----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:03:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fmmm (69) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.804697300000001 7.297192265000000 b 4.472604740000000 0.000000000000000 7.297192265000000 c 4.472604740000000 4.804697300000001 0.000000000000000 Atomic positions (fractional): *1 P 0.14877111541985 0.14877111541985 0.85122888458015 30.974 2 P 0.85122888458015 0.85122888458015 0.14877111541985 30.974 *3 P 0.28239435995803 0.86545796299983 0.71760564004197 30.974 4 P 0.13454203700017 0.71760564004197 0.86545796299983 30.974 5 P 0.71760564004197 0.13454203700017 0.28239435995803 30.974 6 P 0.86545796299983 0.28239435995803 0.13454203700017 30.974 *7 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 8 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 *9 Rb 0.72252453525927 0.27747546474073 0.72252453525927 85.468 10 Rb 0.27747546474073 0.72252453525927 0.27747546474072 85.468 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.945209480000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.609394600000002 0.000000000000000 c 0.000000000000000 0.000000000000000 14.594384529999999 Atomic positions (fractional): *1 P 0.00000000000000 0.00000000000000 0.14877111541985 30.974 > 1 2 P 0.50000000000000 0.00000000000000 0.35122888458015 30.974 > 2 *3 P 0.79153180152090 0.00000000000000 0.07392616147893 30.974 > 3 4 P 0.29153180152090 0.00000000000000 0.42607383852107 30.974 > 4 5 P 0.70846819847910 0.00000000000000 0.42607383852107 30.974 > 5 6 P 0.20846819847910 0.00000000000000 0.07392616147893 30.974 > 6 7 P 0.00000000000000 0.50000000000000 0.64877111541985 30.974 > 1 8 P 0.50000000000000 0.50000000000000 0.85122888458015 30.974 > 2 9 P 0.79153180152090 0.50000000000000 0.57392616147893 30.974 > 3 10 P 0.29153180152090 0.50000000000000 0.92607383852107 30.974 > 4 11 P 0.70846819847910 0.50000000000000 0.92607383852107 30.974 > 5 12 P 0.20846819847910 0.50000000000000 0.57392616147893 30.974 > 6 13 P 0.50000000000000 0.00000000000000 0.64877111541985 30.974 > 1 14 P 0.00000000000000 0.00000000000000 0.85122888458015 30.974 > 2 15 P 0.29153180152090 0.00000000000000 0.57392616147893 30.974 > 3 16 P 0.79153180152090 0.00000000000000 0.92607383852107 30.974 > 4 17 P 0.20846819847910 0.00000000000000 0.92607383852107 30.974 > 5 18 P 0.70846819847910 0.00000000000000 0.57392616147893 30.974 > 6 19 P 0.50000000000000 0.50000000000000 0.14877111541985 30.974 > 1 20 P 0.00000000000000 0.50000000000000 0.35122888458015 30.974 > 2 21 P 0.29153180152090 0.50000000000000 0.07392616147893 30.974 > 3 22 P 0.79153180152090 0.50000000000000 0.42607383852107 30.974 > 4 23 P 0.20846819847910 0.50000000000000 0.42607383852107 30.974 > 5 24 P 0.70846819847910 0.50000000000000 0.07392616147893 30.974 > 6 *25 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 7 26 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 8 *27 Rb 0.50000000000000 0.22252453525927 0.00000000000000 85.468 > 9 28 Rb 0.50000000000000 0.77747546474073 0.00000000000000 85.468 > 10 29 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 7 30 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 8 31 Rb 0.50000000000000 0.72252453525927 0.50000000000000 85.468 > 9 32 Rb 0.50000000000000 0.27747546474072 0.50000000000000 85.468 > 10 33 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 7 34 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 8 35 Rb 0.00000000000000 0.22252453525927 0.50000000000000 85.468 > 9 36 Rb 0.00000000000000 0.77747546474073 0.50000000000000 85.468 > 10 37 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 7 38 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 8 39 Rb 0.00000000000000 0.72252453525927 0.00000000000000 85.468 > 9 40 Rb 0.00000000000000 0.27747546474072 0.00000000000000 85.468 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.890418960000002 0.000000000000000 0.000000000000000 b 0.000000000000000 9.609394600000002 0.000000000000000 c 0.000000000000000 0.000000000000000 14.594384529999999 Atomic positions (fractional): *1 P 0.00000000000000 0.00000000000000 0.14877111541985 30.974 > 1 2 P 0.50000000000000 0.00000000000000 0.14877111541985 30.974 > 1 3 P 0.25000000000000 0.00000000000000 0.35122888458015 30.974 > 2 4 P 0.75000000000000 0.00000000000000 0.35122888458015 30.974 > 2 *5 P 0.39576590076045 0.00000000000000 0.07392616147893 30.974 > 3 6 P 0.89576590076045 0.00000000000000 0.07392616147893 30.974 > 3 7 P 0.14576590076045 0.00000000000000 0.42607383852107 30.974 > 4 8 P 0.64576590076045 0.00000000000000 0.42607383852107 30.974 > 4 9 P 0.35423409923955 0.00000000000000 0.42607383852107 30.974 > 5 10 P 0.85423409923955 0.00000000000000 0.42607383852107 30.974 > 5 11 P 0.10423409923955 0.00000000000000 0.07392616147893 30.974 > 6 12 P 0.60423409923955 0.00000000000000 0.07392616147893 30.974 > 6 13 P 0.00000000000000 0.50000000000000 0.64877111541985 30.974 > 1 14 P 0.50000000000000 0.50000000000000 0.64877111541985 30.974 > 1 15 P 0.25000000000000 0.50000000000000 0.85122888458015 30.974 > 2 16 P 0.75000000000000 0.50000000000000 0.85122888458015 30.974 > 2 17 P 0.39576590076045 0.50000000000000 0.57392616147893 30.974 > 3 18 P 0.89576590076045 0.50000000000000 0.57392616147893 30.974 > 3 19 P 0.14576590076045 0.50000000000000 0.92607383852107 30.974 > 4 20 P 0.64576590076045 0.50000000000000 0.92607383852107 30.974 > 4 21 P 0.35423409923955 0.50000000000000 0.92607383852107 30.974 > 5 22 P 0.85423409923955 0.50000000000000 0.92607383852107 30.974 > 5 23 P 0.10423409923955 0.50000000000000 0.57392616147893 30.974 > 6 24 P 0.60423409923955 0.50000000000000 0.57392616147893 30.974 > 6 25 P 0.25000000000000 0.00000000000000 0.64877111541985 30.974 > 1 26 P 0.75000000000000 0.00000000000000 0.64877111541985 30.974 > 1 27 P 0.00000000000000 0.00000000000000 0.85122888458015 30.974 > 2 28 P 0.50000000000000 0.00000000000000 0.85122888458015 30.974 > 2 29 P 0.14576590076045 0.00000000000000 0.57392616147893 30.974 > 3 30 P 0.64576590076045 0.00000000000000 0.57392616147893 30.974 > 3 31 P 0.39576590076045 0.00000000000000 0.92607383852107 30.974 > 4 32 P 0.89576590076045 0.00000000000000 0.92607383852107 30.974 > 4 33 P 0.10423409923955 0.00000000000000 0.92607383852107 30.974 > 5 34 P 0.60423409923955 0.00000000000000 0.92607383852107 30.974 > 5 35 P 0.35423409923955 0.00000000000000 0.57392616147893 30.974 > 6 36 P 0.85423409923955 0.00000000000000 0.57392616147893 30.974 > 6 37 P 0.25000000000000 0.50000000000000 0.14877111541985 30.974 > 1 38 P 0.75000000000000 0.50000000000000 0.14877111541985 30.974 > 1 39 P 0.00000000000000 0.50000000000000 0.35122888458015 30.974 > 2 40 P 0.50000000000000 0.50000000000000 0.35122888458015 30.974 > 2 41 P 0.14576590076045 0.50000000000000 0.07392616147893 30.974 > 3 42 P 0.64576590076045 0.50000000000000 0.07392616147893 30.974 > 3 43 P 0.39576590076045 0.50000000000000 0.42607383852107 30.974 > 4 44 P 0.89576590076045 0.50000000000000 0.42607383852107 30.974 > 4 45 P 0.10423409923955 0.50000000000000 0.42607383852107 30.974 > 5 46 P 0.60423409923955 0.50000000000000 0.42607383852107 30.974 > 5 47 P 0.35423409923955 0.50000000000000 0.07392616147893 30.974 > 6 48 P 0.85423409923955 0.50000000000000 0.07392616147893 30.974 > 6 *49 Rb 0.37500000000000 0.75000000000000 0.25000000000000 85.468 > 7 50 Rb 0.87500000000000 0.75000000000000 0.25000000000000 85.468 > 7 51 Rb 0.37500000000000 0.25000000000000 0.25000000000000 85.468 > 8 52 Rb 0.87500000000000 0.25000000000000 0.25000000000000 85.468 > 8 *53 Rb 0.25000000000000 0.22252453525927 0.00000000000000 85.468 > 9 54 Rb 0.75000000000000 0.22252453525927 0.00000000000000 85.468 > 9 55 Rb 0.25000000000000 0.77747546474073 0.00000000000000 85.468 > 10 56 Rb 0.75000000000000 0.77747546474073 0.00000000000000 85.468 > 10 57 Rb 0.37500000000000 0.25000000000000 0.75000000000000 85.468 > 7 58 Rb 0.87500000000000 0.25000000000000 0.75000000000000 85.468 > 7 59 Rb 0.37500000000000 0.75000000000000 0.75000000000000 85.468 > 8 60 Rb 0.87500000000000 0.75000000000000 0.75000000000000 85.468 > 8 61 Rb 0.25000000000000 0.72252453525927 0.50000000000000 85.468 > 9 62 Rb 0.75000000000000 0.72252453525927 0.50000000000000 85.468 > 9 63 Rb 0.25000000000000 0.27747546474072 0.50000000000000 85.468 > 10 64 Rb 0.75000000000000 0.27747546474072 0.50000000000000 85.468 > 10 65 Rb 0.12500000000000 0.75000000000000 0.75000000000000 85.468 > 7 66 Rb 0.62500000000000 0.75000000000000 0.75000000000000 85.468 > 7 67 Rb 0.12500000000000 0.25000000000000 0.75000000000000 85.468 > 8 68 Rb 0.62500000000000 0.25000000000000 0.75000000000000 85.468 > 8 69 Rb 0.00000000000000 0.22252453525927 0.50000000000000 85.468 > 9 70 Rb 0.50000000000000 0.22252453525927 0.50000000000000 85.468 > 9 71 Rb 0.00000000000000 0.77747546474073 0.50000000000000 85.468 > 10 72 Rb 0.50000000000000 0.77747546474073 0.50000000000000 85.468 > 10 73 Rb 0.12500000000000 0.25000000000000 0.25000000000000 85.468 > 7 74 Rb 0.62500000000000 0.25000000000000 0.25000000000000 85.468 > 7 75 Rb 0.12500000000000 0.75000000000000 0.25000000000000 85.468 > 8 76 Rb 0.62500000000000 0.75000000000000 0.25000000000000 85.468 > 8 77 Rb 0.00000000000000 0.72252453525927 0.00000000000000 85.468 > 9 78 Rb 0.50000000000000 0.72252453525927 0.00000000000000 85.468 > 9 79 Rb 0.00000000000000 0.27747546474072 0.00000000000000 85.468 > 10 80 Rb 0.50000000000000 0.27747546474072 0.00000000000000 85.468 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.2823360 0.0000000 0.0000000 0.0000000 4.1446973 0.0000000 0.0000000 0.0000000 5.1621255 -------------------------- Born effective charges -------------------------- 1 P 0.1042769 0.0000000 0.0000000 0.0000000 -0.9227574 0.0000000 0.0000000 0.0000000 -1.4751648 2 P 0.1042769 0.0000000 0.0000000 0.0000000 -0.9227574 0.0000000 0.0000000 0.0000000 -1.4751648 3 P -1.1831979 0.0000000 0.7564937 0.0000000 -0.8451455 0.0000000 0.6694571 0.0000000 -0.3783116 4 P -1.1831979 0.0000000 -0.7564937 0.0000000 -0.8451455 0.0000000 -0.6694571 0.0000000 -0.3783116 5 P -1.1831979 0.0000000 0.7564937 0.0000000 -0.8451455 0.0000000 0.6694571 0.0000000 -0.3783116 6 P -1.1831979 0.0000000 -0.7564937 0.0000000 -0.8451455 0.0000000 -0.6694571 0.0000000 -0.3783116 7 Rb 1.0145539 0.0000000 0.0000000 0.0000000 1.1649568 0.0000000 0.0000000 0.0000000 1.7936775 8 Rb 1.0145539 0.0000000 0.0000000 0.0000000 1.1649568 0.0000000 0.0000000 0.0000000 1.7936775 9 Rb 1.2475650 0.0000000 0.0000000 0.0000000 1.4480917 0.0000000 0.0000000 0.0000000 0.4381105 10 Rb 1.2475650 0.0000000 0.0000000 0.0000000 1.4480917 0.0000000 0.0000000 0.0000000 0.4381105 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 5034/5034 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 570 Number of blocks in projector: 570 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 120 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 110 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 110 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 110 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (570, 556), data: False |-- (56, 56), data: True |-- (64, 64), data: True |-- (110, 106), data: True |-- (110, 106), data: True |-- (110, 106), data: True |-- (120, 118), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 160 - Time: 0.310 Solver_block: 160 / 160 - Time: 0.208 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.525 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 240/240 Permutation basis: 5034/5034 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 570 Number of blocks in projector: 570 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 120 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 110 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 110 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 110 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (570, 556), data: False |-- (56, 56), data: True |-- (64, 64), data: True |-- (110, 106), data: True |-- (110, 106), data: True |-- (110, 106), data: True |-- (120, 118), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:03:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:03:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fmmm (69) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.804697300000001 7.297192265000000 b 4.472604740000000 0.000000000000000 7.297192265000000 c 4.472604740000000 4.804697300000001 0.000000000000000 Atomic positions (fractional): 1 P 0.14877111541985 0.14877111541985 0.85122888458015 30.974 2 P 0.85122888458015 0.85122888458015 0.14877111541985 30.974 3 P 0.28239435995803 0.86545796299983 0.71760564004197 30.974 4 P 0.13454203700017 0.71760564004197 0.86545796299983 30.974 5 P 0.71760564004197 0.13454203700017 0.28239435995803 30.974 6 P 0.86545796299983 0.28239435995803 0.13454203700017 30.974 7 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 8 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 9 Rb 0.72252453525927 0.27747546474073 0.72252453525927 85.468 10 Rb 0.27747546474073 0.72252453525927 0.27747546474072 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.890418960000002 0.000000000000000 0.000000000000000 b 0.000000000000000 9.609394600000002 0.000000000000000 c 0.000000000000000 0.000000000000000 14.594384529999999 Atomic positions (fractional): 1 P 0.00000000000000 0.00000000000000 0.14877111541985 30.974 > 1 2 P 0.50000000000000 0.00000000000000 0.14877111541985 30.974 > 1 3 P 0.25000000000000 0.00000000000000 0.35122888458015 30.974 > 3 4 P 0.75000000000000 0.00000000000000 0.35122888458015 30.974 > 3 5 P 0.39576590076045 0.00000000000000 0.07392616147893 30.974 > 5 6 P 0.89576590076045 0.00000000000000 0.07392616147893 30.974 > 5 7 P 0.14576590076045 0.00000000000000 0.42607383852107 30.974 > 7 8 P 0.64576590076045 0.00000000000000 0.42607383852107 30.974 > 7 9 P 0.35423409923955 0.00000000000000 0.42607383852107 30.974 > 9 10 P 0.85423409923955 0.00000000000000 0.42607383852107 30.974 > 9 11 P 0.10423409923955 0.00000000000000 0.07392616147893 30.974 > 11 12 P 0.60423409923955 0.00000000000000 0.07392616147893 30.974 > 11 13 P 0.00000000000000 0.50000000000000 0.64877111541985 30.974 > 1 14 P 0.50000000000000 0.50000000000000 0.64877111541985 30.974 > 1 15 P 0.25000000000000 0.50000000000000 0.85122888458015 30.974 > 3 16 P 0.75000000000000 0.50000000000000 0.85122888458015 30.974 > 3 17 P 0.39576590076045 0.50000000000000 0.57392616147893 30.974 > 5 18 P 0.89576590076045 0.50000000000000 0.57392616147893 30.974 > 5 19 P 0.14576590076045 0.50000000000000 0.92607383852107 30.974 > 7 20 P 0.64576590076045 0.50000000000000 0.92607383852107 30.974 > 7 21 P 0.35423409923955 0.50000000000000 0.92607383852107 30.974 > 9 22 P 0.85423409923955 0.50000000000000 0.92607383852107 30.974 > 9 23 P 0.10423409923955 0.50000000000000 0.57392616147893 30.974 > 11 24 P 0.60423409923955 0.50000000000000 0.57392616147893 30.974 > 11 25 P 0.25000000000000 0.00000000000000 0.64877111541985 30.974 > 1 26 P 0.75000000000000 0.00000000000000 0.64877111541985 30.974 > 1 27 P 0.00000000000000 0.00000000000000 0.85122888458015 30.974 > 3 28 P 0.50000000000000 0.00000000000000 0.85122888458015 30.974 > 3 29 P 0.14576590076045 0.00000000000000 0.57392616147893 30.974 > 5 30 P 0.64576590076045 0.00000000000000 0.57392616147893 30.974 > 5 31 P 0.39576590076045 0.00000000000000 0.92607383852107 30.974 > 7 32 P 0.89576590076045 0.00000000000000 0.92607383852107 30.974 > 7 33 P 0.10423409923955 0.00000000000000 0.92607383852107 30.974 > 9 34 P 0.60423409923955 0.00000000000000 0.92607383852107 30.974 > 9 35 P 0.35423409923955 0.00000000000000 0.57392616147893 30.974 > 11 36 P 0.85423409923955 0.00000000000000 0.57392616147893 30.974 > 11 37 P 0.25000000000000 0.50000000000000 0.14877111541985 30.974 > 1 38 P 0.75000000000000 0.50000000000000 0.14877111541985 30.974 > 1 39 P 0.00000000000000 0.50000000000000 0.35122888458015 30.974 > 3 40 P 0.50000000000000 0.50000000000000 0.35122888458015 30.974 > 3 41 P 0.14576590076045 0.50000000000000 0.07392616147893 30.974 > 5 42 P 0.64576590076045 0.50000000000000 0.07392616147893 30.974 > 5 43 P 0.39576590076045 0.50000000000000 0.42607383852107 30.974 > 7 44 P 0.89576590076045 0.50000000000000 0.42607383852107 30.974 > 7 45 P 0.10423409923955 0.50000000000000 0.42607383852107 30.974 > 9 46 P 0.60423409923955 0.50000000000000 0.42607383852107 30.974 > 9 47 P 0.35423409923955 0.50000000000000 0.07392616147893 30.974 > 11 48 P 0.85423409923955 0.50000000000000 0.07392616147893 30.974 > 11 49 Rb 0.37500000000000 0.75000000000000 0.25000000000000 85.468 > 49 50 Rb 0.87500000000000 0.75000000000000 0.25000000000000 85.468 > 49 51 Rb 0.37500000000000 0.25000000000000 0.25000000000000 85.468 > 51 52 Rb 0.87500000000000 0.25000000000000 0.25000000000000 85.468 > 51 53 Rb 0.25000000000000 0.22252453525927 0.00000000000000 85.468 > 53 54 Rb 0.75000000000000 0.22252453525927 0.00000000000000 85.468 > 53 55 Rb 0.25000000000000 0.77747546474073 0.00000000000000 85.468 > 55 56 Rb 0.75000000000000 0.77747546474073 0.00000000000000 85.468 > 55 57 Rb 0.37500000000000 0.25000000000000 0.75000000000000 85.468 > 49 58 Rb 0.87500000000000 0.25000000000000 0.75000000000000 85.468 > 49 59 Rb 0.37500000000000 0.75000000000000 0.75000000000000 85.468 > 51 60 Rb 0.87500000000000 0.75000000000000 0.75000000000000 85.468 > 51 61 Rb 0.25000000000000 0.72252453525927 0.50000000000000 85.468 > 53 62 Rb 0.75000000000000 0.72252453525927 0.50000000000000 85.468 > 53 63 Rb 0.25000000000000 0.27747546474072 0.50000000000000 85.468 > 55 64 Rb 0.75000000000000 0.27747546474072 0.50000000000000 85.468 > 55 65 Rb 0.12500000000000 0.75000000000000 0.75000000000000 85.468 > 49 66 Rb 0.62500000000000 0.75000000000000 0.75000000000000 85.468 > 49 67 Rb 0.12500000000000 0.25000000000000 0.75000000000000 85.468 > 51 68 Rb 0.62500000000000 0.25000000000000 0.75000000000000 85.468 > 51 69 Rb 0.00000000000000 0.22252453525927 