -4.179 -8.286 8.499) 12.584 11.393 ( 11.178 2.348 5.373) 12.623 12.215 ( -0.281 0.578 2.169) 2.262 12.812 ( 0.680 6.931 -13.890) 15.538 13.649 ( -8.170 -4.753 -1.700) 9.603 15.139 ( 0.368 0.560 0.676) 0.952 15.235 ( -0.716 1.269 1.352) 1.988 16.345 ( 5.869 -13.829 -21.968) 26.613 16.826 ( 2.098 3.054 1.097) 3.864 17.273 ( -2.614 11.401 6.452) 13.359 17.689 ( 0.405 0.360 -1.705) 1.789 21.778 ( -5.989 -2.796 13.445) 14.982 ======================= Grid point 112 (18/80) ======================= q-point: ( 0.30 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( 4.167 -2.043 3.538) 5.835 1.223 ( 9.891 -5.384 16.856) 20.272 1.537 ( 13.249 -5.667 -5.369) 15.377 1.783 ( 3.394 2.908 4.493) 6.338 1.992 ( 1.134 2.750 5.785) 6.505 2.314 ( 0.521 -1.906 -0.608) 2.067 2.580 ( 8.927 -0.726 -9.762) 13.248 2.696 ( -2.377 5.148 2.260) 6.104 2.983 ( 10.950 7.626 -0.679) 13.361 3.055 ( -1.037 0.066 3.009) 3.184 3.180 ( 3.570 8.131 -2.511) 9.229 3.492 ( -3.814 -4.744 3.466) 7.005 3.651 ( -2.345 -1.126 0.086) 2.603 3.810 ( 8.144 2.398 8.419) 11.957 3.920 ( -1.711 1.823 0.323) 2.521 4.145 ( -12.040 -5.613 -1.048) 13.325 4.358 ( -11.167 -5.999 -0.720) 12.697 5.636 ( -6.321 -2.819 1.250) 7.033 5.998 ( 4.997 2.753 0.300) 5.713 6.548 ( 4.032 1.766 -8.960) 9.983 7.917 ( -5.584 -3.533 4.190) 7.824 8.356 ( 0.587 -0.117 -2.295) 2.372 8.834 ( 7.614 1.471 3.746) 8.612 9.180 ( 8.608 0.825 -3.145) 9.202 9.393 ( 0.821 7.175 5.070) 8.823 10.209 ( -7.993 -4.797 -7.025) 11.673 10.548 ( -1.610 6.677 -0.418) 6.881 10.599 ( -7.499 -14.825 3.820) 17.047 11.665 ( 13.695 2.477 7.162) 15.652 12.223 ( 0.483 0.621 2.340) 2.469 12.833 ( -3.120 4.415 -6.264) 8.274 13.442 ( -8.969 -5.127 -1.834) 10.493 15.109 ( -2.439 -0.838 0.591) 2.646 15.256 ( 1.279 1.066 2.001) 2.603 16.338 ( 7.708 -12.295 -22.911) 27.120 16.887 ( 0.094 4.877 3.630) 6.080 17.331 ( -2.225 8.974 6.129) 11.093 17.690 ( -0.657 0.060 -1.371) 1.521 21.684 ( -3.162 -0.879 7.975) 8.624 ======================= Grid point 113 (19/80) ======================= q-point: ( 0.40 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( 3.169 -1.883 3.644) 5.183 1.273 ( 5.043 -9.124 16.372) 19.409 1.587 ( 2.608 -8.127 -9.099) 12.476 1.870 ( 2.322 1.555 3.315) 4.336 2.016 ( 0.046 1.200 5.281) 5.416 2.333 ( 4.276 -2.553 -5.111) 7.136 2.736 ( 4.887 1.700 4.064) 6.579 2.753 ( 6.308 0.431 -3.270) 7.118 3.048 ( 1.368 1.563 -1.562) 2.598 3.091 ( -2.099 3.026 -0.768) 3.763 3.190 ( -4.527 -0.010 1.890) 4.905 3.399 ( -1.614 -4.156 0.924) 4.553 3.590 ( -3.370 0.362 -1.316) 3.636 3.783 ( -10.458 -4.258 -1.856) 11.443 4.005 ( -3.464 1.287 1.860) 4.137 4.172 ( 7.411 7.068 -0.957) 10.286 4.231 ( 11.029 4.011 2.999) 12.113 5.429 ( -11.329 -5.597 2.942) 12.974 6.080 ( 2.274 0.965 0.374) 2.499 6.624 ( 2.573 1.089 -9.089) 9.508 7.817 ( -2.255 -2.266 4.883) 5.837 8.368 ( 1.904 -1.999 -2.496) 3.722 8.982 ( 6.323 1.824 4.501) 7.973 9.282 ( 1.703 1.714 0.934) 2.591 9.529 ( 6.181 5.543 -0.997) 8.362 10.015 ( -8.027 -4.420 -5.848) 10.870 10.324 ( -9.292 -5.393 1.939) 10.917 10.598 ( 2.146 -0.220 -0.496) 2.214 11.872 ( 6.894 1.204 6.080) 9.270 12.246 ( 2.091 -0.760 2.790) 3.569 12.823 ( -2.477 3.830 -3.457) 5.723 13.255 ( -6.510 -3.280 -2.192) 7.612 15.067 ( -1.178 -0.679 -0.086) 1.362 15.283 ( 0.789 0.430 2.122) 2.304 16.352 ( 7.513 -11.713 -21.720) 25.796 16.926 ( -2.350 6.549 5.826) 9.075 17.380 ( -1.201 6.345 4.591) 7.923 17.670 ( -1.422 0.053 -1.057) 1.772 21.638 ( -1.751 0.153 5.218) 5.506 ======================= Grid point 114 (20/80) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( 0.060 -0.103 0.172) 0.209 1.262 ( 6.973 -12.078 19.884) 24.288 1.554 ( 3.374 -5.844 -9.806) 11.903 1.893 ( -0.553 0.958 5.628) 5.736 2.021 ( -0.019 0.032 2.858) 2.858 2.371 ( 3.151 -5.458 -11.272) 12.914 2.739 ( 0.770 -1.334 8.782) 8.916 2.934 ( -1.379 2.389 3.939) 4.809 2.969 ( 1.914 -3.315 -5.995) 7.113 3.087 ( 0.559 -0.969 0.101) 1.123 3.200 ( -2.142 3.710 5.070) 6.638 3.361 ( 0.337 -0.584 -2.048) 2.156 3.560 ( -0.524 0.907 -5.127) 5.232 3.623 ( -0.527 0.913 -3.559) 3.712 3.984 ( -2.313 4.005 3.823) 6.001 4.176 ( -0.683 1.182 -2.349) 2.717 4.533 ( 0.596 -1.032 1.013) 1.564 5.238 ( -0.535 0.927 5.326) 5.433 6.104 ( 0.183 -0.317 0.422) 0.558 6.653 ( 0.121 -0.209 -9.204) 9.208 7.787 ( 0.503 -0.872 5.087) 5.186 8.376 ( 1.670 -2.893 -2.772) 4.341 9.057 ( 0.920 -1.594 5.073) 5.397 9.299 ( -1.202 2.082 1.492) 2.829 9.650 ( 0.103 -0.179 -2.358) 2.367 9.887 ( -0.443 0.768 -5.064) 5.141 10.206 ( 0.138 -0.239 0.977) 1.016 10.617 ( 0.312 -0.541 -0.477) 0.786 11.936 ( 0.272 -0.471 5.376) 5.404 12.265 ( 1.662 -2.879 3.137) 4.571 12.823 ( -1.975 3.420 -2.581) 4.718 13.174 ( -0.390 0.675 -2.509) 2.628 15.053 ( 0.097 -0.168 -0.349) 0.400 15.292 ( 0.044 -0.076 2.195) 2.197 16.359 ( 6.845 -11.855 -21.157) 25.200 16.938 ( -3.965 6.867 6.615) 10.326 17.405 ( -2.423 4.197 3.913) 6.229 17.654 ( -0.506 0.877 -0.947) 1.386 21.624 ( -0.539 0.934 4.373) 4.504 ======================= Grid point 121 (21/80) ======================= q-point: ( 0.10 0.10 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( 8.168 14.147 2.163) 16.478 0.927 ( 3.902 6.759 20.081) 21.545 1.118 ( 0.407 0.706 5.980) 6.035 1.709 ( 1.473 2.551 5.398) 6.149 1.733 ( 12.257 21.230 0.283) 24.516 2.224 ( 17.510 30.328 5.705) 35.482 2.399 ( -3.710 -6.425 -1.007) 7.487 2.443 ( -1.125 -1.948 -8.562) 8.853 2.927 ( -3.664 -6.346 6.937) 10.090 3.069 ( -0.538 -0.932 -1.397) 1.763 3.190 ( 0.976 1.690 -3.725) 4.205 3.615 ( -0.936 -1.622 2.264) 2.938 3.618 ( -3.246 -5.622 11.139) 12.893 3.814 ( 2.154 3.730 8.005) 9.090 3.831 ( 0.847 1.467 -2.143) 2.732 4.688 ( -10.001 -17.322 0.280) 20.004 4.712 ( -9.649 -16.713 -0.578) 19.307 5.719 ( 2.730 4.728 1.157) 5.580 5.770 ( 4.385 7.595 0.188) 8.772 6.437 ( 1.390 2.407 -8.893) 9.317 8.220 ( 0.537 0.929 1.704) 2.014 8.252 ( -4.654 -8.061 -2.172) 9.558 8.752 ( 2.962 5.131 -3.576) 6.920 8.769 ( 5.324 9.222 -0.234) 10.651 9.504 ( -3.632 -6.291 14.912) 16.587 10.402 ( -1.458 -2.526 -0.476) 2.955 10.413 ( -2.969 -5.143 -7.798) 9.802 10.947 ( 6.293 10.899 10.737) 16.544 11.241 ( -3.323 -5.755 -0.270) 6.651 12.220 ( -0.012 -0.021 2.410) 2.410 12.849 ( 4.879 8.451 -14.943) 17.847 13.699 ( -4.293 -7.435 -1.710) 8.754 15.143 ( 1.490 2.581 0.682) 3.057 15.250 ( -0.077 -0.133 1.341) 1.349 16.197 ( -4.363 -7.558 -20.192) 21.997 16.825 ( 2.459 4.259 -0.158) 4.920 17.367 ( 3.511 6.081 5.480) 8.907 17.686 ( 0.398 0.689 -1.874) 2.036 21.825 ( -4.024 -6.969 15.627) 17.578 ======================= Grid point 122 (22/80) ======================= q-point: ( 0.20 0.10 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( 2.323 1.372 2.849) 3.923 1.075 ( 6.011 5.158 6.997) 10.569 1.235 ( 13.337 -2.098 -1.498) 13.583 1.773 ( 2.203 3.674 5.588) 7.041 2.001 ( 3.099 6.118 2.706) 7.373 2.302 ( -1.049 -2.286 -1.436) 2.896 2.446 ( 3.757 -1.258 -7.802) 8.750 2.781 ( -3.280 -2.038 5.482) 6.705 2.870 ( 15.480 22.324 3.364) 27.374 3.055 ( -0.113 -1.001 -1.284) 1.632 3.230 ( 0.977 5.540 -6.971) 8.958 3.515 ( -4.134 -3.002 6.156) 8.000 3.590 ( 2.789 -4.972 6.160) 8.393 3.830 ( -2.438 4.322 2.629) 5.616 3.912 ( 3.543 1.054 2.892) 4.693 4.306 ( -14.136 -9.867 -0.536) 17.247 4.409 ( -6.367 -14.758 -0.353) 16.077 5.741 ( -4.466 2.454 1.507) 5.314 5.914 ( 5.987 1.528 0.058) 6.179 6.501 ( 2.974 2.197 -8.939) 9.673 8.015 ( -9.575 -5.103 2.110) 11.053 8.299 ( 4.954 -1.545 0.608) 5.224 8.812 ( 0.306 7.385 -0.563) 7.413 9.018 ( 11.165 4.281 -1.934) 12.113 9.459 ( -1.037 3.321 7.634) 8.390 10.273 ( -5.814 -6.538 -7.479) 11.510 10.349 ( 1.980 -10.606 -0.198) 10.791 10.957 ( -15.894 12.220 2.760) 20.238 11.359 ( 19.272 -3.450 4.102) 20.003 12.215 ( -0.211 -0.968 2.665) 2.843 12.928 ( -1.251 3.955 -4.697) 6.266 13.520 ( -6.794 -7.503 -1.813) 10.283 15.166 ( -3.181 1.477 1.362) 3.762 15.231 ( 1.623 -1.279 2.557) 3.288 16.122 ( 3.255 -7.563 -23.713) 25.102 16.923 ( 2.361 6.023 0.374) 6.480 17.439 ( -0.802 5.085 8.052) 9.557 17.694 ( -0.074 -0.071 -1.491) 1.495 21.721 ( -2.695 -2.507 9.900) 10.562 ======================= Grid point 123 (23/80) ======================= q-point: ( 0.30 0.10 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( 1.559 -1.975 6.271) 6.757 1.169 ( 2.644 -2.350 2.522) 4.344 1.403 ( 9.169 -6.380 -13.157) 17.259 1.858 ( 2.474 4.084 4.980) 6.899 2.048 ( -1.043 2.527 5.163) 5.843 2.287 ( -0.558 -0.342 -2.540) 2.623 2.540 ( 10.579 -2.504 -3.755) 11.502 2.736 ( -0.334 -1.034 2.743) 2.951 3.041 ( 0.452 0.254 -2.043) 2.108 3.123 ( 1.396 3.170 -5.922) 6.860 3.276 ( -4.747 -1.109 3.459) 5.977 3.394 ( -3.064 -5.146 3.646) 7.012 3.619 ( 0.064 -0.722 2.374) 2.482 3.839 ( -3.424 -6.162 0.059) 7.049 4.039 ( 0.285 4.095 1.253) 4.292 4.101 ( 8.032 12.989 3.025) 15.568 4.229 ( -2.718 -4.203 0.055) 5.006 5.611 ( -11.485 -0.066 2.174) 11.689 6.004 ( 4.869 -2.573 0.089) 5.508 6.576 ( 3.409 0.781 -8.655) 9.335 7.833 ( -4.515 -5.430 2.651) 7.543 8.365 ( 1.203 3.542 -1.030) 3.880 8.912 ( 3.998 3.675 1.755) 5.707 9.231 ( 7.193 4.690 -0.476) 8.600 9.506 ( 2.025 3.868 2.674) 5.120 10.088 ( -6.829 -6.935 -6.263) 11.574 10.232 ( -0.116 -14.840 0.382) 14.846 10.833 ( -12.440 14.452 0.666) 19.080 11.659 ( 16.283 -1.868 3.921) 16.852 12.187 ( 0.037 -4.343 2.641) 5.083 12.927 ( -2.945 4.350 -1.308) 5.413 13.329 ( -6.585 -5.510 -1.930) 8.801 15.107 ( -3.237 0.527 0.616) 3.337 15.262 ( 1.755 -0.321 1.816) 2.546 16.123 ( 5.580 -8.459 -21.739) 23.985 17.020 ( 0.370 7.681 1.581) 7.851 17.465 ( -1.487 4.528 7.701) 9.056 17.680 ( -0.697 -1.304 -0.885) 1.724 21.667 ( -1.722 -0.724 6.540) 6.802 ======================= Grid point 124 (24/80) ======================= q-point: ( 0.40 0.10 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( 2.888 -4.406 7.545) 9.202 1.159 ( 1.470 -4.444 0.571) 4.715 1.437 ( 3.367 -6.167 -16.411) 17.852 1.927 ( 0.597 3.565 5.131) 6.277 2.029 ( -1.702 -0.195 4.342) 4.668 2.290 ( 1.462 -1.142 -7.756) 7.974 2.700 ( 1.929 -3.104 6.699) 7.631 2.765 ( 12.077 -1.254 -4.048) 12.799 3.028 ( -5.658 -3.210 -5.414) 8.464 3.074 ( -0.967 -1.336 7.705) 7.880 3.200 ( -0.497 -3.875 1.637) 4.236 3.373 ( 4.766 2.768 -2.328) 5.983 3.563 ( -6.150 -4.662 -0.875) 7.767 3.651 ( -3.410 -3.969 -2.579) 5.833 4.034 ( -0.339 1.388 3.815) 4.074 4.174 ( -0.058 -2.134 -1.112) 2.407 4.566 ( 9.019 21.704 1.342) 23.542 5.365 ( -12.805 -0.926 4.418) 13.578 6.040 ( 3.769 -4.991 0.133) 6.256 6.626 ( 2.114 -0.994 -8.510) 8.825 7.746 ( 0.159 -4.294 2.663) 5.055 8.408 ( -2.074 5.980 -2.436) 6.782 9.000 ( 3.498 -0.885 3.302) 4.891 9.344 ( 0.314 4.318 1.873) 4.718 9.610 ( 4.885 2.556 -1.780) 5.793 9.911 ( -4.708 -5.763 -4.514) 8.704 10.096 ( 1.690 -11.503 0.038) 11.627 10.798 ( -8.824 14.261 0.205) 16.771 11.869 ( 8.094 -0.919 4.278) 9.201 12.131 ( 2.526 -9.795 1.918) 10.296 12.925 ( -2.984 5.337 -0.589) 6.143 13.200 ( -2.973 -2.043 -1.977) 4.114 15.074 ( -1.646 1.362 -0.342) 2.164 15.279 ( 0.910 -0.781 1.862) 2.215 16.134 ( 5.725 -9.241 -20.054) 22.811 17.082 ( -2.898 8.324 2.800) 9.248 17.482 ( -1.531 3.839 6.411) 7.628 17.653 ( -0.036 -1.900 -0.389) 1.940 21.643 ( -0.838 0.273 5.040) 5.116 ======================= Grid point 132 (25/80) ======================= q-point: ( 0.20 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( 0.269 0.466 -2.637) 2.692 1.162 ( -1.311 -2.270 -2.304) 3.490 1.214 ( 2.817 4.879 -7.932) 9.729 1.858 ( 2.498 4.328 5.671) 7.558 2.076 ( 0.955 1.654 4.471) 4.862 2.322 ( 2.287 3.961 -2.674) 5.297 2.393 ( -1.755 -3.039 -2.198) 4.141 2.735 ( -1.117 -1.935 2.168) 3.114 3.037 ( -0.446 -0.772 -2.293) 2.460 3.125 ( 2.546 4.411 -7.637) 9.179 3.313 ( -1.190 -2.061 3.845) 4.522 3.399 ( -5.020 -8.695 3.193) 10.536 3.602 ( 2.304 3.991 6.443) 7.921 3.841 ( -3.293 -5.704 -0.499) 6.605 4.068 ( 10.518 18.218 5.098) 21.646 4.097 ( -4.636 -8.030 -2.685) 9.653 4.225 ( -1.166 -2.020 1.950) 3.040 5.759 ( -1.094 -1.895 2.123) 3.049 5.905 ( -0.991 -1.716 -0.651) 2.085 6.544 ( 1.127 1.952 -8.134) 8.441 7.853 ( -4.910 -8.504 0.939) 9.865 8.370 ( 3.735 6.470 1.703) 7.662 8.907 ( 1.446 2.504 -1.669) 3.338 9.176 ( 5.708 9.887 0.040) 11.416 9.513 ( 1.186 2.054 4.152) 4.782 10.117 ( -5.062 -8.768 -6.296) 11.923 10.145 ( -5.237 -9.071 -0.491) 10.485 11.141 ( 1.145 1.983 0.086) 2.292 11.379 ( 5.144 8.910 3.859) 10.988 12.166 ( -2.297 -3.978 3.034) 5.505 12.980 ( 0.864 1.497 -0.721) 1.873 13.361 ( -4.393 -7.609 -1.947) 8.999 15.159 ( -1.092 -1.892 2.140) 3.058 15.229 ( 0.617 1.068 0.481) 1.324 16.023 ( -1.551 -2.686 -21.864) 22.083 17.058 ( 3.955 6.851 0.241) 7.914 17.504 ( 1.079 1.869 8.713) 8.976 17.678 ( -0.972 -1.683 -0.829) 2.113 21.680 ( -0.917 -1.589 7.094) 7.328 ======================= Grid point 133 (26/80) ======================= q-point: ( 0.30 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( -1.559 1.211 -5.686) 6.019 