----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 16:01:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 3] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmme (67) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.265282860000000 -6.926398254999999 0.000000000000000 b 3.265282860000000 6.926398254999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.038414509999999 Atomic positions (fractional): *1 Cs 0.25000000000000 0.75000000000000 0.23309489685978 132.905 2 Cs 0.75000000000000 0.25000000000000 0.76690510314022 132.905 *3 Cd 0.75000000000000 0.75000000000000 0.50000000000000 112.411 4 Cd 0.25000000000000 0.25000000000000 0.50000000000000 112.411 *5 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 6 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 *7 S 0.11001592687452 0.88998407312548 0.71365517437427 32.065 8 S 0.38998407312548 0.61001592687452 0.71365517437427 32.065 9 S 0.61001592687452 0.38998407312548 0.28634482562573 32.065 10 S 0.88998407312548 0.11001592687452 0.28634482562573 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.530565719999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.852796509999997 0.000000000000000 c 0.000000000000000 0.000000000000000 6.038414509999999 Atomic positions (fractional): *1 Cs 0.50000000000000 0.25000000000000 0.23309489685978 132.905 > 1 2 Cs 0.00000000000000 0.25000000000000 0.76690510314022 132.905 > 2 3 Cs 0.00000000000000 0.75000000000000 0.23309489685978 132.905 > 1 4 Cs 0.50000000000000 0.75000000000000 0.76690510314022 132.905 > 2 *5 Cd 0.75000000000000 0.00000000000000 0.50000000000000 112.411 > 3 6 Cd 0.25000000000000 0.00000000000000 0.50000000000000 112.411 > 4 7 Cd 0.25000000000000 0.50000000000000 0.50000000000000 112.411 > 3 8 Cd 0.75000000000000 0.50000000000000 0.50000000000000 112.411 > 4 *9 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 5 10 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 6 11 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 5 12 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 6 *13 S 0.50000000000000 0.38998407312548 0.71365517437427 32.065 > 7 14 S 0.50000000000000 0.11001592687452 0.71365517437427 32.065 > 8 15 S 0.00000000000000 0.38998407312548 0.28634482562573 32.065 > 9 16 S 0.00000000000000 0.11001592687452 0.28634482562573 32.065 > 10 17 S 0.00000000000000 0.88998407312548 0.71365517437427 32.065 > 7 18 S 0.00000000000000 0.61001592687452 0.71365517437427 32.065 > 8 19 S 0.50000000000000 0.88998407312548 0.28634482562573 32.065 > 9 20 S 0.50000000000000 0.61001592687452 0.28634482562573 32.065 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.061131439999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.852796509999997 0.000000000000000 c 0.000000000000000 0.000000000000000 18.115243529999997 Atomic positions (fractional): *1 Cs 0.25000000000000 0.25000000000000 0.07769829895326 132.905 > 1 2 Cs 0.75000000000000 0.25000000000000 0.07769829895326 132.905 > 1 3 Cs 0.25000000000000 0.25000000000000 0.41103163228659 132.905 > 1 4 Cs 0.75000000000000 0.25000000000000 0.41103163228659 132.905 > 1 5 Cs 0.25000000000000 0.25000000000000 0.74436496561993 132.905 > 1 6 Cs 0.75000000000000 0.25000000000000 0.74436496561993 132.905 > 1 7 Cs 0.00000000000000 0.25000000000000 0.25563503438007 132.905 > 2 8 Cs 0.50000000000000 0.25000000000000 0.25563503438007 132.905 > 2 9 Cs 0.00000000000000 0.25000000000000 0.58896836771341 132.905 > 2 10 Cs 0.50000000000000 0.25000000000000 0.58896836771341 132.905 > 2 11 Cs 0.00000000000000 0.25000000000000 0.92230170104674 132.905 > 2 12 Cs 0.50000000000000 0.25000000000000 0.92230170104674 132.905 > 2 13 Cs 0.00000000000000 0.75000000000000 0.07769829895326 132.905 > 1 14 Cs 0.50000000000000 0.75000000000000 0.07769829895326 132.905 > 1 15 Cs 0.00000000000000 0.75000000000000 0.41103163228659 132.905 > 1 16 Cs 0.50000000000000 0.75000000000000 0.41103163228659 132.905 > 1 17 Cs 0.00000000000000 0.75000000000000 0.74436496561993 132.905 > 1 18 Cs 0.50000000000000 0.75000000000000 0.74436496561993 132.905 > 1 19 Cs 0.25000000000000 0.75000000000000 0.25563503438007 132.905 > 2 20 Cs 0.75000000000000 0.75000000000000 0.25563503438007 132.905 > 2 21 Cs 0.25000000000000 0.75000000000000 0.58896836771341 132.905 > 2 22 Cs 0.75000000000000 0.75000000000000 0.58896836771341 132.905 > 2 23 Cs 0.25000000000000 0.75000000000000 0.92230170104674 132.905 > 2 24 Cs 0.75000000000000 0.75000000000000 0.92230170104674 132.905 > 2 *25 Cd 0.37500000000000 0.00000000000000 0.16666666666667 112.411 > 3 26 Cd 0.87500000000000 0.00000000000000 0.16666666666667 112.411 > 3 27 Cd 0.37500000000000 0.00000000000000 0.50000000000000 112.411 > 3 28 Cd 0.87500000000000 0.00000000000000 0.50000000000000 112.411 > 3 29 Cd 0.37500000000000 0.00000000000000 0.83333333333333 112.411 > 3 30 Cd 0.87500000000000 0.00000000000000 0.83333333333333 112.411 > 3 31 Cd 0.12500000000000 0.00000000000000 0.16666666666667 112.411 > 4 32 Cd 0.62500000000000 0.00000000000000 0.16666666666667 112.411 > 4 33 Cd 0.12500000000000 0.00000000000000 0.50000000000000 112.411 > 4 34 Cd 0.62500000000000 0.00000000000000 0.50000000000000 112.411 > 4 35 Cd 0.12500000000000 0.00000000000000 0.83333333333333 112.411 > 4 36 Cd 0.62500000000000 0.00000000000000 0.83333333333333 112.411 > 4 37 Cd 0.12500000000000 0.50000000000000 0.16666666666667 112.411 > 3 38 Cd 0.62500000000000 0.50000000000000 0.16666666666667 112.411 > 3 39 Cd 0.12500000000000 0.50000000000000 0.50000000000000 112.411 > 3 40 Cd 0.62500000000000 0.50000000000000 0.50000000000000 112.411 > 3 41 Cd 0.12500000000000 0.50000000000000 0.83333333333333 112.411 > 3 42 Cd 0.62500000000000 0.50000000000000 0.83333333333333 112.411 > 3 43 Cd 0.37500000000000 0.50000000000000 0.16666666666667 112.411 > 4 44 Cd 0.87500000000000 0.50000000000000 0.16666666666667 112.411 > 4 45 Cd 0.37500000000000 0.50000000000000 0.50000000000000 112.411 > 4 46 Cd 0.87500000000000 0.50000000000000 0.50000000000000 112.411 > 4 47 Cd 0.37500000000000 0.50000000000000 0.83333333333333 112.411 > 4 48 Cd 0.87500000000000 0.50000000000000 0.83333333333333 112.411 > 4 *49 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 5 50 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 5 51 Au 0.00000000000000 0.00000000000000 0.33333333333333 