0.50000000000000 85.468 > 53 70 Rb 0.50000000000000 0.22252453525927 0.50000000000000 85.468 > 53 71 Rb 0.00000000000000 0.77747546474073 0.50000000000000 85.468 > 55 72 Rb 0.50000000000000 0.77747546474073 0.50000000000000 85.468 > 55 73 Rb 0.12500000000000 0.25000000000000 0.25000000000000 85.468 > 49 74 Rb 0.62500000000000 0.25000000000000 0.25000000000000 85.468 > 49 75 Rb 0.12500000000000 0.75000000000000 0.25000000000000 85.468 > 51 76 Rb 0.62500000000000 0.75000000000000 0.25000000000000 85.468 > 51 77 Rb 0.00000000000000 0.72252453525927 0.00000000000000 85.468 > 53 78 Rb 0.50000000000000 0.72252453525927 0.00000000000000 85.468 > 53 79 Rb 0.00000000000000 0.27747546474072 0.00000000000000 85.468 > 55 80 Rb 0.50000000000000 0.27747546474072 0.00000000000000 85.468 > 55 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.2823360 0.0000000 0.0000000 0.0000000 4.1446973 0.0000000 0.0000000 0.0000000 5.1621255 -------------------------- Born effective charges -------------------------- 1 P 0.1042769 0.0000000 0.0000000 0.0000000 -0.9227574 0.0000000 0.0000000 0.0000000 -1.4751648 2 P 0.1042769 0.0000000 0.0000000 0.0000000 -0.9227574 0.0000000 0.0000000 0.0000000 -1.4751648 3 P -1.1831979 0.0000000 0.7564937 0.0000000 -0.8451455 0.0000000 0.6694571 0.0000000 -0.3783116 4 P -1.1831979 0.0000000 -0.7564937 0.0000000 -0.8451455 0.0000000 -0.6694571 0.0000000 -0.3783116 5 P -1.1831979 0.0000000 0.7564937 0.0000000 -0.8451455 0.0000000 0.6694571 0.0000000 -0.3783116 6 P -1.1831979 0.0000000 -0.7564937 0.0000000 -0.8451455 0.0000000 -0.6694571 0.0000000 -0.3783116 7 Rb 1.0145539 0.0000000 0.0000000 0.0000000 1.1649568 0.0000000 0.0000000 0.0000000 1.7936775 8 Rb 1.0145539 0.0000000 0.0000000 0.0000000 1.1649568 0.0000000 0.0000000 0.0000000 1.7936775 9 Rb 1.2475650 0.0000000 0.0000000 0.0000000 1.4480917 0.0000000 0.0000000 0.0000000 0.4381105 10 Rb 1.2475650 0.0000000 0.0000000 0.0000000 1.4480917 0.0000000 0.0000000 0.0000000 0.4381105 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 53, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000007 (yyy) -0.00000007 (yyy) -0.00000007 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:03:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:03:46]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fmmm (69) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.804697300000001 7.297192265000000 b 4.472604740000000 0.000000000000000 7.297192265000000 c 4.472604740000000 4.804697300000001 0.000000000000000 Atomic positions (fractional): 1 P 0.14877111541985 0.14877111541985 0.85122888458015 30.974 2 P 0.85122888458015 0.85122888458015 0.14877111541985 30.974 3 P 0.28239435995803 0.86545796299983 0.71760564004197 30.974 4 P 0.13454203700017 0.71760564004197 0.86545796299983 30.974 5 P 0.71760564004197 0.13454203700017 0.28239435995803 30.974 6 P 0.86545796299983 0.28239435995803 0.13454203700017 30.974 7 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 8 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 9 Rb 0.72252453525927 0.27747546474073 0.72252453525927 85.468 10 Rb 0.27747546474073 0.72252453525927 0.27747546474072 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.890418960000002 0.000000000000000 0.000000000000000 b 0.000000000000000 9.609394600000002 0.000000000000000 c 0.000000000000000 0.000000000000000 14.594384529999999 Atomic positions (fractional): 1 P 0.00000000000000 0.00000000000000 0.14877111541985 30.974 > 1 2 P 0.50000000000000 0.00000000000000 0.14877111541985 30.974 > 1 3 P 0.25000000000000 0.00000000000000 0.35122888458015 30.974 > 3 4 P 0.75000000000000 0.00000000000000 0.35122888458015 30.974 > 3 5 P 0.39576590076045 0.00000000000000 0.07392616147893 30.974 > 5 6 P 0.89576590076045 0.00000000000000 0.07392616147893 30.974 > 5 7 P 0.14576590076045 0.00000000000000 0.42607383852107 30.974 > 7 8 P 0.64576590076045 0.00000000000000 0.42607383852107 30.974 > 7 9 P 0.35423409923955 0.00000000000000 0.42607383852107 30.974 > 9 10 P 0.85423409923955 0.00000000000000 0.42607383852107 30.974 > 9 11 P 0.10423409923955 0.00000000000000 0.07392616147893 30.974 > 11 12 P 0.60423409923955 0.00000000000000 0.07392616147893 30.974 > 11 13 P 0.00000000000000 0.50000000000000 0.64877111541985 30.974 > 1 14 P 0.50000000000000 0.50000000000000 0.64877111541985 30.974 > 1 15 P 0.25000000000000 0.50000000000000 0.85122888458015 30.974 > 3 16 P 0.75000000000000 0.50000000000000 0.85122888458015 30.974 > 3 17 P 0.39576590076045 0.50000000000000 0.57392616147893 30.974 > 5 18 P 0.89576590076045 0.50000000000000 0.57392616147893 30.974 > 5 19 P 0.14576590076045 0.50000000000000 0.92607383852107 30.974 > 7 20 P 0.64576590076045 0.50000000000000 0.92607383852107 30.974 > 7 21 P 0.35423409923955 0.50000000000000 0.92607383852107 30.974 > 9 22 P 0.85423409923955 0.50000000000000 0.92607383852107 30.974 > 9 23 P 0.10423409923955 0.50000000000000 0.57392616147893 30.974 > 11 24 P 0.60423409923955 0.50000000000000 0.57392616147893 30.974 > 11 25 P 0.25000000000000 0.00000000000000 0.64877111541985 30.974 > 1 26 P 0.75000000000000 0.00000000000000 0.64877111541985 30.974 > 1 27 P 0.00000000000000 0.00000000000000 0.85122888458015 30.974 > 3 28 P 0.50000000000000 0.00000000000000 0.85122888458015 30.974 > 3 29 P 0.14576590076045 0.00000000000000 0.57392616147893 30.974 > 5 30 P 0.64576590076045 0.00000000000000 0.57392616147893 30.974 > 5 31 P 0.39576590076045 0.00000000000000 0.92607383852107 30.974 > 7 32 P 0.89576590076045 0.00000000000000 0.92607383852107 30.974 > 7 33 P 0.10423409923955 0.00000000000000 0.92607383852107 30.974 > 9 34 P 0.60423409923955 0.00000000000000 0.92607383852107 30.974 > 9 35 P 0.35423409923955 0.00000000000000 0.57392616147893 30.974 > 11 36 P 0.85423409923955 0.00000000000000 0.57392616147893 30.974 > 11 37 P 0.25000000000000 0.50000000000000 0.14877111541985 30.974 > 1 38 P 0.75000000000000 0.50000000000000 0.14877111541985 30.974 > 1 39 P 0.00000000000000 0.50000000000000 0.35122888458015 30.974 > 3 40 P 0.50000000000000 0.50000000000000 0.35122888458015 30.974 > 3 41 P 0.14576590076045 0.50000000000000 0.07392616147893 30.974 > 5 42 P 0.64576590076045 0.50000000000000 0.07392616147893 30.974 > 5 43 P 0.39576590076045 0.50000000000000 0.42607383852107 30.974 > 7 44 P 0.89576590076045 0.50000000000000 0.42607383852107 30.974 > 7 45 P 0.10423409923955 0.50000000000000 0.42607383852107 30.974 > 9 46 P 0.60423409923955 0.50000000000000 0.42607383852107 30.974 > 9 47 P 0.35423409923955 0.50000000000000 0.07392616147893 30.974 > 11 48 P 0.85423409923955 0.50000000000000 0.07392616147893 30.974 > 11 49 Rb 0.37500000000000 0.75000000000000 0.25000000000000 85.468 > 49 50 Rb 0.87500000000000 0.75000000000000 0.25000000000000 85.468 > 49 51 Rb 0.37500000000000 0.25000000000000 0.25000000000000 85.468 > 51 52 Rb 0.87500000000000 0.25000000000000 0.25000000000000 85.468 > 51 53 Rb 0.25000000000000 0.22252453525927 0.00000000000000 85.468 > 53 54 Rb 0.75000000000000 0.22252453525927 0.00000000000000 85.468 > 53 55 Rb 0.25000000000000 0.77747546474073 0.00000000000000 85.468 > 55 56 Rb 0.75000000000000 0.77747546474073 0.00000000000000 85.468 > 55 57 Rb 0.37500000000000 0.25000000000000 0.75000000000000 85.468 > 49 58 Rb 0.87500000000000 0.25000000000000 0.75000000000000 85.468 > 49 59 Rb 0.37500000000000 0.75000000000000 0.75000000000000 85.468 > 51 60 Rb 0.87500000000000 0.75000000000000 0.75000000000000 85.468 > 51 61 Rb 0.25000000000000 0.72252453525927 0.50000000000000 85.468 > 53 62 Rb 0.75000000000000 0.72252453525927 0.50000000000000 85.468 > 53 63 Rb 0.25000000000000 0.27747546474072 0.50000000000000 85.468 > 55 64 Rb 0.75000000000000 0.27747546474072 0.50000000000000 85.468 > 55 65 Rb 0.12500000000000 0.75000000000000 0.75000000000000 85.468 > 49 66 Rb 0.62500000000000 0.75000000000000 0.75000000000000 85.468 > 49 67 Rb 0.12500000000000 0.25000000000000 0.75000000000000 85.468 > 51 68 Rb 0.62500000000000 0.25000000000000 0.75000000000000 85.468 > 51 69 Rb 0.00000000000000 0.22252453525927 0.50000000000000 85.468 > 53 70 Rb 0.50000000000000 0.22252453525927 0.50000000000000 85.468 > 53 71 Rb 0.00000000000000 0.77747546474073 0.50000000000000 85.468 > 55 72 Rb 0.50000000000000 0.77747546474073 0.50000000000000 85.468 > 55 73 Rb 0.12500000000000 0.25000000000000 0.25000000000000 85.468 > 49 74 Rb 0.62500000000000 0.25000000000000 0.25000000000000 85.468 > 49 75 Rb 0.12500000000000 0.75000000000000 0.25000000000000 85.468 > 51 76 Rb 0.62500000000000 0.75000000000000 0.25000000000000 85.468 > 51 77 Rb 0.00000000000000 0.72252453525927 0.00000000000000 85.468 > 53 78 Rb 0.50000000000000 0.72252453525927 0.00000000000000 85.468 > 53 79 Rb 0.00000000000000 0.27747546474072 0.00000000000000 85.468 > 55 80 Rb 0.50000000000000 0.27747546474072 0.00000000000000 85.468 > 55 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.2823360 0.0000000 0.0000000 0.0000000 4.1446973 0.0000000 0.0000000 0.0000000 5.1621255 -------------------------- Born effective charges -------------------------- 1 P 0.1042769 0.0000000 0.0000000 0.0000000 -0.9227574 0.0000000 0.0000000 0.0000000 -1.4751648 2 P 0.1042769 0.0000000 0.0000000 0.0000000 -0.9227574 0.0000000 0.0000000 0.0000000 -1.4751648 3 P -1.1831979 0.0000000 0.7564937 0.0000000 -0.8451455 0.0000000 0.6694571 0.0000000 -0.3783116 4 P -1.1831979 0.0000000 -0.7564937 0.0000000 -0.8451455 0.0000000 -0.6694571 0.0000000 -0.3783116 5 P -1.1831979 0.0000000 0.7564937 0.0000000 -0.8451455 0.0000000 0.6694571 0.0000000 -0.3783116 6 P -1.1831979 0.0000000 -0.7564937 0.0000000 -0.8451455 0.0000000 -0.6694571 0.0000000 -0.3783116 7 Rb 1.0145539 0.0000000 0.0000000 0.0000000 1.1649568 0.0000000 0.0000000 0.0000000 1.7936775 8 Rb 1.0145539 0.0000000 0.0000000 0.0000000 1.1649568 0.0000000 0.0000000 0.0000000 1.7936775 9 Rb 1.2475650 0.0000000 0.0000000 0.0000000 1.4480917 0.0000000 0.0000000 0.0000000 0.4381105 10 Rb 1.2475650 0.0000000 0.0000000 0.0000000 1.4480917 0.0000000 0.0000000 0.0000000 0.4381105 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000007 (yyy) -0.00000007 (yyy) -0.00000007 (yyy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.61, Number of G-points: 297, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/95) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 95 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 0.866 ( 0.000 0.000 0.000) 0.000 1.561 ( 0.000 0.000 0.000) 0.000 1.630 ( 0.000 0.000 0.000) 0.000 1.828 ( 0.000 0.000 0.000) 0.000 1.874 ( 0.000 0.000 0.000) 0.000 1.965 ( 0.000 0.000 0.000) 0.000 1.986 ( 0.000 0.000 0.000) 0.000 1.998 ( 0.000 0.000 0.000) 0.000 2.126 ( 0.000 0.000 0.000) 0.000 2.387 ( 0.000 0.000 0.000) 0.000 2.793 ( 0.000 0.000 0.000) 0.000 2.890 ( 0.000 0.000 0.000) 0.000 3.144 ( 0.000 0.000 0.000) 0.000 3.584 ( 0.000 0.000 0.000) 0.000 3.944 ( 0.000 0.000 0.000) 0.000 4.038 ( 0.000 0.000 0.000) 0.000 4.642 ( 0.000 0.000 0.000) 0.000 4.834 ( 0.000 0.000 0.000) 0.000 5.795 ( 0.000 0.000 0.000) 0.000 5.908 ( 0.000 0.000 0.000) 0.000 10.426 ( 0.000 0.000 0.000) 0.000 10.709 ( 0.000 0.000 0.000) 0.000 11.355 ( 0.000 0.000 0.000) 0.000 11.476 ( 0.000 0.000 0.000) 0.000 14.841 ( 0.000 0.000 0.000) 0.000 15.103 ( 0.000 0.000 0.000) 0.000 15.256 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/95) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.367 ( -9.158 8.769 13.176) 18.287 0.394 ( -13.154 11.718 5.682) 18.510 0.684 ( -20.304 23.472 7.327) 31.889 0.886 ( -1.376 1.909 -0.536) 2.413 1.562 ( 1.374 -0.017 1.952) 2.387 1.692 ( -7.672 -3.204 -3.833) 9.155 1.830 ( 0.282 -1.115 1.188) 1.654 1.893 ( 1.228 3.474 0.221) 3.691 1.952 ( -0.592 1.461 -4.928) 5.174 1.990 ( -0.512 0.240 -0.238) 0.613 2.048 ( -0.842 2.317 3.468) 4.255 2.142 ( -2.037 -0.707 1.449) 2.598 2.383 ( 1.256 -0.513 0.737) 1.544 2.748 ( 2.325 -3.302 -0.203) 4.044 2.933 ( 3.831 -3.656 9.279) 10.684 3.388 ( -15.771 -17.451 2.363) 23.640 3.598 ( -0.676 0.812 0.770) 1.307 4.005 ( 2.251 -2.372 -0.177) 3.275 4.318 ( 23.010 25.863 -12.678) 36.866 4.652 ( -0.514 0.704 0.160) 0.886 4.823 ( 0.315 -1.176 -0.052) 1.219 5.792 ( 0.080 0.070 -0.592) 0.602 5.906 ( -0.011 -0.638 0.389) 0.747 10.422 ( 0.198 -0.496 0.156) 0.556 10.699 ( 0.955 -0.034 -0.672) 1.168 11.427 ( -4.729 -0.984 -4.181) 6.389 11.521 ( 0.190 -3.746 5.029) 6.273 14.846 ( -0.429 0.118 0.203) 0.489 15.104 ( -0.118 0.127 -0.112) 0.207 15.246 ( 0.680 -0.332 -0.476) 0.894 ======================= Grid point 2 (3/95) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( -8.005 7.404 9.639) 14.554 0.760 ( -11.027 11.066 5.032) 16.413 0.927 ( -2.074 2.743 -1.755) 3.861 1.259 ( -13.305 14.833 5.329) 20.626 1.559 ( 1.943 0.573 5.391) 5.759 1.758 ( -9.857 0.124 -3.823) 10.573 1.783 ( 2.571 -2.176 -1.464) 3.673 1.942 ( -2.263 2.942 -0.167) 3.716 1.950 ( 1.920 1.092 1.029) 2.436 2.013 ( -1.369 1.770 -0.031) 2.238 2.135 ( -2.366 4.560 0.320) 5.147 2.188 ( -2.893 -0.399 2.373) 3.763 2.352 ( 2.270 -1.114 0.510) 2.580 2.672 ( 1.269 -3.211 0.119) 3.455 2.904 ( 1.280 -3.358 3.222) 4.827 3.368 ( -4.791 -9.906 -1.030) 11.052 3.634 ( -1.065 1.332 1.228) 2.101 3.922 ( 3.193 -3.606 -0.238) 4.822 4.202 ( 13.359 9.616 -7.104) 17.928 4.673 ( -0.646 0.886 0.159) 1.108 4.798 ( 0.436 -1.681 -0.012) 1.737 5.787 ( -0.029 0.165 -0.805) 0.823 5.897 ( 0.193 -0.988 0.463) 1.108 10.412 ( 0.238 -0.676 0.262) 0.763 10.674 ( 1.350 -0.044 -0.964) 1.659 11.449 ( -2.246 0.181 -1.205) 2.556 11.512 ( 0.182 -1.523 1.760) 2.334 14.858 ( -0.622 0.173 0.295) 0.710 15.106 ( -0.139 0.168 -0.193) 0.291 15.223 ( 0.965 -0.469 -0.660) 1.260 ======================= Grid point 3 (4/95) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( -2.615 2.692 5.468) 6.632 0.988 ( -4.508 4.103 -2.589) 6.622 1.062 ( -7.610 9.167 3.215) 12.340 1.394 ( 1.913 -2.633 1.522) 3.593 1.681 ( -2.770 -3.505 -1.765) 4.804 1.708 ( 1.383 4.580 6.117) 7.766 1.909 ( -7.061 3.217 0.202) 7.761 1.911 ( 1.751 -0.558 -2.228) 2.889 2.026 ( 0.367 2.475 2.822) 3.771 2.085 ( -5.307 2.576 -0.806) 5.954 2.193 ( 1.435 2.082 -2.546) 3.589 2.241 ( -2.351 0.404 1.986) 3.104 2.349 ( -1.432 2.802 2.254) 3.870 2.662 ( -2.457 1.014 0.796) 2.774 2.872 ( 0.335 -2.266 0.800) 2.426 3.230 ( 3.360 -9.922 -2.614) 10.797 3.673 ( -0.637 1.028 0.840) 1.472 3.835 ( 2.391 -2.799 -0.191) 3.686 4.104 ( 6.143 3.815 -3.433) 8.005 4.691 ( -0.351 0.539 0.056) 0.646 4.773 ( 0.278 -1.176 0.050) 1.209 5.784 ( -0.125 0.154 -0.538) 0.573 5.885 ( 0.271 -0.743 0.274) 0.837 10.404 ( 0.140 -0.458 0.213) 0.524 10.649 ( 0.955 -0.029 -0.689) 1.178 11.469 ( -0.650 0.207 0.141) 0.697 11.509 ( -0.350 -0.476 0.226) 0.632 14.870 ( -0.454 0.127 0.216) 0.518 15.108 ( -0.074 0.110 -0.166) 0.213 15.201 ( 0.683 -0.331 -0.452) 0.883 ======================= Grid point 4 (5/95) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( -0.000 0.000 0.000) 0.000 1.061 ( -0.000 0.000 -0.000) 0.000 1.219 ( 0.000 0.000 -0.000) 0.000 1.340 ( -0.000 0.000 -0.000) 0.000 1.628 ( -0.000 0.000 0.000) 0.000 1.823 ( -0.000 0.000 0.000) 0.000 1.836 ( 0.000 0.000 0.000) 0.000 2.006 ( -0.000 0.000 -0.000) 0.000 2.051 ( -0.000 0.000 0.000) 0.000 2.102 ( -0.000 0.000 0.000) 0.000 2.184 ( -0.000 0.000 0.000) 0.000 2.273 ( -0.000 0.000 0.000) 0.000 2.420 ( -0.000 0.000 0.000) 0.000 2.749 ( -0.000 0.000 0.000) 0.000 2.850 ( -0.000 -0.000 -0.000) 0.000 3.072 ( 0.000 -0.000 -0.000) 0.000 3.688 ( -0.000 0.000 0.000) 0.000 3.797 ( -0.000 0.000 0.000) 0.000 4.073 ( 0.000 0.000 0.000) 0.000 4.697 ( -0.000 0.000 0.000) 0.000 4.763 ( -0.000 0.000 0.000) 0.000 5.784 ( -0.000 0.000 0.000) 0.000 5.879 ( -0.000 0.000 0.000) 0.000 10.401 ( -0.000 0.000 0.000) 0.000 10.639 ( -0.000 0.000 -0.000) 0.000 11.475 ( -0.000 0.000 0.000) 0.000 11.510 ( -0.000 0.000 0.000) 0.000 14.876 ( -0.000 0.000 0.000) 0.000 15.109 ( -0.000 0.000 0.000) 0.000 15.191 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/95) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.271 ( -0.000 0.000 15.762) 15.762 0.288 ( -0.000 0.000 16.884) 16.884 0.535 ( -0.000 0.000 30.234) 30.234 0.854 ( 0.000 -0.000 -1.451) 1.451 1.589 ( -0.000 0.000 2.749) 2.749 1.590 ( 0.000 -0.000 -4.437) 4.437 1.854 ( 0.000 -0.000 -7.876) 7.876 1.871 ( -0.000 0.000 4.609) 4.609 1.883 ( -0.000 0.000 0.929) 0.929 1.983 ( 0.000 -0.000 -0.380) 0.380 2.067 ( -0.000 0.000 3.259) 3.259 2.149 ( -0.000 0.000 2.441) 2.441 2.409 ( -0.000 0.000 1.077) 1.077 2.794 ( -0.000 0.000 0.111) 0.111 3.151 ( -0.000 0.000 0.726) 0.726 3.591 ( -0.000 0.000 0.815) 0.815 3.603 ( 0.000 -0.000 -6.241) 6.241 3.939 ( 0.000 -0.000 -0.568) 0.568 4.035 ( 0.000 -0.000 -0.348) 0.348 4.645 ( -0.000 0.000 0.323) 0.323 4.833 ( 0.000 -0.000 -0.139) 0.139 5.796 ( -0.000 0.000 0.098) 0.098 5.902 ( 0.000 -0.000 -0.671) 0.671 10.429 ( -0.000 0.000 0.362) 0.362 10.697 ( 0.000 -0.000 -1.342) 1.342 11.351 ( 0.000 -0.000 -0.469) 0.469 11.612 ( -0.000 0.000 0.550) 0.550 14.845 ( -0.000 0.000 0.416) 0.416 15.100 ( 0.000 -0.000 -0.295) 0.295 15.247 ( 0.000 -0.000 -0.906) 0.906 ======================= Grid point 11 (7/95) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( -9.100 7.848 11.865) 16.887 0.617 ( -7.678 8.015 13.502) 17.479 0.856 ( -1.669 2.036 -0.535) 2.687 0.943 ( -11.458 12.964 18.590) 25.395 1.598 ( -5.891 -0.694 -4.684) 7.558 1.610 ( -0.724 0.409 -0.114) 0.839 1.801 ( 1.560 1.621 -4.253) 4.811 1.880 ( -1.989 -1.277 0.215) 2.373 1.957 ( 0.128 3.869 4.569) 5.988 1.982 ( -0.660 0.193 -0.545) 0.877 2.093 ( 0.188 1.391 1.336) 1.938 2.183 ( -1.546 -0.114 3.070) 3.439 2.402 ( 1.703 -1.001 1.544) 2.507 2.750 ( 2.964 -2.726 0.354) 4.042 3.058 ( 7.206 -4.428 4.326) 9.500 3.412 ( -7.203 -13.688 -1.219) 15.515 3.618 ( -0.593 1.087 1.246) 1.757 3.999 ( 2.303 -2.211 -0.511) 3.232 4.095 ( 6.366 16.995 -10.381) 20.907 4.657 ( -0.508 0.643 0.390) 0.907 4.821 ( 0.250 -1.170 -0.161) 1.208 5.785 ( 0.928 0.068 -0.173) 0.946 5.905 ( -1.026 -0.616 -0.520) 1.305 10.427 ( 0.197 -0.571 0.458) 0.758 10.678 ( 0.731 -0.040 -1.664) 1.818 11.383 ( -3.637 0.560 -1.596) 4.011 11.578 ( 2.075 -2.272 2.148) 3.752 14.853 ( -0.359 