1.096 ( -0.927 -3.762 -2.587) 4.658 1.302 ( 4.976 -3.822 -18.204) 19.255 1.936 ( 1.854 3.332 5.239) 6.480 2.068 ( -2.290 -1.019 5.472) 6.018 2.314 ( -3.168 2.973 -4.040) 5.932 2.495 ( 11.328 -1.709 -3.153) 11.882 2.691 ( -0.702 -2.589 4.467) 5.210 3.030 ( 0.802 -0.816 -1.275) 1.713 3.142 ( -7.176 -2.040 0.603) 7.485 3.189 ( -3.415 -5.545 1.264) 6.634 3.263 ( 4.000 -5.727 -0.996) 7.057 3.637 ( -6.635 -7.692 -0.277) 10.162 3.668 ( -0.161 1.976 1.031) 2.234 4.040 ( 0.191 0.299 -0.167) 0.392 4.149 ( -0.674 -3.198 1.862) 3.761 4.613 ( 14.619 27.661 2.523) 31.388 5.616 ( -13.892 0.298 2.323) 14.088 5.882 ( 5.009 -9.535 -0.275) 10.774 6.577 ( 1.660 -0.613 -7.087) 7.304 7.718 ( -2.222 -4.889 0.133) 5.372 8.505 ( 1.476 9.056 0.123) 9.176 8.939 ( 1.540 -1.137 0.375) 1.950 9.367 ( 4.201 8.061 0.604) 9.110 9.559 ( 2.693 1.580 0.488) 3.160 9.928 ( -5.586 -8.697 -4.398) 11.233 9.984 ( -1.892 -9.321 -0.563) 9.528 11.124 ( -9.276 13.489 0.759) 16.388 11.625 ( 14.989 -0.763 2.533) 15.221 12.050 ( -3.417 -8.847 2.945) 9.931 13.004 ( -0.590 3.273 -0.125) 3.328 13.226 ( -3.487 -4.530 -1.865) 6.013 15.127 ( -1.950 1.390 0.254) 2.408 15.246 ( 1.277 -1.175 0.667) 1.859 15.992 ( 1.800 -4.518 -19.069) 19.679 17.188 ( 1.346 8.491 0.721) 8.627 17.530 ( -0.233 2.067 8.095) 8.358 17.629 ( -1.051 -3.717 -0.225) 3.869 21.656 ( -0.643 -0.400 5.496) 5.548 ======================= Grid point 134 (27/80) ======================= q-point: ( 0.40 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( -1.482 2.567 -8.946) 9.425 1.068 ( 2.204 -3.817 -0.297) 4.417 1.321 ( 3.274 -5.671 -21.313) 22.296 1.992 ( -1.031 1.785 5.669) 6.032 2.012 ( 0.332 -0.574 4.554) 4.602 2.303 ( -1.525 2.642 -6.469) 7.152 2.613 ( 4.422 -7.660 -1.775) 9.021 2.683 ( 1.877 -3.250 4.506) 5.865 3.011 ( -1.062 1.840 -1.252) 2.466 3.055 ( 0.549 -0.951 4.843) 4.966 3.095 ( 2.434 -4.216 3.956) 6.273 3.348 ( 3.034 -5.255 -4.699) 7.675 3.469 ( 1.341 -2.322 -2.917) 3.962 3.695 ( -3.122 5.407 -0.404) 6.257 4.054 ( -0.261 0.452 3.938) 3.972 4.116 ( 1.850 -3.204 -0.505) 3.734 4.987 ( -9.601 16.630 -0.335) 19.206 5.397 ( -2.985 5.170 4.402) 7.417 5.879 ( 6.168 -10.683 -0.093) 12.336 6.588 ( 1.272 -2.203 -6.605) 7.078 7.674 ( 1.331 -2.306 -0.244) 2.673 8.571 ( -5.014 8.684 -1.153) 10.093 8.945 ( 2.417 -4.186 1.776) 5.149 9.445 ( -3.064 5.306 1.450) 6.297 9.633 ( 0.425 -0.736 -2.504) 2.644 9.792 ( 2.874 -4.977 -2.595) 6.306 9.915 ( 3.429 -5.939 -0.683) 6.892 11.111 ( -9.019 15.621 0.870) 18.058 11.841 ( 2.100 -3.638 3.581) 5.520 11.888 ( 6.379 -11.049 1.672) 12.867 13.020 ( -2.202 3.813 -0.403) 4.422 13.166 ( 0.844 -1.463 -1.651) 2.362 15.118 ( -1.555 2.693 -0.478) 3.146 15.251 ( 1.140 -1.974 0.823) 2.423 15.986 ( 2.936 -5.085 -17.955) 18.891 17.250 ( -4.464 7.732 1.248) 9.015 17.541 ( -1.109 1.921 7.229) 7.562 17.591 ( 2.298 -3.980 0.206) 4.600 21.648 ( -0.130 0.224 4.986) 4.993 ======================= Grid point 140 (28/80) ======================= q-point: (-0.10 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( -5.900 10.219 6.531) 13.487 1.102 ( -8.874 15.370 15.396) 23.495 1.347 ( -6.546 11.337 13.319) 18.675 1.613 ( -12.867 22.286 4.695) 26.158 1.698 ( -1.033 1.790 5.169) 5.567 2.099 ( -14.225 24.638 -4.065) 28.739 2.397 ( 2.470 -4.278 -1.065) 5.054 2.568 ( -1.480 2.563 -9.539) 9.988 2.833 ( 4.009 -6.943 3.842) 8.890 3.060 ( 2.097 -3.632 -1.423) 4.429 3.120 ( 0.906 -1.569 6.329) 6.583 3.624 ( 0.886 -1.535 2.083) 2.736 3.682 ( 0.016 -0.028 4.633) 4.633 3.782 ( -0.093 0.161 9.722) 9.724 3.837 ( -0.544 0.943 -1.548) 1.893 4.681 ( 10.430 -18.066 0.437) 20.865 4.720 ( 9.694 -16.790 -0.296) 19.389 5.713 ( -2.329 4.034 0.535) 4.688 5.762 ( -4.548 7.877 -0.103) 9.096 6.443 ( -1.679 2.908 -8.735) 9.358 8.146 ( -1.306 2.262 -1.005) 2.799 8.227 ( 4.635 -8.027 0.779) 9.302 8.812 ( -4.467 7.738 1.350) 9.036 8.915 ( -6.770 11.727 -8.473) 15.973 9.347 ( 6.389 -11.066 15.765) 20.293 10.417 ( 1.464 -2.535 0.075) 2.928 10.451 ( 3.200 -5.543 -5.594) 8.500 11.139 ( -8.578 14.857 17.957) 24.835 11.235 ( 3.025 -5.240 -0.511) 6.072 12.207 ( 0.402 -0.697 1.909) 2.072 12.718 ( -2.971 5.145 -20.911) 21.738 13.700 ( 4.271 -7.398 -1.673) 8.705 15.143 ( -1.536 2.660 0.663) 3.143 15.206 ( 0.729 -1.263 -0.458) 1.529 16.553 ( -1.626 2.816 -22.360) 22.595 16.814 ( -2.232 3.865 -0.585) 4.502 17.074 ( 1.385 -2.398 9.922) 10.301 17.685 ( -0.274 0.474 -1.644) 1.733 21.813 ( 4.338 -7.514 15.303) 17.592 ======================= Grid point 144 (29/80) ======================= q-point: ( 0.30 0.30 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( -1.021 -1.769 -0.321) 2.068 1.126 ( 1.614 2.796 -18.305) 18.588 1.229 ( -1.856 -3.214 -21.626) 21.943 1.988 ( 1.054 1.825 5.306) 5.710 2.026 ( -1.269 -2.199 5.554) 6.107 2.376 ( 1.220 2.113 -5.153) 5.702 2.464 ( -0.718 -1.243 -4.809) 5.019 2.662 ( -0.032 -0.055 7.528) 7.528 3.023 ( 0.187 0.323 1.428) 1.476 3.053 ( -2.348 -4.066 2.526) 5.332 3.065 ( -2.517 -4.360 5.626) 7.550 3.278 ( 2.805 4.858 -6.666) 8.712 3.444 ( -4.881 -8.455 -3.617) 10.412 3.770 ( 2.315 4.009 0.514) 4.658 4.048 ( 0.306 0.530 0.635) 0.882 4.080 ( -1.716 -2.972 2.638) 4.329 5.150 ( 13.527 23.429 0.603) 27.061 5.609 ( -7.105 -12.306 -0.849) 14.235 5.622 ( -2.357 -4.082 3.208) 5.701 6.561 ( -0.339 -0.588 -5.500) 5.541 7.652 ( -0.875 -1.516 -1.405) 2.244 8.691 ( 4.641 8.039 0.086) 9.283 8.874 ( -2.726 -4.721 0.287) 5.459 9.537 ( 4.361 7.554 -0.038) 8.722 9.582 ( 0.841 1.457 -1.252) 2.097 9.744 ( -5.080 -8.799 -2.179) 10.391 9.854 ( -1.955 -3.387 -0.704) 3.974 11.342 ( 3.598 6.231 1.122) 7.282 11.661 ( 3.056 5.293 2.274) 6.521 11.845 ( -6.026 -10.438 2.786) 12.370 13.066 ( 1.607 2.783 -0.654) 3.279 13.145 ( -1.900 -3.291 -1.490) 4.081 15.161 ( 0.997 1.727 -0.221) 2.006 15.216 ( -0.937 -1.623 -0.073) 1.875 15.933 ( -0.792 -1.372 -16.921) 16.995 17.353 ( 4.110 7.119 0.534) 8.238 17.525 ( -2.815 -4.875 1.255) 5.767 17.562 ( 0.058 0.100 6.871) 6.872 21.651 ( -0.069 -0.120 4.984) 4.986 ======================= Grid point 149 (30/80) ======================= q-point: (-0.20 0.30 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( -1.556 2.802 1.727) 3.640 1.376 ( -2.050 16.892 15.156) 22.787 1.606 ( -6.406 13.148 11.094) 18.358 1.746 ( -2.496 2.799 4.366) 5.756 1.930 ( -5.900 4.347 4.493) 8.596 2.341 ( 0.391 0.256 -0.094) 0.476 2.545 ( -10.362 11.888 -12.290) 19.994 2.586 ( -0.379 -5.885 2.032) 6.237 2.901 ( -7.029 15.046 -0.586) 16.617 3.023 ( -5.542 -3.281 -5.380) 8.392 3.078 ( 1.569 -1.176 5.565) 5.901 3.563 ( 3.313 -3.027 3.121) 5.466 3.655 ( 1.812 -2.029 4.216) 5.018 3.823 ( -0.688 4.548 6.186) 7.709 3.864 ( -2.815 -0.749 -0.780) 3.015 4.283 ( 14.493 -11.259 -0.880) 18.373 4.401 ( 7.026 -16.297 -0.718) 17.761 5.723 ( 4.471 1.684 0.265) 4.785 5.913 ( -6.282 1.714 -0.118) 6.513 6.516 ( -2.847 2.907 -8.338) 9.278 8.014 ( 8.471 -3.671 3.170) 9.761 8.278 ( -7.609 0.728 0.268) 7.649 8.917 ( 2.436 11.287 1.358) 11.626 9.152 ( -8.785 6.887 -6.536) 12.935 9.248 ( -2.462 -4.279 9.489) 10.696 10.285 ( 6.867 -5.853 -5.390) 10.510 10.368 ( -1.117 -10.318 -0.277) 10.382 11.022 ( 16.925 10.210 3.040) 19.998 11.511 ( -16.249 3.868 12.823) 21.058 12.194 ( -0.376 -1.694 1.899) 2.572 12.768 ( -1.479 -0.804 -12.350) 12.464 13.520 ( 6.885 -7.575 -1.773) 10.389 15.145 ( 2.894 -0.009 0.445) 2.928 15.216 ( -3.004 -0.042 1.002) 3.166 16.577 ( 4.561 8.592 -23.138) 25.099 16.859 ( 2.205 3.906 4.969) 6.694 17.101 ( -9.921 -7.797 5.686) 13.840 17.686 ( 0.212 -0.658 -1.404) 1.565 21.699 ( 2.603 -3.613 9.163) 10.187 ======================= Grid point 160 (31/80) ======================= q-point: (-0.30 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( -0.768 -1.145 0.460) 1.454 1.499 ( 5.253 14.130 19.509) 24.655 1.722 ( 2.143 3.931 2.052) 4.925 1.873 ( -2.468 6.471 -0.348) 6.935 1.987 ( -1.495 -0.172 8.134) 8.272 2.379 ( -0.926 5.299 0.572) 5.410 2.609 ( -9.115 -1.926 2.285) 9.592 2.760 ( -2.493 6.562 -7.944) 10.601 2.983 ( -4.641 -3.842 -9.525) 11.271 3.026 ( 0.715 -0.976 5.717) 5.843 3.215 ( 0.255 0.907 3.044) 3.187 3.460 ( 2.822 -2.174 1.337) 3.805 3.578 ( 2.469 -4.521 1.496) 5.364 3.789 ( 3.068 -9.003 -1.849) 9.689 4.009 ( 6.268 -6.205 -1.669) 8.977 4.075 ( -9.696 13.701 1.756) 16.877 4.208 ( -1.661 -1.143 1.382) 2.445 5.588 ( 11.196 -0.811 0.917) 11.263 6.010 ( -5.039 -2.313 -0.019) 5.544 6.590 ( -2.842 1.301 -8.094) 8.676 7.859 ( 4.578 -3.315 4.209) 7.047 8.419 ( -2.969 7.175 1.057) 7.837 8.991 ( 0.144 8.115 3.461) 8.823 9.261 ( -1.472 0.344 1.793) 2.345 9.386 ( -10.731 2.814 -2.471) 11.365 10.090 ( 7.445 -7.070 -5.665) 11.726 10.244 ( 0.675 -14.032 0.666) 14.064 10.871 ( 13.704 14.142 1.689) 19.764 11.781 ( -10.685 1.270 9.786) 14.544 12.188 ( -2.429 -4.257 2.835) 5.662 12.785 ( -0.860 0.957 -8.001) 8.104 13.323 ( 6.922 -6.110 -2.161) 9.482 15.099 ( 2.265 0.630 0.082) 2.353 15.261 ( -1.916 -0.021 1.397) 2.371 16.583 ( 5.187 9.526 -21.976) 24.507 16.844 ( 0.582 -0.843 9.746) 9.799 17.216 ( -8.921 -4.035 1.500) 9.906 17.661 ( 0.773 -2.365 -1.308) 2.811 21.637 ( 1.254 -2.225 5.474) 6.041 ======================= Grid point 161 (32/80) ======================= q-point: (-0.20 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( 0.858 -1.486 0.475) 1.780 1.675 ( -5.684 9.844 6.836) 13.265 1.733 ( -1.669 2.891 15.780) 16.129 1.861 ( -3.453 5.982 7.883) 10.480 1.984 ( -0.638 1.106 3.376) 3.609 2.407 ( -3.619 6.269 0.666) 7.269 2.489 ( 0.742 -1.286 4.335) 4.582 2.788 ( -5.675 9.829 -13.712) 17.800 2.900 ( 2.012 -3.485 -7.089) 8.152 3.032 ( 1.313 -2.275 6.963) 7.442 3.217 ( -3.541 6.134 -1.077) 7.164 3.468 ( 3.611 -6.255 4.496) 8.508 3.585 ( 2.563 -4.440 3.476) 6.194 3.763 ( 3.607 -6.247 -3.866) 8.184 4.049 ( -3.792 6.567 0.750) 7.620 4.076 ( 6.838 -11.845 -3.472) 14.111 4.161 ( -4.340 7.517 3.544) 9.375 5.730 ( 1.258 -2.178 0.035) 2.515 5.911 ( 0.804 -1.393 -0.442) 1.668 6.568 ( -1.191 2.063 -7.298) 7.677 7.892 ( 3.688 -6.388 3.335) 8.095 8.415 ( -5.990 10.375 3.599) 12.509 9.127 ( -4.233 7.331 -1.979) 8.694 9.169 ( 0.289 -0.501 9.475) 9.493 9.301 ( -3.631 6.289 -6.242) 9.577 10.138 ( 5.479 -9.491 -4.973) 12.035 10.155 ( 5.227 -9.054 -0.104) 10.455 11.149 ( -1.056 1.828 0.384) 2.146 11.610 ( -3.805 6.590 13.895) 15.842 12.142 ( 2.006 -3.475 2.124) 4.540 12.786 ( -1.424 2.467 -9.742) 10.150 13.356 ( 4.725 -8.183 -2.125) 9.685 15.134 ( 0.366 -0.635 0.254) 0.775 15.234 ( -0.725 1.256 0.687) 1.605 16.662 ( -0.472 0.817 -13.030) 13.064 16.952 ( 0.965 -1.672 3.786) 4.250 17.024 ( -3.574 6.191 -1.002) 7.218 17.655 ( 1.415 -2.450 -1.292) 3.111 21.636 ( 1.442 -2.498 5.605) 6.303 ======================= Grid point 171 (33/80) ======================= q-point: (-0.40 0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( -1.473 -3.443 0.166) 3.749 1.526 ( 6.859 13.505 21.746) 26.501 1.678 ( 5.036 3.514 -2.401) 6.594 1.915 ( 1.492 3.137 3.329) 4.811 2.010 ( -1.054 -0.626 3.353) 3.571 2.479 ( -0.067 8.704 -7.244) 11.325 2.746 ( -1.410 -0.130 6.890) 7.034 2.824 ( -7.445 -0.845 2.260) 7.826 2.971 ( 1.492 -8.032 0.902) 8.219 3.055 ( -5.358 0.210 2.439) 5.891 3.154 ( 2.493 -0.333 -1.523) 2.941 3.433 ( 1.544 1.884 -2.138) 3.241 3.481 ( 0.896 -6.689 -2.786) 7.302 3.622 ( 3.298 -6.127 -4.558) 8.318 3.902 ( -0.254 -5.411 0.140) 5.419 4.118 ( -2.313 -4.614 -3.140) 6.041 4.591 ( -9.049 21.805 2.411) 23.731 5.337 ( 12.797 -2.142 3.066) 13.333 6.050 ( -3.710 -4.654 0.110) 5.953 6.635 ( -1.701 -0.639 -8.187) 8.386 7.786 ( 0.881 -1.795 4.602) 5.017 8.510 ( 3.412 10.684 0.953) 11.256 9.065 ( -1.409 2.703 5.759) 6.516 9.275 ( -0.189 -0.206 -0.118) 0.303 9.595 ( -8.303 3.313 -2.710) 9.341 9.892 ( 5.607 -7.438 -5.265) 10.700 10.107 ( -1.375 -10.981 0.457) 11.076 10.817 ( 9.513 14.446 0.799) 17.315 11.908 ( -3.655 -0.717 6.070) 7.122 12.193 ( -5.042 -8.019 4.764) 10.603 12.817 ( 0.368 3.410 -5.388) 6.387 13.178 ( 3.033 -3.319 -2.900) 5.350 15.079 ( 1.495 1.742 -0.183) 2.303 15.282 ( -0.884 -0.579 1.658) 1.966 16.587 ( 5.158 9.181 -20.934) 23.434 16.831 ( -1.131 -2.635 10.588) 10.969 17.310 ( -4.696 -2.468 0.843) 5.372 17.622 ( -0.288 -3.465 -1.465) 3.773 21.607 ( 0.033 -1.374 3.787) 4.029 ======================= Grid point 172 (34/80) ======================= q-point: (-0.30 0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( 0.375 -4.118 0.128) 4.137 1.745 ( 3.887 8.781 13.591) 16.641 1.782 ( 2.032 2.759 6.117) 7.011 1.955 ( -2.645 0.890 2.552) 3.782 1.987 ( 0.792 0.894 5.267) 5.400 2.530 ( -3.511 9.006 4.241) 10.556 2.608 ( -9.387 1.552 3.610) 10.176 2.810 ( 4.239 -0.304 -3.670) 5.615 2.904 ( -2.433 -5.161 -5.258) 7.759 2.982 ( 0.728 -3.969 10.155) 10.927 3.227 ( 4.130 1.631 -4.056) 6.014 3.344 ( -1.109 -8.696 0.113) 8.767 3.547 ( 1.785 2.661 0.395) 3.228 3.609 ( 3.230 -7.299 -4.355) 9.092 3.889 ( 4.703 -5.101 -4.951) 8.523 4.018 ( -1.588 -6.493 -3.311) 7.460 4.629 ( -14.656 26.914 3.361) 30.829 5.587 ( 13.972 0.276 0.661) 13.990 5.890 ( -5.108 -9.579 -0.341) 10.861 6.597 ( -1.230 -0.510 -6.660) 6.792 7.794 ( 2.062 -2.512 3.742) 4.956 8.633 ( -3.954 12.450 5.324) 14.106 9.110 ( 3.719 1.484 6.906) 7.983 9.274 ( -2.460 3.788 -2.366) 5.099 9.459 ( -8.864 3.422 -4.755) 10.625 9.920 ( 7.164 -9.763 -4.508) 12.921 9.999 ( 1.686 -9.574 -0.177) 9.722 11.142 ( 8.416 12.034 1.241) 14.738 11.761 ( -9.702 -1.971 8.607) 13.118 12.054 ( 1.038 -8.281 3.208) 8.941 12.856 ( -1.580 5.067 -6.660) 8.516 13.201 ( 4.276 -5.707 -2.850) 7.680 15.128 ( 1.147 1.997 0.044) 2.303 15.253 ( -1.127 -0.802 0.780) 1.588 16.656 ( 0.232 -1.138 -3.133) 3.342 16.905 ( 4.631 5.141 -3.974) 7.979 17.191 ( -7.571 2.076 -1.433) 7.980 17.588 ( 1.644 -4.817 -1.511) 5.309 21.598 ( 0.602 -1.502 3.464) 3.823 ======================= Grid point 181 (35/80) ======================= q-point: (-0.40 0.60 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( -2.184 -3.783 0.160) 4.371 1.755 ( 2.406 4.167 0.584) 4.847 1.767 ( 5.086 8.809 18.844) 21.414 1.979 ( 1.433 2.483 3.799) 4.759 1.983 ( -0.955 -1.655 1.695) 2.554 2.659 ( 4.580 7.932 -5.323) 10.594 2.717 ( -1.989 -3.446 5.483) 6.775 2.771 ( -2.767 -4.793 8.616) 10.241 2.810 ( -1.805 -3.126 5.632) 6.689 3.032 ( -2.890 -5.005 3.135) 6.575 3.109 ( -1.236 -2.141 0.690) 2.566 3.351 ( -1.023 -1.772 -8.230) 8.481 3.497 ( -0.809 -1.401 -2.398) 2.893 3.595 ( 2.979 5.160 -5.875) 8.367 3.809 ( -1.797 -3.113 -3.115) 4.756 3.999 ( -3.994 -6.918 -3.844) 8.865 5.014 ( 9.494 16.444 0.703) 19.000 5.353 ( 3.058 5.297 2.524) 6.617 5.888 ( -6.427 -11.132 -0.249) 12.856 6.605 ( -1.072 -1.856 -6.478) 6.824 7.764 ( -0.167 -0.289 3.871) 3.885 8.747 ( 6.229 10.789 5.671) 13.688 9.075 ( -0.658 -1.139 7.445) 7.560 9.313 ( 2.434 4.216 -3.993) 6.296 9.638 ( -0.625 -1.082 -2.299) 2.616 9.725 ( -3.948 -6.838 -5.961) 9.894 9.930 ( -3.485 -6.036 -0.164) 6.971 11.126 ( 8.676 15.027 1.366) 17.405 11.871 ( -1.747 -3.026 4.937) 6.049 11.968 ( -6.787 -11.755 5.193) 14.533 12.910 ( 2.604 4.511 -5.043) 7.250 13.121 ( -1.340 -2.321 -3.547) 4.445 15.129 ( 1.655 2.867 -0.052) 3.311 15.259 ( -0.983 -1.703 0.892) 2.160 16.646 ( -0.882 -1.527 0.112) 1.767 16.892 ( 3.698 6.406 -6.559) 9.886 17.284 ( -0.009 -0.015 -1.261) 1.261 17.534 ( -2.733 -4.734 -1.858) 5.774 21.585 ( -0.440 -0.761 2.757) 2.893 ======================= Grid point 183 (36/80) ======================= q-point: (-0.30 0.60 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( 1.220 -2.114 0.140) 2.445 1.820 ( -0.676 1.170 3.716) 3.954 1.843 ( -0.616 1.066 10.230) 10.304 1.972 ( -0.878 1.520 4.464) 4.797 2.001 ( 0.049 -0.085 4.485) 4.486 2.646 ( -1.241 2.150 5.106) 5.677 2.699 ( -1.539 2.666 13.653) 13.995 2.761 ( 0.039 -0.068 -2.501) 2.502 2.876 ( -1.406 2.435 -3.108) 4.191 2.880 ( 2.270 -3.932 7.898) 9.110 3.099 ( 5.230 -9.059 2.198) 10.689 3.347 ( -2.536 4.392 -7.541) 9.088 3.468 ( 3.082 -5.338 -4.280) 7.505 3.675 ( -4.345 7.526 -2.998) 9.193 3.807 ( 1.906 -3.302 -8.203) 9.046 3.879 ( 3.604 -6.243 -2.810) 7.737 5.160 ( -13.711 23.748 1.204) 27.448 5.581 ( 2.751 -4.765 0.844) 5.567 5.627 ( 6.956 -12.048 -0.175) 13.913 6.582 ( 0.356 -0.616 -5.577) 5.622 7.764 ( 0.314 -0.545 3.630) 3.684 8.872 ( -5.552 9.617 7.991) 13.681 9.058 ( 2.819 -4.882 8.397) 10.114 9.413 ( -4.159 7.204 -5.929) 10.215 9.521 ( -2.090 3.620 -4.734) 6.316 9.697 ( 6.481 -11.226 -4.218) 13.632 9.867 ( 1.926 -3.336 -0.228) 3.859 11.335 ( -3.316 5.744 0.863) 6.689 11.753 ( -1.381 2.391 6.176) 6.765 11.875 ( 4.835 -8.374 4.162) 10.528 12.965 ( -2.906 5.033 -4.917) 7.612 13.092 ( 2.815 -4.876 -3.688) 6.731 15.172 ( -1.193 2.067 0.142) 2.391 15.228 ( 0.871 -1.508 0.399) 1.787 16.624 ( 0.643 -1.114 6.383) 6.511 16.970 ( -0.697 1.208 -11.867) 11.948 17.294 ( -3.840 6.650 -1.657) 7.856 17.470 ( 3.652 -6.325 -1.810) 7.524 21.577 ( 0.302 -0.523 2.388) 2.463 ======================= Grid point 218 (37/80) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( 0.000 -0.000 15.308) 15.308 0.791 ( 0.000 0.000 15.308) 15.308 1.263 ( 0.000 0.000 4.874) 4.874 1.263 ( 0.000 0.000 4.874) 4.874 1.776 ( 0.000 -0.000 6.441) 6.441 1.950 ( 0.000 0.000 45.421) 45.421 2.480 ( 0.000 -0.000 -2.868) 2.868 2.480 ( 0.000 0.000 -2.868) 2.868 3.221 ( 0.000 0.000 4.606) 4.606 3.221 ( 0.000 0.000 4.606) 4.606 3.319 ( 0.000 -0.000 11.506) 11.506 3.613 ( 0.000 -0.000 0.187) 0.187 3.613 ( 0.000 0.000 0.187) 0.187 3.787 ( 0.000 -0.000 -1.471) 1.471 3.980 ( 0.000 0.000 -17.881) 17.881 5.327 ( 0.000 0.000 0.728) 0.728 5.327 ( 0.000 0.000 0.728) 0.728 5.351 ( 0.000 -0.000 -0.100) 0.100 5.351 ( 0.000 -0.000 -0.100) 0.100 6.239 ( 0.000 -0.000 -9.713) 9.713 8.136 ( 0.000 0.000 -2.508) 2.508 8.136 ( 0.000 0.000 -2.508) 2.508 8.631 ( 0.000 -0.000 2.725) 2.725 8.631 ( 0.000 0.000 2.725) 2.725 10.425 ( 0.000 -0.000 -0.678) 0.678 10.425 ( 0.000 0.000 -0.678) 0.678 10.508 ( 0.000 0.000 -3.265) 3.265 11.130 ( 0.000 -0.000 5.657) 5.657 11.380 ( 0.000 -0.000 -0.314) 0.314 11.380 ( 0.000 0.000 -0.314) 0.314 12.279 ( 0.000 0.000 2.881) 2.881 13.824 ( 0.000 -0.000 -2.222) 2.222 15.092 ( 0.000 -0.000 0.756) 0.756 15.092 ( -0.000 0.000 0.756) 0.756 16.723 ( -0.000 0.000 -0.503) 0.503 16.723 ( 0.000 0.000 -0.503) 0.503 16.953 ( 0.000 0.000 3.858) 3.858 17.618 ( 0.000 -0.000 -2.886) 2.886 22.391 ( 0.000 0.000 1.732) 1.732 ======================= Grid point 219 (38/80) ======================= q-point: ( 0.10 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 15.260 -5.888 10.340) 19.351 1.167 ( 13.981 19.149 9.675) 25.607 1.319 ( 9.315 1.443 6.447) 11.420 1.376 ( 5.765 4.762 8.070) 11.002 1.795 ( 1.446 0.911 6.622) 6.839 2.047 ( 11.511 2.690 21.887) 24.875 2.449 ( -2.654 0.792 -0.738) 2.866 2.472 ( -1.164 -0.096 5.213) 5.343 3.101 ( -9.238 -2.585 3.392) 10.175 3.153 ( -5.195 -2.974 1.709) 6.225 3.287 ( -1.452 -2.775 9.784) 10.273 3.649 ( 2.145 0.637 1.192) 2.536 3.688 ( 3.178 3.421 1.398) 4.874 3.785 ( 0.583 -0.541 -1.916) 2.075 3.898 ( -3.728 -2.144 -8.575) 9.593 4.976 ( -17.415 -10.471 0.298) 20.322 5.010 ( -14.407 -8.880 -0.052) 16.924 5.602 ( 8.625 5.489 0.645) 10.244 5.626 ( 10.539 6.609 0.354) 12.445 6.221 ( -0.605 -0.382 -10.248) 10.273 8.125 ( -1.626 3.535 -1.444) 4.150 8.244 ( 5.770 -0.025 -4.424) 7.270 8.651 ( 3.527 2.404 2.372) 4.883 8.716 ( 6.606 1.511 1.489) 6.939 9.979 ( -25.997 -8.298 8.129) 28.474 10.403 ( -4.002 -4.535 -3.018) 6.759 10.453 ( 0.587 -1.946 -1.752) 2.684 11.122 ( 8.081 -6.339 13.664) 17.094 11.348 ( 1.067 -0.270 1.652) 1.985 12.020 ( 24.625 23.362 -19.755) 39.274 12.272 ( -0.554 0.061 2.856) 2.910 13.766 ( -4.817 -2.804 -2.232) 6.004 15.116 ( 1.789 1.175 0.803) 2.286 15.163 ( 4.749 3.561 -0.535) 5.960 16.334 ( -16.032 -16.744 -3.006) 23.375 16.753 ( 2.205 1.880 -0.497) 2.940 17.214 ( 7.652 10.310 3.136) 13.216 17.629 ( 0.874 0.362 -2.708) 2.869 22.248 ( -10.008 -5.519 7.227) 13.522 ======================= Grid point 220 (39/80) ======================= q-point: ( 0.20 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( 8.809 -2.453 2.360) 9.443 1.320 ( 2.393 -1.740 9.833) 10.268 1.548 ( 13.528 -2.165 14.600) 20.021 1.743 ( 17.705 11.626 -2.115) 21.287 1.842 ( 2.532 2.331 6.642) 7.481 2.278 ( 4.403 -0.464 -7.015) 8.295 2.383 ( -0.670 -3.775 -2.068) 4.357 2.622 ( 12.171 14.539 17.469) 25.781 2.902 ( -8.619 -1.408 1.681) 8.894 3.049 ( -2.965 0.979 -1.046) 3.293 3.229 ( -1.412 -3.246 9.019) 9.688 3.637 ( -2.627 -1.828 0.775) 3.294 3.705 ( -2.059 -1.530 -0.034) 2.565 3.822 ( 4.423 -0.711 -0.092) 4.481 3.912 ( 1.741 5.106 0.801) 5.453 4.525 ( -19.657 -11.457 0.546) 22.759 4.661 ( -14.626 -8.920 -0.649) 17.144 5.723 ( 0.784 1.809 1.883) 2.726 5.851 ( 7.820 5.157 0.286) 9.371 6.242 ( 2.824 0.780 -12.457) 12.796 8.105 ( -2.784 -1.435 1.877) 3.651 8.293 ( 0.077 1.651 -2.879) 3.320 8.762 ( 6.645 0.905 2.233) 7.068 8.903 ( 10.460 3.619 -1.684) 11.195 9.602 ( -11.318 -0.559 9.522) 14.801 10.243 ( -6.623 -5.872 -6.534) 11.002 10.484 ( 2.405 0.577 -0.708) 2.572 10.985 ( -10.323 -9.662 4.370) 14.799 11.566 ( 18.064 -0.249 12.156) 21.775 12.268 ( -0.280 0.760 2.890) 3.001 12.491 ( 7.145 15.574 -17.664) 24.609 13.608 ( -8.236 -4.826 -2.300) 9.820 15.156 ( 0.528 0.772 0.966) 1.345 15.268 ( 1.469 4.006 1.855) 4.653 15.986 ( -2.828 -15.520 -14.027) 21.110 16.830 ( 3.410 2.928 -0.223) 4.500 17.375 ( 0.151 9.223 4.245) 10.154 17.649 ( 0.849 0.219 -2.306) 2.466 22.018 ( -8.986 -4.488 9.816) 14.044 ======================= Grid point 221 (40/80) ======================= q-point: ( 0.30 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( 3.466 -0.872 0.049) 3.574 1.320 ( 3.583 -8.112 -6.961) 11.274 1.714 ( 9.849 -11.650 19.952) 25.116 1.905 ( 3.160 3.662 7.121) 8.608 2.063 ( 6.600 3.976 1.030) 7.774 2.279 ( 0.268 -2.076 -3.060) 3.707 2.430 ( 7.943 1.072 -4.197) 9.047 2.746 ( -2.440 7.429 1.697) 8.001 2.885 ( -0.526 1.343 -6.225) 6.390 3.116 ( 0.655 -3.669 3.178) 4.899 3.292 ( 8.623 10.304 9.527) 16.471 3.546 ( -4.425 -3.964 3.287) 6.790 3.631 ( -3.931 -1.116 -2.196) 4.639 3.908 ( 4.958 -0.366 2.365) 5.505 3.982 ( 0.186 4.884 2.983) 5.726 4.124 ( -11.719 -5.719 0.624) 13.055 4.333 ( -11.677 -7.017 -1.982) 13.766 5.681 ( -5.306 -1.316 3.651) 6.574 6.004 ( 4.705 3.279 0.168) 5.738 6.316 ( 3.894 0.934 -13.939) 14.503 8.010 ( -3.805 -3.524 4.744) 7.029 8.306 ( 0.723 -0.386 -2.489) 2.620 8.915 ( 8.394 2.728 3.931) 9.662 9.121 ( 9.643 3.403 -2.721) 10.582 9.507 ( -3.234 3.549 6.407) 8.006 10.059 ( -7.492 -5.376 -7.793) 12.074 10.538 ( 1.341 3.009 -0.548) 3.339 10.662 ( -12.076 -12.044 2.394) 17.223 11.859 ( 14.823 -1.589 12.273) 19.310 12.280 ( 0.930 0.695 3.164) 3.370 12.663 ( -0.922 10.652 -10.943) 15.299 13.396 ( -9.257 -5.313 -2.570) 10.978 15.125 ( -3.277 -0.840 1.058) 3.545 15.311 ( 0.637 2.262 3.655) 4.346 15.906 ( 6.805 -10.809 -20.063) 23.784 16.921 ( 2.806 3.580 0.634) 4.593 17.436 ( -2.449 7.850 4.374) 9.315 17.657 ( -0.170 -0.031 -1.882) 1.890 21.851 ( -6.039 -2.386 7.899) 10.225 ======================= Grid point 222 (41/80) ======================= q-point: ( 0.40 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( 1.327 -0.774 -2.641) 3.055 1.280 ( 3.558 -11.194 -16.343) 20.126 1.693 ( 5.779 -14.986 18.920) 24.818 1.987 ( 2.269 2.847 7.214) 8.081 2.126 ( -0.736 0.702 6.161) 6.244 2.230 ( -1.189 -4.079 -4.360) 6.088 2.644 ( 12.033 2.668 -6.832) 14.092 2.875 ( 2.165 3.283 -0.934) 4.042 2.895 ( 2.200 3.805 0.418) 4.415 3.107 ( 4.624 1.747 1.696) 5.226 3.353 ( -5.685 -2.133 7.184) 9.407 3.386 ( -5.831 -4.340 0.788) 7.312 3.542 ( -4.681 -0.542 -3.955) 6.152 3.769 ( -13.297 -5.734 0.599) 14.493 4.015 ( -1.164 2.556 -0.614) 2.875 4.128 ( -2.282 3.447 -3.052) 5.138 4.318 ( 16.058 6.001 4.862) 17.819 5.527 ( -8.541 -3.278 7.438) 11.791 6.087 ( 1.973 1.623 0.158) 2.560 6.381 ( 2.425 0.294 -15.163) 15.359 7.931 ( -1.412 -2.528 6.010) 6.671 8.312 ( 1.631 -2.510 -2.915) 4.178 9.091 ( 7.646 2.481 5.994) 10.027 9.293 ( 4.997 2.671 -0.209) 5.670 9.522 ( 0.854 3.838 0.934) 4.042 9.879 ( -7.182 -4.096 -7.752) 11.333 10.356 ( -10.361 -6.132 1.268) 12.106 10.587 ( 2.247 -0.303 -0.551) 2.334 12.030 ( 5.983 -1.103 9.541) 11.315 12.319 ( 3.832 -1.790 4.422) 6.119 12.724 ( -2.127 7.971 -6.573) 10.548 13.198 ( -7.209 -3.516 -3.335) 8.686 15.065 ( -1.823 -0.932 -0.007) 2.048 15.339 ( 0.484 1.092 3.521) 3.718 15.938 ( 7.185 -9.035 -19.455) 22.622 16.992 ( 0.664 3.897 1.808) 4.347 17.463 ( -2.372 6.141 3.424) 7.421 17.644 ( -1.164 0.189 -1.438) 1.859 21.754 ( -3.298 -0.517 5.828) 6.716 ======================= Grid point 223 (42/80) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( 1.336 -2.313 -8.110) 8.538 1.251 ( 5.099 -8.831 -14.190) 17.474 1.663 ( 8.183 -14.174 18.395) 24.622 2.044 ( -0.794 1.375 8.546) 8.693 2.089 ( -0.507 0.878 4.049) 4.174 2.200 ( 1.795 -3.109 -5.392) 6.478 2.815 ( 0.487 -0.844 -10.214) 10.261 2.863 ( 1.512 -2.619 -4.629) 5.529 2.949 ( 0.540 -0.936 11.466) 11.517 3.234 ( -0.190 0.330 9.646) 9.653 3.275 ( -2.130 3.689 1.836) 4.639 3.318 ( 0.901 -1.561 -1.536) 2.368 3.491 ( -0.626 1.084 -2.105) 2.449 3.527 ( -0.946 1.639 -5.769) 6.071 4.020 ( -2.751 4.764 -0.073) 5.502 4.122 ( -0.688 1.191 -2.772) 3.094 4.556 ( 0.780 -1.352 1.147) 1.937 5.400 ( -0.767 1.328 11.340) 11.443 6.112 ( -0.190 0.330 0.189) 0.425 6.404 ( 0.405 -0.702 -15.732) 15.753 7.907 ( 0.797 -1.381 6.394) 6.590 8.313 ( 1.843 -3.191 -3.223) 4.896 9.189 ( 1.390 -2.407 8.045) 8.511 9.332 ( -1.351 2.341 1.655) 3.169 9.593 ( 0.138 -0.238 -3.112) 3.124 9.760 ( -0.795 1.376 -7.601) 7.766 10.223 ( 0.243 -0.421 0.690) 0.844 10.606 ( 0.313 -0.542 -0.519) 0.813 12.071 ( 0.431 -0.747 7.806) 7.853 12.350 ( 2.862 -4.957 5.379) 7.855 12.750 ( -3.272 5.667 -4.696) 8.054 13.107 ( -0.587 1.017 -4.139) 4.302 15.045 ( 0.123 -0.213 -0.425) 0.491 15.349 ( -0.245 0.425 3.489) 3.523 15.957 ( 5.460 -9.458 -18.827) 21.765 17.018 ( -1.894 3.281 2.398) 4.484 17.475 ( -2.702 4.680 2.754) 6.066 17.632 ( -0.622 1.077 -1.184) 1.717 21.722 ( -0.646 1.119 5.052) 5.214 ======================= Grid point 230 (43/80) ======================= q-point: ( 0.10 0.10 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 4.073 7.055 4.875) 9.493 1.340 ( 2.063 3.574 14.485) 15.061 1.375 ( -2.114 -3.661 22.342) 22.739 1.643 ( 11.875 20.568 -4.493) 24.172 1.834 ( 1.617 2.801 6.722) 7.459 2.210 ( 5.686 9.848 -10.391) 15.404 2.374 ( -3.416 -5.917 -1.439) 6.983 2.598 ( 7.661 13.269 21.418) 26.334 3.035 ( -2.367 -4.100 -1.719) 5.036 3.041 ( -3.729 -6.458 1.917) 7.699 3.219 ( -1.392 -2.411 7.795) 8.277 3.673 ( -0.263 -0.456 3.329) 3.371 3.697 ( -1.414 -2.448 -0.191) 2.834 3.776 ( 0.498 0.863 -3.247) 3.397 3.920 ( 2.629 4.553 0.618) 5.293 4.693 ( -10.089 -17.474 0.435) 20.182 4.700 ( -10.025 -17.364 -0.567) 20.058 5.753 ( 3.466 6.004 2.257) 7.291 5.772 ( 4.172 7.227 -0.006) 8.345 6.223 ( 0.649 1.124 -12.133) 12.203 8.185 ( -1.688 -2.923 -3.192) 4.646 8.236 ( 1.554 2.691 -0.172) 3.112 8.756 ( 2.287 3.962 1.843) 4.932 8.778 ( 4.688 8.120 1.139) 9.445 9.741 ( -6.343 -10.986 9.015) 15.563 10.273 ( -4.292 -7.434 -6.140) 10.554 10.395 ( -1.323 -2.291 -0.166) 2.651 11.215 ( 5.074 8.788 15.786) 18.766 11.232 ( -3.373 -5.843 -0.528) 6.767 12.274 ( 0.074 0.128 2.792) 2.796 12.511 ( 11.046 19.132 -18.008) 28.502 13.658 ( -4.344 -7.524 -2.284) 8.984 15.159 ( 1.504 2.605 0.848) 3.125 15.270 ( 3.066 5.310 0.487) 6.151 15.927 ( -10.563 -18.295 -7.726) 22.494 16.818 ( 2.500 4.330 -0.550) 5.030 17.425 ( 4.631 8.022 1.601) 9.400 17.642 ( 0.439 0.761 -2.612) 2.756 22.082 ( -5.261 -9.112 9.680) 14.297 ======================= Grid point 231 (44/80) ======================= q-point: ( 0.20 0.10 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( 5.198 0.920 0.717) 5.327 1.247 ( -3.636 -5.712 6.366) 9.294 1.441 ( 7.601 -6.853 19.187) 21.745 1.904 ( 2.240 4.554 7.031) 8.671 2.000 ( 8.518 10.819 -2.110) 13.931 2.267 ( -1.366 -2.154 -2.242) 3.396 2.337 ( 3.753 1.100 -2.684) 4.743 2.866 ( -1.585 -1.731 -1.720) 2.910 2.897 ( -2.631 7.156 0.566) 7.645 3.033 ( 4.326 -3.611 1.237) 5.769 3.269 ( 6.523 10.877 10.404) 16.404 3.595 ( -4.680 -3.002 3.171) 6.400 3.662 ( -0.707 -1.552 0.713) 1.849 3.824 ( 3.019 0.998 -1.241) 3.413 4.014 ( 2.202 4.570 4.099) 6.522 4.286 ( -15.051 -11.521 -0.873) 18.974 4.392 ( -7.083 -14.762 -1.186) 16.416 5.784 ( -4.504 3.368 2.952) 6.352 5.919 ( 6.549 0.904 0.585) 6.637 6.273 ( 2.657 2.302 -13.788) 14.229 8.046 ( -5.959 -6.263 1.151) 8.722 8.311 ( 2.008 2.990 0.695) 3.668 8.843 ( 3.704 4.972 2.796) 6.801 8.992 ( 9.274 6.209 -0.928) 11.199 9.599 ( -3.991 0.029 6.593) 7.707 10.113 ( -5.557 -6.828 -8.070) 11.943 10.346 ( 2.327 -10.739 -0.117) 10.989 11.013 ( -16.619 8.194 2.344) 18.677 11.513 ( 18.920 -2.966 11.486) 22.331 12.273 ( -0.143 -0.582 2.943) 3.004 12.768 ( 2.333 10.167 -11.265) 15.353 13.475 ( -6.916 -7.738 -2.483) 10.671 15.191 ( -2.275 2.353 1.129) 3.462 15.314 ( -0.246 -1.078 5.990) 6.091 15.708 ( 2.346 -8.722 -17.833) 19.990 16.921 ( 3.047 5.745 -0.478) 6.520 17.529 ( 0.074 5.183 1.935) 5.533 17.655 ( 0.272 0.203 -2.389) 2.413 21.914 ( -5.057 -5.178 8.537) 11.192 ======================= Grid point 232 (45/80) ======================= q-point: ( 0.30 0.10 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( 2.257 -2.942 -2.864) 4.685 1.138 ( 0.628 -8.160 -8.233) 11.609 1.434 ( 5.060 -14.893 18.693) 24.430 1.989 ( 1.934 4.119 7.621) 8.876 2.145 ( 0.797 3.725 3.998) 5.522 2.244 ( -2.458 -0.766 -0.848) 2.711 2.459 ( 10.051 0.916 -3.643) 10.730 2.863 ( 3.146 2.404 5.058) 6.423 2.897 ( -1.456 0.551 -7.792) 7.946 3.034 ( 3.114 -2.473 -1.263) 4.172 3.413 ( -2.461 -0.157 5.516) 6.042 3.452 ( -6.195 -5.872 3.905) 9.386 3.625 ( -4.935 0.474 -1.469) 5.171 3.851 ( -3.942 -8.368 1.731) 9.410 4.005 ( -1.612 -2.238 -4.015) 4.871 4.188 ( 2.655 0.214 -1.148) 2.900 4.226 ( 4.424 13.266 5.183) 14.914 5.676 ( -9.480 0.434 4.777) 10.625 6.012 ( 5.178 -2.852 0.790) 5.964 6.345 ( 2.669 1.775 -14.575) 14.924 7.895 ( -2.356 -7.586 3.395) 8.639 8.361 ( -1.737 6.572 0.740) 6.838 8.982 ( 6.933 2.499 4.695) 8.738 9.211 ( 8.139 5.912 -1.567) 10.181 9.562 ( -1.790 1.325 3.281) 3.965 9.943 ( -5.998 -5.984 -8.150) 11.756 10.234 ( 0.636 -15.877 -0.045) 15.890 10.856 ( -13.552 14.254 1.480) 19.723 11.792 ( 16.210 -4.021 9.368) 19.150 12.250 ( -0.044 -3.813 3.437) 5.134 12.851 ( -1.783 7.149 -6.514) 9.835 13.278 ( -6.866 -5.805 -3.003) 9.479 15.122 ( -4.820 0.330 0.780) 4.894 15.318 ( 2.001 -1.586 3.933) 4.689 15.739 ( 6.211 -4.940 -16.563) 18.366 17.030 ( 1.707 6.818 -0.185) 7.031 17.556 ( -1.758 3.871 1.803) 4.618 17.651 ( -0.323 -0.843 -1.906) 2.109 21.801 ( -3.421 -2.289 6.245) 7.479 ======================= Grid point 233 (46/80) ======================= q-point: ( 0.40 0.10 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( 2.251 -9.746 -21.904) 24.080 1.153 ( 2.944 -3.478 0.379) 4.572 1.371 ( 6.662 -15.680 18.017) 24.796 2.058 ( 1.736 3.760 7.030) 8.159 2.139 ( -3.960 -0.095 6.857) 7.919 2.179 ( -1.401 -0.371 -3.659) 3.936 2.674 ( 12.073 -1.374 -3.870) 12.752 2.860 ( -3.201 -1.133 -8.595) 9.241 2.908 ( 2.010 -1.326 11.662) 11.908 3.191 ( 9.933 2.394 0.134) 10.218 3.265 ( -4.523 -4.512 7.508) 9.858 3.349 ( -0.387 -0.607 -0.504) 0.879 3.541 ( -7.831 -1.358 -2.403) 8.304 3.581 ( -6.747 -7.971 -3.510) 11.017 4.050 ( 2.835 1.090 -1.874) 3.569 4.133 ( -1.723 -2.001 -3.038) 4.025 4.606 ( 5.546 19.039 2.466) 19.983 5.493 ( -8.801 -0.309 8.860) 12.493 6.050 ( 3.956 -5.229 0.872) 6.615 6.392 ( 1.040 0.656 -15.155) 15.205 7.818 ( 1.940 -7.003 4.235) 8.411 8.386 ( -4.151 8.495 0.330) 9.461 9.105 ( 5.318 -1.554 6.985) 8.916 9.365 ( 1.965 4.144 0.104) 4.588 9.569 ( 1.844 1.032 -1.932) 2.863 9.794 ( -4.148 -4.269 -7.142) 9.297 10.095 ( 1.981 -12.540 -0.079) 12.696 10.809 ( -9.631 15.136 0.785) 17.958 11.988 ( 8.984 -2.522 7.502) 11.973 12.195 ( 2.150 -9.729 4.248) 10.832 12.877 ( -2.778 6.326 -4.202) 8.087 13.141 ( -3.358 -2.031 -3.855) 5.501 15.068 ( -2.102 1.157 -0.256) 2.413 15.333 ( 1.450 -1.730 3.436) 4.111 15.785 ( 4.714 -5.663 -14.685) 16.430 17.105 ( -1.527 6.812 0.144) 6.983 17.558 ( -1.957 3.391 1.276) 4.117 17.634 ( 0.115 -1.509 -1.453) 2.099 21.746 ( -1.399 -0.273 4.811) 5.018 ======================= Grid point 241 (47/80) ======================= q-point: ( 0.20 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( 0.290 0.503 0.350) 0.678 1.108 ( -4.159 -7.204 -3.150) 8.895 1.286 ( -4.694 -8.130 15.321) 17.968 1.994 ( 2.350 4.070 7.449) 8.808 2.163 ( 2.685 4.651 3.752) 6.552 2.276 ( 1.934 3.349 -1.868) 4.295 2.353 ( -0.427 -0.739 -0.366) 0.929 2.842 ( 0.879 1.522 1.307) 2.190 2.946 ( -1.345 -2.329 -2.546) 3.704 2.961 ( -0.006 -0.010 -4.826) 4.826 3.434 ( -0.041 -0.071 6.162) 6.162 3.475 ( -4.716 -8.168 3.610) 10.098 3.691 ( 0.708 1.226 3.292) 3.583 3.815 ( -2.618 -4.534 -1.702) 5.505 4.024 ( -5.860 -10.150 -4.513) 12.559 4.159 ( 3.302 5.718 -0.045) 6.603 4.258 ( 5.026 8.705 4.736) 11.112 5.823 ( -0.807 -1.397 4.567) 4.844 5.892 ( -1.139 -1.974 -0.654) 2.371 6.329 ( 1.670 2.893 -13.594) 13.998 7.880 ( -4.794 -8.304 1.920) 9.779 8.422 ( 3.810 6.599 3.391) 8.341 8.927 ( 2.100 3.638 3.011) 5.168 9.163 ( 5.555 9.622 -1.386) 11.197 9.590 ( -0.663 -1.148 3.947) 4.163 9.967 ( -4.316 -7.476 -8.449) 12.079 10.136 ( -5.363 -9.289 -0.303) 10.730 11.145 ( 1.511 2.617 0.328) 3.039 11.530 ( 3.540 6.131 10.911) 13.007 12.233 ( -2.061 -3.570 3.426) 5.360 12.906 ( 2.283 3.953 -6.826) 8.212 13.311 ( -4.567 -7.911 -2.927) 9.592 15.219 ( -2.684 -4.648 3.686) 6.511 15.242 ( 0.512 0.887 0.767) 1.280 15.654 ( 0.698 1.209 -14.634) 14.700 17.053 ( 3.979 6.892 -0.688) 7.988 17.591 ( 0.795 1.377 0.494) 1.665 17.649 ( -0.555 -0.961 -1.630) 1.971 21.821 ( -2.194 -3.800 6.406) 7.764 ======================= Grid point 242 (48/80) ======================= q-point: ( 0.30 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( -3.344 -6.600 -13.499) 15.393 1.071 ( 1.499 -2.946 1.010) 3.457 1.142 ( 1.390 -12.735 11.479) 17.201 2.064 ( 1.635 3.087 7.010) 7.833 2.193 ( -1.784 -0.039 6.222) 6.473 2.251 ( -5.839 1.865 -1.591) 6.333 2.439 ( 10.719 -2.696 -1.906) 11.216 2.868 ( 0.732 -0.859 11.727) 11.781 2.931 ( -2.577 4.321 -7.769) 9.256 3.041 ( 8.676 2.043 -4.828) 10.137 3.289 ( -5.221 -8.696 5.270) 11.430 3.333 ( -3.801 -7.299 5.004) 9.631 3.599 ( -7.250 -12.094 -2.718) 14.360 3.679 ( -3.912 3.720 -0.469) 5.419 3.986 ( 3.433 -0.125 -4.731) 5.847 4.139 ( -1.688 -2.815 -3.196) 4.581 4.683 ( 12.028 25.068 4.424) 28.154 5.681 ( -12.013 -0.305 4.358) 12.782 5.888 ( 5.560 -9.098 1.136) 10.722 6.379 ( 1.346 1.412 -13.046) 13.191 7.746 ( -1.612 -6.073 2.856) 6.902 8.542 ( -0.562 10.156 3.529) 10.766 8.996 ( 4.029 -1.215 5.012) 6.544 9.354 ( 5.285 7.582 -1.932) 9.442 9.562 ( -0.598 -0.920 0.240) 1.123 9.814 ( -4.480 -6.743 -7.039) 10.728 9.974 ( -1.783 -9.561 -0.426) 9.735 11.147 ( -8.884 13.555 1.363) 16.264 11.724 ( 13.998 -2.034 7.197) 15.870 12.123 ( -3.390 -8.499 4.160) 10.052 12.957 ( -0.244 3.719 -4.639) 5.951 13.171 ( -3.613 -4.632 -3.537) 6.857 15.135 ( -3.524 0.925 0.402) 3.666 15.268 ( 2.557 -2.741 1.355) 3.986 15.690 ( 2.249 -0.681 -10.723) 10.977 17.186 ( 1.813 8.151 -0.762) 8.385 17.601 ( -0.290 -0.537 -1.529) 1.646 17.616 ( -1.093 -1.284 0.114) 1.690 21.762 ( -1.373 -1.471 4.690) 5.103 ======================= Grid point 243 (49/80) ======================= q-point: ( 0.40 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 2.227 -3.858 -18.011) 18.554 1.071 ( 2.285 -3.957 -0.127) 4.571 1.086 ( 6.657 -11.530 11.302) 17.464 2.120 ( -0.256 0.444 5.901) 5.923 2.133 ( -0.825 1.429 7.924) 8.094 2.210 ( -1.939 3.359 -3.277) 5.078 2.545 ( 5.488 -9.505 -2.797) 11.326 2.881 ( 0.463 -0.802 12.508) 12.542 2.920 ( -3.309 5.731 -5.564) 8.646 3.169 ( 2.256 -3.908 3.404) 5.653 3.183 ( 1.513 -2.620 6.055) 6.769 3.277 ( 3.716 -6.436 -2.355) 7.796 3.404 ( 2.130 -3.690 -3.458) 5.487 3.664 ( -4.308 7.462 -2.819) 9.066 4.062 ( 0.558 -0.967 -3.042) 3.240 4.067 ( 1.748 -3.027 -3.977) 5.295 4.986 ( -9.301 16.110 0.334) 18.606 5.512 ( -1.465 2.537 7.232) 7.803 5.890 ( 5.699 -9.872 1.458) 11.492 6.399 ( -0.033 0.057 -12.835) 12.835 7.702 ( 2.206 -3.821 3.149) 5.421 8.592 ( -6.033 10.449 3.125) 12.464 9.028 ( 3.219 -5.576 6.568) 9.198 9.448 ( -2.202 3.814 -1.144) 4.550 9.573 ( 0.439 -0.760 -3.300) 3.414 9.709 ( 2.032 -3.520 -5.689) 6.991 9.904 ( 3.524 -6.104 -0.439) 7.062 11.136 ( -9.291 16.093 1.509) 18.643 11.939 ( 2.723 -4.717 5.958) 8.072 11.950 ( 6.168 -10.683 4.440) 13.110 12.977 ( -2.073 3.591 -3.846) 5.656 13.109 ( 0.752 -1.303 -3.984) 4.258 15.110 ( -1.622 2.809 -0.258) 3.254 15.276 ( 2.036 -3.527 1.499) 4.340 15.707 ( 1.247 -2.160 -9.586) 9.905 17.252 ( -4.078 7.063 -0.791) 8.194 17.578 ( 2.163 -3.746 -1.393) 4.544 17.609 ( -0.940 1.629 -0.113) 1.884 21.743 ( 0.035 -0.060 4.063) 4.063 ======================= Grid point 249 (50/80) ======================= q-point: (-0.10 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( -2.286 3.959 2.143) 5.049 1.336 ( -4.231 7.329 12.131) 14.791 1.558 ( -11.700 20.264 -6.096) 24.180 1.571 ( -8.694 15.058 8.598) 19.397 1.831 ( -1.539 2.665 7.472) 8.081 2.371 ( -11.215 19.425 6.248) 23.283 2.373 ( 2.076 -3.595 -1.202) 4.322 2.434 ( 0.547 -0.947 12.275) 12.324 2.926 ( 4.766 -8.254 4.318) 10.464 3.033 ( 4.230 -7.326 -1.241) 8.550 3.271 ( 1.058 -1.832 8.941) 9.187 3.660 ( 0.756 -1.309 1.278) 1.979 3.731 ( -1.044 1.808 1.704) 2.695 3.804 ( -0.460 0.797 -1.544) 1.797 3.868 ( -0.571 0.989 -2.030) 2.329 4.699 ( 10.108 -17.508 1.332) 20.261 4.709 ( 10.151 -17.583 -0.721) 20.316 5.727 ( -2.316 4.011 1.005) 4.740 5.762 ( -4.369 7.568 0.112) 8.739 6.235 ( -1.303 2.258 -11.536) 11.826 8.145 ( -2.377 4.116 0.821) 4.824 8.234 ( 2.712 -4.697 -0.815) 5.484 8.800 ( -5.743 9.948 -3.078) 11.892 8.832 ( -3.785 6.556 0.538) 7.589 9.613 ( 7.888 -13.662 11.225) 19.362 10.335 ( 3.906 -6.766 -5.977) 9.836 10.414 ( 1.328 -2.300 -0.355) 2.679 11.224 ( 3.007 -5.208 -0.468) 6.032 11.500 ( -9.074 15.717 18.355) 25.812 12.257 ( 0.423 -0.732 2.962) 3.080 12.286 ( -7.305 12.652 -21.760) 26.209 13.659 ( 4.302 -7.452 -2.271) 8.899 15.159 ( -1.564 2.709 0.859) 3.244 15.209 ( -0.622 1.078 0.780) 1.469 16.184 ( 3.857 -6.680 -14.623) 16.533 16.803 ( -2.213 3.833 -0.405) 4.444 17.246 ( -0.730 1.265 7.556) 7.696 17.647 ( -0.539 0.933 -2.194) 2.444 22.070 ( 5.650 -9.787 9.936) 15.048 ======================= Grid point 253 (51/80) ======================= q-point: ( 0.30 0.30 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( -1.103 -1.910 -10.248) 10.482 0.941 ( -3.259 -5.644 2.620) 7.025 1.024 ( -0.933 -1.617 -0.009) 1.867 2.114 ( 1.075 