196.967 > 5 52 Au 0.50000000000000 0.00000000000000 0.33333333333333 196.967 > 5 53 Au 0.00000000000000 0.00000000000000 0.66666666666667 196.967 > 5 54 Au 0.50000000000000 0.00000000000000 0.66666666666667 196.967 > 5 55 Au 0.25000000000000 0.00000000000000 0.00000000000000 196.967 > 6 56 Au 0.75000000000000 0.00000000000000 0.00000000000000 196.967 > 6 57 Au 0.25000000000000 0.00000000000000 0.33333333333333 196.967 > 6 58 Au 0.75000000000000 0.00000000000000 0.33333333333333 196.967 > 6 59 Au 0.25000000000000 0.00000000000000 0.66666666666667 196.967 > 6 60 Au 0.75000000000000 0.00000000000000 0.66666666666667 196.967 > 6 61 Au 0.25000000000000 0.50000000000000 0.00000000000000 196.967 > 5 62 Au 0.75000000000000 0.50000000000000 0.00000000000000 196.967 > 5 63 Au 0.25000000000000 0.50000000000000 0.33333333333333 196.967 > 5 64 Au 0.75000000000000 0.50000000000000 0.33333333333333 196.967 > 5 65 Au 0.25000000000000 0.50000000000000 0.66666666666667 196.967 > 5 66 Au 0.75000000000000 0.50000000000000 0.66666666666667 196.967 > 5 67 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 6 68 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 6 69 Au 0.00000000000000 0.50000000000000 0.33333333333333 196.967 > 6 70 Au 0.50000000000000 0.50000000000000 0.33333333333333 196.967 > 6 71 Au 0.00000000000000 0.50000000000000 0.66666666666667 196.967 > 6 72 Au 0.50000000000000 0.50000000000000 0.66666666666667 196.967 > 6 *73 S 0.25000000000000 0.38998407312548 0.23788505812476 32.065 > 7 74 S 0.75000000000000 0.38998407312548 0.23788505812476 32.065 > 7 75 S 0.25000000000000 0.38998407312548 0.57121839145809 32.065 > 7 76 S 0.75000000000000 0.38998407312548 0.57121839145809 32.065 > 7 77 S 0.25000000000000 0.38998407312548 0.90455172479142 32.065 > 7 78 S 0.75000000000000 0.38998407312548 0.90455172479142 32.065 > 7 79 S 0.25000000000000 0.11001592687452 0.23788505812476 32.065 > 8 80 S 0.75000000000000 0.11001592687452 0.23788505812476 32.065 > 8 81 S 0.25000000000000 0.11001592687452 0.57121839145809 32.065 > 8 82 S 0.75000000000000 0.11001592687452 0.57121839145809 32.065 > 8 83 S 0.25000000000000 0.11001592687452 0.90455172479142 32.065 > 8 84 S 0.75000000000000 0.11001592687452 0.90455172479142 32.065 > 8 85 S 0.00000000000000 0.38998407312548 0.09544827520858 32.065 > 9 86 S 0.50000000000000 0.38998407312548 0.09544827520858 32.065 > 9 87 S 0.00000000000000 0.38998407312548 0.42878160854191 32.065 > 9 88 S 0.50000000000000 0.38998407312548 0.42878160854191 32.065 > 9 89 S 0.00000000000000 0.38998407312548 0.76211494187524 32.065 > 9 90 S 0.50000000000000 0.38998407312548 0.76211494187524 32.065 > 9 91 S 0.00000000000000 0.11001592687452 0.09544827520858 32.065 > 10 92 S 0.50000000000000 0.11001592687452 0.09544827520858 32.065 > 10 93 S 0.00000000000000 0.11001592687452 0.42878160854191 32.065 > 10 94 S 0.50000000000000 0.11001592687452 0.42878160854191 32.065 > 10 95 S 0.00000000000000 0.11001592687452 0.76211494187524 32.065 > 10 96 S 0.50000000000000 0.11001592687452 0.76211494187524 32.065 > 10 97 S 0.00000000000000 0.88998407312548 0.23788505812476 32.065 > 7 98 S 0.50000000000000 0.88998407312548 0.23788505812476 32.065 > 7 99 S 0.00000000000000 0.88998407312548 0.57121839145809 32.065 > 7 100 S 0.50000000000000 0.88998407312548 0.57121839145809 32.065 > 7 101 S 0.00000000000000 0.88998407312548 0.90455172479142 32.065 > 7 102 S 0.50000000000000 0.88998407312548 0.90455172479142 32.065 > 7 103 S 0.00000000000000 0.61001592687452 0.23788505812476 32.065 > 8 104 S 0.50000000000000 0.61001592687452 0.23788505812476 32.065 > 8 105 S 0.00000000000000 0.61001592687452 0.57121839145809 32.065 > 8 106 S 0.50000000000000 0.61001592687452 0.57121839145809 32.065 > 8 107 S 0.00000000000000 0.61001592687452 0.90455172479142 32.065 > 8 108 S 0.50000000000000 0.61001592687452 0.90455172479142 32.065 > 8 109 S 0.25000000000000 0.88998407312548 0.09544827520858 32.065 > 9 110 S 0.75000000000000 0.88998407312548 0.09544827520858 32.065 > 9 111 S 0.25000000000000 0.88998407312548 0.42878160854191 32.065 > 9 112 S 0.75000000000000 0.88998407312548 0.42878160854191 32.065 > 9 113 S 0.25000000000000 0.88998407312548 0.76211494187524 32.065 > 9 114 S 0.75000000000000 0.88998407312548 0.76211494187524 32.065 > 9 115 S 0.25000000000000 0.61001592687452 0.09544827520858 32.065 > 10 116 S 0.75000000000000 0.61001592687452 0.09544827520858 32.065 > 10 117 S 0.25000000000000 0.61001592687452 0.42878160854191 32.065 > 10 118 S 0.75000000000000 0.61001592687452 0.42878160854191 32.065 > 10 119 S 0.25000000000000 0.61001592687452 0.76211494187524 32.065 > 10 120 S 0.75000000000000 0.61001592687452 0.76211494187524 32.065 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.7988689 0.0000000 0.0000000 0.0000000 4.6045377 0.0000000 0.0000000 0.0000000 5.9235971 -------------------------- Born effective charges -------------------------- 1 Cs 1.2781243 0.0000000 0.0000000 0.0000000 1.8385247 0.0000000 0.0000000 0.0000000 1.3923371 2 Cs 1.2781243 0.0000000 0.0000000 0.0000000 1.8385247 0.0000000 0.0000000 0.0000000 1.3923371 3 Cd 2.4996330 0.0000000 0.0000000 0.0000000 1.0596549 0.0000000 0.0000000 0.0000000 2.2566557 4 Cd 2.4996330 0.0000000 0.0000000 0.0000000 1.0596549 0.0000000 0.0000000 0.0000000 2.2566557 5 Au 0.1751277 0.0000000 0.0000000 0.0000000 0.0100040 0.6625953 0.0000000 0.9530771 0.4450661 6 Au 0.1751277 0.0000000 0.0000000 0.0000000 0.0100040 -0.6625953 0.0000000 -0.9530771 0.4450661 7 S -1.9764425 0.0000000 0.0000000 0.0000000 -1.4540918 0.0257351 0.0000000 0.2440878 -2.0470295 8 S -1.9764425 0.0000000 0.0000000 0.0000000 -1.4540918 -0.0257351 0.0000000 -0.2440878 -2.0470295 9 S -1.9764425 0.0000000 0.0000000 0.0000000 -1.4540918 -0.0257351 0.0000000 -0.2440878 -2.0470295 10 S -1.9764425 0.0000000 0.0000000 0.0000000 -1.4540918 0.0257351 0.0000000 0.2440878 -2.0470295 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 360/360 Permutation basis: 6366/6366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 804 Number of blocks in projector: 804 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: 194 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 94 Use standard eigh solver. Tree of FC basis block matrices: - (804, 788), data: False |-- (94, 94), data: True |-- (96, 96), data: True |-- (140, 136), data: True |-- (140, 136), data: True |-- (140, 136), data: True |-- (194, 190), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 160 - Time: 0.791 Solver_block: 160 / 160 - Time: 0.530 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.341 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 360/360 Permutation basis: 6366/6366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 804 Number of blocks in projector: 804 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: 194 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 94 Use standard eigh solver. Tree of FC basis block matrices: - (804, 788), data: False |-- (94, 94), data: True |-- (96, 96), data: True |-- (140, 136), data: True |-- (140, 136), data: True |-- (140, 136), data: True |-- (194, 190), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 16:01:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 16:01:29]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 3] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmme (67) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.265282860000000 -6.926398254999999 0.000000000000000 b 3.265282860000000 6.926398254999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.038414509999999 Atomic positions (fractional): 1 Cs 0.25000000000000 0.75000000000000 0.23309489685978 132.905 2 Cs 0.75000000000000 0.25000000000000 0.76690510314022 132.905 3 Cd 0.75000000000000 0.75000000000000 0.50000000000000 112.411 4 Cd 0.25000000000000 0.25000000000000 0.50000000000000 112.411 5 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 6 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 7 S 0.11001592687452 0.88998407312548 0.71365517437427 32.065 8 S 0.38998407312548 0.61001592687452 0.71365517437427 32.065 9 S 0.61001592687452 0.38998407312548 0.28634482562573 32.065 10 S 0.88998407312548 0.11001592687452 0.28634482562573 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.061131439999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.852796509999997 0.000000000000000 c 0.000000000000000 0.000000000000000 18.115243529999997 Atomic positions (fractional): 1 Cs 0.25000000000000 0.25000000000000 0.07769829895326 132.905 > 1 2 Cs 0.75000000000000 0.25000000000000 0.07769829895326 132.905 > 1 3 Cs 0.25000000000000 0.25000000000000 0.41103163228659 132.905 > 1 4 Cs 0.75000000000000 0.25000000000000 0.41103163228659 132.905 > 1 5 Cs 0.25000000000000 0.25000000000000 0.74436496561993 132.905 > 1 6 Cs 0.75000000000000 0.25000000000000 0.74436496561993 132.905 > 1 7 Cs 0.00000000000000 0.25000000000000 0.25563503438007 132.905 > 7 8 Cs 0.50000000000000 0.25000000000000 0.25563503438007 132.905 > 7 9 Cs 0.00000000000000 0.25000000000000 0.58896836771341 132.905 > 7 10 Cs 0.50000000000000 0.25000000000000 0.58896836771341 132.905 > 7 11 Cs 0.00000000000000 0.25000000000000 0.92230170104674 132.905 > 7 12 Cs 0.50000000000000 0.25000000000000 0.92230170104674 132.905 > 7 13 Cs 0.00000000000000 0.75000000000000 0.07769829895326 132.905 > 1 14 Cs 0.50000000000000 0.75000000000000 0.07769829895326 132.905 > 1 15 Cs 0.00000000000000 0.75000000000000 0.41103163228659 132.905 > 1 16 Cs 0.50000000000000 0.75000000000000 0.41103163228659 132.905 > 1 17 Cs 0.00000000000000 0.75000000000000 0.74436496561993 132.905 > 1 18 Cs 0.50000000000000 0.75000000000000 0.74436496561993 132.905 > 1 19 Cs 0.25000000000000 0.75000000000000 0.25563503438007 132.905 > 7 20 Cs 0.75000000000000 0.75000000000000 0.25563503438007 132.905 > 7 21 Cs 0.25000000000000 0.75000000000000 0.58896836771341 132.905 > 7 22 Cs 0.75000000000000 0.75000000000000 0.58896836771341 132.905 > 7 23 Cs 0.25000000000000 0.75000000000000 0.92230170104674 132.905 > 7 24 Cs 0.75000000000000 0.75000000000000 0.92230170104674 132.905 > 7 25 Cd 0.37500000000000 0.00000000000000 0.16666666666667 112.411 > 25 26 Cd 0.87500000000000 0.00000000000000 0.16666666666667 112.411 > 25 27 Cd 0.37500000000000 0.00000000000000 0.50000000000000 112.411 > 25 28 Cd 0.87500000000000 0.00000000000000 0.50000000000000 112.411 > 25 29 Cd 0.37500000000000 0.00000000000000 0.83333333333333 112.411 > 25 30 Cd 0.87500000000000 0.00000000000000 0.83333333333333 112.411 > 25 31 Cd 0.12500000000000 0.00000000000000 0.16666666666667 112.411 > 31 32 Cd 0.62500000000000 0.00000000000000 0.16666666666667 112.411 > 31 33 Cd 0.12500000000000 0.00000000000000 0.50000000000000 112.411 > 31 34 Cd 0.62500000000000 0.00000000000000 0.50000000000000 112.411 > 31 35 Cd 0.12500000000000 0.00000000000000 0.83333333333333 112.411 > 31 36 Cd 0.62500000000000 0.00000000000000 0.83333333333333 112.411 > 31 37 Cd 0.12500000000000 0.50000000000000 0.16666666666667 112.411 > 25 38 Cd 0.62500000000000 0.50000000000000 0.16666666666667 112.411 > 25 39 Cd 0.12500000000000 0.50000000000000 0.50000000000000 112.411 > 25 40 Cd 0.62500000000000 0.50000000000000 0.50000000000000 112.411 > 25 41 Cd 0.12500000000000 0.50000000000000 0.83333333333333 112.411 > 25 42 Cd 0.62500000000000 0.50000000000000 0.83333333333333 112.411 > 25 43 Cd 0.37500000000000 0.50000000000000 0.16666666666667 112.411 > 31 44 Cd 0.87500000000000 0.50000000000000 0.16666666666667 112.411 > 31 45 Cd 0.37500000000000 0.50000000000000 0.50000000000000 112.411 > 31 46 Cd 0.87500000000000 0.50000000000000 0.50000000000000 112.411 > 31 47 Cd 0.37500000000000 0.50000000000000 0.83333333333333 112.411 > 31 48 Cd 0.87500000000000 0.50000000000000 0.83333333333333 112.411 > 31 49 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 49 50 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 49 51 Au 0.00000000000000 0.00000000000000 0.33333333333333 196.967 > 49 52 Au 0.50000000000000 0.00000000000000 0.33333333333333 196.967 > 49 53 Au 0.00000000000000 0.00000000000000 0.66666666666667 196.967 > 49 54 Au 0.50000000000000 0.00000000000000 0.66666666666667 196.967 > 49 55 Au 0.25000000000000 0.00000000000000 0.00000000000000 196.967 > 55 56 Au 0.75000000000000 0.00000000000000 0.00000000000000 196.967 > 55 57 Au 0.25000000000000 0.00000000000000 0.33333333333333 196.967 > 55 58 Au 0.75000000000000 0.00000000000000 0.33333333333333 196.967 > 55 59 Au 0.25000000000000 0.00000000000000 0.66666666666667 196.967 > 55 60 Au 0.75000000000000 0.00000000000000 0.66666666666667 196.967 > 55 61 Au 0.25000000000000 0.50000000000000 0.00000000000000 196.967 > 49 62 Au 0.75000000000000 0.50000000000000 0.00000000000000 196.967 > 49 63 Au 0.25000000000000 0.50000000000000 0.33333333333333 196.967 > 49 64 Au 0.75000000000000 0.50000000000000 0.33333333333333 196.967 > 49 65 Au 0.25000000000000 0.50000000000000 0.66666666666667 196.967 > 49 66 Au 0.75000000000000 0.50000000000000 0.66666666666667 196.967 > 49 67 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 55 68 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 55 69 Au 0.00000000000000 0.50000000000000 0.33333333333333 196.967 > 55 70 Au 0.50000000000000 0.50000000000000 0.33333333333333 196.967 > 55 71 Au 0.00000000000000 0.50000000000000 0.66666666666667 196.967 > 55 72 Au 0.50000000000000 0.50000000000000 0.66666666666667 196.967 > 55 73 S 0.25000000000000 0.38998407312548 0.23788505812476 32.065 > 73 74 S 0.75000000000000 0.38998407312548 0.23788505812476 32.065 > 73 75 S 0.25000000000000 0.38998407312548 0.57121839145809 32.065 > 73 76 S 0.75000000000000 0.38998407312548 0.57121839145809 32.065 > 73 77 S 0.25000000000000 0.38998407312548 0.90455172479142 32.065 > 73 78 S 0.75000000000000 0.38998407312548 0.90455172479142 32.065 > 73 79 S 0.25000000000000 0.11001592687452 0.23788505812476 32.065 > 79 80 S 0.75000000000000 0.11001592687452 0.23788505812476 32.065 > 79 81 S 0.25000000000000 0.11001592687452 0.57121839145809 32.065 > 79 82 S 0.75000000000000 0.11001592687452 0.57121839145809 32.065 > 79 83 S 0.25000000000000 0.11001592687452 0.90455172479142 32.065 > 79 84 S 0.75000000000000 0.11001592687452 0.90455172479142 32.065 > 79 85 S 0.00000000000000 0.38998407312548 0.09544827520858 32.065 > 85 86 S 0.50000000000000 0.38998407312548 0.09544827520858 32.065 > 85 87 S 0.00000000000000 0.38998407312548 0.42878160854191 32.065 > 85 88 S 0.50000000000000 0.38998407312548 0.42878160854191 32.065 > 85 89 S 0.00000000000000 0.38998407312548 0.76211494187524 32.065 > 85 90 S 0.50000000000000 0.38998407312548 0.76211494187524 32.065 > 85 91 S 0.00000000000000 0.11001592687452 0.09544827520858 32.065 > 91 92 S 0.50000000000000 0.11001592687452 0.09544827520858 32.065 > 91 93 S 0.00000000000000 0.11001592687452 0.42878160854191 32.065 > 91 94 S 0.50000000000000 0.11001592687452 0.42878160854191 32.065 > 91 95 S 0.00000000000000 0.11001592687452 0.76211494187524 32.065 > 91 96 S 0.50000000000000 0.11001592687452 0.76211494187524 32.065 > 91 97 S 0.00000000000000 0.88998407312548 0.23788505812476 32.065 > 73 98 S 0.50000000000000 0.88998407312548 0.23788505812476 32.065 > 73 99 S 0.00000000000000 0.88998407312548 0.57121839145809 32.065 > 73 100 S 0.50000000000000 0.88998407312548 0.57121839145809 32.065 > 73 101 S 0.00000000000000 0.88998407312548 0.90455172479142 32.065 > 73 102 S 0.50000000000000 0.88998407312548 0.90455172479142 32.065 > 73 103 S 0.00000000000000 0.61001592687452 0.23788505812476 32.065 > 79 104 S 0.50000000000000 0.61001592687452 0.23788505812476 32.065 > 79 105 S 0.00000000000000 0.61001592687452 0.57121839145809 32.065 > 79 106 S 0.50000000000000 0.61001592687452 0.57121839145809 32.065 > 79 107 S 0.00000000000000 0.61001592687452 0.90455172479142 32.065 > 79 108 S 0.50000000000000 0.61001592687452 0.90455172479142 32.065 > 79 109 S 0.25000000000000 0.88998407312548 0.09544827520858 32.065 > 85 110 S 0.75000000000000 0.88998407312548 0.09544827520858 32.065 > 85 111 S 0.25000000000000 0.88998407312548 0.42878160854191 32.065 > 85 112 S 0.75000000000000 0.88998407312548 0.42878160854191 32.065 > 85 113 S 0.25000000000000 0.88998407312548 0.76211494187524 32.065 > 85 114 S 0.75000000000000 0.88998407312548 0.76211494187524 32.065 > 85 115 S 0.25000000000000 0.61001592687452 0.09544827520858 32.065 > 91 116 S 0.75000000000000 0.61001592687452 0.09544827520858 32.065 > 91 117 S 0.25000000000000 0.61001592687452 0.42878160854191 32.065 > 91 118 S 0.75000000000000 0.61001592687452 0.42878160854191 32.065 > 91 119 S 0.25000000000000 0.61001592687452 0.76211494187524 32.065 > 91 120 S 0.75000000000000 0.61001592687452 0.76211494187524 32.065 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.7988689 0.0000000 0.0000000 0.0000000 4.6045377 0.0000000 0.0000000 0.0000000 5.9235971 -------------------------- Born effective charges -------------------------- 1 Cs 1.2781243 0.0000000 0.0000000 0.0000000 1.8385247 0.0000000 0.0000000 0.0000000 1.3923371 2 Cs 1.2781243 0.0000000 0.0000000 0.0000000 1.8385247 0.0000000 0.0000000 0.0000000 1.3923371 3 Cd 2.4996330 0.0000000 0.0000000 0.0000000 1.0596549 0.0000000 0.0000000 0.0000000 2.2566557 4 Cd 2.4996330 0.0000000 0.0000000 0.0000000 1.0596549 0.0000000 0.0000000 0.0000000 2.2566557 5 Au 0.1751277 0.0000000 0.0000000 0.0000000 0.0100040 0.6625953 0.0000000 0.9530771 0.4450661 6 Au 0.1751277 0.0000000 0.0000000 0.0000000 0.0100040 -0.6625953 0.0000000 -0.9530771 0.4450661 7 S -1.9764425 0.0000000 0.0000000 0.0000000 -1.4540918 0.0257351 0.0000000 0.2440878 -2.0470295 8 S -1.9764425 0.0000000 0.0000000 0.0000000 -1.4540918 -0.0257351 0.0000000 -0.2440878 -2.0470295 9 S -1.9764425 0.0000000 0.0000000 0.0000000 -1.4540918 -0.0257351 0.0000000 -0.2440878 -2.0470295 10 S -1.9764425 0.0000000 0.0000000 0.0000000 -1.4540918 0.0257351 0.0000000 0.2440878 -2.0470295 ---------------------------------------------------------------------------- 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[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yz) -0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 16:01:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 16:01:42]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 3] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmme (67) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.265282860000000 -6.926398254999999 0.000000000000000 b 3.265282860000000 6.926398254999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.038414509999999 Atomic positions (fractional): 1 Cs 0.25000000000000 0.75000000000000 0.23309489685978 132.905 2 Cs 0.75000000000000 0.25000000000000 0.76690510314022 132.905 3 Cd 0.75000000000000 0.75000000000000 0.50000000000000 112.411 4 Cd 0.25000000000000 0.25000000000000 0.50000000000000 112.411 5 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 6 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 7 S 0.11001592687452 0.88998407312548 0.71365517437427 32.065 