0.114 0.518) 0.641 15.099 ( -0.196 0.130 -0.376) 0.444 15.232 ( 0.606 -0.262 -1.095) 1.278 ======================= Grid point 12 (8/95) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( -5.052 5.487 5.248) 9.120 0.876 ( -5.815 7.171 10.243) 13.790 0.898 ( -3.010 2.909 0.547) 4.221 1.396 ( -7.800 6.535 10.072) 14.318 1.616 ( -3.380 -0.211 -4.705) 5.797 1.687 ( -8.170 6.124 0.586) 10.227 1.781 ( 1.514 0.659 1.650) 2.334 1.895 ( -1.901 0.241 -2.557) 3.196 1.987 ( -1.987 0.100 -0.385) 2.027 2.038 ( 1.501 2.952 3.391) 4.740 2.135 ( -0.567 4.025 -0.110) 4.066 2.235 ( -1.754 0.179 2.873) 3.371 2.368 ( 2.219 -1.009 1.541) 2.884 2.680 ( 1.504 -2.811 0.718) 3.268 2.954 ( 3.658 -4.255 2.380) 6.095 3.331 ( -2.061 -8.311 -3.623) 9.298 3.656 ( -0.542 1.622 1.091) 2.028 3.916 ( 3.375 -3.230 -0.591) 4.709 4.078 ( 5.758 7.222 -6.296) 11.178 4.678 ( -0.602 0.682 0.316) 0.963 4.796 ( 0.299 -1.689 -0.144) 1.721 5.777 ( 0.186 0.250 -0.132) 0.338 5.899 ( -0.087 -0.848 -0.381) 0.933 10.418 ( 0.359 -0.698 0.420) 0.890 10.653 ( 0.736 -0.055 -1.429) 1.608 11.428 ( -3.054 0.900 -1.140) 3.381 11.543 ( 1.704 -1.663 1.673) 2.910 14.865 ( -0.448 0.159 0.443) 0.650 15.102 ( -0.250 0.184 -0.330) 0.453 15.209 ( 0.729 -0.298 -0.907) 1.201 ======================= Grid point 13 (9/95) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( -0.898 2.217 -3.211) 4.004 1.026 ( -2.777 3.248 4.070) 5.902 1.138 ( -5.071 6.039 5.897) 9.847 1.460 ( 3.495 -4.195 5.524) 7.767 1.604 ( -3.579 -2.019 -6.081) 7.339 1.795 ( -0.809 0.457 2.780) 2.932 1.865 ( 2.492 -0.049 -1.973) 3.179 1.955 ( -5.631 4.977 4.122) 8.571 2.037 ( -3.103 2.268 -4.055) 5.587 2.066 ( 0.803 2.259 0.954) 2.580 2.184 ( 0.376 1.993 1.347) 2.435 2.276 ( -0.452 0.352 1.833) 1.921 2.386 ( -1.766 2.556 2.166) 3.787 2.680 ( -3.082 1.393 1.118) 3.562 2.884 ( 2.219 -2.335 0.789) 3.316 3.170 ( 3.845 -8.225 -4.265) 10.031 3.684 ( 0.185 1.152 0.468) 1.257 3.829 ( 2.649 -2.136 -0.561) 3.448 4.056 ( 1.202 2.688 -1.928) 3.520 4.694 ( -0.390 0.290 0.195) 0.524 4.772 ( 0.135 -1.237 -0.182) 1.257 5.782 ( -0.200 0.199 0.303) 0.414 5.884 ( 0.386 -0.417 -0.460) 0.731 10.408 ( 0.402 -0.455 0.234) 0.651 10.636 ( 0.054 -0.051 -0.748) 0.752 11.468 ( -1.622 0.748 -0.151) 1.793 11.515 ( 0.852 -1.146 0.439) 1.494 14.874 ( -0.201 0.106 0.224) 0.319 15.105 ( -0.238 0.148 -0.154) 0.320 15.193 ( 0.344 -0.095 -0.461) 0.583 ======================= Grid point 14 (10/95) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( 0.396 0.675 -3.297) 3.388 1.099 ( 1.144 0.295 2.478) 2.745 1.219 ( 2.324 -3.404 0.051) 4.122 1.380 ( 3.393 -2.838 3.929) 5.916 1.609 ( -4.731 0.729 -1.663) 5.068 1.759 ( 3.663 -2.832 -4.892) 6.736 1.861 ( -1.766 1.995 1.306) 2.967 2.015 ( 2.651 -0.492 -1.718) 3.197 2.032 ( 0.789 0.061 1.178) 1.420 2.134 ( -1.766 2.565 2.432) 3.951 2.187 ( 0.586 -0.554 0.025) 0.807 2.275 ( 1.730 -0.530 0.196) 1.820 2.419 ( 1.220 -2.850 -0.073) 3.101 2.744 ( 1.782 -3.121 -0.290) 3.606 2.857 ( 1.090 1.031 0.345) 1.540 3.065 ( -2.948 5.062 -0.625) 5.891 3.686 ( 0.846 0.008 -0.175) 0.864 3.794 ( 0.093 0.648 -0.240) 0.697 4.081 ( -3.588 -0.659 0.749) 3.724 4.699 ( -0.079 -0.229 0.141) 0.280 4.761 ( -0.129 -0.055 -0.233) 0.272 5.790 ( -0.132 0.020 0.549) 0.565 5.874 ( 0.230 0.339 -0.450) 0.608 10.401 ( 0.284 0.001 0.010) 0.284 10.638 ( -0.906 -0.027 -0.044) 0.908 11.478 ( 0.389 -0.727 0.336) 0.891 11.506 ( -0.235 0.436 -0.375) 0.621 14.876 ( 0.250 -0.020 0.000) 0.251 15.109 ( -0.161 0.038 0.025) 0.167 15.191 ( -0.340 0.237 -0.013) 0.414 ======================= Grid point 15 (11/95) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( 5.700 -3.796 -2.930) 7.448 1.014 ( 8.448 -8.566 -0.563) 12.044 1.036 ( 5.474 -5.880 0.632) 8.058 1.408 ( -2.282 1.757 2.308) 3.690 1.584 ( 6.071 -7.598 -5.647) 11.246 1.707 ( -4.580 3.091 0.394) 5.539 1.912 ( -1.082 0.631 -0.093) 1.256 1.934 ( 6.046 -2.325 0.389) 6.490 2.007 ( 1.764 -1.738 0.528) 2.532 2.081 ( 4.481 -3.107 -0.596) 5.485 2.210 ( 2.936 0.770 -0.891) 3.164 2.253 ( 0.952 -3.732 3.283) 5.061 2.307 ( 0.406 -2.380 -2.720) 3.637 2.656 ( 2.372 -0.506 -0.060) 2.426 2.857 ( 1.026 2.094 -0.741) 2.447 3.260 ( -2.733 10.903 0.950) 11.281 3.660 ( 1.304 -1.069 -0.513) 1.763 3.836 ( -2.324 3.162 0.009) 3.924 4.154 ( -10.087 -4.287 1.848) 11.115 4.691 ( 0.337 -0.754 0.038) 0.827 4.771 ( -0.409 1.212 -0.110) 1.284 5.795 ( 0.013 -0.061 0.447) 0.452 5.878 ( -0.107 0.860 -0.321) 0.924 10.401 ( 0.019 0.449 -0.079) 0.457 10.658 ( -1.593 0.007 0.259) 1.614 11.464 ( -0.012 -0.606 -0.212) 0.642 11.508 ( 1.265 0.823 0.035) 1.509 14.868 ( 0.623 -0.138 -0.087) 0.644 15.110 ( -0.017 -0.100 0.066) 0.121 15.207 ( -0.932 0.508 0.191) 1.078 ======================= Grid point 16 (12/95) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.599 ( 11.322 -9.436 -0.000) 14.738 0.715 ( 12.171 -11.925 -0.000) 17.040 0.944 ( 2.356 -2.791 -0.000) 3.653 1.215 ( 15.657 -19.509 -0.000) 25.015 1.506 ( -3.517 1.977 0.000) 4.035 1.791 ( 9.425 0.546 -0.000) 9.441 1.795 ( -2.296 1.956 0.000) 3.016 1.918 ( -1.531 -2.724 0.000) 3.125 1.971 ( 0.316 -1.004 0.000) 1.052 2.012 ( 1.224 -1.416 -0.000) 1.872 2.132 ( 3.838 -5.638 -0.000) 6.820 2.164 ( 3.582 0.964 -0.000) 3.709 2.348 ( -2.412 1.120 0.000) 2.659 2.673 ( -0.771 3.947 -0.000) 4.021 2.869 ( 0.624 2.018 -0.000) 2.113 3.375 ( 6.468 10.326 -0.000) 12.184 3.622 ( 1.177 -1.345 -0.000) 1.787 3.924 ( -3.217 3.683 0.000) 4.891 4.273 ( -17.976 -10.013 0.000) 20.577 4.672 ( 0.668 -1.001 -0.000) 1.203 4.798 ( -0.499 1.716 -0.000) 1.787 5.796 ( 0.062 0.006 -0.000) 0.063 5.891 ( -0.265 0.829 -0.000) 0.871 10.410 ( -0.226 0.642 0.000) 0.680 10.683 ( -1.613 0.036 0.000) 1.613 11.463 ( -0.544 -0.108 0.000) 0.555 11.492 ( 3.216 1.844 -0.000) 3.707 14.855 ( 0.690 -0.177 -0.000) 0.712 15.108 ( 0.101 -0.180 -0.000) 0.206 15.229 ( -1.064 0.551 0.000) 1.198 ======================= Grid point 19 (13/95) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( -0.000 0.000 15.000) 15.000 0.578 ( -0.000 0.000 16.954) 16.954 0.819 ( 0.000 -0.000 -2.350) 2.350 1.015 ( -0.000 0.000 25.154) 25.154 1.487 ( 0.000 -0.000 -7.225) 7.225 1.583 ( 0.000 -0.000 -6.779) 6.779 1.775 ( -0.000 0.000 1.711) 1.711 1.904 ( -0.000 0.000 1.400) 1.400 1.964 ( -0.000 0.000 5.582) 5.582 1.974 ( 0.000 -0.000 -0.635) 0.635 2.095 ( 0.000 -0.000 -0.024) 0.024 2.201 ( -0.000 0.000 3.366) 3.366 2.443 ( -0.000 0.000 2.989) 2.989 2.797 ( -0.000 0.000 0.154) 0.154 3.167 ( -0.000 0.000 1.056) 1.056 3.451 ( 0.000 -0.000 -11.030) 11.030 3.610 ( -0.000 0.000 1.306) 1.306 3.925 ( 0.000 -0.000 -0.944) 0.944 4.028 ( 0.000 -0.000 -0.484) 0.484 4.652 ( -0.000 0.000 0.459) 0.459 4.830 ( 0.000 -0.000 -0.205) 0.205 5.798 ( -0.000 0.000 0.169) 0.169 5.887 ( 0.000 -0.000 -0.962) 0.962 10.437 ( -0.000 0.000 0.516) 0.516 10.668 ( 0.000 -0.000 -1.941) 1.941 11.341 ( 0.000 -0.000 -0.670) 0.670 11.624 ( -0.000 0.000 0.798) 0.798 14.854 ( -0.000 0.000 0.633) 0.633 15.093 ( 0.000 -0.000 -0.460) 0.460 15.228 ( 0.000 -0.000 -1.289) 1.289 ======================= Grid point 20 (14/95) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( -6.830 4.394 13.147) 15.453 0.816 ( -2.156 2.985 0.745) 3.757 0.850 ( -5.927 5.685 10.465) 13.303 1.268 ( -5.677 6.787 15.415) 17.774 1.474 ( -6.140 -0.547 -8.051) 10.140 1.543 ( -2.384 3.498 -7.449) 8.568 1.811 ( 2.150 2.556 4.916) 5.943 1.895 ( -1.005 -3.421 1.164) 3.751 1.969 ( -0.733 -0.442 -0.859) 1.212 2.042 ( 0.130 3.567 4.217) 5.525 2.090 ( 0.527 1.665 -1.428) 2.256 2.237 ( -0.893 0.272 3.029) 3.170 2.444 ( 2.640 -1.400 3.471) 4.580 2.757 ( 2.462 -2.773 0.387) 3.729 3.102 ( 6.013 -3.506 1.175) 7.059 3.333 ( -4.471 -6.337 -7.229) 10.602 3.637 ( -0.255 1.618 1.034) 1.937 3.966 ( 2.512 5.840 -3.830) 7.422 3.998 ( 1.173 -0.625 -0.902) 1.606 4.664 ( -0.521 0.553 0.395) 0.856 4.818 ( 0.186 -1.198 -0.186) 1.227 5.787 ( 1.140 -0.009 0.417) 1.214 5.891 ( -1.221 -0.332 -1.078) 1.662 10.436 ( 0.282 -0.533 0.473) 0.766 10.648 ( 0.418 -0.057 -1.693) 1.745 11.362 ( -2.621 0.960 -0.921) 2.940 11.606 ( 1.733 -1.541 1.206) 2.614 14.862 ( -0.251 0.104 0.562) 0.624 15.092 ( -0.256 0.152 -0.423) 0.518 15.212 ( 0.459 -0.168 -1.097) 1.201 ======================= Grid point 21 (15/95) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( -0.585 2.819 -1.687) 3.337 1.002 ( -2.522 0.785 6.000) 6.556 1.056 ( -5.629 4.938 10.345) 12.770 1.471 ( -4.405 1.411 -9.715) 10.760 1.569 ( -2.381 0.977 8.841) 9.208 1.681 ( -13.952 12.172 -2.048) 18.628 1.845 ( 1.626 -0.937 3.364) 3.852 1.873 ( 0.481 0.205 0.607) 0.801 1.970 ( -1.315 -0.109 -1.146) 1.747 2.058 ( 1.614 1.938 -1.132) 2.764 2.153 ( -0.766 4.229 2.018) 4.748 2.278 ( -0.679 0.675 1.968) 2.188 2.404 ( 3.200 -0.868 2.398) 4.093 2.692 ( 1.044 -3.009 0.585) 3.239 2.986 ( 4.506 -3.853 1.372) 6.086 3.248 ( -0.871 -6.138 -5.295) 8.153 3.670 ( 0.076 1.929 0.599) 2.021 3.902 ( 3.821 -2.273 -0.897) 4.535 4.005 ( 0.592 3.729 -2.282) 4.412 4.683 ( -0.617 0.517 0.255) 0.844 4.793 ( 0.217 -1.768 -0.164) 1.789 5.783 ( 0.240 0.135 0.709) 0.760 5.886 ( -0.173 -0.411 -1.015) 1.109 10.425 ( 0.531 -0.667 0.310) 0.908 10.630 ( 0.140 -0.077 -1.029) 1.041 11.413 ( -2.991 1.479 -0.669) 3.404 11.566 ( 1.894 -1.976 0.952) 2.898 14.872 ( -0.257 0.141 0.333) 0.444 15.096 ( -0.385 0.221 -0.245) 0.507 15.195 ( 0.493 -0.136 -0.648) 0.825 ======================= Grid point 22 (16/95) ======================= q-point: ( 0.62 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( -0.185 1.797 -1.382) 2.274 1.068 ( -1.914 2.256 1.053) 3.140 1.251 ( -2.698 1.663 5.953) 6.744 1.476 ( -1.443 3.385 -5.277) 6.434 1.573 ( 1.432 -6.188 3.889) 7.448 1.792 ( -1.115 -5.418 -1.692) 5.785 1.863 ( 3.675 2.074 0.563) 4.257 1.966 ( -4.553 5.929 -2.189) 7.789 2.020 ( -1.836 3.338 1.692) 4.169 2.073 ( -1.227 2.334 0.258) 2.650 2.208 ( 0.639 1.248 0.813) 1.620 2.299 ( 0.738 0.431 0.713) 1.113 2.419 ( -1.607 1.986 1.236) 2.838 2.695 ( -3.731 1.474 0.488) 4.041 2.902 ( 3.485 -1.968 1.039) 4.135 3.099 ( 3.641 -6.860 -3.034) 8.338 3.689 ( 0.728 1.276 0.124) 1.475 3.820 ( 2.732 -1.696 -0.336) 3.234 4.037 ( -1.690 1.786 -0.384) 2.488 4.697 ( -0.457 0.147 0.118) 0.495 4.768 ( 0.094 -1.342 -0.138) 1.352 5.791 ( -0.205 0.074 0.490) 0.536 5.873 ( 0.410 -0.000 -0.518) 0.661 10.411 ( 0.600 -0.445 0.101) 0.754 10.626 ( -0.573 -0.069 -0.322) 0.661 11.466 ( -2.102 1.440 -0.088) 2.549 11.521 ( 1.432 -1.959 0.187) 2.434 14.877 ( -0.013 0.089 0.095) 0.131 15.103 ( -0.374 0.182 -0.055) 0.420 15.187 ( 0.111 0.070 -0.199) 0.238 ======================= Grid point 23 (17/95) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 0.922 0.623 -0.000) 1.113 1.121 ( 0.308 1.009 -0.000) 1.054 1.220 ( 4.740 -6.206 -0.000) 7.809 1.427 ( 5.096 -2.637 -0.000) 5.738 1.591 ( -6.519 1.870 0.000) 6.782 1.705 ( 2.830 -4.753 -0.000) 5.532 1.872 ( -0.755 1.974 0.000) 2.114 1.998 ( 1.769 0.347 -0.000) 1.803 2.044 ( 1.876 0.842 -0.000) 2.057 2.168 ( -4.036 3.277 0.000) 5.199 2.177 ( 3.493 -1.698 -0.000) 3.884 2.277 ( 2.061 -0.632 -0.000) 2.156 2.418 ( 1.820 -4.318 -0.000) 4.686 2.743 ( 2.246 -3.870 -0.000) 4.475 2.857 ( 2.265 0.631 -0.000) 2.351 3.059 ( -4.612 7.570 0.000) 8.864 3.684 ( 1.223 -0.008 -0.000) 1.223 3.791 ( 0.077 0.873 -0.000) 0.876 4.089 ( -5.026 -0.883 0.000) 5.103 4.700 ( -0.124 -0.324 0.000) 0.347 4.758 ( -0.164 -0.076 0.000) 0.181 5.796 ( -0.169 -0.035 0.000) 0.173 5.869 ( 0.311 0.540 -0.000) 0.623 10.401 ( 0.399 0.001 -0.000) 0.399 10.638 ( -1.277 -0.041 0.000) 1.278 11.482 ( 0.721 -1.500 -0.000) 1.664 11.502 ( -0.502 1.089 0.000) 1.199 14.876 ( 0.354 -0.028 -0.000) 0.355 15.109 ( -0.224 0.050 0.000) 0.229 15.191 ( -0.484 0.338 0.000) 0.590 ======================= Grid point 28 (18/95) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( -0.000 0.000 11.847) 11.847 0.779 ( 0.000 -0.000 -1.676) 1.676 0.867 ( -0.000 0.000 16.222) 16.222 1.354 ( 0.000 -0.000 -7.754) 7.754 1.366 ( -0.000 0.000 14.798) 14.798 1.396 ( 0.000 -0.000 -13.198) 13.198 1.862 ( -0.000 0.000 6.308) 6.308 1.927 ( -0.000 0.000 1.306) 1.306 1.962 ( 0.000 -0.000 -0.773) 0.773 2.042 ( -0.000 0.000 3.250) 3.250 2.069 ( 0.000 -0.000 -2.908) 2.908 2.254 ( -0.000 0.000 2.571) 2.571 2.515 ( -0.000 0.000 5.261) 5.261 2.799 ( -0.000 0.000 0.107) 0.107 3.184 ( -0.000 0.000 0.767) 0.767 3.249 ( 0.000 -0.000 -11.424) 11.424 3.632 ( -0.000 0.000 1.069) 1.069 3.909 ( 0.000 -0.000 -0.805) 0.805 4.020 ( 0.000 -0.000 -0.336) 0.336 4.659 ( -0.000 0.000 0.326) 0.326 4.826 ( 0.000 -0.000 -0.152) 0.152 5.801 ( -0.000 0.000 0.142) 0.142 5.872 ( 0.000 -0.000 -0.690) 0.690 10.445 ( -0.000 0.000 0.372) 0.372 10.637 ( 0.000 -0.000 -1.406) 1.406 11.330 ( 0.000 -0.000 -0.479) 0.479 11.637 ( -0.000 0.000 0.577) 0.577 14.865 ( -0.000 0.000 0.488) 0.488 15.086 ( 0.000 -0.000 -0.364) 0.364 15.208 ( 0.000 -0.000 -0.917) 0.917 ======================= Grid point 29 (19/95) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( -0.604 2.705 -0.981) 2.940 0.982 ( -8.845 2.764 9.419) 13.213 1.065 ( -3.055 0.592 11.686) 12.093 1.304 ( -4.785 5.974 -6.934) 10.328 1.321 ( -4.091 3.164 -9.727) 11.017 1.550 ( -3.942 5.026 5.358) 8.337 1.903 ( 2.114 1.076 4.578) 5.156 1.914 ( -0.585 -4.265 0.880) 4.394 1.953 ( -0.448 -0.340 -0.985) 1.134 2.040 ( 1.109 1.217 -2.796) 3.244 2.101 ( -0.702 4.087 1.513) 4.414 2.277 ( -0.422 0.359 1.335) 1.445 2.510 ( 4.519 -1.756 3.160) 5.787 2.762 ( 1.955 -2.898 0.167) 3.500 3.099 ( 4.182 -2.713 -1.403) 5.179 3.222 ( -4.061 -2.517 -3.724) 6.058 3.651 ( -0.013 1.582 0.506) 1.661 3.924 ( 0.994 3.177 -1.125) 3.514 3.991 ( 1.306 -1.953 -0.166) 2.355 4.669 ( -0.538 0.487 0.165) 0.744 4.816 ( 0.154 -1.233 -0.084) 1.245 5.796 ( 0.587 -0.096 0.440) 0.740 5.873 ( -0.662 -0.082 -0.696) 0.964 10.442 ( 0.357 -0.483 0.198) 0.632 10.626 ( 0.174 -0.073 -0.710) 0.735 11.351 ( -2.205 1.125 -0.332) 2.497 11.620 ( 1.420 -1.406 0.428) 2.044 14.870 ( -0.165 0.094 0.248) 0.312 15.087 ( -0.310 0.167 -0.187) 0.399 15.198 ( 0.355 -0.098 -0.458) 0.588 ======================= Grid point 30 (20/95) ======================= q-point: ( 0.62 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( -0.309 2.923 -0.000) 2.939 1.058 ( 0.176 -2.486 0.000) 2.492 1.187 ( -7.457 2.692 0.000) 7.928 1.344 ( -3.039 3.796 0.000) 4.863 1.656 ( -0.831 0.357 0.000) 0.905 1.656 ( -15.436 14.839 0.000) 21.412 1.855 ( -0.558 -5.754 0.000) 5.781 1.901 ( 3.570 1.072 -0.000) 3.728 1.957 ( -1.262 1.917 0.000) 2.295 2.041 ( 0.488 2.260 -0.000) 2.312 2.174 ( -0.807 3.880 -0.000) 3.963 2.296 ( -0.207 0.821 -0.000) 0.847 2.430 ( 4.231 -0.843 -0.000) 4.315 2.697 ( 0.748 -3.208 0.000) 3.294 2.999 ( 4.268 -3.144 -0.000) 5.301 3.192 ( -0.751 -5.392 0.000) 5.444 3.675 ( 0.360 1.991 -0.000) 2.024 3.893 ( 3.776 -1.780 -0.000) 4.174 3.988 ( -0.825 2.256 0.000) 2.402 4.685 ( -0.638 0.455 0.000) 0.783 4.792 ( 0.200 -1.815 0.000) 1.826 5.792 ( 0.148 -0.022 -0.000) 0.149 5.874 ( -0.093 -0.111 0.000) 0.145 10.428 ( 0.609 -0.645 -0.000) 0.887 10.621 ( -0.106 -0.090 0.000) 0.139 11.407 ( -2.925 1.684 0.000) 3.375 11.574 ( 1.869 -2.125 -0.000) 2.830 14.875 ( -0.172 0.132 0.000) 0.216 15.094 ( -0.452 0.238 0.000) 0.511 15.189 ( 0.399 -0.068 -0.000) 0.404 ======================= Grid point 39 (21/95) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( -0.000 0.000 0.000) 0.000 0.892 ( -0.000 0.000 0.000) 0.000 1.105 ( -0.000 0.000 0.000) 0.000 1.184 ( 0.000 -0.000 -0.000) 0.000 1.269 ( -0.000 0.000 0.000) 0.000 1.496 ( -0.000 0.000 0.000) 0.000 1.940 ( -0.000 0.000 0.000) 0.000 1.947 ( -0.000 0.000 0.000) 0.000 1.947 ( -0.000 0.000 0.000) 0.000 2.021 ( -0.000 0.000 0.000) 0.000 2.070 ( -0.000 0.000 0.000) 0.000 2.278 ( 0.000 -0.000 -0.000) 0.000 2.578 ( -0.000 0.000 0.000) 0.000 2.800 ( -0.000 0.000 0.000) 0.000 3.130 ( -0.000 0.000 0.000) 0.000 3.191 ( -0.000 0.000 0.000) 0.000 3.642 ( -0.000 0.000 0.000) 0.000 3.902 ( -0.000 0.000 0.000) 0.000 4.017 ( -0.000 0.000 0.000) 0.000 4.662 ( -0.000 0.000 0.000) 0.000 4.825 ( -0.000 0.000 0.000) 0.000 5.802 ( -0.000 0.000 0.000) 0.000 5.866 ( -0.000 0.000 0.000) 0.000 10.448 ( -0.000 0.000 0.000) 0.000 10.625 ( -0.000 0.000 0.000) 0.000 11.326 ( -0.000 0.000 0.000) 0.000 11.642 ( -0.000 0.000 0.000) 0.000 14.869 ( -0.000 0.000 0.000) 0.000 15.082 ( -0.000 0.000 0.000) 0.000 15.199 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 70 (22/95) ======================= q-point: ( 0.12 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.406 ( -0.000 15.094 -0.000) 15.094 0.511 ( -0.000 19.101 -0.000) 19.101 0.913 ( -0.000 3.266 -0.000) 3.266 0.931 ( -0.000 34.320 -0.000) 34.320 1.569 ( -0.000 0.445 -0.000) 0.445 1.612 ( 0.000 -0.632 0.000) 0.632 1.814 ( 0.000 -1.262 0.000) 1.262 1.972 ( -0.000 4.399 -0.000) 4.399 1.973 ( 0.000 -1.593 0.000) 1.593 1.999 ( -0.000 3.190 -0.000) 3.190 2.059 ( -0.000 3.882 -0.000) 3.882 2.104 ( 0.000 -1.452 0.000) 1.452 2.383 ( 0.000 -0.495 0.000) 0.495 2.748 ( 0.000 -3.150 0.000) 3.150 2.859 ( 0.000 -2.310 0.000) 2.310 3.088 ( 0.000 -4.294 0.000) 4.294 3.606 ( -0.000 1.609 -0.000) 1.609 3.973 ( 0.000 -4.931 0.000) 4.931 4.662 ( -0.000 1.537 -0.000) 1.537 4.753 ( 0.000 -4.617 0.000) 4.617 4.802 ( 0.000 -2.350 0.000) 2.350 5.797 ( -0.000 0.138 -0.000) 0.138 5.896 ( 0.000 -0.896 0.000) 0.896 10.419 ( 0.000 -0.488 0.000) 0.488 10.708 ( 0.000 -0.073 0.000) 0.073 11.377 ( -0.000 1.593 -0.000) 1.593 11.472 ( 0.000 -0.313 0.000) 0.313 14.844 ( -0.000 0.235 -0.000) 0.235 15.106 ( -0.000 0.282 -0.000) 0.282 15.247 ( 0.000 -0.655 0.000) 0.655 ======================= Grid point 71 (23/95) ======================= q-point: ( 0.25 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( -4.450 11.998 6.332) 14.278 0.807 ( -5.238 16.743 3.050) 17.807 0.964 ( -0.785 3.984 -0.536) 4.096 1.372 ( -2.808 22.251 -1.147) 22.457 1.565 ( 3.379 1.011 4.680) 5.861 1.668 ( -8.205 2.769 -1.481) 8.785 1.791 ( 0.594 -2.048 -0.026) 2.133 1.950 ( -1.022 -0.058 -1.612) 1.910 1.980 ( 0.879 0.537 -0.414) 1.110 2.060 ( 2.693 6.071 1.101) 6.732 2.115 ( -2.443 -0.705 2.174) 3.345 2.166 ( -3.479 6.780 0.638) 7.647 2.362 ( 1.483 -1.212 -0.018) 1.915 2.664 ( 3.092 -2.302 -0.142) 3.858 2.842 ( 0.413 -3.592 3.239) 4.854 3.118 ( -10.212 -8.763 0.801) 13.481 3.637 ( -0.387 1.979 0.718) 2.140 3.886 ( 1.105 -6.497 -0.138) 6.592 4.540 ( 12.801 -1.969 -6.942) 14.695 4.686 ( -0.074 1.767 0.004) 1.768 4.768 ( -0.300 -2.850 -0.020) 2.865 5.796 ( 0.167 0.233 -0.359) 0.460 5.881 ( 0.030 -1.147 0.088) 1.151 10.408 ( 0.413 -0.542 0.005) 0.681 10.697 ( 0.919 -0.083 -0.676) 1.144 11.426 ( -2.982 1.099 -0.680) 3.250 11.476 ( -0.061 -0.728 1.880) 2.017 14.852 ( -0.375 0.286 0.197) 0.511 15.110 ( -0.015 0.334 -0.129) 0.358 15.231 ( 0.580 -0.790 -0.359) 1.044 ======================= Grid point 72 (24/95) ======================= q-point: ( 0.38 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( -1.637 6.105 6.089) 8.776 1.022 ( -2.230 5.378 -1.740) 6.076 1.121 ( -4.833 13.730 3.547) 14.982 1.426 ( 4.551 0.159 -1.409) 4.767 1.620 ( -0.745 0.740 -0.070) 1.052 1.745 ( 1.025 -0.107 1.319) 1.674 1.886 ( -4.548 7.435 0.519) 8.731 1.953 ( 1.259 0.563 -1.069) 1.745 2.008 ( -3.097 1.720 2.632) 4.413 2.094 ( 1.726 3.417 0.037) 3.829 2.178 ( -2.951 0.042 3.110) 4.288 2.270 ( 1.290 1.937 -2.935) 3.746 2.359 ( -1.921 5.053 1.759) 5.685 2.655 ( -1.654 3.748 0.459) 4.123 2.823 ( -0.847 -2.769 2.120) 3.589 3.091 ( -4.030 -11.530 -0.189) 12.216 3.673 ( -0.201 1.470 1.091) 1.841 3.789 ( 0.057 -6.233 0.026) 6.234 4.291 ( 10.279 -2.085 -5.889) 12.029 4.705 ( 0.292 1.346 -0.202) 1.392 4.743 ( -1.108 -2.206 0.051) 2.469 5.793 ( 0.165 0.336 -0.561) 0.675 5.869 ( -0.121 -1.058 0.491) 1.173 10.398 ( 0.148 -0.354 0.196) 0.431 10.673 ( 1.285 -0.053 -0.977) 1.615 11.462 ( -1.034 0.607 -0.244) 1.224 11.488 ( -1.079 -0.254 0.817) 1.377 14.864 ( -0.485 0.240 0.278) 0.609 15.112 ( 0.080 0.264 -0.188) 0.333 15.208 ( 0.701 -0.649 -0.392) 1.033 ======================= Grid point 73 (25/95) ======================= q-point: ( 0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( 2.142 0.900 3.531) 4.227 1.095 ( 0.902 3.041 -0.952) 3.312 1.295 ( 4.668 2.792 0.430) 5.456 1.399 ( -0.081 8.172 -1.077) 8.243 1.577 ( -2.265 -3.553 -2.736) 5.024 1.806 ( -1.708 3.491 2.777) 4.777 1.900 ( 4.325 0.073 -0.318) 4.337 1.998 ( -1.475 2.568 0.501) 3.003 2.057 ( 1.047 -0.100 3.908) 4.047 2.098 ( 0.701 -1.002 -2.961) 3.204 2.192 ( 1.423 -0.998 -0.394) 1.782 2.257 ( -1.415 0.016 0.930) 1.693 2.442 ( 0.526 1.696 -1.066) 2.071 2.781 ( 0.750 3.431 -1.045) 3.664 2.828 ( -1.644 -0.481 1.555) 2.313 3.005 ( -5.201 -2.601 2.188) 6.213 3.690 ( 0.577 0.235 0.694) 0.932 3.744 ( -2.885 -3.757 0.528) 4.766 4.111 ( 4.875 -3.067 -3.415) 6.696 4.709 ( 0.524 0.657 -0.359) 0.914 4.744 ( -1.665 -0.857 0.023) 1.873 5.790 ( 0.292 0.302 -0.397) 0.578 5.868 ( -0.505 -0.509 0.672) 0.982 10.398 ( -0.205 0.022 0.203) 0.289 10.649 ( 0.890 -0.005 -0.716) 1.142 11.473 ( -0.560 0.091 -0.367) 0.676 11.506 ( -0.520 0.251 0.322) 0.661 14.874 ( -0.247 0.118 0.187) 0.332 15.112 ( 0.198 0.132 -0.119) 0.266 15.192 ( 0.300 -0.314 -0.089) 0.444 ======================= Grid point 74 (26/95) ======================= q-point: (-0.38 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( 2.861 -0.660 1.943) 3.521 1.028 ( 7.037 -1.727 -2.079) 7.538 1.170 ( 10.538 -1.369 -3.482) 11.182 1.471 ( 0.462 6.550 -4.759) 8.110 1.624 ( -5.606 0.334 0.647) 5.653 1.801 ( 6.600 -1.517 -3.051) 7.427 1.893 ( -0.429 2.805 2.383) 3.706 1.980 ( 5.416 -1.239 -1.532) 5.763 2.021 ( 0.888 -1.794 -1.904) 2.763 2.089 ( 2.068 -1.446 4.797) 5.421 2.142 ( 0.987 -3.323 -0.481) 3.500 2.269 ( 0.355 -0.073 -0.276) 0.455 2.369 ( 3.477 -2.437 -2.800) 5.086 2.695 ( 2.430 -1.180 -0.764) 2.807 2.885 ( -1.797 1.868 0.801) 2.713 3.217 ( -8.723 7.333 4.085) 12.106 3.677 ( 1.239 -0.665 0.029) 1.407 3.779 ( -5.612 -1.207 0.868) 5.806 4.011 ( 0.557 -3.885 -1.077) 4.070 4.701 ( 0.963 0.238 -0.369) 1.058 4.765 ( -2.015 0.129 -0.093) 2.022 5.786 ( 0.521 0.123 0.078) 0.541 5.882 ( -0.937 0.164 0.484) 1.068 10.406 ( -0.419 0.354 0.022) 0.549 10.639 ( -0.045 0.028 -0.037) 0.065 11.475 ( -0.308 0.023 -0.928) 0.978 11.515 ( 0.128 0.274 0.525) 0.606 14.876 ( 0.211 -0.008 -0.030) 0.213 15.109 ( 0.253 0.018 0.062) 0.261 15.192 ( -0.379 0.012 0.357) 0.521 ======================= Grid point 75 (27/95) ======================= q-point: (-0.25 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( 9.135 -2.316 -8.154) 12.462 0.888 ( 8.382 -2.510 -1.461) 8.871 0.956 ( 9.517 -0.312 -2.061) 9.743 1.410 ( 14.592 -2.607 -8.328) 17.002 1.578 ( -0.574 -2.034 -6.083) 6.440 1.757 ( -0.794 1.674 5.318) 5.631 1.866 ( 8.895 0.092 2.791) 9.323 1.926 ( 0.145 0.054 0.290) 0.329 1.953 ( 1.439 -2.351 -4.487) 5.266 2.024 ( 2.522 -0.984 0.182) 2.713 2.104 ( 1.469 -2.878 1.764) 3.681 2.246 ( 2.305 0.207 -1.227) 2.619 2.336 ( -2.154 0.416 -0.929) 2.383 2.694 ( -0.440 1.781 0.739) 1.978 2.939 ( -2.423 2.276 -1.646) 3.709 3.433 ( -5.520 4.863 4.344) 8.543 3.644 ( 1.453 -0.995 -0.569) 1.851 3.864 ( -6.481 -1.212 1.102) 6.685 3.970 ( -1.850 -3.608 0.233) 4.061 4.683 ( 1.203 -0.132 -0.387) 1.271 4.797 ( -1.729 0.538 -0.045) 1.811 5.782 ( 0.495 -0.019 0.681) 0.842 5.902 ( -0.936 0.424 -0.048) 1.029 10.417 ( -0.452 0.411 -0.177) 0.636 10.650 ( -0.983 0.023 0.658) 1.184 11.465 ( 0.952 -0.048 -0.149) 0.965 11.525 ( -0.677 0.531 -0.009) 0.860 14.868 ( 0.596 -0.055 -0.235) 0.643 15.106 ( 0.261 -0.035 0.192) 0.325 15.207 ( -0.946 0.143 0.717) 1.196 ======================= Grid point 76 (28/95) ======================= q-point: (-0.12 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( 11.062 -0.000 -12.361) 16.588 0.625 ( 16.644 -0.000 -7.077) 18.086 0.894 ( 2.932 0.000 1.431) 3.263 0.973 ( 25.020 -0.000 -11.466) 27.522 1.565 ( -1.688 -0.000 -3.143) 3.568 1.782 ( 8.386 0.000 4.824) 9.675 1.830 ( -0.569 0.000 5.215) 5.245 1.879 ( 0.523 -0.000 -4.750) 4.779 1.918 ( 0.423 0.000 0.848) 0.947 1.998 ( 1.160 0.000 0.195) 1.177 2.068 ( 0.927 -0.000 -1.612) 1.860 2.196 ( 2.914 -0.000 -1.713) 3.381 2.369 ( -2.246 -0.000 -0.661) 2.341 2.736 ( -1.556 0.000 1.664) 2.278 2.970 ( -3.376 -0.000 -5.131) 6.143 3.591 ( -4.658 0.000 5.158) 6.950 3.609 ( 1.288 -0.000 -0.649) 1.442 3.911 ( -2.580 -0.000 0.508) 2.629 3.980 ( -3.020 -0.000 0.090) 3.021 4.662 ( 1.077 0.000 -0.318) 1.123 4.821 ( -1.017 -0.000 0.048) 1.018 5.785 ( 0.189 0.000 1.012) 1.029 5.913 ( -0.463 -0.000 -0.595) 0.754 10.424 ( -0.326 -0.000 -0.263) 0.418 10.675 ( -1.370 0.000 0.955) 1.670 11.449 ( 2.120 0.000 1.575) 2.641 11.545 ( -1.766 -0.000 -0.829) 1.951 14.856 ( 0.677 -0.000 -0.302) 0.741 15.104 ( 0.220 0.000 0.183) 0.286 15.230 ( -1.066 0.000 0.783) 1.323 ======================= Grid point 77 (29/95) ======================= q-point: ( 0.00 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( 16.534 0.000 -0.000) 16.534 0.562 ( 19.221 0.000 -0.000) 19.221 0.874 ( 28.350 0.000 -0.000) 28.350 0.906 ( 2.763 0.000 -0.000) 2.763 1.536 ( -1.593 -0.000 0.000) 1.593 1.821 ( -0.506 -0.000 0.000) 0.506 1.840 ( 7.180 0.000 -0.000) 7.180 1.864 ( 0.191 0.000 -0.000) 0.191 1.952 ( -3.271 -0.000 0.000) 3.271 1.999 ( 0.869 0.000 -0.000) 0.869 2.040 ( 4.219 0.000 -0.000) 4.219 2.180 ( 3.352 0.000 -0.000) 3.352 2.363 ( -1.799 -0.000 0.000) 1.799 2.772 ( -1.288 -0.000 0.000) 1.288 2.896 ( 0.413 0.000 -0.000) 0.413 3.603 ( 1.396 0.000 -0.000) 1.396 3.637 ( -6.103 -0.000 0.000) 6.103 3.916 ( -2.560 -0.000 0.000) 2.560 3.981 ( -3.232 -0.000 0.000) 3.232 4.659 ( 1.077 0.000 -0.000) 1.077 4.821 ( -1.075 -0.000 0.000) 1.075 5.797 ( 0.133 0.000 -0.000) 0.133 5.903 ( -0.352 -0.000 0.000) 0.352 10.422 ( -0.254 -0.000 0.000) 0.254 10.683 ( -1.644 -0.000 0.000) 1.644 11.462 ( -0.925 -0.000 0.000) 0.925 11.542 ( 0.451 0.000 -0.000) 0.451 14.853 ( 0.744 0.000 -0.000) 0.744 15.106 ( 0.193 0.000 -0.000) 0.193 15.237 ( -1.169 -0.000 0.000) 1.169 ======================= Grid point 79 (30/95) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( -0.000 10.414 14.451) 17.812 0.587 ( -0.000 17.164 8.213) 19.028 0.898 ( 0.000 4.828 -0.988) 4.928 1.003 ( -0.000 27.474 8.235) 28.682 1.581 ( 0.000 -0.225 -3.575) 3.582 1.607 ( -0.000 1.331 3.384) 3.636 1.823 ( -0.000 -2.115 0.685) 2.223 1.903 ( 0.000 1.994 -5.595) 5.940 1.973 ( -0.000 0.655 -0.049) 0.657 2.009 ( -0.000 6.027 1.919) 6.325 2.096 ( -0.000 2.250 2.524) 3.381 2.138 ( -0.000 -0.567 3.425) 3.472 2.388 ( -0.000 -1.185 0.614) 1.335 2.730 ( 0.000 -3.667 -0.609) 3.717 3.027 ( -0.000 -10.921 12.252) 16.413 3.096 ( -0.000 -4.224 0.826) 4.304 3.618 ( -0.000 1.616 1.305) 2.077 3.970 ( 0.000 -4.918 -0.335) 4.929 4.515 ( 0.000 6.843 -20.347) 21.467 4.666 ( -0.000 1.392 0.101) 1.396 4.800 ( 0.000 -2.355 -0.145) 2.360 5.794 ( 0.000 0.040 -0.142) 0.147 5.891 ( 0.000 -0.767 -0.475) 0.903 10.418 ( 0.000 -0.558 0.100) 0.567 10.696 ( 0.000 -0.079 -1.358) 1.360 11.374 ( -0.000 1.693 -0.315) 1.722 11.524 ( -0.000 -2.759 3.939) 4.809 14.848 ( -0.000 0.230 0.408) 0.468 15.104 ( 0.000 0.289 -0.284) 0.405 15.239 ( 0.000 -0.590 -0.811) 1.003 ======================= Grid point 80 (31/95) ======================= q-point: ( 0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( -2.131 8.584 10.570) 13.782 0.899 ( -3.333 14.833 7.083) 16.772 0.946 ( -0.371 4.791 -1.340) 4.989 1.386 ( -1.268 12.574 3.748) 13.182 1.609 ( -4.420 1.081 -3.306) 5.624 1.667 ( -1.836 6.740 3.290) 7.721 1.795 ( 0.286 -0.408 1.123) 1.229 1.914 ( -1.180 2.754 -1.834) 3.513 1.970 ( -0.807 -0.128 -0.623) 1.028 2.094 ( 2.940 5.026 2.575) 6.366 2.165 ( -2.113 3.081 2.128) 4.300 2.187 ( -1.582 2.051 2.535) 3.624 2.365 ( 1.099 -1.373 0.702) 1.894 2.662 ( 1.695 -2.628 -0.104) 3.129 2.916 ( 3.936 -5.282 4.295) 7.863 3.138 ( -8.456 -9.202 1.135) 12.549 3.658 ( -0.359 1.917 1.669) 2.568 3.882 ( 0.989 -6.399 -0.302) 6.482 4.352 ( 8.012 2.182 -12.954) 15.387 4.687 ( 0.023 1.528 0.127) 1.534 4.766 ( -0.421 -2.860 -0.202) 2.898 5.789 ( 0.483 0.279 -0.308) 0.637 5.882 ( -0.510 -1.001 -0.085) 1.126 10.410 ( 0.236 -0.598 0.304) 0.711 10.676 ( 0.683 -0.091 -1.690) 1.825 11.415 ( -2.144 1.844 -0.507) 2.872 11.515 ( 0.399 -2.123 2.181) 3.069 14.858 ( -0.307 0.273 0.497) 0.644 15.106 ( -0.066 0.345 -0.342) 0.491 15.220 ( 0.479 -0.623 -0.851) 1.159 ======================= Grid point 81 (32/95) ======================= q-point: ( 0.50 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 0.867 3.008 -1.107) 3.320 1.022 ( -1.536 7.043 5.008) 8.778 1.187 ( -2.311 13.010 4.367) 13.916 1.438 ( 4.152 -0.444 3.131) 5.219 1.584 ( 0.599 -2.344 -3.621) 4.355 1.762 ( -3.018 0.249 0.085) 3.029 1.921 ( -2.467 3.088 2.100) 4.476 1.942 ( 2.376 4.686 1.484) 5.460 2.028 ( -5.446 2.582 -0.909) 6.095 2.109 ( 2.981 1.940 0.983) 3.690 2.222 ( 1.777 0.538 -0.015) 1.857 2.244 ( -1.354 1.519 2.461) 3.193 2.387 ( -1.572 3.511 1.678) 4.197 2.665 ( -2.359 3.927 0.586) 4.619 2.860 ( 0.863 -2.704 2.117) 3.541 3.082 ( -2.320 -10.323 -1.093) 10.636 3.696 ( 0.297 1.325 1.415) 1.962 3.790 ( -0.186 -5.912 0.040) 5.915 4.172 ( 6.072 -0.548 -7.148) 9.395 4.702 ( 0.311 1.017 -0.081) 1.067 4.742 ( -1.274 -2.195 -0.249) 2.551 5.786 ( 0.260 0.430 -0.139) 0.522 5.876 ( -0.309 -0.794 0.195) 0.874 10.403 ( 0.186 -0.365 0.388) 0.565 10.651 ( 0.676 -0.066 -1.461) 1.611 11.461 ( -1.301 1.254 0.047) 1.808 11.500 ( -0.158 -1.277 0.494) 1.378 14.870 ( -0.314 0.221 0.409) 0.561 15.108 ( -0.031 0.290 -0.273) 0.400 15.200 ( 0.453 -0.411 -0.553) 0.825 ======================= Grid point 82 (33/95) ======================= q-point: (-0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 2.005 2.074 -1.772) 3.385 1.124 ( 2.970 3.007 3.438) 5.448 1.300 ( 7.922 2.023 -0.218) 8.179 1.395 ( 3.900 3.070 1.717) 5.252 1.540 ( -5.278 -1.636 -1.577) 5.746 1.806 ( -1.331 1.217 -3.467) 3.908 1.905 ( 4.196 1.978 1.099) 4.767 2.014 ( -0.397 -0.088 0.981) 1.062 2.057 ( 1.320 -1.141 -1.252) 2.148 2.112 ( -1.242 1.448 2.124) 2.855 2.194 ( 2.165 -0.769 1.104) 2.549 2.279 ( 0.292 -0.014 1.303) 1.335 2.423 ( 1.782 -0.794 -1.082) 2.231 2.757 ( 2.168 -0.328 -1.269) 2.533 2.863 ( -0.696 1.261 2.023) 2.483 3.033 ( -7.205 1.952 1.000) 7.532 3.702 ( 1.330 0.140 0.643) 1.484 3.752 ( -2.927 -3.293 0.349) 4.420 4.056 ( 1.623 -2.738 -2.717) 4.184 4.704 ( 0.480 0.436 -0.111) 0.658 4.741 ( -1.847 -0.948 -0.349) 2.105 5.789 ( 0.191 0.336 0.236) 0.453 5.876 ( -0.353 -0.171 0.174) 0.429 10.402 ( 0.043 0.038 0.249) 0.255 10.635 ( -0.004 -0.028 -0.795) 0.796 11.469 ( -0.119 -0.883 -0.201) 0.913 11.509 ( -0.693 0.870 0.085) 1.115 14.877 ( 0.002 0.098 0.190) 0.214 15.110 ( 0.028 0.170 -0.089) 0.194 15.190 ( -0.039 -0.079 -0.106) 0.138 ======================= Grid point 83 (34/95) ======================= q-point: (-0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( 5.959 0.532 -2.571) 6.511 1.049 ( 8.255 -3.931 2.600) 9.506 1.117 ( 13.005 -2.326 -2.542) 13.454 1.423 ( -0.252 4.281 -0.755) 4.354 1.607 ( 0.130 -1.320 -1.758) 2.202 1.731 ( 2.056 0.923 -4.652) 5.169 1.914 ( 0.277 0.877 -0.190) 0.939 1.976 ( 1.879 -4.286 0.566) 4.714 2.002 ( 3.383 0.612 0.272) 3.449 2.123 ( 5.639 -2.813 0.335) 6.310 2.189 ( -0.306 -0.960 4.261) 4.378 2.263 ( 2.158 0.150 -0.307) 2.185 2.319 ( 2.567 -2.400 -3.032) 4.641 2.690 ( 2.055 0.392 0.179) 2.100 2.891 ( -0.076 1.547 -0.022) 1.549 3.274 ( -9.590 7.729 2.366) 12.542 3.676 ( 2.084 -0.618 -0.150) 2.179 3.792 ( -5.743 -0.884 0.508) 5.833 3.999 ( -1.935 -4.608 -0.271) 5.005 4.697 ( 0.942 0.028 -0.151) 0.954 4.762 ( -2.218 0.121 -0.227) 2.232 5.792 ( 0.250 0.149 0.519) 0.595 5.885 ( -0.553 0.389 -0.066) 0.679 10.407 ( -0.116 0.391 0.036) 0.410 10.638 ( -0.963 -0.004 -0.096) 0.968 11.457 ( -0.572 -0.689 -0.978) 1.327 11.527 ( 0.345 0.865 0.692) 1.160 14.875 ( 0.459 -0.020 -0.020) 0.460 15.110 ( 0.105 0.040 0.053) 0.124 15.197 ( -0.727 0.184 0.251) 0.791 ======================= Grid point 84 (35/95) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( 14.504 -3.304 -3.975) 15.397 0.844 ( 16.241 -2.824 -1.847) 16.587 0.958 ( 4.068 -1.148 0.554) 4.263 1.307 ( 19.637 -7.506 -3.123) 21.253 1.505 ( -2.157 1.699 -2.204) 3.521 1.791 ( -2.540 3.324 -0.417) 4.204 1.886 ( 0.814 -1.964 -1.279) 2.481 1.915 ( 1.981 -1.681 2.379) 3.523 1.948 ( 5.869 -0.133 0.342) 5.881 2.021 ( 2.112 -1.093 -0.314) 2.399 2.126 ( 4.212 -3.484 0.676) 5.508 2.228 ( 3.453 0.550 -0.652) 3.556 2.325 ( -2.934 0.871 -0.318) 3.077 2.717 ( -0.375 3.361 1.420) 3.668 2.905 ( 0.005 1.310 -1.739) 2.177 3.485 ( -5.872 5.731 1.613) 8.362 3.634 ( 2.007 -0.689 -0.404) 2.161 3.877 ( -6.755 -0.998 0.424) 6.841 3.977 ( -3.964 -5.867 0.405) 7.092 4.678 ( 1.194 -0.253 -0.139) 1.228 4.796 ( -1.864 0.562 -0.046) 1.948 5.796 ( 0.199 0.083 0.603) 0.640 5.896 ( -0.529 0.405 -0.386) 0.770 10.415 ( -0.242 0.442 -0.070) 0.509 10.658 ( -1.648 0.006 0.231) 1.664 11.453 ( -0.832 -0.250 -0.698) 1.114 11.537 ( 0.733 0.998 0.716) 1.430 14.865 ( 0.765 -0.059 -0.093) 0.773 15.108 ( 0.186 -0.037 0.057) 0.198 15.217 ( -1.201 0.224 0.315) 1.262 ======================= Grid point 88 (36/95) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( -0.000 14.095 11.520) 18.204 0.793 ( -0.000 8.768 10.893) 13.983 0.877 ( 0.000 3.991 -1.276) 4.190 1.218 ( -0.000 16.374 15.371) 22.458 1.495 ( 0.000 0.868 -6.276) 6.336 1.625 ( 0.000 3.209 -3.025) 4.410 1.832 ( 0.000 -3.566 0.498) 3.601 1.851 ( -0.000 4.910 1.183) 5.050 1.964 ( 0.000 -0.674 -0.909) 1.132 2.070 ( -0.000 5.977 4.449) 7.451 2.120 ( -0.000 1.675 -0.044) 1.676 2.204 ( -0.000 0.235 3.859) 3.866 2.410 ( -0.000 -2.083 2.277) 3.086 2.725 ( 0.000 -4.377 -0.096) 4.378 3.114 ( -0.000 -4.059 1.194) 4.231 3.157 ( -0.000 -11.712 2.370) 11.949 3.646 ( -0.000 1.828 1.706) 2.501 3.962 ( 0.000 -4.869 -0.441) 4.889 4.205 ( 0.000 9.530 -14.436) 17.298 4.670 ( -0.000 1.252 0.300) 1.288 4.797 ( 0.000 -2.385 -0.241) 2.397 5.794 ( -0.000 -0.162 0.135) 0.211 5.881 ( 0.000 -0.452 -0.677) 0.814 10.424 ( -0.000 -0.746 0.516) 0.907 10.666 ( 0.000 -0.106 -1.971) 1.974 11.367 ( 0.000 1.938 -0.451) 1.990 11.574 ( -0.000 -2.936 1.996) 3.550 14.857 ( -0.000 0.215 0.618) 0.654 15.097 ( 0.000 0.308 -0.442) 0.538 15.222 ( 0.000 -0.431 -1.141) 1.220 ======================= Grid point 89 (37/95) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 0.349 4.121 -1.514) 4.404 0.977 ( -0.669 5.889 6.062) 8.478 1.047 ( -1.580 12.701 9.370) 15.862 1.462 ( -1.069 2.624 -0.552) 2.887 1.564 ( -1.827 5.889 3.423) 7.052 1.686 ( -4.478 8.021 -0.588) 9.205 1.804 ( -2.857 -0.462 -0.884) 3.027 1.927 ( 1.648 4.929 2.979) 5.990 1.956 ( -0.962 -0.016 -0.838) 1.275 2.117 ( 1.858 1.917 -0.849) 2.802 2.189 ( -0.519 5.258 1.964) 5.636 2.248 ( -0.901 0.436 3.511) 3.651 2.395 ( 1.120 -1.497 2.809) 3.374 2.661 ( 0.799 -3.038 -0.000) 3.141 2.972 ( 4.611 -5.397 2.159) 7.419 3.138 ( -5.459 -8.232 -1.449) 9.983 3.688 ( 0.014 2.128 1.713) 2.732 3.877 ( 0.889 -6.215 -0.288) 6.285 4.149 ( 3.493 3.605 -9.765) 10.980 4.689 ( 0.028 1.264 0.146) 1.273 4.762 ( -0.476 -2.929 -0.288) 2.981 5.788 ( 0.606 0.175 0.221) 0.668 5.878 ( -0.709 -0.565 -0.420) 0.999 10.417 ( 0.216 -0.673 0.485) 0.857 10.645 ( 0.348 -0.124 -1.745) 1.783 11.408 ( -1.759 2.399 -0.329) 2.993 11.544 ( 0.780 -2.815 1.211) 3.162 14.867 ( -0.200 0.249 0.531) 0.620 15.099 ( -0.140 0.378 -0.377) 0.552 15.205 ( 0.334 -0.391 -0.846) 0.991 ======================= Grid point 90 (38/95) ======================= q-point: ( 0.62 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 1.177 3.780 -2.246) 4.552 1.093 ( -0.157 5.876 2.469) 6.375 1.277 ( 0.088 9.555 5.965) 11.265 1.477 ( -1.023 -0.065 -3.357) 3.510 1.558 ( 6.349 -1.873 4.834) 8.197 1.745 ( -1.752 -1.011 -2.065) 2.891 1.936 ( 1.206 1.838 0.877) 2.367 1.987 ( -4.827 3.257 -2.753) 6.441 2.003 ( -1.602 4.829 2.849) 5.831 2.102 ( 0.752 0.512 -1.169) 1.482 2.238 ( 2.340 1.908 1.506) 3.374 2.291 ( -0.438 0.383 2.153) 2.230 2.417 ( -0.651 1.629 1.591) 2.368 2.674 ( -3.047 4.018 0.479) 5.066 2.896 ( 1.838 -2.448 2.018) 3.666 3.048 ( -0.838 -8.301 -2.613) 8.743 3.718 ( 1.144 1.458 1.032) 2.121 3.790 ( -0.219 -5.492 -0.097) 5.497 4.071 ( 1.892 -0.018 -4.224) 4.629 4.702 ( 0.273 0.823 0.037) 0.867 4.736 ( -1.348 -2.346 -0.335) 2.726 5.789 ( 0.187 0.333 0.388) 0.544 5.875 ( -0.283 -0.320 -0.242) 0.491 10.410 ( 0.314 -0.367 0.331) 0.586 10.628 ( 0.060 -0.100 -1.076) 1.083 11.462 ( -1.594 2.055 0.110) 2.603 11.505 ( 0.557 -2.347 0.130) 2.415 14.876 ( -0.128 0.195 0.302) 0.382 15.104 ( -0.172 0.331 -0.192) 0.419 15.191 ( 0.218 -0.178 -0.398) 0.487 ======================= Grid point 91 (39/95) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( 2.566 3.328 -1.372) 4.420 1.166 ( 2.568 3.615 1.197) 4.593 1.296 ( 10.456 0.112 -0.067) 10.457 1.433 ( 3.277 -3.317 1.140) 4.800 1.549 ( -3.159 2.845 2.942) 5.170 1.718 ( 1.389 0.088 -5.298) 5.478 1.915 ( 2.317 1.488 -0.053) 2.754 2.021 ( 0.598 0.139 0.405) 0.735 2.056 ( 1.274 -2.239 0.077) 2.577 2.140 ( -4.672 2.737 1.184) 5.542 2.215 ( 3.799 -0.259 0.751) 3.881 2.295 ( 1.474 -0.144 0.477) 1.556 2.407 ( 2.918 -2.865 -0.591) 4.131 2.746 ( 2.468 -1.132 -0.171) 2.721 2.886 ( 0.863 0.624 0.539) 1.194 3.042 ( -9.028 5.384 0.208) 10.513 3.711 ( 2.192 0.284 0.297) 2.230 3.755 ( -3.023 -2.963 0.002) 4.233 4.025 ( -0.832 -2.856 -0.875) 3.101 4.704 ( 0.553 0.372 0.046) 0.668 4.735 ( -2.077 -1.091 -0.266) 2.361 5.795 ( 0.044 0.236 0.277) 0.366 5.876 ( -0.165 0.179 -0.068) 0.253 10.406 ( 0.247 0.063 0.115) 0.280 10.625 ( -0.641 -0.066 -0.352) 0.735 11.466 ( 0.205 -1.861 -0.090) 1.875 11.510 ( -0.866 1.617 0.022) 1.834 14.880 ( 0.184 0.082 0.080) 0.217 15.109 ( -0.100 0.197 -0.028) 0.223 15.189 ( -0.277 0.089 -0.049) 0.295 ======================= Grid point 92 (40/95) ======================= q-point: (-0.12 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( 7.680 0.884 -0.000) 7.731 1.075 ( 8.033 -4.047 -0.000) 8.995 1.093 ( 13.848 -3.320 -0.000) 14.240 1.424 ( -1.590 3.102 0.000) 3.485 1.589 ( 9.788 -4.068 -0.000) 10.600 1.681 ( -5.153 4.047 0.000) 6.552 1.906 ( 0.772 -0.342 -0.000) 0.844 1.986 ( 0.576 -5.307 0.000) 5.338 2.008 ( 3.011 1.398 -0.000) 3.319 2.126 ( 7.500 -1.931 -0.000) 7.745 2.244 ( -2.831 2.261 0.000) 3.624 2.265 ( 6.071 -5.839 -0.000) 8.423 2.270 ( 1.338 0.444 -0.000) 1.410 2.694 ( 1.769 1.068 -0.000) 2.067 2.889 ( 0.754 1.416 -0.000) 1.604 3.295 ( -9.918 7.918 0.000) 12.691 3.674 ( 2.547 -0.574 -0.000) 2.611 3.796 ( -5.758 -0.670 0.000) 5.797 3.998 ( -3.145 -5.059 0.000) 5.956 4.696 ( 0.958 -0.076 -0.000) 0.961 4.760 ( -2.332 0.146 0.000) 2.336 5.798 ( 0.071 0.159 -0.000) 0.174 5.883 ( -0.304 0.466 0.000) 0.556 10.407 ( 0.018 0.412 -0.000) 0.413 10.637 ( -1.344 -0.028 0.000) 1.344 11.447 ( -0.479 -1.044 0.000) 1.149 11.533 ( 0.215 1.188 -0.000) 1.208 14.875 ( 0.560 -0.025 -0.000) 0.560 15.111 ( 0.055 0.044 -0.000) 0.070 15.199 ( -0.878 0.260 0.000) 0.916 ======================= Grid point 95 (41/95) ======================= q-point: ( 0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( 10.354 0.000 9.761) 14.230 0.801 ( 7.829 0.000 12.992) 15.169 0.864 ( 4.476 0.000 -0.946) 4.575 1.226 ( 17.260 0.000 15.887) 23.459 1.606 ( 1.156 -0.000 -2.128) 2.422 1.676 ( 10.511 -0.000 -7.113) 12.691 1.733 ( -2.408 -0.000 -1.811) 3.013 1.929 ( 1.276 0.000 1.391) 1.888 1.975 ( 0.636 0.000 5.788) 5.822 1.991 ( 1.320 -0.000 -0.583) 1.443 2.074 ( -1.066 -0.000 -0.989) 1.453 2.231 ( 1.796 0.000 2.245) 2.875 2.387 ( -3.186 0.000 1.557) 3.546 2.729 ( -2.751 -0.000 0.507) 2.798 3.032 ( -5.289 0.000 2.134) 5.703 3.473 ( -1.904 -0.000 -8.145) 8.365 3.623 ( 0.962 0.000 0.969) 1.365 3.900 ( -2.582 -0.000 -0.786) 2.699 3.978 ( -2.484 -0.000 -0.085) 2.486 4.669 ( 1.089 0.000 0.470) 1.186 4.820 ( -0.897 -0.000 -0.099) 0.903 5.774 ( -0.146 -0.000 -0.107) 0.181 5.912 ( -0.063 -0.000 -0.701) 0.704 10.430 ( -0.495 0.000 0.366) 0.616 10.653 ( -0.752 -0.000 -1.417) 1.604 11.417 ( 3.677 -0.000 -1.798) 4.093 11.569 ( -2.808 0.000 1.664) 3.264 14.863 ( 0.502 0.000 0.458) 0.679 15.099 ( 0.342 -0.000 -0.362) 0.498 15.213 ( -0.842 -0.000 -1.051) 1.347 ======================= Grid point 97 (42/95) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( 0.000 4.316 -1.207) 4.481 0.960 ( -0.000 12.180 10.932) 16.367 0.974 ( -0.000 3.517 9.321) 9.962 1.372 ( 0.000 1.754 -7.772) 7.967 1.410 ( -0.000 11.653 1.145) 11.709 1.577 ( -0.000 6.877 3.325) 7.639 1.842 ( 0.000 -4.722 0.629) 4.764 1.912 ( -0.000 3.749 4.099) 5.555 1.947 ( 0.000 -0.734 -0.890) 1.153 2.093 ( 0.000 1.577 -2.704) 3.130 2.137 ( -0.000 5.123 2.907) 5.890 2.262 ( -0.000 0.513 2.652) 2.701 2.471 ( -0.000 -2.888 4.451) 5.306 2.725 ( 0.000 -4.638 0.059) 4.638 3.125 ( 0.000 -7.114 -4.718) 8.536 3.133 ( -0.000 -3.899 0.862) 3.993 3.672 ( -0.000 2.395 1.240) 2.697 3.956 ( 0.000 -4.794 -0.287) 4.803 4.029 ( 0.000 6.088 -6.389) 8.826 4.675 ( -0.000 1.087 0.213) 1.108 4.793 ( 0.000 -2.440 -0.196) 2.448 5.797 ( -0.000 -0.208 0.166) 0.266 5.870 ( 0.000 -0.129 -0.482) 0.499 10.433 ( -0.000 -0.768 0.428) 0.879 10.635 ( 0.000 -0.141 -1.429) 1.436 11.360 ( -0.000 2.187 -0.322) 2.210 11.598 ( -0.000 -2.700 0.825) 2.823 14.867 ( -0.000 0.195 0.473) 0.511 15.090 ( 0.000 0.332 -0.347) 0.480 15.204 ( 0.000 -0.263 -0.808) 0.850 ======================= Grid point 98 (43/95) ======================= q-point: ( 0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 0.850 3.575 -0.736) 3.747 1.049 ( 0.227 2.853 2.241) 3.635 1.206 ( -0.468 10.700 8.786) 13.853 1.362 ( -2.419 3.691 -7.719) 8.891 1.667 ( -6.724 11.135 -0.337) 13.012 1.690 ( 0.926 5.826 5.488) 8.057 1.789 ( -1.477 -2.907 -0.562) 3.308 1.944 ( -1.684 -0.163 0.093) 1.695 1.961 ( 1.706 2.911 -0.249) 3.383 2.089 ( 0.803 1.850 -1.238) 2.366 2.220 ( 0.241 4.605 1.068) 4.734 2.293 ( -0.605 0.706 1.441) 1.715 2.447 ( 2.032 -2.111 2.350) 3.756 2.662 ( 0.535 -3.129 0.104) 3.176 2.991 ( 2.647 -4.644 0.270) 5.352 3.102 ( -2.549 -6.440 -1.715) 7.135 3.712 ( 0.602 2.573 0.817) 2.766 3.873 ( 0.970 -6.003 -0.158) 6.083 4.036 ( 0.705 2.849 -3.356) 4.459 4.691 ( -0.004 1.094 0.063) 1.096 4.758 ( -0.478 -3.004 -0.141) 3.045 5.794 ( 0.300 0.017 0.261) 0.398 5.870 ( -0.421 -0.126 -0.303) 0.534 10.424 ( 0.267 -0.685 0.230) 0.770 10.623 ( 0.101 -0.161 -0.737) 0.761 11.404 ( -1.591 2.731 -0.122) 3.163 11.557 ( 0.859 -3.124 0.365) 3.261 14.874 ( -0.116 0.227 0.232) 0.345 15.095 ( -0.207 0.408 -0.166) 0.487 15.194 ( 0.238 -0.224 -0.352) 0.480 ======================= Grid point 99 (44/95) ======================= q-point: ( 0.75 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( 1.476 3.608 -0.000) 3.898 1.113 ( 0.158 5.685 -0.000) 5.687 1.369 ( 5.962 8.533 -0.000) 10.410 1.397 ( -6.511 0.722 0.000) 6.551 1.643 ( 8.173 -1.266 -0.000) 8.271 1.703 ( -1.073 -3.389 0.000) 3.555 1.934 ( 2.233 1.332 -0.000) 2.600 1.967 ( -4.774 5.819 0.000) 7.526 2.027 ( -4.685 3.002 0.000) 5.564 2.092 ( 0.718 0.411 -0.000) 0.827 2.252 ( 2.264 2.078 -0.000) 3.073 2.311 ( 0.107 0.150 -0.000) 0.184 2.432 ( 0.022 0.415 -0.000) 0.416 2.679 ( -3.251 4.144 0.000) 5.268 2.919 ( 1.932 -2.164 -0.000) 2.901 3.016 ( -0.300 -7.244 0.000) 7.250 3.728 ( 1.659 1.669 -0.000) 2.353 3.788 ( -0.151 -5.328 0.000) 5.331 4.034 ( 0.059 -0.121 -0.000) 0.135 4.702 ( 0.243 0.806 -0.000) 0.841 4.733 ( -1.357 -2.476 0.000) 2.823 5.794 ( 0.084 0.190 -0.000) 0.208 5.872 ( -0.193 -0.017 0.000) 0.193 10.413 ( 0.387 -0.361 -0.000) 0.529 10.618 ( -0.197 -0.123 0.000) 0.232 11.463 ( -1.759 2.462 0.000) 3.026 11.506 ( 0.852 -2.848 0.000) 2.973 14.879 ( -0.046 0.183 -0.000) 0.189 15.102 ( -0.241 0.350 0.000) 0.425 15.187 ( 0.125 -0.080 -0.000) 0.149 ======================= Grid point 104 (45/95) ======================= q-point: ( 0.25 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( 2.957 -1.046 -2.362) 3.926 0.982 ( 3.834 -0.428 8.387) 9.232 1.054 ( 10.627 -0.682 8.272) 13.484 1.546 ( 6.483 2.779 3.480) 7.865 1.646 ( 5.388 0.118 -3.365) 6.354 1.703 ( 1.831 -4.983 7.282) 9.012 1.795 ( 9.210 -3.687 -4.788) 11.016 1.933 ( 1.219 3.006 0.829) 3.348 2.005 ( 1.631 0.014 -2.033) 2.606 2.024 ( -0.156 -0.399 1.237) 1.309 2.090 ( 0.636 -4.352 1.753) 4.735 2.266 ( 0.549 -0.353 0.976) 1.174 2.356 ( -1.632 -0.101 1.373) 2.135 2.696 ( -1.080 1.126 0.852) 1.777 2.955 ( -4.371 2.288 0.351) 4.946 3.343 ( -4.179 3.984 -5.777) 8.168 3.652 ( 0.944 -0.981 0.407) 1.421 3.844 ( -5.891 -0.872 -1.021) 6.042 3.971 ( -0.159 -2.109 0.304) 2.136 4.690 ( 1.249 -0.010 0.449) 1.327 4.797 ( -1.587 0.565 -0.047) 1.685 5.779 ( 0.540 -0.045 0.344) 0.642 5.894 ( -1.002 0.267 -0.975) 1.424 10.421 ( -0.723 0.369 0.188) 0.833 10.637 ( -0.076 0.029 -0.732) 0.737 11.453 ( 2.869 -0.299 -1.097) 3.086 11.541 ( -2.292 0.623 1.393) 2.753 14.872 ( 0.341 -0.046 0.249) 0.425 15.103 ( 0.425 -0.052 -0.209) 0.476 15.195 ( -0.610 0.044 -0.710) 0.937 ======================= Grid point 105 (46/95) ======================= q-point: ( 0.38 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( 2.011 -0.000 -1.943) 2.796 1.010 ( 8.163 0.000 12.808) 15.188 1.025 ( 5.645 0.000 12.912) 14.092 1.403 ( 13.615 0.000 -0.365) 13.620 1.461 ( 4.862 -0.000 -11.481) 12.468 1.596 ( 10.247 0.000 1.598) 10.371 1.801 ( -4.019 0.000 6.244) 7.426 1.954 ( 1.455 0.000 1.423) 2.035 1.974 ( 0.508 -0.000 -1.724) 1.797 2.039 ( -1.429 -0.000 -2.663) 3.022 2.058 ( 1.052 0.000 3.486) 3.641 2.267 ( 0.481 0.000 1.712) 1.778 2.422 ( -4.964 0.000 2.334) 5.485 2.743 ( -2.522 0.000 0.911) 2.682 3.049 ( -5.755 -0.000 0.053) 5.756 3.334 ( 1.020 -0.000 -7.086) 7.159 3.639 ( 0.528 0.000 0.728) 0.900 3.887 ( -2.504 -0.000 -0.610) 2.578 3.977 ( -1.912 -0.000 -0.031) 1.912 4.676 ( 1.121 0.000 0.347) 1.174 4.818 ( -0.805 -0.000 -0.095) 0.811 5.782 ( -0.295 0.000 0.877) 0.925 5.892 ( 0.133 -0.000 -1.418) 1.424 10.436 ( -0.661 0.000 0.255) 0.709 10.631 ( -0.174 -0.000 -1.011) 1.026 11.393 ( 3.561 0.000 -1.014) 3.703 11.594 ( -2.522 0.000 1.110) 2.755 14.870 ( 0.309 0.000 0.347) 0.464 15.093 ( 0.477 -0.000 -0.273) 0.550 15.197 ( -0.607 -0.000 -0.750) 0.965 ======================= Grid point 107 (47/95) ======================= q-point: (-0.38 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( -0.000 4.596 0.000) 4.596 1.077 ( 0.000 -3.744 0.000) 3.744 1.087 ( -0.000 13.275 0.000) 13.275 1.273 ( -0.000 0.355 0.000) 0.355 1.361 ( -0.000 16.687 0.000) 16.687 1.650 ( -0.000 7.851 0.000) 7.851 1.849 ( 0.000 -5.217 0.000) 5.217 1.938 ( 0.000 -0.683 0.000) 0.683 1.955 ( -0.000 1.061 0.000) 1.061 2.057 ( -0.000 2.415 0.000) 2.415 2.162 ( -0.000 4.841 0.000) 4.841 2.286 ( -0.000 0.561 0.000) 0.561 2.522 ( 0.000 -3.620 0.000) 3.620 2.726 ( 0.000 -4.613 0.000) 4.613 3.067 ( 0.000 -4.334 0.000) 4.334 3.140 ( 0.000 -3.834 0.000) 3.834 3.683 ( -0.000 2.717 0.000) 2.717 3.953 ( 0.000 -4.755 0.000) 4.755 3.976 ( -0.000 4.226 0.000) 4.226 4.677 ( -0.000 1.017 0.000) 1.017 4.791 ( 0.000 -2.471 0.000) 2.471 5.799 ( 0.000 -0.204 0.000) 0.204 5.866 ( -0.000 0.006 0.000) 0.006 10.437 ( 0.000 -0.750 0.000) 0.750 10.622 ( 0.000 -0.158 0.000) 0.158 11.357 ( -0.000 2.290 0.000) 2.290 11.604 ( 0.000 -2.663 0.000) 2.663 14.872 ( -0.000 0.184 0.000) 0.184 15.087 ( -0.000 0.343 0.000) 0.343 15.197 ( 0.000 -0.192 0.000) 0.192 ======================= Grid point 113 (48/95) ======================= q-point: ( 0.25 0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( 2.759 -0.340 -2.706) 3.879 1.080 ( 3.675 -0.176 2.489) 4.442 1.251 ( 5.929 -0.746 6.439) 8.785 1.516 ( 0.185 5.309 -4.118) 6.721 1.619 ( -1.720 2.424 4.299) 5.227 1.824 ( 2.002 0.977 -1.899) 2.927 1.871 ( 1.134 2.812 1.708) 3.480 1.991 ( 3.662 -2.784 -4.222) 6.244 2.002 ( 1.052 -1.144 -1.204) 1.966 2.060 ( 3.020 -2.002 2.366) 4.327 2.174 ( 0.298 -2.496 2.200) 3.341 2.270 ( -1.410 -0.674 -0.067) 1.564 2.414 ( 4.281 -2.516 2.353) 5.495 2.713 ( 2.717 -2.430 1.169) 3.828 2.870 ( -3.748 1.590 -0.749) 4.140 3.143 ( -7.396 7.453 -4.048) 11.253 3.676 ( 0.623 -0.626 -0.123) 0.892 3.766 ( -5.416 -1.320 -0.629) 5.610 4.032 ( 2.600 -3.641 1.122) 4.612 4.708 ( 1.084 0.414 0.378) 1.221 4.765 ( -1.939 0.216 -0.108) 1.954 5.791 ( 0.552 0.100 0.598) 0.820 5.869 ( -1.047 -0.109 -0.925) 1.402 10.406 ( -0.690 0.333 0.007) 0.766 10.639 ( 0.852 0.033 -0.030) 0.853 11.482 ( 1.262 -0.174 -0.061) 1.276 11.514 ( -1.433 0.640 0.334) 1.605 14.876 ( -0.042 0.007 0.022) 0.048 15.108 ( 0.424 -0.014 -0.017) 0.424 15.186 ( -0.044 -0.154 -0.269) 0.313 ======================= Grid point 114 (49/95) ======================= q-point: ( 0.38 0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( 2.594 -1.000 -1.226) 3.038 1.091 ( 0.698 3.537 3.648) 5.129 1.222 ( 5.141 -2.597 10.357) 11.852 1.434 ( 7.508 2.846 -9.811) 12.678 1.706 ( 13.374 -9.779 -1.714) 16.656 1.722 ( 5.366 4.046 3.919) 7.780 1.821 ( -0.915 -2.314 3.727) 4.481 1.932 ( -0.965 0.203 -1.578) 1.861 1.958 ( 1.789 2.914 -1.645) 3.795 2.026 ( 0.949 -0.867 -0.024) 1.285 2.135 ( 1.618 -3.854 1.787) 4.546 2.277 ( -0.935 -0.745 0.371) 1.252 2.378 ( -1.928 -0.533 0.842) 2.171 2.713 ( -1.055 1.268 0.765) 1.818 2.956 ( -5.635 1.488 -0.066) 5.828 3.259 ( -2.359 4.008 -3.099) 5.588 3.657 ( 0.538 -0.852 0.157) 1.020 3.832 ( -5.564 -0.566 -0.391) 5.607 3.976 ( 0.722 -1.692 0.215) 1.851 4.696 ( 1.314 0.057 0.205) 1.331 4.796 ( -1.531 0.618 -0.048) 1.652 5.790 ( 0.378 0.009 0.678) 0.776 5.875 ( -0.839 0.064 -0.916) 1.244 10.423 ( -0.893 0.342 0.081) 0.960 10.628 ( 0.528 0.030 -0.315) 0.616 11.439 ( 3.183 -0.556 -0.478) 3.267 11.560 ( -2.457 0.852 0.619) 2.673 14.876 ( 0.149 -0.039 0.107) 0.187 15.100 ( 0.568 -0.070 -0.079) 0.578 15.185 ( -0.381 -0.024 -0.303) 0.487 ======================= Grid point 115 (50/95) ======================= q-point: (-0.50 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( 1.891 0.000 0.000) 1.891 1.197 ( -3.518 -0.000 -0.000) 3.518 1.200 ( 1.215 0.000 -0.000) 1.215 1.282 ( 11.010 0.000 0.000) 11.010 1.307 ( 21.960 0.000 0.000) 21.960 1.646 ( 9.045 0.000 0.000) 9.045 1.886 ( -3.589 -0.000 0.000) 3.589 1.932 ( -2.028 -0.000 0.000) 2.028 1.970 ( 1.620 0.000 0.000) 1.620 2.010 ( 0.161 0.000 0.000) 0.161 2.088 ( 1.239 0.000 0.000) 1.239 2.283 ( -0.124 -0.000 0.000) 0.124 2.448 ( -6.451 -0.000 0.000) 6.451 2.752 ( -2.135 -0.000 0.000) 2.135 3.045 ( -5.286 -0.000 0.000) 5.286 3.267 ( 2.178 0.000 0.000) 2.178 3.645 ( 0.309 0.000 0.000) 0.309 3.881 ( -2.443 -0.000 0.000) 2.443 3.977 ( -1.662 -0.000 0.000) 1.662 4.679 ( 1.141 0.000 0.000) 1.141 4.817 ( -0.776 -0.000 0.000) 0.776 5.793 ( -0.235 -0.000 0.000) 0.235 5.876 ( 0.090 0.000 0.000) 0.090 10.438 ( -0.729 -0.000 0.000) 0.729 10.622 ( 0.062 0.000 0.000) 0.062 11.384 ( 3.445 0.000 0.000) 3.445 11.604 ( -2.346 -0.000 0.000) 2.346 14.873 ( 0.222 0.000 0.000) 0.222 15.091 ( 0.543 0.000 0.000) 0.543 15.190 ( -0.512 -0.000 0.000) 0.512 ======================= Grid point 122 (51/95) ======================= q-point: ( 0.25 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( 1.539 1.653 -2.150) 3.117 1.123 ( 0.140 1.937 1.294) 2.334 1.296 ( -0.740 8.331 0.483) 8.377 1.396 ( -1.312 1.464 -1.102) 2.254 1.642 ( 1.912 0.319 4.544) 4.940 1.742 ( -1.078 4.377 -4.259) 6.202 1.909 ( 4.112 1.026 0.499) 4.268 1.987 ( -0.365 1.182 -0.892) 1.525 2.004 ( -0.976 -1.261 -1.520) 2.204 2.148 ( -0.386 0.408 2.661) 2.719 2.184 ( -0.079 -0.049 -1.425) 1.428 2.254 ( -0.574 -1.042 0.280) 1.222 2.458 ( -0.327 3.781 0.656) 3.851 2.789 ( -1.330 6.997 0.380) 7.132 2.811 ( -2.552 -1.109 -0.886) 2.920 2.973 ( -2.774 -7.438 -1.050) 8.007 3.681 ( 0.131 0.451 -0.329) 0.573 3.737 ( -2.755 -4.041 -0.221) 4.896 4.158 ( 7.082 -3.603 1.592) 8.104 4.715 ( 0.727 0.949 0.291) 1.230 4.741 ( -1.715 -0.911 -0.195) 1.952 5.799 ( 0.246 0.254 0.423) 0.551 5.857 ( -0.492 -0.737 -0.499) 1.016 10.396 ( -0.348 0.020 -0.069) 0.355 10.658 ( 1.511 -0.001 0.271) 1.535 11.481 ( -0.992 0.594 0.462) 1.245 11.499 ( -0.318 0.020 -0.465) 0.564 14.871 ( -0.418 0.131 -0.077) 0.444 15.113 ( 0.303 0.111 0.058) 0.328 15.193 ( 0.547 -0.485 0.032) 0.732 ======================= Grid point 123 (52/95) ======================= q-point: (-0.62 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 2.438 -0.051 -0.000) 2.438 1.101 ( 3.037 0.600 -0.000) 3.096 1.370 ( -0.785 -5.529 0.000) 5.585 1.404 ( 4.844 7.659 -0.000) 9.062 1.694 ( 1.243 7.178 -0.000) 7.285 1.783 ( -2.610 0.125 0.000) 2.613 1.896 ( 2.481 3.807 -0.000) 4.544 1.946 ( 3.534 -2.799 -0.000) 4.508 1.986 ( 0.337 -2.845 0.000) 2.865 2.086 ( 3.947 -2.922 -0.000) 4.910 2.195 ( 0.149 -0.914 0.000) 0.926 2.269 ( -2.300 -1.259 0.000) 2.623 2.437 ( 4.636 -2.627 -0.000) 5.329 2.725 ( 2.980 -2.596 -0.000) 3.952 2.863 ( -5.047 0.787 0.000) 5.108 3.103 ( -6.493 7.958 0.000) 10.270 3.674 ( 0.403 -0.583 -0.000) 0.708 3.760 ( -5.338 -1.337 0.000) 5.503 4.042 ( 3.364 -3.652 -0.000) 4.965 4.712 ( 1.191 0.478 -0.000) 1.284 4.764 ( -1.973 0.273 0.000) 1.992 5.799 ( 0.467 0.138 -0.000) 0.487 5.858 ( -0.993 -0.281 0.000) 1.032 10.406 ( -0.793 0.330 0.000) 0.859 10.639 ( 1.214 0.030 -0.000) 1.215 11.480 ( 1.788 -0.534 -0.000) 1.866 11.518 ( -1.963 1.080 0.000) 2.241 14.876 ( -0.149 0.013 0.000) 0.149 15.108 ( 0.497 -0.026 -0.000) 0.498 15.184 ( 0.096 -0.223 -0.000) 0.243 ======================= Grid point 131 (53/95) ======================= q-point: ( 0.25 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( -2.952 7.166 0.000) 7.750 1.046 ( -2.926 4.856 0.000) 5.669 1.078 ( -5.700 13.995 0.000) 15.111 1.450 ( 5.122 -2.179 -0.000) 5.566 1.606 ( -1.902 7.993 -0.000) 8.216 1.736 ( 3.205 -2.096 -0.000) 3.830 1.887 ( -6.141 7.005 0.000) 9.316 1.966 ( 2.734 1.610 -0.000) 3.173 1.977 ( -2.526 -0.495 0.000) 2.574 2.098 ( 0.479 4.556 -0.000) 4.581 2.146 ( -4.010 -0.342 0.000) 4.025 2.309 ( 2.970 -1.840 -0.000) 3.494 2.331 ( -3.856 9.502 0.000) 10.255 2.651 ( -1.552 3.657 0.000) 3.973 2.801 ( -1.606 -2.901 0.000) 3.315 3.092 ( -4.819 -11.794 0.000) 12.741 3.663 ( -0.318 1.606 -0.000) 1.637 3.789 ( 0.185 -6.345 0.000) 6.348 4.346 ( 12.138 -3.039 -0.000) 12.513 4.707 ( 0.282 1.555 -0.000) 1.581 4.742 ( -1.026 -2.298 0.000) 2.516 5.799 ( 0.086 0.263 -0.000) 0.276 5.864 ( 0.026 -1.124 0.000) 1.124 10.397 ( 0.172 -0.354 -0.000) 0.393 10.682 ( 1.536 -0.050 -0.000) 1.537 11.467 ( -0.377 0.158 0.000) 0.409 11.478 ( -2.111 0.405 0.000) 2.150 14.861 ( -0.553 0.247 0.000) 0.605 15.114 ( 0.118 0.260 -0.000) 0.285 15.212 ( 0.806 -0.752 -0.000) 1.102 ======================= Grid point 139 (54/95) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( -0.000 12.251 -0.000) 12.251 0.970 ( -0.000 15.410 -0.000) 15.410 1.013 ( -0.000 4.127 -0.000) 4.127 1.567 ( 0.000 -0.953 0.000) 0.953 1.627 ( -0.000 2.329 -0.000) 2.329 1.719 ( -0.000 23.945 -0.000) 23.945 1.750 ( 0.000 -3.599 0.000) 3.599 1.947 ( -0.000 0.311 -0.000) 0.311 1.996 ( -0.000 0.594 -0.000) 