1.862 6.675) 7.013 2.157 ( -1.313 -2.275 6.898) 7.382 2.297 ( 0.870 1.506 -2.631) 3.154 2.385 ( -0.950 -1.645 -2.651) 3.262 2.877 ( 0.791 1.370 12.918) 13.015 3.016 ( 1.199 2.076 -0.795) 2.526 3.110 ( 1.775 3.074 -3.536) 5.011 3.134 ( -2.621 -4.539 4.079) 6.642 3.205 ( -0.887 -1.536 2.335) 2.932 3.368 ( -5.719 -9.906 -3.826) 12.061 3.769 ( 1.898 3.288 -0.570) 3.839 3.999 ( 1.001 1.734 -5.350) 5.712 4.066 ( -2.280 -3.949 -3.911) 6.008 5.168 ( 11.981 20.752 1.212) 23.993 5.594 ( -6.999 -12.123 -0.565) 14.010 5.718 ( -1.579 -2.735 6.829) 7.524 6.399 ( 0.265 0.458 -11.510) 11.522 7.664 ( -1.141 -1.976 2.886) 3.679 8.740 ( 4.712 8.162 4.706) 10.534 8.932 ( -2.664 -4.614 5.410) 7.593 9.506 ( 3.883 6.726 -3.078) 8.354 9.544 ( -0.130 -0.226 -2.290) 2.305 9.673 ( -3.869 -6.702 -4.985) 9.205 9.842 ( -1.953 -3.382 -0.475) 3.934 11.366 ( 3.636 6.298 1.174) 7.367 11.743 ( 2.751 4.765 5.675) 7.904 11.923 ( -5.930 -10.272 4.764) 12.782 13.019 ( 1.463 2.534 -4.026) 4.977 13.091 ( -1.799 -3.116 -3.845) 5.266 15.160 ( 0.785 1.359 0.057) 1.570 15.218 ( -1.118 -1.936 0.274) 2.252 15.687 ( 0.035 0.060 -7.503) 7.503 17.348 ( 4.055 7.023 -1.060) 8.179 17.518 ( -3.011 -5.215 -1.384) 6.178 17.626 ( 0.211 0.365 -0.601) 0.734 21.742 ( -0.283 -0.491 3.794) 3.836 ======================= Grid point 258 (52/80) ======================= q-point: (-0.20 0.30 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( -0.424 1.277 -0.491) 1.433 1.441 ( -0.539 7.431 -3.743) 8.338 1.842 ( -5.099 9.151 6.924) 12.557 1.904 ( -0.610 9.795 12.533) 15.919 1.983 ( -11.156 11.691 -0.055) 16.160 2.304 ( 0.925 -0.333 -4.132) 4.247 2.422 ( -1.876 2.677 -0.044) 3.269 2.626 ( -0.947 -4.898 2.788) 5.714 2.874 ( 2.947 -2.271 -3.407) 5.044 3.040 ( -14.801 10.216 5.774) 18.888 3.218 ( 2.330 -1.417 9.869) 10.239 3.605 ( 2.762 -2.692 0.866) 3.953 3.690 ( 5.841 0.016 0.527) 5.865 3.843 ( -4.536 -4.451 0.709) 6.394 3.939 ( -2.991 5.826 1.781) 6.787 4.279 ( 16.015 -11.988 0.538) 20.012 4.392 ( 7.132 -15.900 0.348) 17.430 5.737 ( 3.578 1.122 1.534) 4.051 5.908 ( -6.328 1.131 -0.448) 6.444 6.304 ( -2.438 3.647 -12.335) 13.092 8.079 ( 6.249 -4.211 2.711) 8.008 8.290 ( -5.626 5.024 0.834) 7.589 8.927 ( -0.701 9.304 -0.134) 9.332 9.040 ( -9.146 5.981 -4.274) 11.734 9.446 ( 1.053 -5.317 10.046) 11.415 10.160 ( 7.930 -5.445 -6.982) 11.886 10.361 ( -1.880 -10.536 -0.406) 10.710 11.055 ( 14.769 6.743 0.624) 16.248 11.813 ( -10.897 7.509 16.843) 21.420 12.247 ( -0.730 -1.531 3.234) 3.652 12.483 ( -7.048 1.987 -16.101) 17.688 13.477 ( 7.040 -7.789 -2.443) 10.779 15.162 ( 3.193 0.018 1.374) 3.476 15.242 ( -3.902 -0.987 1.689) 4.365 16.110 ( 4.382 5.976 -22.413) 23.606 16.892 ( -2.274 4.716 0.294) 5.244 17.268 ( -4.520 -5.363 8.917) 11.345 17.657 ( 0.083 -0.173 -1.540) 1.552 21.889 ( 5.010 -6.505 8.926) 12.129 ======================= Grid point 269 (53/80) ======================= q-point: (-0.30 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( -0.755 -1.494 -0.881) 1.891 1.491 ( 4.693 8.588 -14.708) 17.666 1.926 ( 0.829 4.306 11.188) 12.017 1.974 ( 3.044 6.406 10.140) 12.374 2.126 ( -0.007 1.780 6.048) 6.304 2.323 ( 2.958 3.628 -5.026) 6.868 2.572 ( -9.894 5.852 -5.830) 12.889 2.705 ( -11.104 4.012 1.303) 11.878 2.821 ( -1.743 -4.374 -5.779) 7.454 3.129 ( 2.727 -0.912 5.651) 6.340 3.343 ( -3.539 1.836 6.050) 7.245 3.494 ( 7.305 -4.122 3.835) 9.224 3.562 ( 4.703 -3.683 -2.666) 6.541 3.789 ( 3.364 -11.562 1.853) 12.183 3.972 ( 4.541 -8.020 -1.899) 9.410 4.058 ( -1.887 -1.510 -2.756) 3.665 4.298 ( -6.505 12.205 6.384) 15.233 5.632 ( 8.326 -1.044 4.003) 9.297 6.001 ( -5.317 -2.990 -1.060) 6.191 6.376 ( -1.779 2.469 -13.034) 13.385 7.946 ( 3.120 -4.524 3.910) 6.745 8.427 ( 0.237 11.197 -0.239) 11.202 9.050 ( -3.925 6.777 2.764) 8.305 9.243 ( -6.525 5.112 -3.573) 9.026 9.424 ( -3.371 -3.692 6.127) 7.908 9.960 ( 7.830 -5.975 -7.288) 12.253 10.248 ( -0.290 -15.104 -0.201) 15.108 10.895 ( 14.479 14.024 0.704) 20.169 12.003 ( -5.846 0.253 11.877) 13.240 12.261 ( -4.114 -3.905 4.289) 7.111 12.607 ( -4.869 2.773 -9.594) 11.111 13.271 ( 7.374 -6.601 -2.902) 10.313 15.103 ( 2.851 0.204 0.384) 2.884 15.294 ( -2.867 -1.017 1.911) 3.592 16.122 ( 3.785 9.165 -23.093) 25.132 16.962 ( -0.627 3.646 3.034) 4.785 17.308 ( -6.556 -5.973 6.700) 11.116 17.637 ( 0.802 -2.081 -1.103) 2.488 21.765 ( 2.893 -4.092 6.728) 8.389 ======================= Grid point 270 (54/80) ======================= q-point: (-0.20 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( 1.019 -1.764 -1.072) 2.302 1.583 ( -3.237 5.606 -13.200) 14.702 1.929 ( -1.888 3.270 7.345) 8.259 2.069 ( 0.209 -0.361 7.496) 7.508 2.148 ( -2.231 3.865 9.010) 10.055 2.392 ( -6.367 11.027 -1.971) 12.885 2.444 ( 0.593 -1.027 -6.782) 6.885 2.648 ( -5.641 9.771 -1.186) 11.344 2.777 ( 2.445 -4.235 -4.431) 6.599 3.151 ( 1.788 -3.097 5.928) 6.923 3.311 ( -4.716 8.168 8.175) 12.481 3.522 ( 3.041 -5.268 0.087) 6.083 3.636 ( 4.287 -7.426 2.535) 8.942 3.718 ( 3.854 -6.675 0.697) 7.739 3.996 ( 8.455 -14.645 -4.427) 17.481 4.022 ( 0.945 -1.636 -2.461) 3.103 4.299 ( -7.726 13.382 8.675) 17.720 5.741 ( 1.000 -1.732 1.505) 2.503 5.899 ( 0.898 -1.555 -0.737) 1.941 6.371 ( -1.497 2.593 -12.100) 12.465 7.955 ( 3.496 -6.055 2.481) 7.419 8.486 ( -6.910 11.968 3.153) 14.174 9.094 ( -3.403 5.894 -1.071) 6.889 9.167 ( -4.399 7.619 -5.876) 10.580 9.373 ( 1.443 -2.499 9.873) 10.286 10.014 ( 5.184 -8.979 -7.275) 12.666 10.150 ( 5.352 -9.270 -0.442) 10.714 11.156 ( -1.406 2.436 0.220) 2.821 11.890 ( -0.967 1.674 12.928) 13.072 12.202 ( 1.666 -2.886 3.706) 4.984 12.584 ( -4.086 7.077 -9.627) 12.628 13.305 ( 5.016 -8.688 -2.806) 10.417 15.144 ( 0.733 -1.269 0.889) 1.714 15.249 ( -0.651 1.128 0.713) 1.485 16.211 ( -2.179 3.775 -24.829) 25.209 17.011 ( -3.501 6.065 -0.268) 7.008 17.178 ( 1.619 -2.805 12.328) 12.746 17.633 ( 1.301 -2.253 -0.885) 2.748 21.770 ( 2.844 -4.926 7.089) 9.089 ======================= Grid point 280 (55/80) ======================= q-point: (-0.40 0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( -1.457 -3.223 -0.760) 3.618 1.466 ( 6.948 9.018 -17.513) 20.888 1.916 ( 6.180 8.808 13.272) 17.086 2.016 ( -2.665 1.849 5.294) 6.209 2.090 ( 2.470 -2.385 6.129) 7.025 2.301 ( 4.124 5.855 -8.010) 10.745 2.804 ( -5.788 4.905 -4.277) 8.709 2.837 ( -3.368 -1.983 -8.042) 8.941 2.923 ( -5.679 2.408 8.090) 10.173 3.159 ( -7.768 1.751 3.848) 8.844 3.252 ( 5.302 -5.485 10.559) 13.026 3.382 ( 3.574 2.011 -2.458) 4.781 3.447 ( 3.095 -6.699 -2.802) 7.894 3.534 ( 6.812 -11.381 -2.418) 13.483 3.902 ( -2.901 -6.548 -0.293) 7.167 4.063 ( -2.662 -4.100 -2.251) 5.382 4.641 ( -5.132 19.121 2.356) 19.937 5.448 ( 8.204 -1.956 8.852) 12.227 6.040 ( -4.132 -5.379 -1.369) 6.919 6.413 ( -0.532 0.923 -13.710) 13.751 7.882 ( -0.222 -3.328 4.365) 5.494 8.500 ( 6.112 14.136 -1.653) 15.489 9.188 ( -4.488 3.920 6.134) 8.552 9.305 ( 0.973 -1.695 3.075) 3.643 9.532 ( -8.583 2.042 -3.234) 9.397 9.766 ( 6.266 -7.176 -7.244) 11.968 10.110 ( -1.710 -12.025 -0.177) 12.147 10.830 ( 10.422 15.432 0.444) 18.627 12.050 ( -1.905 -2.175 7.746) 8.268 12.297 ( -6.010 -7.982 5.123) 11.228 12.708 ( -1.441 4.587 -5.059) 6.979 13.109 ( 3.606 -3.915 -3.799) 6.539 15.073 ( 1.727 1.682 -0.367) 2.438 15.320 ( -1.643 -1.625 2.107) 3.128 16.145 ( 4.369 8.903 -22.265) 24.374 16.990 ( 0.207 1.455 5.540) 5.731 17.364 ( -4.897 -4.269 4.294) 7.787 17.597 ( -0.209 -3.529 -0.912) 3.651 21.703 ( 0.442 -2.254 5.352) 5.824 ======================= Grid point 281 (56/80) ======================= q-point: (-0.30 0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 0.162 -3.880 -0.511) 3.917 1.644 ( 3.104 6.198 -14.516) 16.086 1.974 ( -1.560 -1.748 2.938) 3.757 2.032 ( 1.173 1.888 4.159) 4.716 2.138 ( 3.405 -0.312 9.470) 10.069 2.442 ( 2.783 7.627 -9.273) 12.324 2.690 ( -11.624 6.890 4.498) 14.241 2.737 ( -3.445 -2.731 -7.225) 8.458 2.875 ( -5.592 9.043 0.111) 10.633 3.096 ( -0.267 -1.422 5.232) 5.428 3.293 ( 5.948 -7.108 10.903) 14.310 3.386 ( 3.765 -8.895 0.866) 9.697 3.521 ( 4.971 -6.310 -2.574) 8.435 3.534 ( 4.766 -2.058 -1.437) 5.386 3.806 ( 0.309 -7.003 -3.189) 7.701 3.973 ( -0.707 -5.287 -1.303) 5.491 4.714 ( -11.845 23.985 4.902) 27.196 5.625 ( 11.187 0.135 3.888) 11.844 5.876 ( -4.961 -9.334 -1.054) 10.622 6.407 ( -0.772 0.576 -12.246) 12.284 7.863 ( 1.557 -3.020 2.729) 4.358 8.716 ( -1.564 15.803 2.362) 16.055 9.180 ( -0.507 5.940 0.659) 5.998 9.311 ( 0.472 -0.387 3.373) 3.428 9.365 ( -9.523 -0.224 -1.722) 9.680 9.808 ( 7.183 -9.186 -6.639) 13.418 9.990 ( 1.542 -9.682 -0.641) 9.825 11.165 ( 7.802 12.014 1.014) 14.362 11.933 ( -6.270 -4.949 7.721) 11.109 12.131 ( 0.038 -7.739 4.220) 8.815 12.732 ( -3.489 7.483 -4.956) 9.630 13.137 ( 4.811 -6.317 -3.342) 8.615 15.127 ( 1.538 1.919 -0.083) 2.460 15.269 ( -1.684 -1.496 0.738) 2.370 16.266 ( 0.821 4.927 -24.217) 24.727 17.063 ( 3.936 5.276 7.442) 9.935 17.215 ( -7.895 -2.241 5.417) 9.834 17.567 ( 1.818 -4.806 -0.564) 5.169 21.693 ( 1.339 -2.814 5.570) 6.382 ======================= Grid point 290 (57/80) ======================= q-point: (-0.40 0.60 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( -2.144 -3.713 -0.196) 4.292 1.637 ( 4.448 7.703 -13.368) 16.057 1.971 ( -2.780 -4.814 -4.104) 6.910 2.059 ( 1.980 3.429 10.559) 11.277 2.084 ( 1.148 1.988 6.259) 6.667 2.455 ( 4.960 8.590 -10.965) 14.786 2.744 ( -2.260 -3.914 -2.673) 5.250 2.923 ( 1.423 2.466 -0.639) 2.918 2.950 ( -0.001 -0.001 7.961) 7.961 3.152 ( -1.436 -2.487 6.726) 7.314 3.163 ( -2.089 -3.618 8.704) 9.655 3.229 ( -3.558 -6.163 -2.218) 7.455 3.398 ( -2.532 -4.386 -6.436) 8.189 3.508 ( 4.501 7.796 -2.360) 9.306 3.781 ( -2.871 -4.972 -0.126) 5.743 3.950 ( -3.818 -6.613 -1.239) 7.735 5.021 ( 9.167 15.878 0.031) 18.334 5.453 ( 1.869 3.238 8.137) 8.955 5.874 ( -6.157 -10.665 -1.094) 12.363 6.415 ( -0.282 -0.489 -12.370) 12.383 7.835 ( -0.625 -1.082 2.793) 3.059 8.818 ( 8.869 15.362 0.721) 17.753 9.236 ( -0.175 -0.304 8.595) 8.602 9.269 ( 0.185 0.320 0.247) 0.444 9.580 ( -4.313 -7.471 -8.590) 12.174 9.580 ( -0.687 -1.190 -3.277) 3.553 9.922 ( -3.580 -6.201 -0.649) 7.190 11.153 ( 8.853 15.334 1.252) 17.751 11.985 ( -2.226 -3.855 6.031) 7.496 12.070 ( -6.810 -11.795 4.495) 14.342 12.820 ( 2.783 4.821 -3.480) 6.565 13.044 ( -1.407 -2.437 -3.859) 4.776 15.124 ( 1.750 3.031 -0.399) 3.522 15.276 ( -1.502 -2.602 0.808) 3.111 16.284 ( 2.611 4.523 -23.726) 24.294 17.050 ( 2.273 3.937 10.061) 11.040 17.297 ( -1.298 -2.248 3.071) 4.021 17.508 ( -2.711 -4.696 -0.621) 5.458 21.666 ( -0.722 -1.250 5.014) 5.218 ======================= Grid point 292 (58/80) ======================= q-point: (-0.30 0.60 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( 1.159 -2.007 -0.115) 2.321 1.749 ( -2.352 4.074 -10.886) 11.859 1.882 ( 2.728 -4.725 -5.703) 7.893 2.085 ( -1.217 2.109 5.920) 6.401 2.118 ( 0.724 -1.254 6.364) 6.526 2.589 ( -2.911 5.042 -11.153) 12.581 2.681 ( 0.853 -1.477 -4.892) 5.181 2.876 ( -5.566 9.640 4.945) 12.180 2.975 ( -0.487 0.843 12.060) 12.100 3.114 ( 0.734 -1.272 8.607) 8.731 3.144 ( 6.613 -11.453 2.354) 13.433 3.184 ( -1.250 2.165 -3.329) 4.164 3.346 ( 4.127 -7.149 -6.275) 10.369 3.643 ( -3.117 5.400 -0.425) 6.249 3.705 ( 1.161 -2.011 -1.969) 3.045 3.852 ( 3.413 -5.911 -0.383) 6.836 5.190 ( -12.134 21.016 1.586) 24.319 5.617 ( 6.801 -11.779 -0.751) 13.622 5.633 ( 1.849 -3.202 5.221) 6.398 6.408 ( 0.095 -0.165 -11.846) 11.848 7.827 ( 0.404 -0.699 2.284) 2.422 9.017 ( -6.867 11.895 5.372) 14.748 9.232 ( 2.749 -4.762 9.142) 10.668 9.298 ( -2.577 4.464 -4.588) 6.900 9.402 ( -1.141 1.977 -7.398) 7.742 9.604 ( 5.268 -9.124 -4.850) 11.598 9.858 ( 1.920 -3.325 -0.660) 3.896 11.357 ( -3.281 5.682 1.260) 6.681 11.875 ( -0.329 0.570 5.425) 5.465 11.969 ( 4.255 -7.369 4.836) 9.788 12.874 ( -3.460 5.992 -3.658) 7.827 13.016 ( 3.120 -5.404 -3.570) 7.189 15.172 ( -1.228 2.126 -0.200) 2.463 15.234 ( 1.037 -1.797 0.129) 2.079 16.329 ( -0.833 1.443 -23.804) 23.862 17.105 ( 0.203 -0.351 14.085) 14.090 17.274 ( -3.728 6.457 -0.289) 7.461 17.447 ( 3.712 -6.429 -0.349) 7.432 21.653 ( 0.568 -0.983 4.898) 5.028 ======================= Grid point 327 (59/80) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( 0.000 -0.000 7.613) 7.613 1.023 ( 0.000 0.000 7.613) 7.613 1.299 ( -0.000 -0.000 -0.636) 0.636 1.299 ( 0.000 0.000 -0.636) 0.636 1.872 ( 0.000 -0.000 2.816) 2.816 2.446 ( 0.000 -0.000 -0.724) 0.724 2.446 ( 0.000 0.000 -0.724) 0.724 2.753 ( 0.000 0.000 36.225) 36.225 3.289 ( 0.000 -0.000 1.963) 1.963 3.289 ( 0.000 0.000 1.963) 1.963 3.353 ( 0.000 -0.000 -16.634) 16.634 3.616 ( -0.000 -0.000 0.075) 0.075 3.616 ( 0.000 0.000 0.075) 0.075 3.691 ( 0.000 0.000 -4.258) 4.258 3.764 ( 0.000 -0.000 -0.710) 0.710 5.340 ( 0.000 -0.000 0.553) 0.553 5.340 ( 0.000 0.000 0.553) 0.553 5.348 ( 0.000 0.000 -0.262) 0.262 5.348 ( 