8 S 0.38998407312548 0.61001592687452 0.71365517437427 32.065 9 S 0.61001592687452 0.38998407312548 0.28634482562573 32.065 10 S 0.88998407312548 0.11001592687452 0.28634482562573 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.061131439999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.852796509999997 0.000000000000000 c 0.000000000000000 0.000000000000000 18.115243529999997 Atomic positions (fractional): 1 Cs 0.25000000000000 0.25000000000000 0.07769829895326 132.905 > 1 2 Cs 0.75000000000000 0.25000000000000 0.07769829895326 132.905 > 1 3 Cs 0.25000000000000 0.25000000000000 0.41103163228659 132.905 > 1 4 Cs 0.75000000000000 0.25000000000000 0.41103163228659 132.905 > 1 5 Cs 0.25000000000000 0.25000000000000 0.74436496561993 132.905 > 1 6 Cs 0.75000000000000 0.25000000000000 0.74436496561993 132.905 > 1 7 Cs 0.00000000000000 0.25000000000000 0.25563503438007 132.905 > 7 8 Cs 0.50000000000000 0.25000000000000 0.25563503438007 132.905 > 7 9 Cs 0.00000000000000 0.25000000000000 0.58896836771341 132.905 > 7 10 Cs 0.50000000000000 0.25000000000000 0.58896836771341 132.905 > 7 11 Cs 0.00000000000000 0.25000000000000 0.92230170104674 132.905 > 7 12 Cs 0.50000000000000 0.25000000000000 0.92230170104674 132.905 > 7 13 Cs 0.00000000000000 0.75000000000000 0.07769829895326 132.905 > 1 14 Cs 0.50000000000000 0.75000000000000 0.07769829895326 132.905 > 1 15 Cs 0.00000000000000 0.75000000000000 0.41103163228659 132.905 > 1 16 Cs 0.50000000000000 0.75000000000000 0.41103163228659 132.905 > 1 17 Cs 0.00000000000000 0.75000000000000 0.74436496561993 132.905 > 1 18 Cs 0.50000000000000 0.75000000000000 0.74436496561993 132.905 > 1 19 Cs 0.25000000000000 0.75000000000000 0.25563503438007 132.905 > 7 20 Cs 0.75000000000000 0.75000000000000 0.25563503438007 132.905 > 7 21 Cs 0.25000000000000 0.75000000000000 0.58896836771341 132.905 > 7 22 Cs 0.75000000000000 0.75000000000000 0.58896836771341 132.905 > 7 23 Cs 0.25000000000000 0.75000000000000 0.92230170104674 132.905 > 7 24 Cs 0.75000000000000 0.75000000000000 0.92230170104674 132.905 > 7 25 Cd 0.37500000000000 0.00000000000000 0.16666666666667 112.411 > 25 26 Cd 0.87500000000000 0.00000000000000 0.16666666666667 112.411 > 25 27 Cd 0.37500000000000 0.00000000000000 0.50000000000000 112.411 > 25 28 Cd 0.87500000000000 0.00000000000000 0.50000000000000 112.411 > 25 29 Cd 0.37500000000000 0.00000000000000 0.83333333333333 112.411 > 25 30 Cd 0.87500000000000 0.00000000000000 0.83333333333333 112.411 > 25 31 Cd 0.12500000000000 0.00000000000000 0.16666666666667 112.411 > 31 32 Cd 0.62500000000000 0.00000000000000 0.16666666666667 112.411 > 31 33 Cd 0.12500000000000 0.00000000000000 0.50000000000000 112.411 > 31 34 Cd 0.62500000000000 0.00000000000000 0.50000000000000 112.411 > 31 35 Cd 0.12500000000000 0.00000000000000 0.83333333333333 112.411 > 31 36 Cd 0.62500000000000 0.00000000000000 0.83333333333333 112.411 > 31 37 Cd 0.12500000000000 0.50000000000000 0.16666666666667 112.411 > 25 38 Cd 0.62500000000000 0.50000000000000 0.16666666666667 112.411 > 25 39 Cd 0.12500000000000 0.50000000000000 0.50000000000000 112.411 > 25 40 Cd 0.62500000000000 0.50000000000000 0.50000000000000 112.411 > 25 41 Cd 0.12500000000000 0.50000000000000 0.83333333333333 112.411 > 25 42 Cd 0.62500000000000 0.50000000000000 0.83333333333333 112.411 > 25 43 Cd 0.37500000000000 0.50000000000000 0.16666666666667 112.411 > 31 44 Cd 0.87500000000000 0.50000000000000 0.16666666666667 112.411 > 31 45 Cd 0.37500000000000 0.50000000000000 0.50000000000000 112.411 > 31 46 Cd 0.87500000000000 0.50000000000000 0.50000000000000 112.411 > 31 47 Cd 0.37500000000000 0.50000000000000 0.83333333333333 112.411 > 31 48 Cd 0.87500000000000 0.50000000000000 0.83333333333333 112.411 > 31 49 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 49 50 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 49 51 Au 0.00000000000000 0.00000000000000 0.33333333333333 196.967 > 49 52 Au 0.50000000000000 0.00000000000000 0.33333333333333 196.967 > 49 53 Au 0.00000000000000 0.00000000000000 0.66666666666667 196.967 > 49 54 Au 0.50000000000000 0.00000000000000 0.66666666666667 196.967 > 49 55 Au 0.25000000000000 0.00000000000000 0.00000000000000 196.967 > 55 56 Au 0.75000000000000 0.00000000000000 0.00000000000000 196.967 > 55 57 Au 0.25000000000000 0.00000000000000 0.33333333333333 196.967 > 55 58 Au 0.75000000000000 0.00000000000000 0.33333333333333 196.967 > 55 59 Au 0.25000000000000 0.00000000000000 0.66666666666667 196.967 > 55 60 Au 0.75000000000000 0.00000000000000 0.66666666666667 196.967 > 55 61 Au 0.25000000000000 0.50000000000000 0.00000000000000 196.967 > 49 62 Au 0.75000000000000 0.50000000000000 0.00000000000000 196.967 > 49 63 Au 0.25000000000000 0.50000000000000 0.33333333333333 196.967 > 49 64 Au 0.75000000000000 0.50000000000000 0.33333333333333 196.967 > 49 65 Au 0.25000000000000 0.50000000000000 0.66666666666667 196.967 > 49 66 Au 0.75000000000000 0.50000000000000 0.66666666666667 196.967 > 49 67 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 55 68 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 55 69 Au 0.00000000000000 0.50000000000000 0.33333333333333 196.967 > 55 70 Au 0.50000000000000 0.50000000000000 0.33333333333333 196.967 > 55 71 Au 0.00000000000000 0.50000000000000 0.66666666666667 196.967 > 55 72 Au 0.50000000000000 0.50000000000000 0.66666666666667 196.967 > 55 73 S 0.25000000000000 0.38998407312548 0.23788505812476 32.065 > 73 74 S 0.75000000000000 0.38998407312548 0.23788505812476 32.065 > 73 75 S 0.25000000000000 0.38998407312548 0.57121839145809 32.065 > 73 76 S 0.75000000000000 0.38998407312548 0.57121839145809 32.065 > 73 77 S 0.25000000000000 0.38998407312548 0.90455172479142 32.065 > 73 78 S 0.75000000000000 0.38998407312548 0.90455172479142 32.065 > 73 79 S 0.25000000000000 0.11001592687452 0.23788505812476 32.065 > 79 80 S 0.75000000000000 0.11001592687452 0.23788505812476 32.065 > 79 81 S 0.25000000000000 0.11001592687452 0.57121839145809 32.065 > 79 82 S 0.75000000000000 0.11001592687452 0.57121839145809 32.065 > 79 83 S 0.25000000000000 0.11001592687452 0.90455172479142 32.065 > 79 84 S 0.75000000000000 0.11001592687452 0.90455172479142 32.065 > 79 85 S 0.00000000000000 0.38998407312548 0.09544827520858 32.065 > 85 86 S 0.50000000000000 0.38998407312548 