0.594 2.071 ( 0.000 -0.798 0.000) 0.798 2.201 ( -0.000 6.593 -0.000) 6.593 2.221 ( -0.000 10.161 -0.000) 10.161 2.355 ( 0.000 -1.753 0.000) 1.753 2.679 ( -0.000 0.146 -0.000) 0.146 2.777 ( 0.000 -3.777 0.000) 3.777 2.924 ( 0.000 -8.181 0.000) 8.181 3.660 ( -0.000 2.319 -0.000) 2.319 3.795 ( 0.000 -8.292 0.000) 8.292 4.570 ( 0.000 -9.443 0.000) 9.443 4.712 ( -0.000 2.099 -0.000) 2.099 4.723 ( 0.000 -3.358 0.000) 3.358 5.801 ( -0.000 0.198 -0.000) 0.198 5.866 ( 0.000 -1.240 0.000) 1.240 10.404 ( 0.000 -0.617 0.000) 0.617 10.706 ( 0.000 -0.105 0.000) 0.105 11.430 ( -0.000 2.241 -0.000) 2.241 11.462 ( 0.000 -0.437 0.000) 0.437 14.852 ( -0.000 0.333 -0.000) 0.333 15.116 ( -0.000 0.399 -0.000) 0.399 15.225 ( 0.000 -0.925 0.000) 0.925 ======================= Grid point 140 (55/95) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 0.065 7.154 3.484) 7.958 1.079 ( -1.164 5.483 -0.006) 5.606 1.184 ( -4.236 10.626 2.134) 11.637 1.500 ( 5.667 -1.877 0.327) 5.979 1.677 ( 0.378 5.061 -0.924) 5.159 1.716 ( -2.033 -2.388 -0.285) 3.149 1.949 ( -0.717 4.842 -1.563) 5.138 1.971 ( 0.825 3.783 0.738) 3.941 2.013 ( -1.161 4.894 0.346) 5.042 2.104 ( -2.521 -0.166 2.918) 3.860 2.208 ( 5.617 3.727 -0.379) 6.751 2.310 ( 1.882 -2.071 -0.917) 2.945 2.398 ( -3.698 7.705 0.157) 8.548 2.729 ( -0.174 10.533 0.136) 10.535 2.747 ( -1.163 -3.370 2.258) 4.220 2.867 ( -5.656 -9.996 0.467) 11.495 3.688 ( -0.693 -8.033 0.016) 8.063 3.690 ( 0.278 1.739 0.540) 1.842 4.373 ( 5.877 -9.737 -3.389) 11.867 4.690 ( -1.286 -2.833 -0.107) 3.114 4.735 ( 0.395 1.769 -0.138) 1.818 5.803 ( 0.060 0.253 -0.227) 0.345 5.851 ( -0.001 -1.072 0.238) 1.098 10.395 ( 0.167 -0.403 0.079) 0.444 10.695 ( 0.865 -0.084 -0.679) 1.103 11.459 ( -0.400 -0.049 0.027) 0.404 11.469 ( -1.205 1.340 0.361) 1.838 14.860 ( -0.296 0.285 0.186) 0.452 15.119 ( 0.120 0.338 -0.120) 0.378 15.209 ( 0.416 -0.786 -0.207) 0.913 ======================= Grid point 141 (56/95) ======================= q-point: ( 0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( 2.935 1.739 3.190) 4.671 1.164 ( 1.377 4.456 0.808) 4.733 1.358 ( -0.679 2.639 0.803) 2.841 1.430 ( -0.333 0.667 3.011) 3.102 1.645 ( 2.454 2.268 -5.007) 6.020 1.807 ( -2.287 5.283 2.299) 6.199 1.951 ( 1.651 1.249 -2.025) 2.896 2.009 ( -0.257 1.719 0.936) 1.974 2.075 ( 3.574 3.298 2.419) 5.432 2.127 ( 0.436 -0.569 -1.622) 1.774 2.190 ( 0.208 -0.769 0.104) 0.804 2.240 ( 1.900 -1.691 0.331) 2.565 2.486 ( -0.038 2.731 -1.549) 3.140 2.756 ( -1.912 -5.089 1.140) 5.555 2.795 ( -2.230 -6.566 2.349) 7.322 2.948 ( -3.751 14.611 0.745) 15.103 3.628 ( -3.770 -5.389 0.398) 6.589 3.704 ( 1.085 0.757 0.777) 1.535 4.145 ( 4.861 -7.960 -3.490) 9.958 4.688 ( -2.746 -1.507 -0.238) 3.141 4.742 ( 0.886 1.062 -0.291) 1.413 5.802 ( 0.191 0.284 -0.399) 0.525 5.847 ( -0.414 -0.648 0.775) 1.091 10.393 ( -0.187 -0.064 0.244) 0.314 10.672 ( 1.205 -0.034 -0.980) 1.554 11.466 ( -1.012 -0.129 -0.496) 1.134 11.501 ( -0.588 0.805 0.488) 1.110 14.869 ( -0.343 0.166 0.259) 0.460 15.119 ( 0.292 0.194 -0.165) 0.387 15.193 ( 0.420 -0.452 -0.131) 0.631 ======================= Grid point 142 (57/95) ======================= q-point: (-0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( 3.961 0.124 2.851) 4.881 1.135 ( 6.918 0.546 -0.453) 6.954 1.304 ( 6.934 -0.250 -0.500) 6.957 1.518 ( -6.180 -0.708 -1.447) 6.387 1.647 ( 1.104 6.638 -2.117) 7.054 1.899 ( 3.842 1.894 -4.945) 6.542 1.914 ( 0.932 2.751 3.845) 4.818 2.007 ( 0.784 -1.454 0.556) 1.743 2.059 ( 3.918 -0.351 -3.098) 5.007 2.090 ( 2.617 0.513 1.035) 2.861 2.118 ( 2.592 -3.445 1.167) 4.466 2.253 ( -1.172 -0.551 1.561) 2.028 2.435 ( 5.432 -1.070 -3.138) 6.364 2.682 ( -0.910 -3.406 0.517) 3.563 2.850 ( -3.355 0.420 2.807) 4.394 3.172 ( -5.642 7.265 1.996) 9.413 3.661 ( -6.356 -1.828 0.713) 6.652 3.693 ( 1.589 -0.163 0.608) 1.710 3.993 ( 1.648 -4.217 -2.323) 5.089 4.715 ( -1.978 -0.110 -0.483) 2.039 4.737 ( -0.153 0.153 -0.248) 0.329 5.797 ( 0.511 0.165 -0.301) 0.616 5.860 ( -1.044 -0.162 1.018) 1.467 10.401 ( -0.541 0.119 0.232) 0.600 10.649 ( 0.827 0.005 -0.721) 1.097 11.474 ( -1.308 -0.004 -1.367) 1.892 11.515 ( 0.326 0.252 0.900) 0.989 14.876 ( -0.097 0.046 0.167) 0.198 15.114 ( 0.385 0.060 -0.080) 0.398 15.186 ( 0.024 -0.126 0.165) 0.209 ======================= Grid point 143 (58/95) ======================= q-point: (-0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( 4.257 0.000 2.447) 4.910 1.004 ( 8.704 -0.000 -4.466) 9.783 1.156 ( 11.277 0.000 -3.615) 11.843 1.563 ( -4.570 -0.000 -5.054) 6.814 1.706 ( 13.175 -0.000 -9.451) 16.214 1.707 ( 0.064 0.000 5.116) 5.116 1.943 ( 0.235 -0.000 -1.537) 1.555 1.954 ( 7.310 0.000 3.416) 8.069 1.993 ( 0.803 -0.000 -3.893) 3.975 2.048 ( 1.987 0.000 -0.260) 2.004 2.089 ( 3.182 0.000 4.339) 5.380 2.268 ( 0.041 0.000 0.538) 0.539 2.341 ( 1.915 -0.000 -2.181) 2.903 2.689 ( -0.725 0.000 0.852) 1.119 2.917 ( -3.185 -0.000 0.678) 3.256 3.330 ( -7.095 0.000 3.763) 8.032 3.666 ( 2.008 0.000 0.007) 2.008 3.754 ( -6.857 -0.000 0.785) 6.901 3.944 ( -0.264 -0.000 -1.317) 1.343 4.705 ( 1.329 -0.000 -0.550) 1.438 4.768 ( -2.854 -0.000 -0.141) 2.857 5.788 ( 0.734 0.000 0.107) 0.742 5.884 ( -1.359 0.000 0.710) 1.533 10.412 ( -0.648 -0.000 0.060) 0.651 10.640 ( -0.067 -0.000 -0.051) 0.084 11.475 ( -0.493 -0.000 -1.359) 1.445 11.519 ( 0.148 0.000 0.853) 0.865 14.875 ( 0.298 0.000 -0.042) 0.301 15.109 ( 0.355 0.000 0.088) 0.365 15.192 ( -0.536 0.000 0.506) 0.737 ======================= Grid point 148 (59/95) ======================= q-point: ( 0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( -0.000 10.516 8.647) 13.615 1.010 ( -0.000 4.542 -0.544) 4.574 1.014 ( -0.000 14.307 4.883) 15.117 1.541 ( 0.000 4.701 -1.407) 4.907 1.608 ( 0.000 3.010 -1.994) 3.610 1.746 ( 0.000 -3.818 -0.675) 3.877 1.774 ( -0.000 15.484 4.543) 16.137 1.950 ( -0.000 2.486 0.670) 2.575 1.972 ( 0.000 0.043 -1.689) 1.690 2.123 ( -0.000 0.052 4.677) 4.677 2.195 ( -0.000 5.034 -0.736) 5.087 2.231 ( -0.000 9.346 1.169) 9.419 2.352 ( 0.000 -1.481 -0.059) 1.482 2.665 ( 0.000 0.633 -1.060) 1.235 2.837 ( -0.000 -5.325 5.565) 7.702 2.934 ( 0.000 -8.054 1.114) 8.130 3.671 ( -0.000 2.217 1.210) 2.526 3.793 ( 0.000 -8.200 -0.200) 8.203 4.482 ( 0.000 -6.759 -9.518) 11.674 4.711 ( -0.000 1.959 -0.091) 1.961 4.722 ( 0.000 -3.390 -0.199) 3.396 5.798 ( 0.000 0.244 -0.289) 0.378 5.866 ( 0.000 -1.055 0.002) 1.055 10.404 ( 0.000 -0.527 0.055) 0.530 10.694 ( 0.000 -0.109 -1.376) 1.380 11.430 ( -0.000 2.383 0.055) 2.384 11.476 ( -0.000 -1.271 1.454) 1.931 14.856 ( -0.000 0.326 0.388) 0.506 15.113 ( 0.000 0.409 -0.258) 0.484 15.220 ( 0.000 -0.827 -0.565) 1.001 ======================= Grid point 149 (60/95) ======================= q-point: ( 0.50 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( 1.210 3.549 4.260) 5.676 1.091 ( 0.127 8.864 2.390) 9.181 1.240 ( -4.746 8.543 3.770) 10.475 1.514 ( 6.316 0.979 1.615) 6.592 1.648 ( 4.453 1.504 -2.099) 5.147 1.716 ( -4.827 1.828 0.468) 5.183 1.926 ( -1.107 2.292 -0.824) 2.675 1.976 ( -1.900 1.426 -0.039) 2.376 2.030 ( -0.361 5.160 1.297) 5.332 2.168 ( 1.462 -0.065 2.610) 2.992 2.198 ( 0.954 1.080 0.059) 1.442 2.294 ( 3.522 0.750 -0.203) 3.607 2.402 ( -3.129 5.240 0.344) 6.113 2.731 ( -1.046 11.074 -0.005) 11.124 2.803 ( 0.188 -3.429 3.487) 4.894 2.886 ( -4.720 -9.878 1.770) 11.090 3.688 ( -0.830 -7.832 0.093) 7.876 3.707 ( 0.340 1.619 1.469) 2.212 4.271 ( 4.550 -7.243 -7.816) 11.586 4.686 ( -1.336 -2.885 -0.316) 3.195 4.730 ( 0.318 1.552 -0.320) 1.616 5.798 ( 0.224 0.349 -0.265) 0.492 5.858 ( -0.266 -0.813 0.452) 0.968 10.398 ( 0.120 -0.302 0.326) 0.460 10.674 ( 0.622 -0.088 -1.713) 1.824 11.462 ( -0.106 0.220 0.298) 0.386 11.477 ( -1.112 0.488 0.408) 1.281 14.865 ( -0.230 0.272 0.465) 0.585 15.116 ( 0.078 0.355 -0.303) 0.473 15.203 ( 0.308 -0.616 -0.493) 0.847 ======================= Grid point 150 (61/95) ======================= q-point: ( 0.62 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( 2.837 1.487 1.620) 3.589 1.202 ( 4.020 5.836 3.604) 7.950 1.379 ( 0.958 0.887 1.418) 1.927 1.473 ( 0.006 -0.320 1.622) 1.653 1.563 ( 5.647 5.052 -3.600) 8.389 1.837 ( -1.670 5.168 0.667) 5.472 1.937 ( 0.119 0.154 0.684) 0.711 2.014 ( -0.424 -0.056 -0.514) 0.669 2.054 ( -0.355 -1.007 -3.121) 3.298 2.126 ( 2.152 0.802 -0.225) 2.307 2.207 ( 2.763 -0.840 2.483) 3.809 2.267 ( 0.760 0.009 2.386) 2.505 2.459 ( 1.040 1.410 -1.640) 2.400 2.760 ( 0.429 -7.024 -0.362) 7.047 2.846 ( -0.965 -0.380 3.024) 3.196 2.969 ( -6.657 11.249 1.523) 13.160 3.637 ( -3.849 -5.008 0.616) 6.346 3.722 ( 1.426 0.524 1.271) 1.981 4.070 ( 3.098 -6.254 -4.742) 8.438 4.683 ( -2.781 -1.559 -0.336) 3.206 4.735 ( 0.718 0.843 -0.517) 1.222 5.797 ( 0.286 0.362 -0.092) 0.470 5.860 ( -0.535 -0.409 0.746) 1.005 10.399 ( -0.070 -0.007 0.436) 0.442 10.649 ( 0.595 -0.038 -1.492) 1.606 11.456 ( -0.561 -0.863 -0.646) 1.215 11.510 ( -0.666 1.165 0.548) 1.449 14.875 ( -0.174 0.152 0.375) 0.441 15.115 ( 0.176 0.215 -0.220) 0.354 15.190 ( 0.173 -0.283 -0.195) 0.385 ======================= Grid point 151 (62/95) ======================= q-point: (-0.25 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( 4.033 0.820 1.670) 4.442 1.144 ( 11.419 -0.498 1.328) 11.506 1.294 ( 10.715 -0.315 -1.147) 10.780 1.465 ( -3.235 0.582 -2.900) 4.384 1.644 ( -0.974 7.813 0.535) 7.891 1.822 ( 5.311 -1.603 -3.758) 6.701 1.935 ( 0.681 -0.151 -1.185) 1.375 1.956 ( 1.083 -3.212 -5.277) 6.272 2.044 ( 1.205 2.048 1.804) 2.983 2.120 ( 1.117 -2.288 2.896) 3.856 2.177 ( 4.037 0.520 3.611) 5.441 2.276 ( 0.429 -0.486 1.128) 1.301 2.378 ( 5.451 -1.299 -3.387) 6.548 2.695 ( -0.463 -1.646 0.840) 1.905 2.890 ( -1.328 0.664 1.758) 2.301 3.208 ( -8.226 6.122 1.883) 10.426 3.674 ( -6.191 -1.709 0.793) 6.471 3.704 ( 2.155 -0.278 0.579) 2.249 3.952 ( 0.285 -3.621 -2.196) 4.245 4.709 ( -1.496 -0.091 -0.186) 1.510 4.729 ( -0.876 -0.021 -0.609) 1.067 5.797 ( 0.406 0.174 0.189) 0.480 5.874 ( -0.866 -0.002 0.613) 1.061 10.406 ( -0.273 0.147 0.308) 0.437 10.635 ( -0.062 -0.004 -0.843) 0.845 11.449 ( -0.970 -0.451 -1.446) 1.799 11.531 ( 0.094 0.542 0.950) 1.098 14.879 ( 0.150 0.038 0.168) 0.228 15.113 ( 0.212 0.076 -0.048) 0.230 15.189 ( -0.315 -0.028 0.148) 0.349 ======================= Grid point 152 (63/95) ======================= q-point: (-0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( 14.269 0.000 -2.719) 14.526 0.974 ( 5.180 0.000 2.219) 5.635 1.096 ( 13.423 0.000 -3.484) 13.867 1.501 ( -2.835 -0.000 -2.062) 3.506 1.570 ( 16.107 -0.000 -5.588) 17.049 1.790 ( -3.125 0.000 4.026) 5.097 1.861 ( 0.137 -0.000 -6.052) 6.054 1.912 ( 0.384 -0.000 -1.843) 1.883 2.040 ( 1.941 0.000 -0.521) 2.010 2.066 ( 8.993 0.000 4.562) 10.083 2.148 ( 4.226 0.000 2.442) 4.881 2.273 ( 0.971 0.000 0.112) 0.977 2.303 ( -0.466 -0.000 -2.026) 2.078 2.714 ( -0.728 0.000 1.764) 1.908 2.918 ( -0.960 -0.000 -0.479) 1.073 3.385 ( -9.017 -0.000 2.362) 9.321 3.665 ( 2.696 0.000 -0.032) 2.697 3.766 ( -6.831 -0.000 0.546) 6.853 3.925 ( -1.193 -0.000 -0.839) 1.458 4.697 ( 1.342 0.000 -0.316) 1.379 4.764 ( -3.087 -0.000 -0.197) 3.094 5.795 ( 0.383 0.000 0.551) 0.671 5.890 ( -0.891 -0.000 0.042) 0.892 10.414 ( -0.350 -0.000 0.079) 0.359 10.638 ( -0.989 -0.000 -0.132) 0.998 11.447 ( -1.066 -0.000 -1.498) 1.838 11.540 ( 0.412 0.000 1.188) 1.257 14.875 ( 0.545 0.000 -0.027) 0.546 15.111 ( 0.213 0.000 0.061) 0.221 15.200 ( -0.889 0.000 0.366) 0.962 ======================= Grid point 153 (64/95) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 16.664 0.000 -0.000) 16.664 1.005 ( 3.890 0.000 -0.000) 3.890 1.051 ( 15.462 0.000 -0.000) 15.462 1.485 ( -1.969 -0.000 0.000) 1.969 1.524 ( 17.818 0.000 -0.000) 17.818 1.803 ( -0.593 -0.000 0.000) 0.593 1.830 ( -4.828 -0.000 0.000) 4.828 1.891 ( 1.129 0.000 -0.000) 1.129 2.035 ( 1.931 0.000 -0.000) 1.931 2.109 ( 11.206 0.000 -0.000) 11.206 2.170 ( 4.719 0.000 -0.000) 4.719 2.274 ( 0.748 0.000 -0.000) 0.748 2.282 ( -2.096 -0.000 0.000) 2.096 2.733 ( -1.559 -0.000 0.000) 1.559 2.911 ( 0.561 0.000 -0.000) 0.561 3.406 ( -9.711 -0.000 0.000) 9.711 3.665 ( 2.996 0.000 -0.000) 2.996 3.771 ( -6.826 -0.000 0.000) 6.826 3.918 ( -1.576 -0.000 0.000) 1.576 4.695 ( 1.382 0.000 -0.000) 1.382 4.762 ( -3.223 -0.000 0.000) 3.223 5.801 ( 0.119 0.000 -0.000) 0.119 5.890 ( -0.543 -0.000 0.000) 0.543 10.414 ( -0.211 -0.000 0.000) 0.211 10.637 ( -1.372 -0.000 0.000) 1.372 11.433 ( -0.966 -0.000 0.000) 0.966 11.551 ( 0.127 0.000 -0.000) 0.127 14.875 ( 0.645 0.000 -0.000) 0.645 15.111 ( 0.171 0.000 -0.000) 0.171 15.203 ( -1.047 -0.000 0.000) 1.047 ======================= Grid point 157 (65/95) ======================= q-point: ( 0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( 0.000 4.781 -1.627) 5.050 1.007 ( -0.000 8.543 7.692) 11.495 1.121 ( -0.000 11.185 6.981) 13.185 1.564 ( -0.000 5.399 4.736) 7.182 1.566 ( 0.000 5.659 -2.712) 6.276 1.729 ( 0.000 -4.205 -1.005) 4.324 1.818 ( -0.000 10.026 0.032) 10.026 1.947 ( 0.000 -0.380 -1.325) 1.378 1.988 ( -0.000 5.388 3.536) 6.444 2.169 ( 0.000 1.660 -2.523) 3.020 2.208 ( -0.000 0.770 4.854) 4.915 2.257 ( -0.000 7.399 1.672) 7.586 2.364 ( -0.000 -0.844 1.677) 1.877 2.650 ( 0.000 0.954 -0.641) 1.149 2.925 ( -0.000 -6.395 3.807) 7.443 2.959 ( -0.000 -7.757 1.588) 7.918 3.699 ( -0.000 2.087 2.012) 2.899 3.790 ( 0.000 -7.961 -0.203) 7.963 4.288 ( 0.000 -2.456 -11.786) 12.039 4.709 ( -0.000 1.630 -0.079) 1.631 4.717 ( 0.000 -3.468 -0.346) 3.485 5.795 ( 0.000 0.212 -0.059) 0.221 5.866 ( 0.000 -0.613 -0.002) 0.613 10.407 ( -0.000 -0.471 0.394) 0.614 10.663 ( 0.000 -0.129 -2.029) 2.033 11.431 ( -0.000 2.729 0.078) 2.730 11.501 ( -0.000 -2.510 1.222) 2.791 14.864 ( -0.000 0.304 0.580) 0.655 15.108 ( 0.000 0.437 -0.396) 0.590 15.208 ( 0.000 -0.591 -0.786) 0.984 ======================= Grid point 158 (66/95) ======================= q-point: ( 0.62 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 1.590 4.371 -1.259) 4.819 1.164 ( 0.908 8.550 4.101) 9.526 1.297 ( -4.368 4.900 2.616) 7.066 1.573 ( 7.004 2.913 5.366) 9.292 1.614 ( 6.878 0.491 -1.713) 7.106 1.733 ( -4.014 4.686 1.357) 6.318 1.923 ( -1.888 1.147 0.483) 2.261 1.966 ( -4.075 1.643 -1.192) 4.552 2.053 ( 1.099 1.455 1.237) 2.204 2.126 ( 0.942 -1.006 -4.531) 4.736 2.256 ( 0.083 0.228 3.899) 3.907 2.309 ( 3.750 2.401 1.405) 4.669 2.410 ( -2.466 2.382 0.572) 3.476 2.729 ( -1.570 10.485 -0.045) 10.602 2.854 ( 0.549 -4.452 2.515) 5.142 2.916 ( -2.817 -7.187 1.163) 7.807 3.691 ( -0.981 -7.404 0.176) 7.471 3.737 ( 0.653 1.443 1.944) 2.507 4.133 ( 2.523 -4.450 -7.572) 9.138 4.680 ( -1.433 -2.975 -0.378) 3.324 4.725 ( 0.322 1.252 -0.324) 1.332 5.796 ( 0.260 0.370 0.069) 0.458 5.864 ( -0.379 -0.406 0.307) 0.634 10.406 ( 0.125 -0.225 0.480) 0.544 10.642 ( 0.274 -0.111 -1.806) 1.830 11.468 ( 0.061 -0.222 0.377) 0.441 11.481 ( -0.870 0.365 0.075) 0.946 14.874 ( -0.126 0.247 0.489) 0.562 15.110 ( -0.002 0.386 -0.321) 0.502 15.194 ( 0.166 -0.378 -0.488) 0.639 ======================= Grid point 159 (67/95) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( 3.093 3.688 -0.435) 4.833 1.261 ( 4.285 5.843 2.469) 7.655 1.396 ( -0.806 0.326 0.497) 1.001 1.466 ( 7.376 -2.559 -1.866) 8.027 1.568 ( 4.724 4.892 3.911) 7.845 1.819 ( 2.033 5.241 -2.653) 6.216 1.946 ( 0.625 -0.818 -0.863) 1.343 2.003 ( 0.386 -4.401 -0.311) 4.428 2.029 ( -2.159 0.225 0.866) 2.337 2.109 ( -2.244 1.612 -1.170) 3.000 2.257 ( 3.917 0.310 2.590) 4.706 2.304 ( 0.943 0.216 1.656) 1.918 2.431 ( 2.077 -0.207 -1.491) 2.565 2.753 ( 1.559 -5.226 -0.339) 5.464 2.889 ( -0.115 0.701 1.909) 2.037 2.990 ( -8.294 9.327 0.824) 12.508 3.647 ( -3.933 -4.649 0.475) 6.108 3.744 ( 2.204 0.421 1.133) 2.514 3.998 ( 1.014 -4.877 -3.338) 5.996 4.678 ( -3.000 -1.630 -0.219) 3.422 4.726 ( 0.750 0.671 -0.444) 1.100 5.799 ( 0.215 0.333 0.186) 0.438 5.870 ( -0.472 -0.096 0.364) 0.604 10.407 ( 0.082 0.050 0.376) 0.389 10.626 ( -0.018 -0.064 -1.133) 1.135 11.445 ( -0.185 -1.628 -0.516) 1.718 11.518 ( -0.716 1.609 0.386) 1.803 14.881 ( 0.007 0.135 0.273) 0.305 15.112 ( 0.029 0.242 -0.147) 0.285 15.187 ( -0.060 -0.115 -0.144) 0.194 ======================= Grid point 160 (68/95) ======================= q-point: (-0.12 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( 4.787 3.044 0.365) 5.685 1.166 ( 12.796 -2.576 0.801) 13.077 1.266 ( 12.729 -1.163 -1.462) 12.866 1.440 ( -2.216 1.914 -0.337) 2.948 1.667 ( -0.435 6.384 2.548) 6.887 1.753 ( 7.702 1.443 -4.469) 9.021 1.899 ( -0.060 -7.668 -1.048) 7.740 1.912 ( 0.330 -1.073 -1.024) 1.519 2.059 ( 2.169 1.526 0.165) 2.657 2.184 ( -2.653 0.312 3.436) 4.352 2.218 ( 4.067 0.884 0.918) 4.262 2.291 ( 3.791 -1.644 0.760) 4.201 2.322 ( 5.009 -1.303 -2.769) 5.870 2.706 ( -0.872 -0.601 0.394) 1.130 2.910 ( 0.220 0.791 0.578) 1.004 3.231 ( -9.709 5.563 0.743) 11.214 3.685 ( -6.421 -1.744 0.378) 6.664 3.711 ( 3.118 -0.184 0.201) 3.130 3.925 ( -0.847 -3.353 -0.872) 3.566 4.709 ( -1.117 -0.082 0.299) 1.159 4.718 ( -1.436 -0.122 -0.645) 1.579 5.801 ( 0.185 0.156 0.198) 0.312 5.880 ( -0.576 0.119 0.159) 0.609 10.410 ( -0.060 0.179 0.153) 0.243 10.623 ( -0.693 -0.026 -0.391) 0.796 11.430 ( -0.630 -0.774 -0.632) 1.182 11.544 ( -0.206 0.765 0.419) 0.897 14.881 ( 0.327 0.032 0.070) 0.336 15.113 ( 0.092 0.085 -0.014) 0.126 15.191 ( -0.560 0.044 0.061) 0.565 ======================= Grid point 166 (69/95) ======================= q-point: ( 0.62 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( 0.000 4.766 -1.715) 5.066 1.097 ( 0.000 7.062 3.067) 7.699 1.234 ( 0.000 5.756 5.584) 8.019 1.519 ( -0.000 11.336 -2.564) 11.622 1.694 ( 0.000 3.472 9.251) 9.881 1.717 ( 0.000 -4.665 -0.397) 4.682 1.798 ( 0.000 11.297 -1.499) 11.396 1.925 ( 0.000 -0.846 -1.164) 1.439 2.028 ( 0.000 4.153 -0.505) 4.183 2.117 ( 0.000 -0.803 -2.372) 2.504 2.278 ( 0.000 1.049 3.065) 3.240 2.282 ( -0.000 5.585 1.148) 5.701 2.408 ( 0.000 -1.486 2.892) 3.252 2.645 ( 0.000 1.241 0.095) 1.245 2.955 ( -0.000 -5.033 0.033) 5.033 2.983 ( -0.000 -7.479 1.127) 7.564 3.735 ( 0.000 2.215 1.995) 2.981 3.787 ( -0.000 -7.694 -0.083) 7.695 4.114 ( -0.000 -0.287 -7.759) 7.764 4.708 ( 0.000 1.337 -0.053) 1.338 4.711 ( 0.000 -3.549 -0.292) 3.561 5.796 ( -0.000 0.147 0.111) 0.185 5.866 ( -0.000 -0.180 -0.005) 0.181 10.415 ( 0.000 -0.477 0.413) 0.631 10.631 ( 0.000 -0.171 -1.488) 1.497 11.433 ( -0.000 3.078 0.056) 3.079 11.516 ( 0.000 -3.236 0.515) 3.277 14.874 ( 0.000 0.275 0.437) 0.516 15.101 ( 0.000 0.470 -0.307) 0.561 15.196 ( -0.000 -0.354 -0.550) 0.654 ======================= Grid point 167 (70/95) ======================= q-point: ( 0.75 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( 1.797 5.635 -1.070) 6.010 1.208 ( 0.977 7.976 1.164) 8.120 1.327 ( -4.240 1.467 0.856) 4.567 1.592 ( 8.450 1.952 -0.675) 8.698 1.673 ( 3.610 5.304 4.816) 8.022 1.748 ( 3.957 2.286 0.056) 4.570 1.936 ( -3.561 0.998 -1.342) 3.934 1.954 ( -5.147 2.240 2.830) 6.286 2.031 ( -0.641 2.142 -4.685) 5.191 2.079 ( 0.324 -3.638 0.261) 3.662 2.307 ( 0.677 0.723 1.908) 2.150 2.325 ( 3.005 2.350 0.194) 3.820 2.420 ( -1.601 -0.138 0.428) 1.663 2.731 ( -1.602 9.522 0.147) 9.657 2.891 ( -0.555 -5.873 1.669) 6.131 2.918 ( -0.675 -3.617 -0.690) 3.744 3.694 ( -1.069 -7.103 0.098) 7.184 3.767 ( 1.303 1.503 1.173) 2.309 4.035 ( 0.733 -3.039 -3.290) 4.538 4.675 ( -1.521 -3.042 -0.174) 3.405 4.720 ( 0.371 1.043 -0.137) 1.115 5.798 ( 0.145 0.308 0.118) 0.361 5.868 ( -0.294 -0.066 0.085) 0.313 10.412 ( 0.164 -0.189 0.238) 0.345 10.618 ( 0.024 -0.145 -0.775) 0.789 11.474 ( 0.201 -2.073 0.202) 2.093 11.480 ( -0.786 1.935 -0.075) 2.090 14.880 ( -0.045 0.226 0.211) 0.312 15.106 ( -0.076 0.412 -0.139) 0.442 15.188 ( 0.074 -0.209 -0.202) 0.300 ======================= Grid point 168 (71/95) ======================= q-point: (-0.12 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( 3.259 4.880 -0.000) 5.868 1.281 ( 4.035 5.854 -0.000) 7.110 1.400 ( -2.920 -0.134 0.000) 2.923 1.446 ( 10.535 -1.855 -0.000) 10.697 1.625 ( 5.023 1.130 -0.000) 5.148 1.778 ( 4.628 7.108 -0.000) 8.482 1.931 ( 0.582 -1.587 -0.000) 1.690 2.002 ( 0.388 -7.225 0.000) 7.235 2.050 ( -0.029 2.787 -0.000) 2.787 2.094 ( -6.519 1.882 0.000) 6.786 2.282 ( 4.274 0.437 -0.000) 4.296 2.319 ( 0.882 0.614 -0.000) 1.075 2.416 ( 2.657 -1.266 -0.000) 2.943 2.750 ( 1.750 -4.648 -0.000) 4.966 2.906 ( 0.429 0.787 -0.000) 0.896 2.997 ( -8.981 9.116 0.000) 12.797 3.651 ( -3.976 -4.509 0.000) 6.012 3.755 ( 2.812 0.457 -0.000) 2.849 3.967 ( -0.092 -4.445 0.000) 4.446 4.676 ( -3.162 -1.666 0.000) 3.574 4.722 ( 0.837 0.611 -0.000) 1.036 5.801 ( 0.149 0.284 -0.000) 0.321 5.873 ( -0.405 0.061 0.000) 0.409 10.410 ( 0.155 0.078 -0.000) 0.174 10.615 ( -0.273 -0.084 0.000) 0.286 11.440 ( -0.036 -1.935 0.000) 1.935 11.522 ( -0.742 1.796 0.000) 1.943 14.883 ( 0.086 0.127 -0.000) 0.153 15.111 ( -0.040 0.254 -0.000) 0.257 15.186 ( -0.153 -0.045 0.000) 0.159 ======================= Grid point 175 (72/95) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( -0.000 4.350 0.000) 4.350 1.122 ( -0.000 6.562 0.000) 6.562 1.288 ( -0.000 0.737 0.000) 0.737 1.493 ( -0.000 16.653 0.000) 16.653 1.714 ( 0.000 -4.842 0.000) 4.842 1.782 ( -0.000 11.874 0.000) 11.874 1.807 ( -0.000 3.754 0.000) 3.754 1.913 ( 0.000 -1.172 0.000) 1.172 1.987 ( -0.000 1.180 -0.000) 1.180 2.106 ( -0.000 0.067 0.000) 0.067 2.292 ( -0.000 5.088 0.000) 5.088 2.306 ( -0.000 0.901 0.000) 0.901 2.437 ( 0.000 -2.582 0.000) 2.582 2.648 ( -0.000 1.418 0.000) 1.418 2.949 ( 0.000 -3.608 0.000) 3.608 2.993 ( 0.000 -7.371 0.000) 7.371 3.756 ( -0.000 2.443 0.000) 2.443 3.787 ( 0.000 -7.576 -0.000) 7.576 4.043 ( -0.000 0.041 0.000) 0.041 4.708 ( -0.000 1.220 0.000) 1.220 4.708 ( 0.000 -3.583 0.000) 3.583 5.797 ( -0.000 0.128 0.000) 0.128 5.866 ( 0.000 -0.004 0.000) 0.004 10.419 ( 0.000 -0.478 0.000) 0.478 10.618 ( 0.000 -0.194 0.000) 0.194 11.433 ( -0.000 3.224 0.000) 3.224 11.520 ( 0.000 -3.470 0.000) 3.470 14.878 ( -0.000 0.261 0.000) 0.261 15.098 ( -0.000 0.485 0.000) 0.485 15.191 ( 0.000 -0.254 0.000) 0.254 ======================= Grid point 181 (73/95) ======================= q-point: ( 0.38 0.62 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 3.968 0.000 -2.235) 4.554 1.090 ( 2.942 0.000 4.969) 5.774 1.220 ( 6.429 -0.000 3.687) 7.411 1.595 ( -1.975 0.000 -3.808) 4.290 1.697 ( 1.050 0.000 6.525) 6.608 1.846 ( 8.651 0.000 -5.992) 10.524 1.857 ( 10.138 0.000 7.054) 12.351 1.937 ( -0.295 0.000 -3.869) 3.880 2.028 ( 2.648 -0.000 -1.199) 2.907 2.047 ( 1.834 0.000 -0.398) 1.876 2.092 ( 1.047 0.000 4.718) 4.833 2.255 ( -1.508 0.000 -0.913) 1.763 2.373 ( 3.500 0.000 1.420) 3.777 2.690 ( -1.820 0.000 0.848) 2.008 2.896 ( -5.103 0.000 -1.619) 5.354 3.267 ( -4.532 0.000 -3.114) 5.499 3.665 ( 1.388 0.000 -0.032) 1.388 3.742 ( -6.899 -0.000 -0.566) 6.922 3.965 ( 0.657 0.000 1.017) 1.210 4.715 ( 1.458 -0.000 0.483) 1.536 4.769 ( -2.780 0.000 -0.022) 2.780 5.793 ( 0.730 0.000 0.604) 0.948 5.867 ( -1.417 0.000 -1.142) 1.820 10.412 ( -0.904 0.000 -0.007) 0.904 10.640 ( 0.830 0.000 -0.036) 0.830 11.479 ( 2.012 -0.000 -0.528) 2.080 11.523 ( -2.170 0.000 0.909) 2.353 14.876 ( 0.044 -0.000 0.032) 0.054 15.108 ( 0.530 0.000 -0.038) 0.532 15.184 ( -0.202 -0.000 -0.374) 0.425 ======================= Grid point 190 (74/95) ======================= q-point: ( 0.38 0.75 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( 3.898 0.602 -1.451) 4.203 1.150 ( 3.272 0.644 0.739) 3.416 1.321 ( 3.370 -1.836 1.112) 3.996 1.500 ( -5.200 2.623 -1.855) 6.112 1.722 ( -1.320 3.355 4.806) 6.008 1.844 ( 1.958 3.223 -3.433) 5.100 1.962 ( 4.728 -1.949 -1.895) 5.453 1.982 ( 3.862 4.286 2.780) 6.404 2.037 ( 2.585 3.688 -2.480) 5.141 2.100 ( 4.533 -3.290 0.658) 5.639 2.167 ( -0.111 -2.499 3.653) 4.428 2.222 ( -2.083 -1.244 -2.086) 3.200 2.479 ( 5.901 -1.262 1.628) 6.251 2.682 ( -2.185 -4.364 0.439) 4.900 2.802 ( -5.254 -0.031 -2.267) 5.722 3.147 ( -3.223 8.378 -0.807) 9.013 3.652 ( -6.559 -1.959 -0.282) 6.851 3.685 ( 1.412 -0.014 -0.250) 1.434 4.023 ( 2.521 -4.761 1.002) 5.480 4.723 ( -3.025 -0.242 0.330) 3.052 4.738 ( 1.053 0.415 -0.048) 1.133 5.805 ( 0.379 0.137 0.431) 0.590 5.843 ( -0.954 -0.271 -0.704) 1.216 10.399 ( -0.713 0.107 -0.076) 0.725 10.658 ( 1.449 0.002 0.267) 1.474 11.492 ( -1.027 0.228 0.749) 1.291 11.502 ( -0.056 0.142 -0.564) 0.584 14.874 ( -0.269 0.052 -0.069) 0.282 15.115 ( 0.500 0.049 0.047) 0.505 15.184 ( 0.268 -0.196 -0.078) 0.341 ======================= Grid point 191 (75/95) ======================= q-point: (-0.50 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( 3.928 0.000 0.000) 3.928 1.140 ( 0.149 0.000 0.000) 0.149 1.259 ( 3.083 0.000 0.000) 3.083 1.550 ( 2.331 0.000 0.000) 2.331 1.786 ( 8.907 0.000 0.000) 8.907 1.823 ( 3.841 0.000 0.000) 3.841 1.831 ( -4.652 -0.000 0.000) 4.652 1.923 ( 9.658 0.000 0.000) 9.658 2.032 ( 2.651 0.000 0.000) 2.651 2.037 ( 1.324 0.000 0.000) 1.324 2.135 ( 1.962 0.000 0.000) 1.962 2.244 ( -2.846 -0.000 0.000) 2.846 2.385 ( 4.051 0.000 0.000) 4.051 2.703 ( -2.071 -0.000 0.000) 2.071 2.877 ( -6.302 -0.000 0.000) 6.302 3.238 ( -3.150 -0.000 0.000) 3.150 3.665 ( 1.156 0.000 0.000) 1.156 3.737 ( -6.924 -0.000 0.000) 6.924 3.975 ( 1.033 0.000 0.000) 1.033 4.719 ( 1.587 0.000 0.000) 1.587 4.768 ( -2.831 -0.000 0.000) 2.831 5.801 ( 0.590 0.000 0.000) 0.590 5.855 ( -1.301 -0.000 0.000) 1.301 10.412 ( -0.999 -0.000 0.000) 0.999 10.639 ( 1.190 0.000 0.000) 1.190 11.473 ( 2.391 0.000 0.000) 2.391 11.533 ( -2.494 -0.000 0.000) 2.494 14.876 ( -0.064 -0.000 0.000) 0.064 15.108 ( 0.608 0.000 0.000) 0.608 15.181 ( -0.065 -0.000 0.000) 0.065 ======================= Grid point 199 (76/95) ======================= q-point: ( 0.38 -0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( 2.738 2.499 -0.000) 3.707 1.161 ( -0.110 3.153 -0.000) 3.154 1.355 ( -5.549 6.236 0.000) 8.347 1.394 ( 4.132 -1.958 -0.000) 4.572 1.702 ( -1.033 -0.644 0.000) 1.217 1.777 ( -0.088 6.787 -0.000) 6.787 1.986 ( 2.271 3.108 -0.000) 3.849 1.989 ( 0.186 2.299 -0.000) 2.306 2.043 ( 5.392 2.149 -0.000) 5.805 2.137 ( -3.078 -0.439 0.000) 3.109 2.196 ( 1.097 2.151 -0.000) 2.415 2.242 ( 2.596 -3.634 -0.000) 4.466 2.503 ( -0.633 3.512 -0.000) 3.569 2.736 ( -3.653 -1.794 0.000) 4.069 2.777 ( -2.494 -11.538 0.000) 11.805 2.943 ( -2.210 15.670 -0.000) 15.825 3.624 ( -3.734 -5.550 0.000) 6.690 3.697 ( 1.011 0.878 -0.000) 1.339 4.177 ( 5.553 -8.751 -0.000) 10.364 4.690 ( -2.780 -1.490 0.000) 3.154 4.745 ( 1.009 1.170 -0.000) 1.545 5.807 ( 0.053 0.247 -0.000) 0.253 5.839 ( -0.256 -0.755 0.000) 0.797 10.391 ( -0.224 -0.091 0.000) 0.242 10.680 ( 1.456 -0.035 -0.000) 1.456 11.471 ( -1.300 0.116 0.000) 1.305 11.496 ( -0.470 0.732 0.000) 0.870 14.867 ( -0.410 0.172 0.000) 0.444 15.120 ( 0.331 0.187 -0.000) 0.380 15.194 ( 0.527 -0.524 -0.000) 0.743 ======================= Grid point 207 (77/95) ======================= q-point: ( 0.38 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( -0.000 4.206 -0.000) 4.206 1.143 ( -0.000 6.365 -0.000) 6.365 1.256 ( -0.000 6.015 -0.000) 6.015 1.513 ( 0.000 -2.980 0.000) 2.980 1.648 ( 0.000 -3.607 0.000) 3.607 1.763 ( -0.000 7.521 -0.000) 7.521 2.003 ( -0.000 3.685 -0.000) 3.685 2.026 ( -0.000 2.228 -0.000) 2.228 2.063 ( -0.000 0.017 -0.000) 0.017 2.097 ( -0.000 7.170 -0.000) 7.170 2.283 ( 0.000 -1.361 0.000) 1.361 2.288 ( 0.000 -3.296 0.000) 3.296 2.468 ( -0.000 6.926 -0.000) 6.926 2.682 ( 0.000 -3.098 0.000) 3.098 2.686 ( 0.000 -8.556 0.000) 8.556 2.931 ( -0.000 17.468 -0.000) 17.468 3.572 ( 0.000 -8.019 0.000) 8.019 3.715 ( -0.000 1.650 -0.000) 1.650 4.273 ( 0.000 -12.708 0.000) 12.708 4.644 ( 0.000 -2.404 0.000) 2.404 4.760 ( -0.000 1.439 -0.000) 1.439 5.806 ( -0.000 0.147 -0.000) 0.147 5.838 ( 0.000 -0.854 0.000) 0.854 10.390 ( 0.000 -0.383 0.000) 0.383 10.703 ( 0.000 -0.076 0.000) 0.076 11.451 ( 0.000 -0.304 0.000) 0.304 11.482 ( -0.000 1.577 -0.000) 1.577 14.860 ( -0.000 0.236 -0.000) 0.236 15.125 ( -0.000 0.283 -0.000) 0.283 15.203 ( 0.000 -0.653 0.000) 0.653 ======================= Grid point 208 (78/95) ======================= q-point: ( 0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( 1.987 1.156 1.522) 2.757 1.227 ( 1.562 4.232 2.700) 5.258 1.337 ( -3.855 2.048 0.090) 4.366 1.444 ( 4.422 -1.796 1.901) 5.137 1.640 ( -3.420 -1.823 -0.372) 3.893 1.852 ( -0.633 4.383 0.118) 4.430 2.034 ( 1.106 3.607 -2.527) 4.541 2.057 ( 0.573 4.729 -0.657) 4.809 2.099 ( -1.641 -0.304 2.127) 2.703 2.151 ( 2.057 3.366 0.194) 3.950 2.206 ( 2.390 -2.689 -2.944) 4.648 2.244 ( 2.547 -2.558 1.133) 3.784 2.508 ( -2.567 -2.112 -0.203) 3.331 2.636 ( -0.265 -2.494 -0.125) 2.511 2.684 ( -2.470 -1.248 3.626) 4.562 3.135 ( 0.936 13.182 -0.925) 13.247 3.507 ( -3.055 -4.517 0.339) 5.464 3.725 ( 1.037 0.741 0.364) 1.326 4.095 ( 1.895 -9.227 -1.601) 9.554 4.635 ( -2.162 -1.165 -0.173) 2.462 4.769 ( 0.664 0.728 -0.247) 1.016 5.808 ( -0.052 0.110 -0.147) 0.191 5.831 ( -0.068 -0.429 0.417) 0.602 10.388 ( -0.113 -0.138 0.173) 0.248 10.694 ( 0.824 -0.035 -0.680) 1.069 11.453 ( -0.829 -0.148 -0.292) 0.891 11.502 ( -0.310 0.743 0.304) 0.860 14.865 ( -0.238 0.118 0.178) 0.320 15.126 ( 0.212 0.141 -0.110) 0.277 15.194 ( 0.294 -0.325 -0.098) 0.449 ======================= Grid point 209 (79/95) ======================= q-point: (-0.38 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 3.502 0.000 2.306) 4.193 1.223 ( 5.738 0.000 2.630) 6.312 1.372 ( 3.146 0.000 0.732) 3.230 1.435 ( -4.251 -0.000 0.977) 4.362 1.678 ( -3.505 -0.000 -1.299) 3.738 1.902 ( -1.006 0.000 2.729) 2.908 2.007 ( 2.539 -0.000 -3.041) 3.962 2.067 ( 2.471 -0.000 -7.413) 7.814 2.092 ( 1.661 0.000 1.044) 1.962 2.124 ( 2.138 -0.000 -0.906) 2.322 2.153 ( 5.605 0.000 3.532) 6.625 2.208 ( -1.098 0.000 1.545) 1.895 2.523 ( 1.596 -0.000 -2.308) 2.806 2.601 ( -2.009 0.000 1.127) 2.303 2.764 ( -3.987 0.000 4.648) 6.124 3.198 ( 0.497 -0.000 -0.944) 1.067 3.550 ( -6.012 -0.000 0.682) 6.051 3.713 ( 1.776 0.000 0.605) 1.877 3.996 ( 1.311 -0.000 -2.019) 2.407 4.668 ( -3.598 -0.000 -0.293) 3.610 4.757 ( 1.175 -0.000 -0.429) 1.251 5.806 ( 0.170 -0.000 -0.322) 0.364 5.838 ( -0.548 0.000 0.919) 1.070 10.393 ( -0.391 0.000 0.289) 0.486 10.671 ( 1.168 -0.000 -0.978) 1.523 11.464 ( -1.436 -0.000 -0.934) 1.713 11.513 ( 0.030 0.000 0.673) 0.674 14.872 ( -0.282 0.000 0.250) 0.377 15.121 ( 0.378 -0.000 -0.153) 0.407 15.187 ( 0.300 0.000 -0.023) 0.301 ======================= Grid point 216 (80/95) ======================= q-point: ( 0.50 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( -0.000 2.701 3.362) 4.313 1.181 ( -0.000 8.367 4.305) 9.409 1.267 ( -0.000 4.910 1.165) 5.047 1.543 ( -0.000 -2.011 3.325) 3.886 1.642 ( 0.000 -3.382 -0.671) 3.448 1.764 ( -0.000 7.495 0.296) 7.501 1.974 ( 0.000 3.183 -2.788) 4.231 1.997 ( 0.000 2.776 -1.532) 3.170 2.089 ( 0.000 4.617 -1.164) 4.762 2.126 ( -0.000 0.149 5.192) 5.194 2.232 ( 0.000 -2.298 -3.613) 4.282 2.314 ( -0.000 -2.349 1.253) 2.662 2.463 ( -0.000 6.720 -0.618) 6.748 2.698 ( 0.000 -8.777 1.338) 8.879 2.732 ( -0.000 -2.477 5.083) 5.654 2.922 ( -0.000 16.878 -1.017) 16.909 3.574 ( 0.000 -7.772 0.289) 7.777 3.722 ( -0.000 1.534 0.881) 1.769 4.230 ( 0.000 -11.458 -4.698) 12.384 4.642 ( 0.000 -2.445 -0.312) 2.465 4.757 ( 0.000 1.373 -0.405) 1.432 5.804 ( 0.000 0.199 -0.174) 0.264 5.842 ( -0.000 -0.721 0.482) 0.867 10.392 ( -0.000 -0.305 0.275) 0.410 10.691 ( 0.000 -0.077 -1.384) 1.386 11.451 ( 0.000 -0.671 -0.057) 0.673 11.486 ( -0.000 1.677 0.425) 1.730 14.863 ( -0.000 0.230 0.367) 0.433 15.123 ( 0.000 0.290 -0.231) 0.371 15.201 ( 0.000 -0.582 -0.307) 0.658 ======================= Grid point 217 (81/95) ======================= q-point: ( 0.62 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( 2.048 0.774 2.853) 3.596 1.301 ( 2.957 5.626 4.442) 7.754 1.348 ( -2.522 1.123 1.992) 3.404 1.497 ( 5.403 -1.160 3.757) 6.682 1.631 ( -2.028 -0.910 -0.374) 2.254 1.862 ( -2.834 3.684 1.166) 4.792 1.970 ( 1.127 2.198 -4.148) 4.828 2.043 ( 1.555 1.630 -3.014) 3.763 2.073 ( -0.601 1.211 -3.179) 3.455 2.178 ( 1.330 -1.226 -0.071) 1.810 2.183 ( -0.131 1.731 3.029) 3.492 2.268 ( 3.141 -1.960 2.132) 4.272 2.503 ( -0.744 0.288 -0.523) 0.954 2.636 ( -1.034 -4.967 0.348) 5.085 2.773 ( -1.685 -0.614 5.742) 6.016 3.107 ( 0.006 11.950 -2.111) 12.135 3.517 ( -3.023 -4.173 0.854) 5.223 3.738 ( 1.082 0.610 1.086) 1.650 4.046 ( 1.505 -7.698 -3.889) 8.755 4.629 ( -2.230 -1.213 -0.437) 2.576 4.761 ( 0.617 0.656 -0.623) 1.095 5.805 ( 0.098 0.160 -0.143) 0.236 5.843 ( -0.243 -0.311 0.870) 0.955 10.393 ( -0.068 -0.078 0.487) 0.498 10.672 ( 0.577 -0.036 -1.723) 1.817 11.444 ( -0.589 -0.462 -0.729) 1.045 11.511 ( -0.345 0.852 0.709) 1.160 14.871 ( -0.172 0.112 0.442) 0.487 15.123 ( 0.171 0.148 -0.273) 0.354 15.191 ( 0.186 -0.253 -0.235) 0.392 ======================= Grid point 218 (82/95) ======================= q-point: (-0.25 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( 3.588 0.000 2.753) 4.523 1.282 ( 10.268 0.000 3.873) 10.974 1.387 ( -0.402 0.000 0.940) 1.022 1.445 ( 2.586 0.000 -0.265) 2.600 1.670 ( -2.421 0.000 0.911) 2.587 1.920 ( 3.227 -0.000 -7.224) 7.912 1.954 ( -3.795 -0.000 0.800) 3.878 1.955 ( 0.321 -0.000 -2.964) 2.981 2.097 ( 4.322 -0.000 -1.527) 4.584 2.105 ( 1.774 0.000 0.475) 1.836 2.218 ( 4.956 0.000 3.628) 6.142 2.245 ( -1.400 0.000 2.763) 3.097 2.479 ( 4.568 -0.000 -2.847) 5.383 2.628 ( -3.607 0.000 1.731) 4.001 2.843 ( -2.091 0.000 4.186) 4.679 3.181 ( -2.256 -0.000 -0.952) 2.449 3.565 ( -5.838 -0.000 0.988) 5.921 3.728 ( 2.070 0.000 1.079) 2.334 3.952 ( 0.698 -0.000 -2.942) 3.024 4.661 ( -3.686 -0.000 -0.394) 3.707 4.747 ( 1.059 -0.000 -0.692) 1.265 5.802 ( 0.282 0.000 -0.066) 0.290 5.855 ( -0.650 0.000 0.995) 1.188 10.400 ( -0.222 0.000 0.497) 0.544 10.649 ( 0.556 -0.000 -1.503) 1.602 11.444 ( -0.989 -0.000 -1.312) 1.643 11.527 ( -0.134 0.000 0.899) 0.909 14.877 ( -0.114 0.000 0.362) 0.379 15.118 ( 0.258 -0.000 -0.197) 0.324 15.186 ( 0.055 -0.000 -0.046) 0.072 ======================= Grid point 225 (83/95) ======================= q-point: ( 0.62 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( -0.000 2.289 1.997) 3.038 1.270 ( 0.000 10.636 4.904) 11.712 1.289 ( 0.000 2.672 1.180) 2.921 1.622 ( 0.000 0.129 5.955) 5.957 1.627 ( 0.000 -3.092 -0.908) 3.222 1.782 ( 0.000 7.473 2.019) 7.741 1.933 ( 0.000 0.831 -1.541) 1.751 1.976 ( 0.000 4.365 -1.207) 4.529 2.052 ( 0.000 -2.074 -2.933) 3.592 2.169 ( 0.000 -0.257 -3.876) 3.884 2.218 ( 0.000 0.200 5.234) 5.238 2.337 ( 0.000 -2.041 1.452) 2.505 2.448 ( -0.000 5.960 -1.053) 6.052 2.727 ( 0.000 -9.149 1.897) 9.344 2.824 ( -0.000 -1.573 4.973) 5.215 2.900 ( -0.000 15.389 -1.349) 15.448 3.581 ( -0.000 -7.190 0.503) 7.208 3.745 ( 0.000 1.262 1.706) 2.122 4.128 ( -0.000 -8.597 -6.700) 10.899 4.634 ( 0.000 -2.528 -0.484) 2.574 4.748 ( 0.000 1.172 -0.569) 1.303 5.802 ( -0.000 0.275 -0.051) 0.279 5.852 ( -0.000 -0.414 0.650) 0.771 10.399 ( 0.000 -0.164 0.529) 0.554 10.660 ( 0.000 -0.085 -2.067) 2.069 11.449 ( 0.000 -1.438 -0.243) 1.458 11.495 ( 0.000 1.922 0.605) 2.015 14.872 ( 0.000 0.214 0.542) 0.583 15.118 ( -0.000 0.310 -0.351) 0.468 15.194 ( -0.000 -0.411 -0.424) 0.590 ======================= Grid point 226 (84/95) ======================= q-point: ( 0.75 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( 2.403 1.534 2.097) 3.539 1.334 ( -2.416 1.566 0.799) 2.988 1.415 ( 4.194 6.429 3.551) 8.457 1.541 ( 6.012 -1.323 0.636) 6.189 1.649 ( 1.963 0.734 2.936) 3.607 1.878 ( -1.880 0.853 -0.140) 2.069 1.928 ( -2.081 -0.387 0.686) 2.225 1.953 ( 0.041 -4.675 -4.967) 6.821 2.058 ( 1.248 6.814 -0.750) 6.968 2.138 ( 0.761 0.464 -2.871) 3.006 2.263 ( 0.194 0.190 4.425) 4.433 2.306 ( 2.529 -1.094 1.964) 3.384 2.484 ( 0.793 1.855 -1.595) 2.572 2.648 ( -1.605 -6.716 0.933) 6.968 2.861 ( -0.620 0.052 4.267) 4.313 3.070 ( -1.616 10.154 -2.008) 10.476 3.533 ( -2.959 -3.730 0.902) 4.846 3.762 ( 1.292 0.407 1.661) 2.143 3.974 ( 0.832 -5.682 -4.208) 7.120 4.621 ( -2.336 -1.256 -0.460) 2.692 4.749 ( 0.578 0.535 -0.664) 1.031 5.804 ( 0.155 0.194 0.066) 0.257 5.857 ( -0.321 -0.141 0.771) 0.847 10.403 ( 0.007 -0.009 0.593) 0.593 10.640 ( 0.227 -0.043 -1.842) 1.857 11.430 ( -0.306 -0.876 -0.797) 1.224 11.524 ( -0.352 1.019 0.705) 1.289 14.879 ( -0.071 0.102 0.460) 0.476 15.117 ( 0.087 0.161 -0.284) 0.338 15.187 ( 0.047 -0.153 -0.231) 0.282 ======================= Grid point 227 (85/95) ======================= q-point: (-0.12 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( 