0.000 0.000 -0.262) 0.262 6.082 ( 0.000 -0.000 -5.019) 5.019 8.101 ( 0.000 -0.000 -1.001) 1.001 8.101 ( 0.000 0.000 -1.001) 1.001 8.669 ( 0.000 0.000 1.087) 1.087 8.669 ( 0.000 0.000 1.087) 1.087 10.415 ( -0.000 0.000 -0.303) 0.303 10.415 ( 0.000 0.000 -0.303) 0.303 10.466 ( 0.000 0.000 -1.070) 1.070 11.209 ( 0.000 -0.000 2.144) 2.144 11.375 ( 0.000 0.000 -0.143) 0.143 11.375 ( 0.000 0.000 -0.143) 0.143 12.323 ( 0.000 0.000 1.345) 1.345 13.790 ( 0.000 0.000 -1.051) 1.051 15.103 ( 0.000 -0.000 0.341) 0.341 15.103 ( 0.000 0.000 0.341) 0.341 16.715 ( 0.000 0.000 -0.228) 0.228 16.715 ( 0.000 0.000 -0.228) 0.228 17.015 ( 0.000 0.000 1.996) 1.996 17.571 ( 0.000 -0.000 -1.562) 1.562 22.417 ( 0.000 0.000 0.767) 0.767 ======================= Grid point 328 (60/80) ======================= q-point: ( 0.10 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( 5.944 -4.493 5.484) 9.252 1.220 ( 10.635 11.432 -0.627) 15.627 1.429 ( 10.178 4.992 3.050) 11.739 1.553 ( 15.900 14.011 6.722) 22.233 1.894 ( 1.882 1.061 2.931) 3.642 2.168 ( -12.423 -12.996 -1.401) 18.033 2.420 ( -2.458 -0.856 -0.711) 2.698 2.900 ( 3.571 5.321 27.540) 28.275 3.147 ( -10.007 -5.037 1.384) 11.289 3.174 ( -7.074 -4.050 0.610) 8.174 3.349 ( 1.661 -1.255 -9.803) 10.022 3.659 ( 0.462 0.013 0.227) 0.515 3.699 ( 4.077 0.307 -3.282) 5.243 3.719 ( 3.116 5.087 -0.563) 5.992 3.756 ( 0.844 -0.023 -1.463) 1.689 4.982 ( -17.174 -10.230 0.229) 19.991 5.008 ( -14.850 -8.813 -0.077) 17.268 5.615 ( 9.358 5.851 0.511) 11.049 5.631 ( 10.698 6.446 0.128) 12.491 6.055 ( -1.759 -1.152 -5.296) 5.698 8.117 ( 0.900 2.192 0.520) 2.425 8.172 ( 4.746 1.157 -2.677) 5.571 8.696 ( 2.361 2.235 1.739) 3.687 8.732 ( 5.296 1.833 0.107) 5.605 10.081 ( -19.922 -8.590 2.763) 21.870 10.346 ( -7.265 -5.767 -2.050) 9.499 10.434 ( 1.290 0.089 -0.435) 1.364 11.272 ( -5.796 -4.696 1.955) 7.711 11.470 ( 19.223 0.647 10.877) 22.097 11.710 ( 16.478 20.386 -13.354) 29.419 12.316 ( -0.477 -0.105 1.338) 1.424 13.731 ( -4.842 -2.809 -1.058) 5.697 15.128 ( 1.880 1.149 0.363) 2.233 15.161 ( 4.538 2.906 0.056) 5.389 16.300 ( -22.093 -15.195 -0.764) 26.825 16.745 ( 2.372 1.643 -0.232) 2.895 17.267 ( 9.872 7.603 1.835) 12.595 17.582 ( 0.955 0.397 -1.642) 1.941 22.332 ( -6.676 -3.766 1.973) 7.915 ======================= Grid point 329 (61/80) ======================= q-point: ( 0.20 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( 4.062 -1.078 1.201) 4.371 1.518 ( -9.479 -4.557 7.532) 12.937 1.598 ( 17.826 10.749 -0.907) 20.836 1.874 ( 9.843 6.979 7.349) 14.128 1.947 ( 3.342 0.729 2.885) 4.475 2.114 ( 12.113 1.721 -7.484) 14.342 2.359 ( -0.816 -1.992 -0.552) 2.222 2.878 ( -7.672 -0.544 5.082) 9.219 2.904 ( -8.970 -5.468 -0.470) 10.515 3.109 ( 1.368 3.095 6.793) 7.589 3.387 ( 2.455 -0.155 4.356) 5.003 3.645 ( -0.342 -0.515 1.693) 1.802 3.690 ( -2.858 -1.762 -1.329) 3.611 3.802 ( 5.436 0.596 -2.932) 6.205 3.880 ( 4.237 5.838 -1.508) 7.370 4.544 ( -18.897 -11.142 0.951) 21.958 4.648 ( -15.289 -9.315 -0.474) 17.909 5.775 ( 3.174 2.886 3.240) 5.375 5.849 ( 6.918 5.367 -0.712) 8.784 6.028 ( 0.902 -1.066 -7.653) 7.779 8.137 ( -0.377 -1.090 1.248) 1.699 8.245 ( 1.464 1.785 -1.799) 2.927 8.792 ( 5.915 2.933 0.886) 6.661 8.888 ( 8.245 4.006 -0.239) 9.169 9.743 ( -10.307 -3.233 4.304) 11.628 10.140 ( -8.414 -6.367 -3.440) 11.098 10.473 ( 2.324 0.994 -0.296) 2.544 11.033 ( -12.656 -8.238 1.003) 15.134 11.840 ( 21.028 -2.133 15.404) 26.154 12.153 ( 8.915 19.228 -16.789) 27.038 12.313 ( 0.104 0.511 1.361) 1.458 13.572 ( -8.350 -4.864 -1.102) 9.726 15.171 ( 0.955 0.757 0.488) 1.313 15.299 ( 5.353 5.161 1.004) 7.503 15.804 ( -14.383 -14.131 -4.746) 20.714 16.825 ( 3.923 2.643 -0.171) 4.733 17.441 ( 2.905 5.193 2.244) 6.359 17.606 ( 1.227 0.163 -1.704) 2.106 22.144 ( -8.609 -4.694 3.182) 10.309 ======================= Grid point 330 (62/80) ======================= q-point: ( 0.30 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( 0.881 -0.001 0.703) 1.127 1.211 ( -10.553 -10.170 -3.457) 15.058 2.003 ( 8.756 -4.464 7.168) 12.165 2.019 ( 9.868 7.777 2.902) 12.895 2.077 ( 4.308 1.420 3.691) 5.848 2.195 ( 1.685 1.730 -5.494) 6.001 2.408 ( 2.496 -0.509 0.877) 2.694 2.760 ( -1.442 4.707 0.224) 4.928 2.794 ( -1.230 -1.289 -2.933) 3.432 3.166 ( 1.389 -1.020 1.703) 2.422 3.404 ( -2.153 0.377 1.371) 2.580 3.586 ( -5.190 -2.873 -1.479) 6.114 3.685 ( 1.197 0.748 10.004) 10.103 3.905 ( 3.203 1.131 -6.530) 7.361 3.962 ( -0.464 1.801 0.685) 1.982 4.199 ( -5.866 -1.137 4.072) 7.231 4.289 ( -12.788 -9.864 -2.039) 16.278 5.792 ( -2.178 0.251 8.016) 8.310 5.978 ( 2.232 4.013 -6.065) 7.607 6.071 ( 4.223 -0.983 -7.017) 8.249 8.081 ( -2.636 -2.733 2.111) 4.344 8.268 ( 0.341 0.190 -1.151) 1.215 8.972 ( 9.447 4.866 1.720) 10.765 9.080 ( 8.352 4.302 -1.265) 9.480 9.623 ( -3.359 0.536 4.521) 5.657 9.926 ( -8.440 -5.998 -4.919) 11.463 10.530 ( 2.214 1.789 -0.235) 2.857 10.692 ( -14.305 -9.866 0.713) 17.392 12.119 ( 12.967 -4.280 13.454) 19.170 12.327 ( 2.701 0.489 0.849) 2.873 12.427 ( 2.240 14.622 -12.142) 19.138 13.355 ( -9.603 -5.546 -1.275) 11.163 15.145 ( -3.583 -1.426 0.711) 3.921 15.404 ( -0.690 5.072 6.301) 8.118 15.587 ( 3.639 -8.324 -12.458) 15.419 16.927 ( 3.978 2.922 0.076) 4.936 17.500 ( -0.659 3.566 2.047) 4.165 17.622 ( 0.487 -0.230 -1.419) 1.518 21.961 ( -6.925 -3.535 2.995) 8.332 ======================= Grid point 331 (63/80) ======================= q-point: ( 0.40 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( -6.754 -11.307 -12.118) 17.897 1.198 ( 1.595 0.036 -0.225) 1.611 1.944 ( -0.173 -8.423 5.885) 10.277 2.108 ( 0.374 1.921 4.434) 4.847 2.160 ( 0.424 -1.892 -1.884) 2.703 2.287 ( -1.243 0.161 8.771) 8.860 2.487 ( 9.940 4.206 -8.490) 13.732 2.788 ( 0.813 0.240 -2.212) 2.369 2.972 ( 11.599 10.506 1.563) 15.728 3.163 ( 2.060 -2.094 2.874) 4.110 3.332 ( -4.133 -1.047 -1.865) 4.653 3.458 ( -5.038 -2.565 -2.392) 6.139 3.532 ( -10.240 -6.073 5.099) 12.951 3.781 ( -12.825 -6.411 0.026) 14.338 4.007 ( -1.096 -0.238 0.508) 1.231 4.064 ( -1.112 2.607 -3.066) 4.175 4.394 ( 13.182 6.104 2.324) 14.711 5.727 ( -3.936 -1.281 12.914) 13.561 6.025 ( -0.332 2.897 -12.666) 12.997 6.126 ( 3.092 -1.525 -3.747) 5.092 8.021 ( -1.151 -1.741 2.699) 3.411 8.269 ( 0.367 -1.035 -1.262) 1.673 9.192 ( 9.043 4.508 3.982) 10.861 9.268 ( 7.677 4.142 -2.051) 8.961 9.579 ( -3.115 0.202 4.578) 5.541 9.730 ( -7.199 -4.624 -6.946) 11.020 10.372 ( -10.910 -6.424 0.390) 12.667 10.579 ( 1.872 0.452 -0.224) 1.939 12.200 ( 1.648 -1.757 6.106) 6.564 12.412 ( 6.729 -3.057 5.209) 9.042 12.578 ( 0.903 10.453 -7.684) 13.005 13.142 ( -7.959 -4.286 -1.813) 9.220 15.067 ( -2.484 -1.307 0.077) 2.808 15.417 ( -0.792 1.975 4.199) 4.707 15.638 ( 5.765 -3.803 -10.322) 12.419 17.013 ( 2.357 2.394 0.486) 3.395 17.509 ( -1.401 2.384 1.243) 3.032 17.620 ( -0.402 -0.068 -0.866) 0.957 21.838 ( -3.801 -1.599 2.389) 4.766 ======================= Grid point 332 (64/80) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( 4.302 -7.451 -17.091) 19.134 1.213 ( 0.214 -0.370 -0.015) 0.428 1.895 ( 3.567 -6.177 5.069) 8.751 2.101 ( 0.174 -0.302 -1.131) 1.184 2.180 ( -0.097 0.168 4.210) 4.215 2.239 ( -0.151 0.262 5.969) 5.976 2.635 ( 0.325 -0.562 -6.740) 6.771 2.798 ( 0.605 -1.047 -1.783) 2.154 3.142 ( -0.273 0.473 7.713) 7.732 3.248 ( -0.736 1.275 -3.278) 3.594 3.309 ( 0.524 -0.907 -0.914) 1.390 3.381 ( 0.171 -0.297 4.496) 4.509 3.440 ( -0.504 0.872 -2.092) 2.322 3.467 ( -0.210 0.364 -0.561) 0.701 4.000 ( -1.340 2.321 -1.161) 2.921 4.081 ( -0.244 0.423 -1.158) 1.257 4.572 ( 0.352 -0.610 0.447) 0.834 5.672 ( -0.324 0.562 15.854) 15.867 6.036 ( -1.376 2.384 -14.811) 15.064 6.145 ( 1.364 -2.362 -2.858) 3.950 8.004 ( 0.458 -0.793 2.900) 3.041 8.266 ( 0.698 -1.209 -1.378) 1.962 9.345 ( 1.076 -1.864 6.817) 7.149 9.356 ( -0.565 0.978 0.688) 1.323 9.545 ( 0.068 -0.117 -1.478) 1.484 9.611 ( -0.812 1.407 -6.561) 6.759 10.232 ( 0.135 -0.234 0.218) 0.347 10.599 ( 0.112 -0.193 -0.208) 0.305 12.200 ( 0.250 -0.434 4.195) 4.225 12.458 ( 2.649 -4.589 4.812) 7.158 12.653 ( -2.838 4.916 -4.513) 7.252 13.034 ( -0.324 0.562 -2.526) 2.608 15.039 ( 0.055 -0.096 -0.185) 0.216 15.421 ( -0.718 1.243 3.415) 3.705 15.672 ( 2.662 -4.610 -9.278) 10.696 17.048 ( -0.558 0.966 0.729) 1.333 17.508 ( -1.111 1.925 0.701) 2.330 17.614 ( -0.274 0.474 -0.528) 0.761 21.796 ( -0.279 0.483 2.120) 2.192 ======================= Grid point 339 (65/80) ======================= q-point: ( 0.10 0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( 1.299 2.249 5.398) 5.990 1.516 ( 7.921 13.720 -2.400) 16.023 1.586 ( 5.744 9.949 9.076) 14.641 1.804 ( -7.228 -12.519 9.876) 17.507 1.938 ( 1.893 3.278 3.211) 4.963 1.994 ( 11.146 19.305 -6.168) 23.130 2.353 ( -3.141 -5.441 -0.485) 6.301 2.921 ( -3.313 -5.738 5.604) 8.678 3.011 ( -4.439 -7.688 -0.611) 8.899 3.098 ( -0.425 -0.736 6.584) 6.639 3.357 ( 2.100 3.638 3.725) 5.615 3.660 ( -0.160 -0.277 -1.885) 1.912 3.710 ( -1.472 -2.550 -1.999) 3.559 3.739 ( 1.573 2.725 2.081) 3.772 3.869 ( 4.133 7.158 -4.053) 9.205 4.692 ( -10.402 -18.016 -0.132) 20.804 4.709 ( -9.709 -16.816 1.112) 19.450 5.770 ( 4.060 7.032 -0.185) 8.122 5.793 ( 4.753 8.232 0.961) 9.554 6.020 ( -1.050 -1.819 -6.514) 6.844 8.158 ( -0.785 -1.360 0.535) 1.659 8.215 ( 2.689 4.657 -1.832) 5.681 8.781 ( 2.625 4.546 0.479) 5.271 8.807 ( 3.838 6.648 1.547) 7.830 9.845 ( -6.398 -11.081 1.211) 12.853 10.193 ( -5.321 -9.216 -1.319) 10.724 10.396 ( -1.213 -2.101 0.279) 2.442 11.223 ( -3.290 -5.698 -0.403) 6.592 11.537 ( 5.497 9.521 17.103) 20.332 12.174 ( 12.122 20.997 -16.632) 29.402 12.314 ( -0.016 -0.028 0.993) 0.993 13.623 ( -4.383 -7.592 -1.053) 8.829 15.172 ( 1.538 2.664 0.373) 3.098 15.263 ( 3.829 6.631 -1.139) 7.742 15.873 ( -12.933 -22.400 1.580) 25.914 16.807 ( 2.430 4.208 -0.527) 4.888 17.436 ( 3.910 6.772 -0.988) 7.881 17.597 ( 0.592 1.025 -1.314) 1.769 22.200 ( -4.805 -8.322 2.782) 10.004 ======================= Grid point 340 (66/80) ======================= q-point: ( 0.20 0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 3.683 -0.186 2.297) 4.345 1.351 ( -14.213 -11.441 3.097) 18.507 1.785 ( 8.861 -0.596 14.160) 16.715 1.950 ( 10.343 12.738 -0.975) 16.437 2.031 ( 3.921 4.632 4.356) 7.471 2.220 ( -2.809 -0.196 -2.262) 3.612 2.339 ( 6.682 4.418 2.723) 8.461 2.782 ( -2.768 -6.070 -4.526) 8.061 2.866 ( -5.662 -0.267 -2.928) 6.380 3.111 ( 2.224 -2.258 3.869) 5.001 3.460 ( 0.742 5.777 5.300) 7.874 3.627 ( -3.641 -4.314 -1.062) 5.744 3.683 ( 1.408 4.437 4.864) 6.733 3.810 ( 4.803 0.148 -0.861) 4.882 3.995 ( 2.383 4.895 -5.071) 7.440 4.288 ( -13.166 -14.526 0.215) 19.606 4.393 ( -8.872 -11.728 1.806) 14.816 5.848 ( -1.735 3.556 3.110) 5.033 5.945 ( 5.620 2.796 1.831) 6.539 6.007 ( 1.151 -0.172 -11.277) 11.337 8.071 ( -3.319 -6.137 1.600) 7.158 8.320 ( 1.380 6.744 0.004) 6.884 8.892 ( 5.034 5.556 1.920) 7.739 8.981 ( 7.596 5.593 -0.174) 9.434 9.691 ( -4.017 -1.692 1.381) 4.572 9.994 ( -6.956 -7.948 -2.830) 10.935 10.346 ( 2.135 -10.618 0.198) 10.833 11.044 ( -14.847 6.140 0.986) 16.096 11.783 ( 15.722 -2.552 15.573) 22.276 12.313 ( 0.024 -0.453 0.763) 0.888 12.510 ( 5.586 14.096 -14.690) 21.111 13.437 ( -7.117 -7.997 -1.157) 10.768 15.206 ( -2.045 2.330 0.201) 3.106 15.408 ( 5.724 3.120 -5.458) 8.502 15.500 ( -6.680 -11.623 5.642) 14.545 16.909 ( 3.281 5.368 -0.698) 6.330 17.522 ( 1.113 2.003 -3.001) 3.776 17.619 ( 0.343 1.070 -0.609) 1.278 22.025 ( -5.756 -6.407 2.649) 9.011 ======================= Grid point 341 (67/80) ======================= q-point: ( 0.30 0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( -12.966 -8.333 0.143) 15.414 1.135 ( 3.321 -1.968 1.105) 4.016 1.791 ( 2.863 -13.774 16.440) 21.638 2.109 ( 2.322 2.484 2.752) 4.374 2.172 ( -1.063 2.725 0.711) 3.010 2.291 ( 5.553 7.686 4.277) 10.402 2.404 ( 2.325 0.772 -1.963) 3.140 2.746 ( 1.929 -2.407 -4.518) 5.471 2.884 ( 6.735 5.792 -3.811) 9.665 3.108 ( 1.076 -2.989 6.280) 7.037 3.443 ( -5.830 2.301 -0.351) 6.277 3.503 ( -4.397 -4.891 -1.439) 6.733 3.643 ( -8.965 -5.278 4.402) 11.296 3.889 ( -9.744 -9.304 -2.827) 13.766 3.918 ( 5.814 -3.313 0.008) 6.692 4.090 ( -0.594 -4.116 -6.426) 7.654 4.358 ( 6.103 15.703 5.481) 17.717 5.800 ( -5.025 0.099 7.768) 9.252 6.028 ( 3.407 -2.952 -6.690) 8.067 6.050 ( 2.114 2.653 -6.692) 7.503 7.957 ( -0.875 -7.701 2.705) 8.209 8.387 ( -3.394 10.130 1.604) 10.803 9.070 ( 8.934 3.707 3.865) 10.416 9.174 ( 7.838 5.355 -1.993) 9.700 9.630 ( -2.795 -0.492 2.547) 3.814 9.795 ( -6.665 -6.656 -5.600) 10.958 10.235 ( 0.853 -16.102 0.168) 16.125 10.883 ( -14.297 14.258 1.143) 20.224 12.002 ( 13.810 -6.456 11.350) 19.005 12.302 ( 0.785 -3.184 1.386) 3.560 12.683 ( 1.049 9.844 -10.202) 14.216 13.228 ( -7.487 -6.446 -1.672) 10.019 15.129 ( -5.438 -0.194 -0.199) 5.445 15.386 ( 2.801 -6.055 0.112) 6.672 15.546 ( 3.711 3.996 