0.09544827520858 32.065 > 85 87 S 0.00000000000000 0.38998407312548 0.42878160854191 32.065 > 85 88 S 0.50000000000000 0.38998407312548 0.42878160854191 32.065 > 85 89 S 0.00000000000000 0.38998407312548 0.76211494187524 32.065 > 85 90 S 0.50000000000000 0.38998407312548 0.76211494187524 32.065 > 85 91 S 0.00000000000000 0.11001592687452 0.09544827520858 32.065 > 91 92 S 0.50000000000000 0.11001592687452 0.09544827520858 32.065 > 91 93 S 0.00000000000000 0.11001592687452 0.42878160854191 32.065 > 91 94 S 0.50000000000000 0.11001592687452 0.42878160854191 32.065 > 91 95 S 0.00000000000000 0.11001592687452 0.76211494187524 32.065 > 91 96 S 0.50000000000000 0.11001592687452 0.76211494187524 32.065 > 91 97 S 0.00000000000000 0.88998407312548 0.23788505812476 32.065 > 73 98 S 0.50000000000000 0.88998407312548 0.23788505812476 32.065 > 73 99 S 0.00000000000000 0.88998407312548 0.57121839145809 32.065 > 73 100 S 0.50000000000000 0.88998407312548 0.57121839145809 32.065 > 73 101 S 0.00000000000000 0.88998407312548 0.90455172479142 32.065 > 73 102 S 0.50000000000000 0.88998407312548 0.90455172479142 32.065 > 73 103 S 0.00000000000000 0.61001592687452 0.23788505812476 32.065 > 79 104 S 0.50000000000000 0.61001592687452 0.23788505812476 32.065 > 79 105 S 0.00000000000000 0.61001592687452 0.57121839145809 32.065 > 79 106 S 0.50000000000000 0.61001592687452 0.57121839145809 32.065 > 79 107 S 0.00000000000000 0.61001592687452 0.90455172479142 32.065 > 79 108 S 0.50000000000000 0.61001592687452 0.90455172479142 32.065 > 79 109 S 0.25000000000000 0.88998407312548 0.09544827520858 32.065 > 85 110 S 0.75000000000000 0.88998407312548 0.09544827520858 32.065 > 85 111 S 0.25000000000000 0.88998407312548 0.42878160854191 32.065 > 85 112 S 0.75000000000000 0.88998407312548 0.42878160854191 32.065 > 85 113 S 0.25000000000000 0.88998407312548 0.76211494187524 32.065 > 85 114 S 0.75000000000000 0.88998407312548 0.76211494187524 32.065 > 85 115 S 0.25000000000000 0.61001592687452 0.09544827520858 32.065 > 91 116 S 0.75000000000000 0.61001592687452 0.09544827520858 32.065 > 91 117 S 0.25000000000000 0.61001592687452 0.42878160854191 32.065 > 91 118 S 0.75000000000000 0.61001592687452 0.42878160854191 32.065 > 91 119 S 0.25000000000000 0.61001592687452 0.76211494187524 32.065 > 91 120 S 0.75000000000000 0.61001592687452 0.76211494187524 32.065 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.7988689 0.0000000 0.0000000 0.0000000 4.6045377 0.0000000 0.0000000 0.0000000 5.9235971 -------------------------- Born effective charges -------------------------- 1 Cs 1.2781243 0.0000000 0.0000000 0.0000000 1.8385247 0.0000000 0.0000000 0.0000000 1.3923371 2 Cs 1.2781243 0.0000000 0.0000000 0.0000000 1.8385247 0.0000000 0.0000000 0.0000000 1.3923371 3 Cd 2.4996330 0.0000000 0.0000000 0.0000000 1.0596549 0.0000000 0.0000000 0.0000000 2.2566557 4 Cd 2.4996330 0.0000000 0.0000000 0.0000000 1.0596549 0.0000000 0.0000000 0.0000000 2.2566557 5 Au 0.1751277 0.0000000 0.0000000 0.0000000 0.0100040 0.6625953 0.0000000 0.9530771 0.4450661 6 Au 0.1751277 0.0000000 0.0000000 0.0000000 0.0100040 -0.6625953 0.0000000 -0.9530771 0.4450661 7 S -1.9764425 0.0000000 0.0000000 0.0000000 -1.4540918 0.0257351 0.0000000 0.2440878 -2.0470295 8 S -1.9764425 0.0000000 0.0000000 0.0000000 -1.4540918 -0.0257351 0.0000000 -0.2440878 -2.0470295 9 S -1.9764425 0.0000000 0.0000000 0.0000000 -1.4540918 -0.0257351 0.0000000 -0.2440878 -2.0470295 10 S -1.9764425 0.0000000 0.0000000 0.0000000 -1.4540918 0.0257351 0.0000000 0.2440878 -2.0470295 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.64, Number of G-points: 299, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/105) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 105 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 0.664 ( 0.000 0.000 0.000) 0.000 1.275 ( 0.000 0.000 0.000) 0.000 1.290 ( 0.000 0.000 0.000) 0.000 1.396 ( 0.000 0.000 0.000) 0.000 1.403 ( 0.000 0.000 0.000) 0.000 1.558 ( 0.000 0.000 0.000) 0.000 1.566 ( 0.000 0.000 0.000) 0.000 1.645 ( 0.000 0.000 0.000) 0.000 1.750 ( 0.000 0.000 0.000) 0.000 1.798 ( 0.000 0.000 0.000) 0.000 1.807 ( 0.000 0.000 0.000) 0.000 2.025 ( 0.000 0.000 0.000) 0.000 2.032 ( 0.000 0.000 0.000) 0.000 2.224 ( 0.000 0.000 0.000) 0.000 3.095 ( 0.000 0.000 0.000) 0.000 5.291 ( 0.000 0.000 0.000) 0.000 5.911 ( 0.000 0.000 0.000) 0.000 6.061 ( 0.000 0.000 0.000) 0.000 6.578 ( 0.000 0.000 0.000) 0.000 6.648 ( 0.000 0.000 0.000) 0.000 7.025 ( 0.000 0.000 0.000) 0.000 7.459 ( 0.000 0.000 0.000) 0.000 7.580 ( 0.000 0.000 0.000) 0.000 9.650 ( 0.000 0.000 0.000) 0.000 10.000 ( 0.000 0.000 0.000) 0.000 10.031 ( 0.000 0.000 0.000) 0.000 10.054 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/105) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.227 ( 2.681 -19.250 0.000) 19.436 0.272 ( 10.587 -7.285 0.000) 12.851 0.432 ( 19.941 -3.088 0.000) 20.178 0.946 ( 7.026 10.643 0.000) 12.753 1.239 ( -3.466 -0.098 0.000) 3.468 1.280 ( -1.364 -0.547 0.000) 1.470 1.385 ( -0.945 0.475 0.000) 1.058 1.389 ( -0.176 3.278 0.000) 3.283 1.561 ( -0.141 -0.557 0.000) 0.574 1.591 ( 0.050 -0.684 0.000) 0.686 1.632 ( -0.749 0.244 0.000) 0.788 1.751 ( -1.212 -2.805 0.000) 3.056 1.798 ( 0.166 0.205 0.000) 0.264 1.863 ( -5.720 -10.805 0.000) 12.226 2.043 ( 1.663 0.359 0.000) 1.701 2.050 ( 1.568 -0.025 0.000) 1.568 2.219 ( -1.929 -1.249 0.000) 2.298 3.038 ( -5.879 -0.275 0.000) 5.886 5.315 ( 2.130 -0.890 0.000) 2.308 6.016 ( -4.140 0.547 0.000) 4.176 6.604 ( 2.456 -0.266 0.000) 2.471 6.681 ( 4.114 2.088 0.000) 4.613 6.804 ( 15.958 32.730 0.000) 36.413 7.255 ( -7.099 -7.678 0.000) 10.456 7.456 ( -0.151 0.212 0.000) 0.260 7.568 ( -2.039 -1.752 0.000) 2.688 9.664 ( 1.143 -0.498 0.000) 1.247 10.001 ( -2.049 0.158 0.000) 2.055 10.052 ( -2.503 -6.623 0.000) 7.080 10.054 ( 0.290 0.629 0.000) 0.692 ======================= Grid point 2 (3/105) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( 3.432 -17.342 0.000) 17.679 0.533 ( 9.924 -6.748 0.000) 12.000 0.795 ( 14.979 -1.931 0.000) 15.103 1.005 ( 6.495 4.673 0.000) 8.001 1.159 ( -4.870 -0.390 0.000) 4.885 1.240 ( -3.208 0.065 0.000) 3.208 1.320 ( -1.625 7.754 0.000) 7.923 1.357 ( -1.990 -0.143 0.000) 1.995 1.567 ( -0.292 -2.436 0.000) 2.453 1.599 ( 1.039 1.356 0.000) 1.709 1.626 ( 0.623 0.829 0.000) 1.037 1.756 ( -1.804 -4.668 0.000) 5.004 1.802 ( 0.479 