3.583 0.000 1.853) 4.034 1.335 ( 12.931 0.000 1.746) 13.049 1.402 ( -3.692 -0.000 0.681) 3.754 1.426 ( 8.798 0.000 -1.480) 8.922 1.705 ( -2.022 0.000 2.453) 3.180 1.818 ( 2.062 -0.000 -3.122) 3.742 1.910 ( -0.904 -0.000 -2.084) 2.272 1.937 ( 4.708 -0.000 -3.135) 5.656 2.101 ( -3.592 0.000 1.635) 3.946 2.109 ( 2.395 0.000 -0.008) 2.395 2.269 ( 3.869 0.000 2.143) 4.423 2.295 ( 0.727 0.000 2.875) 2.965 2.427 ( 5.953 -0.000 -3.080) 6.703 2.653 ( -3.824 -0.000 0.995) 3.952 2.901 ( -0.405 0.000 2.492) 2.524 3.168 ( -5.060 -0.000 -0.518) 5.087 3.580 ( -5.665 -0.000 0.715) 5.710 3.748 ( 2.715 0.000 1.097) 2.928 3.904 ( -0.220 -0.000 -2.321) 2.332 4.656 ( -3.868 -0.000 -0.251) 3.876 4.736 ( 1.031 -0.000 -0.561) 1.174 5.804 ( 0.241 0.000 0.142) 0.279 5.869 ( -0.585 0.000 0.579) 0.823 10.408 ( -0.045 0.000 0.427) 0.429 10.625 ( -0.052 -0.000 -1.160) 1.161 11.423 ( -0.559 -0.000 -0.971) 1.120 11.541 ( -0.296 0.000 0.644) 0.709 14.883 ( 0.064 0.000 0.261) 0.269 15.115 ( 0.109 -0.000 -0.130) 0.170 15.185 ( -0.176 -0.000 -0.038) 0.181 ======================= Grid point 228 (86/95) ======================= q-point: ( 0.00 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 3.437 0.000 -0.000) 3.437 1.346 ( 13.208 0.000 -0.000) 13.208 1.409 ( -3.871 -0.000 0.000) 3.871 1.410 ( 9.923 0.000 -0.000) 9.923 1.730 ( -1.689 -0.000 0.000) 1.689 1.804 ( 0.961 0.000 -0.000) 0.961 1.891 ( -1.266 -0.000 0.000) 1.266 1.895 ( 9.439 0.000 -0.000) 9.439 2.108 ( 2.720 0.000 -0.000) 2.720 2.120 ( -7.017 -0.000 0.000) 7.017 2.287 ( 3.426 0.000 -0.000) 3.426 2.329 ( 0.873 0.000 -0.000) 0.873 2.390 ( 7.400 0.000 -0.000) 7.400 2.661 ( -3.760 -0.000 0.000) 3.760 2.923 ( 0.286 0.000 -0.000) 0.286 3.163 ( -6.259 -0.000 0.000) 6.259 3.587 ( -5.593 -0.000 0.000) 5.593 3.759 ( 3.288 0.000 -0.000) 3.288 3.882 ( -0.891 -0.000 0.000) 0.891 4.653 ( -3.983 -0.000 0.000) 3.983 4.731 ( 1.056 0.000 -0.000) 1.056 5.805 ( 0.190 0.000 -0.000) 0.190 5.874 ( -0.521 -0.000 0.000) 0.521 10.412 ( 0.032 0.000 -0.000) 0.032 10.614 ( -0.301 -0.000 0.000) 0.301 11.414 ( -0.377 -0.000 0.000) 0.377 11.547 ( -0.372 -0.000 0.000) 0.372 14.885 ( 0.142 0.000 -0.000) 0.142 15.114 ( 0.041 0.000 -0.000) 0.041 15.185 ( -0.271 -0.000 0.000) 0.271 ======================= Grid point 234 (87/95) ======================= q-point: ( 0.75 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( -0.000 4.629 0.016) 4.629 1.304 ( 0.000 1.148 0.553) 1.274 1.325 ( 0.000 10.385 1.681) 10.520 1.613 ( 0.000 -3.000 -0.639) 3.067 1.745 ( 0.000 0.433 7.762) 7.774 1.831 ( 0.000 6.297 3.509) 7.208 1.916 ( 0.000 -0.518 -1.054) 1.175 1.948 ( -0.000 6.746 -2.213) 7.100 2.009 ( -0.000 -6.784 -1.319) 6.911 2.094 ( 0.000 1.162 -4.801) 4.939 2.295 ( 0.000 0.490 3.490) 3.525 2.360 ( 0.000 -2.045 1.139) 2.341 2.429 ( -0.000 4.779 -1.077) 4.898 2.757 ( 0.000 -9.339 1.343) 9.435 2.878 ( -0.000 11.451 -0.507) 11.462 2.892 ( -0.000 1.725 2.166) 2.769 3.590 ( -0.000 -6.633 0.423) 6.646 3.778 ( 0.000 1.020 2.051) 2.291 4.021 ( -0.000 -5.995 -5.282) 7.990 4.627 ( 0.000 -2.590 -0.374) 2.616 4.739 ( 0.000 0.932 -0.407) 1.017 5.803 ( -0.000 0.308 0.092) 0.321 5.862 ( -0.000 -0.125 0.437) 0.455 10.409 ( 0.000 -0.067 0.469) 0.474 10.627 ( 0.000 -0.108 -1.541) 1.544 11.444 ( 0.000 -2.078 -0.275) 2.096 11.505 ( 0.000 2.167 0.431) 2.210 14.880 ( 0.000 0.194 0.403) 0.447 15.112 ( -0.000 0.332 -0.268) 0.427 15.187 ( -0.000 -0.241 -0.292) 0.379 ======================= Grid point 235 (88/95) ======================= q-point: (-0.12 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( 2.833 2.971 0.633) 4.154 1.345 ( -3.460 0.831 0.365) 3.577 1.442 ( 4.363 7.709 0.159) 8.859 1.536 ( 5.840 -1.633 -0.457) 6.081 1.707 ( 5.835 -0.147 2.524) 6.359 1.877 ( -0.616 -1.433 -0.033) 1.560 1.896 ( -0.674 -6.574 -1.252) 6.726 1.966 ( 0.216 1.468 2.463) 2.876 2.029 ( -0.966 3.413 -2.428) 4.298 2.099 ( -0.915 4.132 -1.215) 4.403 2.322 ( 1.227 0.279 2.052) 2.407 2.330 ( 1.498 -0.586 0.762) 1.780 2.457 ( 1.622 1.595 -1.246) 2.594 2.662 ( -1.443 -6.928 0.461) 7.092 2.913 ( 0.037 0.650 1.670) 1.792 3.044 ( -3.033 8.813 -0.917) 9.365 3.545 ( -2.902 -3.446 0.387) 4.521 3.790 ( 1.828 0.323 1.259) 2.243 3.914 ( -0.010 -4.435 -2.239) 4.968 4.615 ( -2.424 -1.271 -0.197) 2.744 4.741 ( 0.570 0.435 -0.288) 0.773 5.806 ( 0.140 0.197 0.084) 0.255 5.867 ( -0.313 -0.016 0.296) 0.431 10.411 ( 0.066 0.036 0.282) 0.292 10.616 ( -0.018 -0.056 -0.802) 0.804 11.420 ( -0.119 -1.146 -0.354) 1.206 11.533 ( -0.354 1.140 0.294) 1.229 14.885 ( 0.008 0.093 0.197) 0.218 15.114 ( 0.009 0.172 -0.122) 0.211 15.184 ( -0.041 -0.083 -0.095) 0.133 ======================= Grid point 243 (89/95) ======================= q-point: (-0.12 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( -0.000 5.989 0.000) 5.989 1.308 ( -0.000 0.730 0.000) 0.730 1.338 ( -0.000 9.681 0.000) 9.681 1.608 ( 0.000 -3.003 0.000) 3.003 1.842 ( 0.000 -1.553 0.000) 1.553 1.883 ( 0.000 -1.017 0.000) 1.017 1.889 ( 0.000 -1.349 -0.000) 1.349 1.909 ( -0.000 14.453 0.000) 14.453 2.020 ( 0.000 -5.710 -0.000) 5.710 2.023 ( -0.000 1.483 0.000) 1.483 2.328 ( -0.000 0.724 0.000) 0.724 2.371 ( 0.000 -2.210 0.000) 2.210 2.417 ( -0.000 4.105 -0.000) 4.105 2.769 ( 0.000 -9.373 0.000) 9.373 2.871 ( -0.000 12.537 0.000) 12.537 2.913 ( -0.000 0.439 0.000) 0.439 3.594 ( 0.000 -6.411 -0.000) 6.411 3.801 ( -0.000 1.025 0.000) 1.025 3.969 ( 0.000 -5.095 0.000) 5.095 4.623 ( 0.000 -2.608 0.000) 2.608 4.735 ( -0.000 0.824 0.000) 0.824 5.804 ( -0.000 0.315 0.000) 0.315 5.866 ( 0.000 -0.010 0.000) 0.010 10.413 ( 0.000 -0.033 0.000) 0.033 10.613 ( 0.000 -0.123 0.000) 0.123 11.441 ( 0.000 -2.315 0.000) 2.315 11.508 ( -0.000 2.270 0.000) 2.270 14.884 ( -0.000 0.185 0.000) 0.185 15.110 ( -0.000 0.343 0.000) 0.343 15.185 ( 0.000 -0.170 0.000) 0.170 ======================= Grid point 267 (90/95) ======================= q-point: (-0.50 -0.12 -0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 3.482 0.000 0.000) 3.482 1.200 ( 3.297 0.000 -0.000) 3.297 1.365 ( 4.200 0.000 -0.000) 4.200 1.425 ( -6.300 -0.000 0.000) 6.300 1.693 ( -4.938 -0.000 -0.000) 4.938 1.876 ( 0.602 0.000 0.000) 0.602 2.049 ( 6.232 0.000 0.000) 6.232 2.070 ( 0.912 0.000 -0.000) 0.912 2.118 ( 4.373 0.000 -0.000) 4.373 2.128 ( -0.593 -0.000 -0.000) 0.593 2.148 ( 1.820 0.000 -0.000) 1.820 2.185 ( 1.529 0.000 0.000) 1.529 2.549 ( -1.266 -0.000 -0.000) 1.266 2.592 ( -0.006 -0.000 -0.000) 0.006 2.713 ( -4.913 -0.000 0.000) 4.913 3.207 ( 1.600 0.000 0.000) 1.600 3.544 ( -6.084 -0.000 0.000) 6.084 3.708 ( 1.703 0.000 -0.000) 1.703 4.015 ( 1.529 0.000 0.000) 1.529 4.670 ( -3.582 -0.000 -0.000) 3.582 4.761 ( 1.242 0.000 -0.000) 1.242 5.810 ( 0.009 0.000 0.000) 0.009 5.828 ( -0.388 -0.000 -0.000) 0.388 10.390 ( -0.458 -0.000 -0.000) 0.458 10.680 ( 1.422 0.000 -0.000) 1.422 11.472 ( -1.682 -0.000 -0.000) 1.682 11.506 ( 0.155 0.000 0.000) 0.155 14.869 ( -0.348 -0.000 -0.000) 0.348 15.123 ( 0.417 0.000 0.000) 0.417 15.187 ( 0.408 0.000 0.000) 0.408 ======================= Grid point 277 (91/95) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( -0.000 0.000 -0.000) 0.000 1.260 ( -0.000 0.000 -0.000) 0.000 1.322 ( -0.000 0.000 -0.000) 0.000 1.452 ( -0.000 0.000 -0.000) 0.000 1.596 ( -0.000 0.000 -0.000) 0.000 1.881 ( -0.000 0.000 -0.000) 0.000 2.064 ( 0.000 -0.000 0.000) 0.000 2.084 ( -0.000 0.000 -0.000) 0.000 2.109 ( -0.000 0.000 -0.000) 0.000 2.212 ( 0.000 -0.000 0.000) 0.000 2.217 ( 0.000 -0.000 0.000) 0.000 2.219 ( -0.000 0.000 -0.000) 0.000 2.436 ( -0.000 0.000 -0.000) 0.000 2.638 ( -0.000 0.000 -0.000) 0.000 2.654 ( -0.000 0.000 -0.000) 0.000 3.249 ( -0.000 0.000 -0.000) 0.000 3.448 ( -0.000 0.000 -0.000) 0.000 3.737 ( -0.000 0.000 -0.000) 0.000 4.040 ( -0.000 0.000 -0.000) 0.000 4.611 ( -0.000 0.000 -0.000) 0.000 4.780 ( -0.000 0.000 -0.000) 0.000 5.808 ( -0.000 0.000 -0.000) 0.000 5.826 ( -0.000 0.000 -0.000) 0.000 10.385 ( -0.000 0.000 -0.000) 0.000 10.702 ( -0.000 0.000 -0.000) 0.000 11.447 ( -0.000 0.000 -0.000) 0.000 11.504 ( -0.000 0.000 -0.000) 0.000 14.863 ( -0.000 0.000 -0.000) 0.000 15.129 ( -0.000 0.000 -0.000) 0.000 15.194 ( -0.000 0.000 -0.000) 0.000 ======================= Grid point 287 (92/95) ======================= q-point: (-0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( -0.000 0.000 2.422) 2.422 1.320 ( 0.000 0.000 -0.231) 0.231 1.327 ( -0.000 0.000 7.213) 7.213 1.489 ( -0.000 0.000 4.206) 4.206 1.593 ( 0.000 0.000 -0.321) 0.321 1.864 ( 0.000 0.000 -1.215) 1.215 2.040 ( 0.000 0.000 -4.229) 4.229 2.115 ( 0.000 0.000 -8.473) 8.473 2.115 ( -0.000 0.000 5.071) 5.071 2.115 ( -0.000 -0.000 0.684) 0.684 2.218 ( 0.000 -0.000 -1.286) 1.286 2.251 ( -0.000 0.000 2.921) 2.921 2.448 ( -0.000 0.000 1.390) 1.390 2.642 ( 0.000 0.000 -1.333) 1.333 2.701 ( -0.000 0.000 6.097) 6.097 3.225 ( 0.000 0.000 -2.689) 2.689 3.456 ( -0.000 0.000 0.838) 0.838 3.743 ( -0.000 0.000 0.680) 0.680 4.019 ( 0.000 0.000 -2.333) 2.333 4.608 ( 0.000 0.000 -0.377) 0.377 4.775 ( 0.000 0.000 -0.510) 0.510 5.807 ( 0.000 0.000 -0.101) 0.101 5.832 ( -0.000 0.000 0.681) 0.681 10.388 ( -0.000 0.000 0.387) 0.387 10.690 ( 0.000 0.000 -1.386) 1.386 11.442 ( 0.000 0.000 -0.565) 0.565 11.509 ( -0.000 0.000 0.578) 0.578 14.867 ( -0.000 0.000 0.358) 0.358 15.127 ( 0.000 0.000 -0.219) 0.219 15.193 ( 0.000 0.000 -0.199) 0.199 ======================= Grid point 297 (93/95) ======================= q-point: (-0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( -0.000 0.000 3.165) 3.165 1.317 ( 0.000 0.000 -0.082) 0.082 1.473 ( -0.000 -0.000 8.551) 8.551 1.582 ( -0.000 0.000 6.084) 6.084 1.585 ( 0.000 0.000 -0.658) 0.658 1.854 ( -0.000 0.000 0.051) 0.051 1.959 ( 0.000 0.000 -4.806) 4.806 1.962 ( 0.000 -0.000 -8.062) 8.062 2.130 ( -0.000 0.000 0.945) 0.945 2.180 ( 0.000 -0.000 -3.207) 3.207 2.213 ( -0.000 0.000 5.758) 5.758 2.299 ( -0.000 0.000 2.430) 2.430 2.475 ( -0.000 0.000 1.396) 1.396 2.614 ( 0.000 0.000 -1.619) 1.619 2.810 ( -0.000 0.000 5.976) 5.976 3.167 ( 0.000 0.000 -3.765) 3.765 3.474 ( -0.000 0.000 1.211) 1.211 3.761 ( -0.000 0.000 1.378) 1.378 3.967 ( 0.000 0.000 -3.546) 3.546 4.599 ( 0.000 0.000 -0.552) 0.552 4.764 ( 0.000 0.000 -0.761) 0.761 5.806 ( -0.000 0.000 0.007) 0.007 5.847 ( -0.000 0.000 0.914) 0.914 10.398 ( -0.000 0.000 0.646) 0.646 10.659 ( 0.000 0.000 -2.078) 2.078 11.429 ( 0.000 0.000 -0.861) 0.861 11.522 ( -0.000 0.000 0.823) 0.823 14.874 ( -0.000 0.000 0.526) 0.526 15.122 ( 0.000 0.000 -0.332) 0.332 15.188 ( 0.000 0.000 -0.271) 0.271 ======================= Grid point 307 (94/95) ======================= q-point: (-0.12 0.38 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( -0.000 0.000 2.305) 2.305 1.318 ( 0.000 0.000 0.120) 0.120 1.567 ( -0.000 0.000 1.365) 1.365 1.573 ( -0.000 -0.000 -0.613) 0.613 1.677 ( -0.000 0.000 4.374) 4.374 1.862 ( -0.000 0.000 0.647) 0.647 1.886 ( -0.000 -0.000 -3.389) 3.389 1.894 ( 0.000 0.000 1.212) 1.212 2.110 ( -0.000 -0.000 -4.835) 4.835 2.145 ( -0.000 0.000 0.651) 0.651 2.299 ( -0.000 0.000 4.064) 4.064 2.330 ( -0.000 0.000 1.186) 1.186 2.484 ( -0.000 -0.000 -0.532) 0.532 2.597 ( -0.000 -0.000 -0.222) 0.222 2.894 ( -0.000 0.000 3.631) 3.631 3.108 ( -0.000 -0.000 -2.842) 2.842 3.493 ( -0.000 0.000 0.875) 0.875 3.789 ( -0.000 0.000 1.873) 1.873 3.906 ( -0.000 -0.000 -3.283) 3.283 4.591 ( -0.000 -0.000 -0.405) 0.405 4.752 ( -0.000 -0.000 -0.568) 0.568 5.807 ( -0.000 0.000 0.114) 0.114 5.860 ( -0.000 0.000 0.611) 0.611 10.408 ( -0.000 0.000 0.536) 0.536 10.626 ( -0.000 -0.000 -1.561) 1.561 11.416 ( -0.000 -0.000 -0.658) 0.658 11.534 ( -0.000 0.000 0.586) 0.586 14.883 ( -0.000 0.000 0.389) 0.389 15.117 ( -0.000 -0.000 -0.253) 0.253 15.184 ( -0.000 -0.000 -0.185) 0.185 ======================= Grid point 309 (95/95) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( 0.000 0.000 -0.000) 0.000 1.319 ( -0.000 -0.000 0.000) 0.000 1.563 ( 0.000 0.000 -0.000) 0.000 1.567 ( 0.000 0.000 -0.000) 0.000 1.717 ( 0.000 0.000 -0.000) 0.000 1.855 ( 0.000 0.000 -0.000) 0.000 1.868 ( 0.000 0.000 -0.000) 0.000 1.942 ( 0.000 0.000 -0.000) 0.000 2.043 ( 0.000 0.000 -0.000) 0.000 2.150 ( 0.000 0.000 -0.000) 0.000 2.338 ( 0.000 0.000 -0.000) 0.000 2.340 ( 0.000 0.000 -0.000) 0.000 2.473 ( 0.000 0.000 -0.000) 0.000 2.598 ( 0.000 0.000 -0.000) 0.000 2.927 ( 0.000 0.000 -0.000) 0.000 3.081 ( 0.000 0.000 -0.000) 0.000 3.501 ( 0.000 0.000 -0.000) 0.000 3.813 ( 0.000 0.000 -0.000) 0.000 3.870 ( 0.000 0.000 -0.000) 0.000 4.587 ( 0.000 0.000 -0.000) 0.000 4.747 ( 0.000 0.000 -0.000) 0.000 5.809 ( 0.000 0.000 -0.000) 0.000 5.866 ( 0.000 0.000 -0.000) 0.000 10.413 ( 0.000 0.000 -0.000) 0.000 10.612 ( 0.000 0.000 -0.000) 0.000 11.410 ( 0.000 0.000 -0.000) 0.000 11.540 ( 0.000 0.000 -0.000) 0.000 14.886 ( 0.000 0.000 -0.000) 0.000 15.114 ( 0.000 0.000 -0.000) 0.000 15.183 ( 0.000 0.000 -0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/15360 10.0 31.837 33.407 41.988 0.000 -0.000 0.000 3/15360 20.0 8.054 8.572 8.043 0.000 -0.000 0.000 3/15360 30.0 4.435 4.585 3.995 0.000 -0.000 0.000 3/15360 40.0 3.055 3.127 2.631 0.000 -0.000 0.000 3/15360 50.0 2.340 2.389 1.968 0.000 -0.000 0.000 3/15360 60.0 1.906 1.944 1.580 0.000 -0.000 0.000 3/15360 70.0 1.616 1.645 1.329 0.000 -0.000 0.000 3/15360 80.0 1.410 1.430 1.154 0.000 -0.000 0.000 3/15360 90.0 1.257 1.268 1.025 0.000 -0.000 0.000 3/15360 100.0 1.139 1.141 0.927 0.000 -0.000 0.000 3/15360 110.0 1.044 1.039 0.849 0.000 -0.000 0.000 3/15360 120.0 0.967 0.955 0.786 0.000 -0.000 0.000 3/15360 130.0 0.902 0.884 0.733 0.000 -0.000 0.000 3/15360 140.0 0.846 0.824 0.687 0.000 -0.000 0.000 3/15360 150.0 0.798 0.772 0.648 0.000 -0.000 0.000 3/15360 160.0 0.756 0.726 0.614 0.000 -0.000 0.000 3/15360 170.0 0.718 0.686 0.583 0.000 -0.000 0.000 3/15360 180.0 0.684 0.650 0.556 0.000 -0.000 0.000 3/15360 190.0 0.654 0.618 0.531 0.000 -0.000 0.000 3/15360 200.0 0.626 0.589 0.508 0.000 -0.000 0.000 3/15360 210.0 0.600 0.562 0.487 0.000 -0.000 0.000 3/15360 220.0 0.577 0.538 0.468 0.000 -0.000 0.000 3/15360 230.0 0.555 0.516 0.450 0.000 -0.000 0.000 3/15360 240.0 0.535 0.496 0.434 0.000 -0.000 0.000 3/15360 250.0 0.516 0.477 0.419 0.000 -0.000 0.000 3/15360 260.0 0.498 0.459 0.404 0.000 -0.000 0.000 3/15360 270.0 0.482 0.443 0.391 0.000 -0.000 0.000 3/15360 280.0 0.467 0.428 0.379 0.000 -0.000 0.000 3/15360 290.0 0.452 0.414 0.367 0.000 -0.000 0.000 3/15360 300.0 0.439 0.401 0.356 0.000 -0.000 0.000 3/15360 310.0 0.426 0.388 0.346 0.000 -0.000 0.000 3/15360 320.0 0.414 0.377 0.336 0.000 -0.000 0.000 3/15360 330.0 0.402 0.366 0.326 0.000 -0.000 0.000 3/15360 340.0 0.391 0.355 0.318 0.000 -0.000 0.000 3/15360 350.0 0.381 0.346 0.309 0.000 -0.000 0.000 3/15360 360.0 0.371 0.336 0.301 0.000 -0.000 0.000 3/15360 370.0 0.362 0.328 0.294 0.000 -0.000 0.000 3/15360 380.0 0.353 0.319 0.287 0.000 -0.000 0.000 3/15360 390.0 0.345 0.311 0.280 0.000 -0.000 0.000 3/15360 400.0 0.337 0.304 0.273 0.000 -0.000 0.000 3/15360 410.0 0.329 0.297 0.267 0.000 -0.000 0.000 3/15360 420.0 0.322 0.290 0.261 0.000 -0.000 0.000 3/15360 430.0 0.315 0.283 0.255 0.000 -0.000 0.000 3/15360 440.0 0.308 0.277 0.250 0.000 -0.000 0.000 3/15360 450.0 0.301 0.271 0.245 0.000 -0.000 0.000 3/15360 460.0 0.295 0.265 0.240 0.000 -0.000 0.000 3/15360 470.0 0.289 0.260 0.235 0.000 -0.000 0.000 3/15360 480.0 0.283 0.254 0.230 0.000 -0.000 0.000 3/15360 490.0 0.278 0.249 0.226 0.000 -0.000 0.000 3/15360 500.0 0.273 0.244 0.221 0.000 -0.000 0.000 3/15360 510.0 0.268 0.240 0.217 0.000 -0.000 0.000 3/15360 520.0 0.263 0.235 0.213 0.000 -0.000 0.000 3/15360 530.0 0.258 0.231 0.209 0.000 -0.000 0.000 3/15360 540.0 0.253 0.227 0.205 0.000 -0.000 0.000 3/15360 550.0 0.249 0.222 0.202 0.000 -0.000 0.000 3/15360 560.0 0.245 0.219 0.198 0.000 -0.000 0.000 3/15360 570.0 0.240 0.215 0.195 0.000 -0.000 0.000 3/15360 580.0 0.236 0.211 0.192 0.000 -0.000 0.000 3/15360 590.0 0.233 0.208 0.189 0.000 -0.000 0.000 3/15360 600.0 0.229 0.204 0.186 0.000 -0.000 0.000 3/15360 610.0 0.225 0.201 0.183 0.000 -0.000 0.000 3/15360 620.0 0.222 0.198 0.180 0.000 -0.000 0.000 3/15360 630.0 0.218 0.195 0.177 0.000 -0.000 0.000 3/15360 640.0 0.215 0.192 0.174 0.000 -0.000 0.000 3/15360 650.0 0.212 0.189 0.172 0.000 -0.000 0.000 3/15360 660.0 0.209 0.186 0.169 0.000 -0.000 0.000 3/15360 670.0 0.206 0.183 0.167 0.000 -0.000 0.000 3/15360 680.0 0.203 0.181 0.164 0.000 -0.000 0.000 3/15360 690.0 0.200 0.178 0.162 0.000 -0.000 0.000 3/15360 700.0 0.197 0.175 0.160 0.000 -0.000 0.000 3/15360 710.0 0.194 0.173 0.158 0.000 -0.000 0.000 3/15360 720.0 0.192 0.171 0.155 0.000 -0.000 0.000 3/15360 730.0 0.189 0.168 0.153 0.000 -0.000 0.000 3/15360 740.0 0.187 0.166 0.151 0.000 -0.000 0.000 3/15360 750.0 0.184 0.164 0.149 0.000 -0.000 0.000 3/15360 760.0 0.182 0.162 0.147 0.000 -0.000 0.000 3/15360 770.0 0.179 0.160 0.146 0.000 -0.000 0.000 3/15360 780.0 0.177 0.158 0.144 0.000 -0.000 0.000 3/15360 790.0 0.175 0.156 0.142 0.000 -0.000 0.000 3/15360 800.0 0.173 0.154 0.140 0.000 -0.000 0.000 3/15360 810.0 0.171 0.152 0.139 0.000 -0.000 0.000 3/15360 820.0 0.169 0.150 0.137 0.000 -0.000 0.000 3/15360 830.0 0.167 0.148 0.135 0.000 -0.000 0.000 3/15360 840.0 0.165 0.146 0.134 0.000 -0.000 0.000 3/15360 850.0 0.163 0.145 0.132 0.000 -0.000 0.000 3/15360 860.0 0.161 0.143 0.131 0.000 -0.000 0.000 3/15360 870.0 0.159 0.141 0.129 0.000 -0.000 0.000 3/15360 880.0 0.157 0.140 0.128 0.000 -0.000 0.000 3/15360 890.0 0.156 0.138 0.126 0.000 -0.000 0.000 3/15360 900.0 0.154 0.137 0.125 0.000 -0.000 0.000 3/15360 910.0 0.152 0.135 0.124 0.000 -0.000 0.000 3/15360 920.0 0.151 0.134 0.122 0.000 -0.000 0.000 3/15360 930.0 0.149 0.132 0.121 0.000 -0.000 0.000 3/15360 940.0 0.147 0.131 0.120 0.000 -0.000 0.000 3/15360 950.0 0.146 0.130 0.118 0.000 -0.000 0.000 3/15360 960.0 0.144 0.128 0.117 0.000 -0.000 0.000 3/15360 970.0 0.143 0.127 0.116 0.000 -0.000 0.000 3/15360 980.0 0.142 0.126 0.115 0.000 -0.000 0.000 3/15360 990.0 0.140 0.124 0.114 0.000 -0.000 0.000 3/15360 1000.0 0.139 0.123 0.113 0.000 -0.000 0.000 3/15360 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:04:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|