0.328) 5.463 17.019 ( 2.273 6.035 -0.854) 6.505 17.539 ( -0.060 0.331 -3.475) 3.491 17.622 ( -0.528 -0.179 -0.680) 0.880 21.883 ( -4.160 -3.735 1.842) 5.886 ======================= Grid point 342 (68/80) ======================= q-point: ( 0.40 0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( -6.948 -2.973 -1.684) 7.743 1.161 ( 2.762 -3.486 0.567) 4.484 1.709 ( 5.035 -13.671 15.349) 21.162 2.127 ( -2.959 0.882 -0.467) 3.123 2.173 ( 1.984 2.269 3.094) 4.319 2.274 ( -3.643 -1.221 5.222) 6.483 2.608 ( 8.730 5.570 -2.536) 10.662 2.738 ( -0.801 -3.199 -2.455) 4.111 3.116 ( 2.884 -1.713 7.034) 7.793 3.166 ( 14.296 6.846 -1.101) 15.889 3.345 ( -3.867 -0.120 0.290) 3.880 3.391 ( -4.241 -5.083 3.547) 7.510 3.439 ( -5.490 0.798 -5.256) 7.642 3.555 ( -11.746 -13.865 -0.618) 18.182 3.986 ( 3.377 -1.297 -4.264) 5.592 4.066 ( 0.298 -2.135 -3.037) 3.724 4.651 ( 2.061 16.795 1.885) 17.025 5.703 ( -3.652 -1.403 11.934) 12.559 6.044 ( 2.064 -3.028 -11.634) 12.197 6.094 ( 1.006 0.417 -3.834) 3.985 7.895 ( 2.536 -7.278 3.316) 8.390 8.414 ( -6.163 11.919 2.177) 13.593 9.248 ( 7.646 0.254 7.016) 10.380 9.345 ( 4.628 3.407 -2.083) 6.112 9.557 ( -2.878 -2.112 1.258) 3.785 9.646 ( -3.710 -3.558 -7.742) 9.293 10.096 ( 2.154 -12.927 0.217) 13.107 10.824 ( -10.461 15.935 0.688) 19.075 12.130 ( 6.678 -4.409 5.944) 9.968 12.280 ( 4.319 -9.324 4.184) 11.095 12.770 ( -1.193 7.500 -6.302) 9.868 13.068 ( -4.192 -2.753 -2.904) 5.796 15.065 ( -2.334 1.136 -0.032) 2.596 15.388 ( 2.590 -4.067 0.797) 4.887 15.620 ( 1.373 1.382 -0.312) 1.973 17.096 ( -0.736 5.554 -1.037) 5.697 17.538 ( -0.502 0.793 -3.034) 3.175 17.605 ( 0.192 -1.727 -1.239) 2.134 21.808 ( -1.425 -1.291 1.235) 2.285 ======================= Grid point 350 (69/80) ======================= q-point: ( 0.20 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 0.024 0.042 1.272) 1.273 1.108 ( -6.529 -11.309 4.083) 13.682 1.665 ( -5.325 -9.223 20.911) 23.467 2.099 ( 1.515 2.625 1.685) 3.468 2.206 ( 4.788 8.293 1.082) 9.637 2.271 ( 3.433 5.946 2.384) 7.268 2.393 ( -0.282 -0.488 3.229) 3.278 2.706 ( 0.525 0.909 -7.366) 7.440 2.861 ( 0.248 0.430 -5.326) 5.350 3.078 ( -0.325 -0.562 7.786) 7.813 3.512 ( -4.005 -6.936 0.037) 8.010 3.521 ( -0.302 -0.523 2.322) 2.399 3.740 ( -1.668 -2.890 1.249) 3.563 3.797 ( -1.101 -1.907 -0.022) 2.202 3.937 ( -9.121 -15.798 -3.739) 18.622 4.059 ( 0.280 0.485 -7.205) 7.227 4.393 ( 7.656 13.260 6.165) 16.506 5.883 ( -1.169 -2.025 -0.165) 2.344 5.937 ( -0.321 -0.557 6.386) 6.418 6.051 ( 1.667 2.888 -12.862) 13.287 7.927 ( -3.942 -6.828 2.770) 8.356 8.487 ( 4.865 8.426 2.877) 10.146 8.996 ( 2.957 5.123 3.671) 6.962 9.127 ( 4.748 8.223 -2.070) 9.718 9.657 ( -1.290 -2.234 1.088) 2.800 9.822 ( -4.901 -8.489 -4.296) 10.702 10.135 ( -5.458 -9.453 0.113) 10.916 11.152 ( 1.771 3.068 0.330) 3.558 11.774 ( 1.427 2.471 13.328) 13.630 12.281 ( -1.669 -2.890 1.083) 3.509 12.725 ( 4.246 7.354 -11.171) 14.032 13.263 ( -4.936 -8.549 -1.548) 9.992 15.243 ( -4.019 -6.961 -2.769) 8.502 15.255 ( 0.476 0.824 0.486) 1.069 15.543 ( 2.850 4.937 5.123) 7.664 17.034 ( 3.832 6.637 -1.116) 7.745 17.534 ( -0.106 -0.183 -5.592) 5.596 17.629 ( -0.296 -0.512 -0.641) 0.872 21.902 ( -3.073 -5.322 1.620) 6.355 ======================= Grid point 351 (70/80) ======================= q-point: ( 0.30 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( -8.923 -0.754 9.135) 12.792 1.081 ( 1.414 -3.091 0.732) 3.477 1.487 ( 0.969 -15.111 20.587) 25.556 2.156 ( 1.737 2.330 0.927) 3.050 2.226 ( -4.723 2.145 1.583) 5.423 2.323 ( -3.587 -1.671 4.228) 5.791 2.443 ( 9.516 -0.944 2.721) 9.942 2.795 ( -0.400 8.512 -4.706) 9.735 2.957 ( 10.128 2.126 -3.893) 11.056 3.090 ( 2.048 1.011 9.307) 9.583 3.354 ( -4.248 -8.105 1.471) 9.269 3.429 ( -5.552 -6.915 4.178) 9.803 3.549 ( -8.391 -10.878 -1.981) 13.880 3.641 ( -7.450 -0.004 -3.623) 8.284 3.880 ( 5.486 -1.918 -5.696) 8.137 4.042 ( -0.797 -2.940 -5.603) 6.378 4.765 ( 8.869 22.096 3.356) 24.045 5.767 ( -6.340 -4.445 3.534) 8.511 5.944 ( 2.805 -4.309 4.285) 6.694 6.099 ( 0.818 1.909 -13.436) 13.596 7.819 ( -1.087 -5.160 4.098) 6.679 8.628 ( -1.588 12.470 4.782) 13.449 9.110 ( 6.504 0.224 6.203) 8.990 9.297 ( 5.545 6.311 -3.718) 9.187 9.584 ( -3.205 -3.914 2.125) 5.487 9.667 ( -3.994 -5.707 -7.541) 10.266 9.971 ( -1.709 -9.666 0.105) 9.816 11.170 ( -8.166 13.202 0.855) 15.547 11.883 ( 11.090 -4.412 8.290) 14.532 12.191 ( -2.452 -7.632 2.215) 8.317 12.835 ( 1.375 5.474 -7.373) 9.286 13.106 ( -4.343 -5.354 -2.537) 7.346 15.135 ( -3.803 0.822 -0.359) 3.907 15.285 ( 3.279 -3.741 0.130) 4.977 15.624 ( 1.437 3.136 4.585) 5.738 17.163 ( 1.792 7.700 -1.537) 8.054 17.530 ( 0.633 -1.031 -5.686) 5.814 17.596 ( -1.510 -2.395 -1.713) 3.309 21.817 ( -1.815 -2.599 0.693) 3.245 ======================= Grid point 352 (71/80) ======================= q-point: ( 0.40 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( -4.512 7.816 12.347) 15.294 1.076 ( 2.337 -4.047 0.658) 4.720 1.418 ( 8.175 -14.160 20.175) 25.968 2.174 ( -1.984 3.436 -0.487) 3.998 2.207 ( -0.241 0.418 2.211) 2.263 2.262 ( -0.553 0.958 4.442) 4.577 2.539 ( 4.851 -8.402 2.618) 10.049 2.833 ( -5.069 8.780 -2.423) 10.424 3.090 ( 0.491 -0.851 6.775) 6.846 3.229 ( 1.614 -2.796 3.210) 4.552 3.234 ( 4.330 -7.500 -0.848) 8.702 3.291 ( 2.106 -3.648 3.047) 5.198 3.345 ( 2.504 -4.338 -2.429) 5.567 3.583 ( -5.774 10.001 -5.231) 12.677 3.953 ( 1.462 -2.533 -7.371) 7.930 3.989 ( 2.614 -4.527 -3.426) 6.250 4.999 ( -9.016 15.616 0.830) 18.051 5.654 ( 2.083 -3.608 6.140) 7.420 5.946 ( 2.865 -4.962 3.818) 6.885 6.116 ( -0.541 0.936 -13.839) 13.881 7.784 ( 1.936 -3.353 4.637) 6.041 8.678 ( -7.412 12.838 5.208) 15.712 9.186 ( 3.545 -6.139 9.192) 11.608 9.401 ( -1.135 1.965 -3.598) 4.254 9.523 ( 0.590 -1.022 -1.379) 1.815 9.580 ( 1.469 -2.544 -7.349) 7.915 9.900 ( 3.578 -6.197 0.138) 7.157 11.162 ( -9.351 16.196 0.961) 18.726 12.045 ( 6.165 -10.672 4.792) 13.223 12.045 ( 3.190 -5.531 4.155) 7.618 12.884 ( -2.168 3.755 -5.265) 6.820 13.028 ( 0.780 -1.350 -3.623) 3.944 15.109 ( -1.718 2.976 0.164) 3.441 15.294 ( 2.668 -4.622 0.142) 5.338 15.653 ( -0.791 1.369 4.578) 4.844 17.225 ( -3.793 6.569 -1.927) 7.827 17.544 ( 2.245 -3.888 -1.926) 4.886 17.549 ( -0.101 0.174 -5.575) 5.579 21.788 ( 0.379 -0.657 0.335) 0.830 ======================= Grid point 358 (72/80) ======================= q-point: (-0.10 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( -0.599 1.037 -2.807) 3.051 1.492 ( -8.921 15.452 -0.500) 17.850 1.617 ( 0.731 -1.266 15.616) 15.685 1.665 ( -8.475 14.679 0.765) 16.967 1.941 ( -2.145 3.715 3.023) 5.248 2.185 ( -5.434 9.412 -12.887) 16.858 2.355 ( 2.662 -4.610 -0.585) 5.355 2.865 ( 3.507 -6.074 12.889) 14.674 3.013 ( 5.272 -9.132 -0.708) 10.568 3.031 ( 0.972 -1.683 9.461) 9.659 3.405 ( -1.265 2.192 2.003) 3.228 3.677 ( 1.112 -1.926 0.990) 2.434 3.697 ( -0.983 1.703 -5.616) 5.950 3.777 ( -0.910 1.577 -1.464) 2.336 3.816 ( -3.343 5.791 0.486) 6.705 4.696 ( 10.486 -18.162 -0.517) 20.978 4.720 ( 9.397 -16.277 0.370) 18.799 5.761 ( -3.137 5.433 2.663) 6.815 5.765 ( -4.145 7.179 0.232) 8.293 6.040 ( -0.176 0.305 -7.275) 7.283 8.174 ( -3.002 5.200 2.053) 6.346 8.194 ( 1.055 -1.827 -2.651) 3.388 8.779 ( -3.695 6.401 0.209) 7.394 8.830 ( -3.499 6.061 -0.710) 7.034 9.786 ( 7.119 -12.330 6.526) 15.662 10.230 ( 4.859 -8.416 -4.391) 10.664 10.405 ( 1.215 -2.104 -0.519) 2.484 11.219 ( 3.128 -5.418 -0.047) 6.257 11.821 ( -8.486 14.698 7.075) 18.388 11.914 ( -9.243 16.009 -8.952) 20.539 12.307 ( 0.242 -0.419 1.723) 1.790 13.623 ( 4.358 -7.547 -1.119) 8.787 15.172 ( -1.565 2.711 0.398) 3.156 15.234 ( -2.171 3.759 1.610) 4.630 15.969 ( 9.729 -16.852 -7.952) 21.021 16.800 ( -2.300 3.985 0.092) 4.602 17.372 ( -2.320 4.018 5.289) 7.035 17.605 ( -0.853 1.478 -1.784) 2.469 22.196 ( 4.968 -8.605 3.236) 10.450 ======================= Grid point 362 (73/80) ======================= q-point: ( 0.30 0.30 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( 3.025 5.239 17.894) 18.889 1.027 ( -0.928 -1.608 0.234) 1.872 1.211 ( -6.166 -10.681 21.580) 24.856 2.198 ( 0.926 1.604 1.182) 2.197 2.228 ( -0.813 -1.408 0.176) 1.635 2.316 ( 0.411 0.712 4.192) 4.272 2.396 ( -1.058 -1.833 4.301) 4.794 2.998 ( 2.573 4.457 -1.004) 5.243 3.020 ( 4.902 8.490 -1.589) 9.932 3.124 ( 1.291 2.236 8.445) 8.831 3.193 ( -3.668 -6.354 1.748) 7.542 3.270 ( -3.965 -6.867 2.779) 8.402 3.304 ( -5.509 -9.542 -2.594) 11.319 3.743 ( 2.535 4.391 -2.424) 5.620 3.862 ( 0.840 1.456 -7.915) 8.092 3.953 ( -3.140 -5.439 -6.538) 9.066 5.193 ( 10.446 18.093 1.235) 20.929 5.590 ( -6.845 -11.855 0.195) 13.690 5.888 ( -0.678 -1.175 10.103) 10.194 6.126 ( 0.411 0.712 -15.109) 15.131 7.752 ( -0.889 -1.539 5.303) 5.593 8.861 ( 5.325 9.222 7.323) 12.924 9.070 ( -2.319 -4.016 8.364) 9.564 9.422 ( 3.250 5.630 -5.384) 8.441 9.510 ( -1.277 -2.212 -0.917) 2.714 9.556 ( -2.999 -5.195 -6.820) 9.083 9.838 ( -1.937 -3.354 0.094) 3.874 11.381 ( 3.536 6.124 0.347) 7.080 11.860 ( 1.724 2.986 5.615) 6.589 12.009 ( -5.290 -9.163 3.488) 11.140 12.924 ( 2.023 3.504 -5.145) 6.546 13.013 ( -2.162 -3.744 -3.592) 5.621 15.162 ( 0.864 1.496 0.145) 1.734 15.225 ( -1.236 -2.141 0.432) 2.510 15.668 ( 0.635 1.101 5.838) 5.975 17.317 ( 3.900 6.755 -1.874) 8.022 17.478 ( -2.489 -4.311 -2.720) 5.673 17.553 ( -0.540 -0.935 -6.250) 6.342 21.781 ( -0.523 -0.906 -0.001) 1.046 ======================= Grid point 367 (74/80) ======================= q-point: (-0.20 0.30 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( -1.370 -0.136 -2.155) 2.557 1.380 ( 9.391 -6.281 -1.495) 11.396 1.903 ( -9.912 15.227 -0.363) 18.173 1.965 ( -9.133 5.996 0.686) 10.947 2.089 ( -8.220 10.681 0.996) 13.514 2.204 ( 6.686 -4.023 -3.093) 8.394 2.406 ( -3.985 4.691 -2.749) 6.741 2.700 ( 2.799 -8.581 4.162) 9.939 2.832 ( 5.421 -3.615 -0.195) 6.518 3.125 ( -5.719 3.033 2.356) 6.889 3.429 ( 0.578 2.135 8.227) 8.519 3.611 ( 2.477 -3.969 0.413) 4.697 3.714 ( 2.484 3.777 2.637) 5.233 3.838 ( -5.002 -2.151 -3.439) 6.440 3.927 ( -3.137 4.234 0.272) 5.276 4.286 ( 13.892 -15.158 0.129) 20.562 4.414 ( 8.388 -10.251 0.700) 13.264 5.805 ( 1.018 1.212 6.060) 6.263 5.894 ( -4.721 1.026 -1.016) 4.937 6.080 ( -1.687 3.231 -9.674) 10.338 8.099 ( 3.760 -5.493 -0.663) 6.689 8.309 ( -2.878 8.004 0.976) 8.562 8.917 ( -4.234 7.562 -0.849) 8.709 8.989 ( -7.571 4.656 -1.248) 8.975 9.621 ( 2.654 -4.183 7.398) 8.904 10.032 ( 8.191 -6.539 -5.527) 11.849 10.353 ( -1.948 -10.532 -0.425) 10.719 11.056 ( 13.930 5.794 -0.341) 15.090 12.052 ( -11.093 -2.715 -3.921) 12.075 12.246 ( -7.296 13.914 3.290) 16.052 12.307 ( -1.811 0.166 2.537) 3.122 13.438 ( 7.175 -8.001 -1.239) 10.818 15.194 ( 3.155 1.331 1.451) 3.719 15.291 ( -4.381 -3.016 3.913) 6.603 15.737 ( 5.267 0.120 -15.849) 16.702 16.897 ( -3.197 4.912 0.409) 5.875 17.422 ( -2.368 -1.609 6.769) 7.350 17.629 ( -0.138 0.791 -1.225) 1.465 22.015 ( 5.755 -6.978 3.680) 9.764 ======================= Grid point 378 (75/80) ======================= q-point: (-0.30 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( 4.614 -0.725 -6.054) 7.646 1.198 ( 4.753 0.335 -9.828) 10.922 2.026 ( 2.691 -4.853 -6.070) 8.224 2.070 ( -1.795 0.669 4.942) 5.300 2.213 ( -1.072 5.597 -2.017) 6.045 2.292 ( -1.815 6.706 4.980) 8.547 2.442 ( -3.115 3.200 -6.363) 7.773 2.721 ( -7.099 -0.896 -1.006) 7.226 2.794 ( -5.917 1.746 4.004) 7.355 3.187 ( -0.165 0.601 -0.864) 1.065 3.406 ( 4.788 2.330 2.358) 5.823 3.503 ( 4.645 -4.962 -1.754) 7.020 3.642 ( 8.674 -6.226 7.049) 12.794 3.816 ( 1.861 -6.695 0.628) 6.978 3.959 ( 4.311 -14.672 0.125) 15.293 4.006 ( -2.640 0.526 -0.649) 2.769 4.394 ( -5.139 14.787 2.165) 15.804 5.767 ( 3.527 -0.554 10.275) 10.878 5.952 ( -3.167 -2.668 -4.799) 6.339 6.138 ( -1.337 2.188 -9.379) 9.723 7.987 ( 1.401 -6.314 0.042) 6.468 8.414 ( 2.977 12.323 -1.044) 12.720 9.098 ( -7.897 6.116 1.681) 10.129 9.172 ( -8.173 3.857 -2.824) 9.469 9.565 ( 0.822 -2.893 7.344) 7.936 9.822 ( 8.129 -5.930 -6.296) 11.870 10.241 ( -0.757 -15.799 -0.405) 15.822 10.898 ( 14.578 14.190 -0.348) 20.347 12.155 ( -6.217 -6.627 -0.132) 9.088 12.310 ( -4.546 -4.714 -0.375) 6.559 12.511 ( -5.035 11.464 4.004) 13.146 13.225 ( 7.751 -6.820 -1.353) 10.413 15.116 ( 4.130 -0.387 0.893) 4.243 15.336 ( -3.964 -3.113 2.612) 5.677 15.736 ( 1.295 6.655 -15.908) 17.292 16.999 ( -2.100 5.157 1.260) 5.709 17.439 ( -2.703 -3.179 6.309) 7.564 17.621 ( 0.791 -1.063 -0.475) 1.408 21.868 ( 3.943 -4.515 3.355) 6.869 ======================= Grid point 379 (76/80) ======================= q-point: (-0.20 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( 0.608 -1.054 -1.831) 2.199 1.290 ( 1.449 -2.510 -14.089) 14.384 2.006 ( 2.225 -3.855 -10.494) 11.399 2.061 ( 1.101 -1.906 2.926) 3.661 2.224 ( -6.136 10.628 -0.449) 12.281 2.345 ( -7.059 12.226 -3.465) 14.537 2.411 ( 3.030 -5.248 1.743) 6.306 2.629 ( -2.616 4.531 0.234) 5.237 2.768 ( 0.904 -1.566 3.359) 3.815 3.184 ( -0.726 1.258 -2.581) 2.962 3.489 ( -1.827 3.164 6.842) 7.757 3.506 ( 3.508 -6.076 -0.305) 7.023 3.701 ( 4.849 -8.399 4.311) 10.613 3.772 ( 1.441 -2.497 3.208) 4.313 3.921 ( 10.449 -18.098 -2.495) 21.047 3.983 ( -0.290 0.502 -0.410) 0.710 4.430 ( -7.346 12.723 3.109) 15.017 5.819 ( 0.033 -0.057 7.432) 7.432 5.886 ( 1.058 -1.833 -0.465) 2.167 6.136 ( -1.117 1.934 -11.253) 11.472 7.970 ( 3.443 -5.963 -1.050) 6.966 8.519 ( -6.368 11.030 -0.054) 12.736 9.069 ( -3.876 6.714 -4.152) 8.794 9.094 ( -3.657 6.335 1.028) 7.386 9.557 ( 1.553 -2.690 8.739) 9.275 9.873 ( 5.157 -8.932 -6.652) 12.273 10.140 ( 5.454 -9.446 -0.446) 10.917 11.157 ( -1.728 2.992 -0.099) 3.457 11.987 ( 1.110 -1.922 -5.430) 5.867 12.267 ( 1.478 -2.559 2.421) 3.820 12.527 ( -6.478 11.220 6.120) 14.328 13.261 ( 5.151 -8.922 -1.318) 10.386 15.176 ( 1.806 -3.128 2.698) 4.508 15.258 ( -0.539 0.934 0.182) 1.093 15.785 ( -1.981 3.431 -18.040) 18.470 17.015 ( -3.619 6.267 0.688) 7.270 17.388 ( 0.773 -1.339 9.263) 9.391 17.623 ( 0.865 -1.498 -0.095) 1.733 21.880 ( 3.361 -5.821 3.732) 7.688 ======================= Grid point 389 (77/80) ======================= q-point: (-0.40 0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( 9.056 7.479 -20.549) 23.669 1.183 ( -1.302 -2.049 -2.882) 3.768 1.934 ( 0.014 -4.678 -7.160) 8.552 2.121 ( -0.214 1.885 1.921) 2.700 2.191 ( 2.064 1.176 0.555) 2.440 2.266 ( 3.014 -0.131 5.229) 6.037 2.649 ( -5.513 8.266 -6.964) 12.133 2.755 ( -1.555 -2.975 -3.058) 4.541 3.063 ( -12.018 3.534 6.347) 14.043 3.221 ( -4.605 2.880 0.196) 5.434 3.347 ( 4.906 4.331 -0.024) 6.544 3.377 ( 1.747 -4.758 -1.987) 5.445 3.411 ( 6.172 -5.870 3.879) 9.359 3.538 ( 11.008 -14.716 1.168) 18.415 3.913 ( -3.628 -4.936 2.222) 6.517 4.038 ( -2.410 -2.688 -0.130) 3.612 4.668 ( -1.616 16.819 0.255) 16.898 5.684 ( 3.140 -1.573 14.580) 14.997 5.967 ( -2.660 -4.085 -7.426) 8.883 6.168 ( -0.400 0.689 -8.798) 8.834 7.929 ( -1.673 -5.537 0.210) 5.788 8.459 ( 7.092 14.346 -2.329) 16.172 9.285 ( -6.667 3.346 3.871) 8.404 9.344 ( -5.309 2.452 -1.454) 6.026 9.519 ( -0.744 -2.733 3.736) 4.688 9.630 ( 6.545 -6.011 -6.009) 10.727 10.103 ( -2.061 -12.732 -0.444) 12.905 10.833 ( 10.798 16.088 -0.149) 19.376 12.166 ( -2.189 -4.126 2.840) 5.466 12.344 ( -7.097 -10.022 -1.261) 12.345 12.670 ( -1.081 8.240 2.363) 8.640 13.052 ( 4.429 -3.762 -1.429) 5.984 15.067 ( 2.065 1.400 -0.231) 2.505 15.362 ( -2.625 -3.339 2.150) 4.760 15.776 ( 2.069 6.032 -14.637) 15.966 17.064 ( 0.450 4.158 2.451) 4.848 17.457 ( -2.328 -2.385 4.856) 5.889 17.590 ( -0.093 -2.744 0.224) 2.755 21.789 ( 1.014 -2.149 3.021) 3.843 ======================= Grid point 390 (78/80) ======================= q-point: (-0.30 0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( 0.144 -2.914 -1.229) 3.166 1.261 ( 4.402 5.998 -22.002) 23.226 1.845 ( 1.220 -10.698 -14.251) 17.862 2.122 ( -2.027 3.123 3.744) 5.280 2.269 ( 5.134 -1.951 -0.384) 5.506 2.327 ( 2.090 2.699 1.129) 3.596 2.557 ( -7.878 1.853 -8.360) 11.636 2.769 ( -1.027 8.126 -0.460) 8.204 2.874 ( -12.094 5.676 3.854) 13.905 3.191 ( -0.695 -0.132 0.235) 0.745 3.365 ( 4.063 -7.397 -0.758) 8.474 3.464 ( 7.992 -9.551 2.805) 12.766 3.512 ( 6.008 3.302 1.878) 7.109 3.552 ( 7.574 -12.801 3.739) 15.337 3.789 ( -4.152 -4.242 2.307) 6.369 3.970 ( -0.530 -3.701 1.371) 3.982 4.786 ( -8.518 21.573 1.631) 23.250 5.752 ( 6.439 -2.026 7.692) 10.234 5.863 ( -3.226 -5.377 1.477) 6.442 6.159 ( -0.568 0.058 -12.001) 12.014 7.878 ( 1.100 -3.831 -1.359) 4.211 8.708 ( 1.276 15.479 -2.884) 15.796 9.211 ( -6.055 4.660 0.243) 7.644 9.238 ( -6.906 2.663 -2.599) 7.844 9.494 ( 1.772 -4.031 8.437) 9.517 9.680 ( 6.475 -7.943 -5.889) 11.820 9.978 ( 1.607 -9.706 -0.584) 9.855 11.177 ( 7.700 12.585 0.163) 14.755 11.998 ( -7.352 -6.888 -2.026) 10.276 12.194 ( 1.072 -7.027 1.820) 7.338 12.713 ( -3.589 8.178 3.566) 9.617 13.090 ( 4.982 -6.222 -1.038) 8.038 15.128 ( 2.402 1.428 0.244) 2.805 15.280 ( -2.396 -2.482 0.412) 3.474 15.848 ( -0.242 4.237 -17.509) 18.016 17.131 ( -0.742 7.451 1.781) 7.697 17.382 ( -2.480 -2.259 9.192) 9.785 17.569 ( 1.762 -4.055 0.814) 4.496 21.787 ( 1.805 -3.186 3.590) 5.128 ======================= Grid point 399 (79/80) ======================= q-point: (-0.40 0.60 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( -1.394 -2.415 -1.630) 3.230 1.251 ( 5.639 9.767 -23.626) 26.180 1.781 ( -5.403 -9.359 -15.325) 18.752 2.171 ( 1.154 1.998 1.428) 2.714 2.194 ( -0.008 -0.013 3.583) 3.583 2.312 ( 2.678 4.638 -2.984) 6.131 2.637 ( -3.520 -6.096 -6.668) 9.696 2.847 ( 4.763 8.250 -3.606) 10.186 3.097 ( -0.517 -0.895 5.282) 5.382 3.217 ( -4.234 -7.333 0.688) 8.495 3.272 ( -0.919 -1.591 0.845) 2.023 3.293 ( -2.568 -4.447 3.858) 6.423 3.321 ( -2.504 -4.337 -0.677) 5.053 3.501 ( 5.637 9.764 2.041) 11.458 3.821 ( -2.411 -4.177 4.866) 6.851 3.947 ( -3.347 -5.796 0.923) 6.756 5.014 ( 8.959 15.517 -0.686) 17.931 5.649 ( -1.386 -2.401 9.075) 9.489 5.867 ( -2.870 -4.971 2.428) 6.233 6.163 ( -0.436 -0.755 -12.145) 12.176 7.850 ( -1.226 -2.124 -1.515) 2.883 8.775 ( 8.967 15.532 -4.317) 18.447 9.320 ( -0.034 -0.058 4.178) 4.179 9.350 ( -1.440 -2.494 -3.595) 4.606 9.450 ( -3.256 -5.639 2.151) 6.858 9.527 ( -0.680 -1.178 -1.755) 2.220 9.908 ( -3.605 -6.245 -0.624) 7.238 11.169 ( 9.151 15.850 0.259) 18.304 12.071 ( -2.953 -5.114 1.903) 6.204 12.109 ( -6.542 -11.332 -0.962) 13.120 12.803 ( 2.603 4.508 2.102) 5.614 12.995 ( -1.081 -1.873 -0.591) 2.242 15.115 ( 1.776 3.077 -0.455) 3.582 15.289 ( -2.126 -3.682 0.496) 4.280 15.873 ( 1.881 3.258 -17.207) 17.614 17.176 ( 3.724 6.450 3.550) 8.250 17.412 ( -1.329 -2.301 7.753) 8.196 17.513 ( -2.491 -4.314 1.046) 5.090 21.755 ( -0.678 -1.174 3.517) 3.769 ======================= Grid point 401 (80/80) ======================= q-point: (-0.30 0.60 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( 1.023 -1.772 -0.281) 2.066 1.405 ( -4.068 7.047 -23.169) 24.556 1.635 ( 5.066 -8.775 -19.049) 21.576 2.176 ( -1.083 1.876 3.079) 3.765 2.211 ( 1.319 -2.285 2.542) 3.664 2.408 ( -2.185 3.784 -6.377) 7.730 2.527 ( 1.473 -2.552 -8.442) 8.941 2.968 ( -4.557 7.893 2.790) 9.531 3.021 ( -5.071 8.783 -2.032) 10.344 3.191 ( 4.794 -8.303 2.000) 9.794 3.192 ( -0.215 0.373 2.662) 2.696 3.280 ( 5.299 -9.177 -0.627) 10.616 3.281 ( 4.006 -6.939 2.706) 8.457 3.673 ( -3.483 6.032 3.664) 7.870 3.731 ( 0.072 -0.124 4.583) 4.586 3.865 ( 3.577 -6.195 2.101) 7.456 5.207 ( -10.349 17.925 0.008) 20.698 5.601 ( 6.752 -11.694 -0.793) 13.527 5.809 ( 0.252 -0.436 12.724) 12.734 6.153 ( 0.197 -0.342 -13.273) 13.278 7.832 ( 0.565 -0.978 -2.134) 2.414 9.002 ( -6.729 11.655 -6.114) 14.781 9.240 ( 1.054 -1.825 -8.796) 9.045 9.311 ( -2.212 3.832 5.176) 6.809 9.405 ( 2.557 -4.429 8.338) 9.782 9.528 ( 3.043 -5.271 -2.539) 6.595 9.845 ( 1.923 -3.331 -0.590) 3.892 11.378 ( -3.377 5.849 0.722) 6.792 11.928 ( -0.476 0.825 -0.603) 1.127 12.034 ( 4.453 -7.712 1.223) 8.989 12.850 ( -3.096 5.363 1.595) 6.395 12.975 ( 2.839 -4.917 -0.153) 5.679 15.166 ( -1.147 1.987 -0.312) 2.315 15.232 ( 1.201 -2.081 -0.256) 2.416 15.906 ( -0.829 1.437 -18.063) 18.139 17.284 ( -3.758 6.510 1.293) 7.627 17.355 ( -0.127 0.221 10.818) 10.821 17.461 ( 3.598 -6.232 1.922) 7.448 21.743 ( 0.648 -1.122 3.705) 3.925 =================== 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 3/27300 10.0 35.880 35.880 19.903 0.000 0.000 -0.000 3/27300 20.0 6.826 6.826 5.017 0.000 0.000 -0.000 3/27300 30.0 3.572 3.572 2.840 0.000 0.000 -0.000 3/27300 40.0 2.614 2.614 2.066 0.000 0.000 -0.000 3/27300 50.0 2.203 2.203 1.668 0.000 0.000 -0.000 3/27300 60.0 1.966 1.966 1.418 0.000 0.000 -0.000 3/27300 70.0 1.796 1.796 1.243 0.000 0.000 -0.000 3/27300 80.0 1.660 1.660 1.115 0.000 0.000 -0.000 3/27300 90.0 1.546 1.546 1.016 0.000 0.000 -0.000 3/27300 100.0 1.448 1.448 0.938 0.000 0.000 -0.000 3/27300 110.0 1.361 1.361 0.874 0.000 0.000 -0.000 3/27300 120.0 1.284 1.284 0.822 0.000 0.000 -0.000 3/27300 130.0 1.216 1.216 0.779 0.000 0.000 -0.000 3/27300 140.0 1.154 1.154 0.741 0.000 0.000 -0.000 3/27300 150.0 1.098 1.098 0.708 0.000 -0.000 -0.000 3/27300 160.0 1.047 1.047 0.680 0.000 -0.000 -0.000 3/27300 170.0 1.001 1.001 0.654 0.000 -0.000 -0.000 3/27300 180.0 0.958 0.958 0.630 0.000 -0.000 -0.000 3/27300 190.0 0.919 0.919 0.609 0.000 -0.000 -0.000 3/27300 200.0 0.882 0.882 0.589 0.000 -0.000 -0.000 3/27300 210.0 0.849 0.849 0.570 0.000 -0.000 -0.000 3/27300 220.0 0.817 0.817 0.553 0.000 -0.000 -0.000 3/27300 230.0 0.788 0.788 0.537 0.000 -0.000 -0.000 3/27300 240.0 0.761 0.761 0.521 0.000 -0.000 -0.000 3/27300 250.0 0.736 0.736 0.507 0.000 -0.000 -0.000 3/27300 260.0 0.712 0.712 0.493 0.000 -0.000 -0.000 3/27300 270.0 0.689 0.689 0.480 0.000 -0.000 -0.000 3/27300 280.0 0.668 0.668 0.467 0.000 -0.000 -0.000 3/27300 290.0 0.648 0.648 0.455 0.000 -0.000 -0.000 3/27300 300.0 0.629 0.629 0.444 0.000 -0.000 -0.000 3/27300 310.0 0.611 0.611 0.433 0.000 -0.000 -0.000 3/27300 320.0 0.595 0.595 0.423 0.000 -0.000 -0.000 3/27300 330.0 0.579 0.579 0.413 0.000 -0.000 -0.000 3/27300 340.0 0.563 0.563 0.404 0.000 -0.000 -0.000 3/27300 350.0 0.549 0.549 0.394 0.000 -0.000 -0.000 3/27300 360.0 0.535 0.535 0.386 0.000 -0.000 -0.000 3/27300 370.0 0.522 0.522 0.377 0.000 -0.000 -0.000 3/27300 380.0 0.510 0.510 0.369 0.000 -0.000 -0.000 3/27300 390.0 0.498 0.498 0.361 0.000 -0.000 -0.000 3/27300 400.0 0.486 0.486 0.354 0.000 -0.000 -0.000 3/27300 410.0 0.475 0.475 0.347 0.000 -0.000 -0.000 3/27300 420.0 0.465 0.465 0.340 0.000 -0.000 -0.000 3/27300 430.0 0.455 0.455 0.333 0.000 -0.000 -0.000 3/27300 440.0 0.445 0.445 0.327 0.000 -0.000 -0.000 3/27300 450.0 0.436 0.436 0.320 0.000 -0.000 -0.000 3/27300 460.0 0.427 0.427 0.314 0.000 -0.000 -0.000 3/27300 470.0 0.419 0.419 0.309 0.000 -0.000 -0.000 3/27300 480.0 0.411 0.411 0.303 0.000 -0.000 -0.000 3/27300 490.0 0.403 0.403 0.298 0.000 -0.000 -0.000 3/27300 500.0 0.395 0.395 0.292 0.000 -0.000 -0.000 3/27300 510.0 0.388 0.388 0.287 0.000 -0.000 -0.000 3/27300 520.0 0.381 0.381 0.283 0.000 -0.000 -0.000 3/27300 530.0 0.374 0.374 0.278 0.000 -0.000 -0.000 3/27300 540.0 0.367 0.367 0.273 0.000 -0.000 -0.000 3/27300 550.0 0.361 0.361 0.269 0.000 -0.000 -0.000 3/27300 560.0 0.355 0.355 0.264 0.000 -0.000 -0.000 3/27300 570.0 0.349 0.349 0.260 0.000 -0.000 -0.000 3/27300 580.0 0.343 0.343 0.256 0.000 0.000 -0.000 3/27300 590.0 0.338 0.338 0.252 0.000 0.000 -0.000 3/27300 600.0 0.332 0.332 0.248 0.000 0.000 -0.000 3/27300 610.0 0.327 0.327 0.245 0.000 0.000 -0.000 3/27300 620.0 0.322 0.322 0.241 0.000 0.000 -0.000 3/27300 630.0 0.317 0.317 0.238 0.000 0.000 -0.000 3/27300 640.0 0.312 0.312 0.234 0.000 0.000 -0.000 3/27300 650.0 0.308 0.308 0.231 0.000 0.000 -0.000 3/27300 660.0 0.303 0.303 0.228 0.000 0.000 -0.000 3/27300 670.0 0.299 0.299 0.224 0.000 0.000 -0.000 3/27300 680.0 0.295 0.295 0.221 0.000 0.000 -0.000 3/27300 690.0 0.290 0.290 0.218 0.000 0.000 -0.000 3/27300 700.0 0.286 0.286 0.215 0.000 0.000 -0.000 3/27300 710.0 0.283 0.283 0.213 0.000 0.000 -0.000 3/27300 720.0 0.279 0.279 0.210 0.000 0.000 -0.000 3/27300 730.0 0.275 0.275 0.207 0.000 0.000 -0.000 3/27300 740.0 0.271 0.271 0.205 0.000 0.000 -0.000 3/27300 750.0 0.268 0.268 0.202 0.000 0.000 -0.000 3/27300 760.0 0.264 0.264 0.199 0.000 0.000 -0.000 3/27300 770.0 0.261 0.261 0.197 0.000 0.000 -0.000 3/27300 780.0 0.258 0.258 0.195 0.000 0.000 -0.000 3/27300 790.0 0.255 0.255 0.192 0.000 0.000 -0.000 3/27300 800.0 0.252 0.252 0.190 0.000 0.000 -0.000 3/27300 810.0 0.249 0.249 0.188 0.000 0.000 -0.000 3/27300 820.0 0.246 0.246 0.186 0.000 0.000 -0.000 3/27300 830.0 0.243 0.243 0.184 0.000 0.000 -0.000 3/27300 840.0 0.240 0.240 0.181 0.000 0.000 -0.000 3/27300 850.0 0.237 0.237 0.179 0.000 0.000 -0.000 3/27300 860.0 0.234 0.234 0.177 0.000 0.000 -0.000 3/27300 870.0 0.232 0.232 0.175 0.000 0.000 -0.000 3/27300 880.0 0.229 0.229 0.174 0.000 0.000 -0.000 3/27300 890.0 0.227 0.227 0.172 0.000 0.000 -0.000 3/27300 900.0 0.224 0.224 0.170 0.000 0.000 -0.000 3/27300 910.0 0.222 0.222 0.168 0.000 0.000 -0.000 3/27300 920.0 0.219 0.219 0.166 0.000 0.000 -0.000 3/27300 930.0 0.217 0.217 0.165 0.000 0.000 -0.000 3/27300 940.0 0.215 0.215 0.163 0.000 0.000 -0.000 3/27300 950.0 0.213 0.213 0.161 0.000 0.000 -0.000 3/27300 960.0 0.210 0.210 0.160 0.000 0.000 -0.000 3/27300 970.0 0.208 0.208 0.158 0.000 0.000 -0.000 3/27300 980.0 0.206 0.206 0.157 0.000 0.000 -0.000 3/27300 990.0 0.204 0.204 0.155 0.000 0.000 -0.000 3/27300 1000.0 0.202 0.202 0.154 0.000 0.000 -0.000 3/27300 Thermal conductivity related properties were written into "kappa-m10107.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:27:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|