0.253 0.000) 0.542 1.837 ( -3.322 -2.529 0.000) 4.175 2.081 ( 1.842 0.658 0.000) 1.956 2.097 ( 4.583 0.234 0.000) 4.589 2.190 ( -1.864 -0.716 0.000) 1.996 2.885 ( -10.222 -0.540 0.000) 10.236 5.388 ( 4.072 -2.022 0.000) 4.546 5.909 ( -5.827 1.319 0.000) 5.974 6.669 ( 3.614 -0.819 0.000) 3.706 6.754 ( 5.890 3.637 0.000) 6.923 6.816 ( 7.155 13.884 0.000) 15.619 7.165 ( -6.812 -2.411 0.000) 7.227 7.449 ( 0.198 1.336 0.000) 1.350 7.536 ( -3.599 -3.203 0.000) 4.818 9.701 ( 2.069 -0.940 0.000) 2.272 9.953 ( -2.271 1.375 0.000) 2.655 10.054 ( 0.620 1.243 0.000) 1.389 10.059 ( -1.879 -4.358 0.000) 4.746 ======================= Grid point 3 (4/105) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( 4.582 -14.377 0.000) 15.090 0.769 ( 8.784 -5.357 0.000) 10.288 1.007 ( 5.940 0.342 0.000) 5.950 1.056 ( -5.579 1.995 0.000) 5.925 1.119 ( 7.936 1.430 0.000) 8.064 1.154 ( -4.610 1.492 0.000) 4.845 1.208 ( -2.381 6.738 0.000) 7.146 1.312 ( -2.920 -0.175 0.000) 2.925 1.593 ( 0.951 -1.092 0.000) 1.447 1.606 ( 0.422 0.304 0.000) 0.520 1.638 ( 1.021 -0.525 0.000) 1.148 1.747 ( -3.289 -2.061 0.000) 3.881 1.801 ( -0.679 -0.215 0.000) 0.712 1.808 ( 0.401 0.558 0.000) 0.687 2.107 ( 1.905 1.443 0.000) 2.390 2.154 ( -1.623 -1.238 0.000) 2.041 2.234 ( 8.451 -0.312 0.000) 8.457 2.670 ( -12.372 -0.546 0.000) 12.384 5.503 ( 5.365 -2.941 0.000) 6.118 5.778 ( -6.073 2.254 0.000) 6.478 6.747 ( 2.887 -1.993 0.000) 3.508 6.822 ( 3.058 6.815 0.000) 7.470 6.836 ( 6.478 4.210 0.000) 7.726 7.048 ( -7.143 -1.718 0.000) 7.347 7.445 ( 1.472 2.852 0.000) 3.209 7.493 ( -4.103 -4.055 0.000) 5.769 9.757 ( 2.649 -1.289 0.000) 2.946 9.891 ( -2.690 1.600 0.000) 3.130 10.055 ( 0.984 1.859 0.000) 2.103 10.060 ( -1.623 -3.302 0.000) 3.679 ======================= Grid point 4 (5/105) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( 3.567 -9.348 0.000) 10.005 0.871 ( -3.567 9.348 0.000) 10.005 0.985 ( 4.214 -4.244 0.000) 5.981 0.985 ( -4.214 4.244 0.000) 5.981 1.125 ( 2.226 -1.875 0.000) 2.910 1.125 ( -2.226 1.875 0.000) 2.910 1.241 ( -5.012 -0.336 0.000) 5.023 1.241 ( 5.012 0.336 0.000) 5.023 1.608 ( -0.571 -0.939 0.000) 1.099 1.608 ( 0.571 0.939 0.000) 1.099 1.685 ( 2.364 -2.085 0.000) 3.152 1.685 ( -2.364 2.085 0.000) 3.152 1.805 ( -0.155 -1.184 0.000) 1.194 1.805 ( 0.155 1.184 0.000) 1.194 2.131 ( -2.058 -1.760 0.000) 2.707 2.131 ( 2.058 1.760 0.000) 2.707 2.436 ( -11.981 -0.156 0.000) 11.982 2.436 ( 11.981 0.156 0.000) 11.982 5.639 ( 5.903 -2.993 0.000) 6.619 5.639 ( -5.903 2.993 0.000) 6.619 6.804 ( 0.295 -3.510 0.000) 3.522 6.804 ( -0.295 3.510 0.000) 3.522 6.932 ( -7.021 -3.004 0.000) 7.637 6.932 ( 7.021 3.004 0.000) 7.637 7.458 ( -3.189 -3.960 0.000) 5.085 7.458 ( 3.189 3.960 0.000) 5.085 9.823 ( 2.850 -1.523 0.000) 3.232 9.823 ( -2.850 1.523 0.000) 3.232 10.058 ( -1.332 -2.522 0.000) 2.852 10.058 ( 1.332 2.522 0.000) 2.852 ======================= Grid point 10 (6/105) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.223 ( 7.474 -0.000 0.000) 7.474 0.466 ( 11.677 -0.000 0.000) 11.677 0.783 ( 16.279 -0.000 0.000) 16.279 1.060 ( 3.556 -0.000 0.000) 3.556 1.154 ( -5.001 0.000 0.000) 5.001 1.237 ( -2.640 0.000 0.000) 2.640 1.355 ( -2.031 0.000 0.000) 2.031 1.421 ( 1.081 -0.000 0.000) 1.081 1.514 ( -3.494 0.000 0.000) 3.494 1.606 ( 1.783 -0.000 0.000) 1.783 1.637 ( 0.813 -0.000 0.000) 0.813 1.709 ( -2.128 0.000 0.000) 2.128 1.805 ( 0.577 -0.000 0.000) 0.577 1.807 ( -0.021 0.000 0.000) 0.021 2.088 ( 2.151 -0.000 0.000) 2.151 2.102 ( 4.616 -0.000 0.000) 4.616 2.182 ( -2.097 0.000 0.000) 2.097 2.880 ( -10.202 0.000 0.000) 10.202 5.369 ( 3.909 -0.000 0.000) 3.909 5.922 ( -5.630 0.000 0.000) 5.630 6.661 ( 3.330 -0.000 0.000) 3.330 6.790 ( 5.907 -0.000 0.000) 5.907 6.970 ( -2.831 0.000 0.000) 2.831 7.133 ( -3.441 0.000 0.000) 3.441 7.463 ( 0.762 -0.000 0.000) 0.762 7.504 ( -3.710 0.000 0.000) 3.710 9.693 ( 2.088 -0.000 0.000) 2.088 9.985 ( -2.266 0.000 0.000) 2.266 9.994 ( -0.310 0.000 0.000) 0.310 10.066 ( 0.645 -0.000 0.000) 0.645 ======================= Grid point 11 (7/105) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( 7.920 -9.602 0.000) 12.446 0.694 ( 10.636 -2.388 0.000) 10.900 1.018 ( 7.998 0.474 0.000) 8.012 1.059 ( -5.036 -0.376 0.000) 5.050 1.143 ( 6.000 0.914 0.000) 6.069 1.174 ( -3.789 0.543 0.000) 3.828 1.306 ( -3.247 0.123 0.000) 3.249 1.369 ( -1.626 8.792 0.000) 8.941 1.513 ( -0.020 -6.689 0.000) 6.689 1.624 ( 0.123 1.867 0.000) 1.871 1.647 ( 0.349 0.539 0.000) 0.642 1.683 ( -1.791 -3.682 0.000) 4.095 1.806 ( -0.124 0.176 0.000) 0.215 1.819 ( 0.995 0.430 0.000) 1.084 2.127 ( 2.133 0.595 0.000) 2.215 2.138 ( -2.479 -0.449 0.000) 2.520 2.232 ( 9.012 0.024 0.000) 9.012 2.663 ( -12.119 -0.202 0.000) 12.121 5.464 ( 5.398 -1.176 0.000) 5.524 5.809 ( -5.595 0.984 0.000) 5.681 6.718 ( 1.810 -0.943 0.000) 2.041 6.897 ( -3.201 1.462 0.000) 3.519 6.899 ( 6.415 2.134 0.000) 6.760 7.046 ( -5.425 0.860 0.000) 5.492 7.434 ( -4.263 -1.997 0.000) 4.708 7.485 ( 2.118 1.308 0.000) 2.489 9.741 ( 2.712 -0.451 0.000) 2.750 9.924 ( -2.607 1.857 0.000) 3.201 10.002 ( -0.826 -2.714 0.000) 2.837 10.079 ( 1.079 0.683 0.000) 1.277 ======================= Grid point 12 (8/105) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( 7.533 -10.454 0.000) 12.886 0.906 ( 8.745 -2.756 0.000) 9.170 0.966 ( -4.687 0.634 0.000) 4.729 1.062 ( -3.725 3.699 0.000) 5.250 1.124 ( 2.453 0.473 0.000) 2.498 1.214 ( -4.824 3.279 0.000) 5.833 1.248 ( 4.732 0.336 0.000) 4.744 1.258 ( -2.963 5.607 0.000) 6.342 1.593 ( 2.475 -4.701 0.000) 5.313 1.594 ( -1.859 -0.316 0.000) 1.886 1.641 ( -0.586 -0.301 0.000) 0.659 1.681 ( -1.711 -1.853 0.000) 2.522 1.804 ( 0.412 0.666 0.000) 0.783 1.833 ( 1.198 1.365 0.000) 1.816 2.101 ( -2.154 -1.329 0.000) 2.531 2.158 ( 1.980 1.174 0.000) 2.302 2.435 ( -11.379 0.031 0.000) 11.379 2.440 ( 12.425 0.274 0.000) 12.428 5.592 ( 6.347 -1.983 0.000) 6.650 5.689 ( -5.392 2.306 0.000) 5.865 6.735 ( -2.335 -3.339 0.000) 4.075 6.825 ( -4.231 -0.995 0.000) 4.346 6.922 ( -6.090 1.530 0.000) 6.279 6.998 ( 6.741 3.541 0.000) 7.615 7.388 ( -2.846 -3.425 0.000) 4.453 7.520 ( 3.411 2.629 0.000) 4.307 9.802 ( 3.000 -0.789 0.000) 3.102 9.855 ( -2.808 1.865 0.000) 3.371 10.009 ( -0.893 -2.635 0.000) 2.782 10.095 ( 1.550 1.441 0.000) 2.117 ======================= Grid point 13 (9/105) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( -1.600 -0.564 0.000) 1.696 0.854 ( -5.023 4.078 0.000) 6.470 0.976 ( 2.262 -2.297 0.000) 3.224 1.034 ( 0.236 2.871 0.000) 2.881 1.096 ( -6.612 -1.377 0.000) 6.754 1.154 ( 0.706 3.865 0.000) 3.929 1.168 ( 2.458 0.653 0.000) 2.543 1.316 ( 2.886 0.229 0.000) 2.895 1.568 ( -2.170 -2.442 0.000) 3.267 1.607 ( -1.509 0.343 0.000) 1.547 1.653 ( -1.623 0.092 0.000) 1.625 1.716 ( 4.759 -4.292 0.000) 6.409 1.806 ( 0.124 0.356 0.000) 0.377 1.838 ( 1.147 2.507 0.000) 2.757 2.080 ( -1.427 -1.442 0.000) 2.028 2.179 ( 1.130 1.405 0.000) 1.803 2.243 ( -7.736 0.662 0.000) 7.765 2.681 ( 12.671 0.636 0.000) 12.687 5.561 ( -5.401 3.179 0.000) 6.267 5.736 ( 6.666 -2.117 0.000) 6.994 6.684 ( -8.032 -7.457 0.000) 10.960 6.751 ( -5.354 -3.015 0.000) 6.145 6.794 ( -5.688 1.249 0.000) 5.824 7.099 ( 7.289 3.520 0.000) 8.094 7.388 ( -0.458 -3.257 0.000) 3.289 7.565 ( 3.970 3.490 0.000) 5.287 9.786 ( -2.615 1.798 0.000) 3.173 9.868 ( 2.994 -0.958 0.000) 3.144 10.016 ( -0.768 -2.380 0.000) 2.501 10.112 ( 2.010 2.293 0.000) 3.049 ======================= Grid point 14 (10/105) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( -6.983 8.565 0.000) 11.051 0.685 ( -8.269 6.336 0.000) 10.417 0.908 ( -6.912 10.253 0.000) 12.366 0.925 ( -7.975 -2.303 0.000) 8.301 1.130 ( 5.389 -5.790 0.000) 7.910 1.214 ( 2.250 -1.412 0.000) 2.656 1.231 ( 4.026 -0.713 0.000) 4.088 1.360 ( 2.007 0.223 0.000) 2.019 1.554 ( -1.990 -3.085 0.000) 3.672 1.571 ( -2.462 -1.310 0.000) 2.788 1.629 ( -0.484 0.418 0.000) 0.640 1.800 ( -0.507 0.031 0.000) 0.508 1.831 ( 0.911 2.794 0.000) 2.939 1.860 ( 7.648 -0.491 0.000) 7.664 2.068 ( -1.000 -0.741 0.000) 1.245 2.107 ( -4.154 1.422 0.000) 4.391 2.204 ( 1.377 0.809 0.000) 1.597 2.897 ( 10.263 0.814 0.000) 10.295 5.434 ( -4.712 2.802 0.000) 5.483 5.879 ( 6.265 -1.788 0.000) 6.515 6.560 ( -14.765 -12.912 0.000) 19.614 6.676 ( -5.890 -4.452 0.000) 7.384 6.687 ( -4.330 1.046 0.000) 4.455 7.212 ( 7.401 2.838 0.000) 7.927 7.419 ( 0.890 -1.984 0.000) 2.174 7.604 ( 3.428 3.862 0.000) 5.164 9.725 ( -2.040 1.639 0.000) 2.617 9.932 ( 2.777 -0.943 0.000) 2.933 10.023 ( -0.537 -2.066 0.000) 2.135 10.130 ( 2.584 3.242 0.000) 4.146 ======================= Grid point 15 (11/105) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.409 ( -15.844 3.153 0.000) 16.155 0.458 ( -6.017 11.670 0.000) 13.130 0.678 ( -2.347 20.443 0.000) 20.577 0.791 ( -10.142 -5.633 0.000) 11.602 1.240 ( 3.279 -0.370 0.000) 3.300 1.285 ( 1.313 0.092 0.000) 1.316 1.287 ( 1.291 -6.212 0.000) 6.345 1.389 ( 1.122 0.216 0.000) 1.142 1.546 ( -1.379 -2.527 0.000) 2.879 1.549 ( -1.763 -3.437 0.000) 3.863 1.629 ( 0.585 -0.087 0.000) 0.591 1.791 ( -0.439 -0.437 0.000) 0.619 1.816 ( 0.644 3.494 0.000) 3.553 2.014 ( 6.777 0.831 0.000) 6.828 2.048 ( 1.545 3.421 0.000) 3.754 2.052 ( -0.880 0.212 0.000) 0.905 2.246 ( 4.842 0.829 0.000) 4.913 3.047 ( 5.831 0.698 0.000) 5.873 5.340 ( -2.860 1.633 0.000) 3.293 5.999 ( 4.371 -1.288 0.000) 4.557 6.318 ( -26.827 -17.909 0.000) 32.256 6.611 ( -2.831 -0.207 0.000) 2.839 6.618 ( -3.980 -3.737 0.000) 5.460 7.324 ( 6.187 1.872 0.000) 6.464 7.450 ( 0.973 -0.521 0.000) 1.104 7.622 ( 1.963 3.727 0.000) 4.212 9.681 ( -1.129 1.366 0.000) 1.772 9.989 ( 2.208 -0.912 0.000) 2.389 10.032 ( -0.270 -1.678 0.000) 1.700 10.159 ( 4.202 4.038 0.000) 5.827 ======================= Grid point 16 (12/105) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.106 ( 0.000 5.706 0.000) 5.706 0.268 ( 0.000 14.487 0.000) 14.487 0.451 ( 0.000 24.381 0.000) 24.381 0.656 ( -0.000 -0.850 0.000) 0.850 1.275 ( -0.000 -0.035 0.000) 0.035 1.292 ( 0.000 0.244 0.000) 0.244 1.350 ( -0.000 -5.146 0.000) 5.146 1.398 ( 0.000 0.178 0.000) 0.178 1.550 ( -0.000 -1.417 0.000) 1.417 1.569 ( -0.000 -4.192 0.000) 4.192 1.641 ( -0.000 -0.366 0.000) 0.366 1.792 ( 0.000 3.408 0.000) 3.408 1.793 ( -0.000 -0.567 0.000) 0.567 2.022 ( -0.000 -0.240 0.000) 0.240 2.037 ( 0.000 0.545 0.000) 0.545 2.122 ( 0.000 0.570 0.000) 0.570 2.411 ( -0.000 -3.254 0.000) 3.254 3.099 ( 0.000 0.485 0.000) 0.485 5.297 ( 0.000 0.712 0.000) 0.712 5.909 ( -0.000 -0.210 0.000) 0.210 6.053 ( -0.000 -0.856 0.000) 0.856 6.582 ( 0.000 0.417 0.000) 0.417 6.611 ( -0.000 -3.769 0.000) 3.769 7.392 ( -0.000 -0.248 0.000) 0.248 7.461 ( 0.000 0.282 0.000) 0.282 7.610 ( 0.000 3.025 0.000) 3.025 9.659 ( 0.000 0.974 0.000) 0.974 10.022 ( -0.000 -0.916 0.000) 0.916 10.043 ( -0.000 -1.196 0.000) 1.196 10.215 ( 0.000 0.694 0.000) 0.694 ======================= Grid point 19 (13/105) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( 9.703 -0.000 0.000) 9.703 0.878 ( 9.029 -0.000 0.000) 9.029 0.967 ( -3.974 0.000 0.000) 3.974 1.102 ( -4.192 0.000 0.000) 4.192 1.125 ( 3.818 -0.000 0.000) 3.818 1.224 ( -5.763 0.000 0.000) 5.763 1.251 ( 4.542 -0.000 0.000) 4.542 1.368 ( -3.415 0.000 0.000) 3.415 1.510 ( 3.932 -0.000 0.000) 3.932 1.595 ( -3.650 0.000 0.000) 3.650 1.644 ( -0.937 0.000 0.000) 0.937 1.656 ( 0.114 -0.000 0.000) 0.114 1.812 ( 0.343 -0.000 0.000) 0.343 1.846 ( 1.461 -0.000 0.000) 1.461 2.088 ( -2.211 0.000 0.000) 2.211 2.169 ( 1.948 -0.000 0.000) 1.948 2.435 ( -11.096 0.000 0.000) 11.096 2.443 ( 12.554 -0.000 0.000) 12.554 5.573 ( 6.520 -0.000 0.000) 6.520 5.712 ( -5.147 0.000 0.000) 5.147 6.702 ( -3.415 0.000 0.000) 3.415 6.811 ( -5.382 0.000 0.000) 5.382 6.941 ( -6.171 0.000 0.000) 6.171 7.035 ( 6.763 -0.000 0.000) 6.763 7.353 ( -2.813 0.000 0.000) 2.813 7.545 ( 3.406 -0.000 0.000) 3.406 9.795 ( 3.063 -0.000 0.000) 3.063 9.877 ( -3.061 0.000 0.000) 3.061 9.979 ( -0.399 0.000 0.000) 0.399 10.108 ( 1.612 -0.000 0.000) 1.612 ======================= Grid point 20 (14/105) ======================= q-point: (-0.62 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 7.826 -3.893 0.000) 8.741 0.872 ( -4.873 -0.152 0.000) 4.876 1.010 ( -3.742 2.407 0.000) 4.449 1.051 ( 5.850 -0.108 0.000) 5.851 1.074 ( -9.091 -0.688 0.000) 9.117 1.183 ( 2.613 0.535 0.000) 2.667 1.285 ( -1.343 6.606 0.000) 6.742 1.319 ( 2.824 0.086 0.000) 2.826 1.529 ( -3.573 -1.403 0.000) 3.839 1.613 ( -2.179 0.178 0.000) 2.187 1.627 ( 5.767 -4.267 0.000) 7.174 1.647 ( -1.206 -0.403 0.000) 1.271 1.814 ( -0.098 0.291 0.000) 0.307 1.869 ( 1.338 0.900 0.000) 1.613 2.061 ( -0.938 -0.591 0.000) 1.109 2.198 ( 1.273 0.602 0.000) 1.408 2.253 ( -7.512 0.329 0.000) 7.519 2.690 ( 12.836 0.291 0.000) 12.839 5.605 ( -5.472 1.430 0.000) 5.656 5.708 ( 7.042 -0.845 0.000) 7.093 6.583 ( -10.216 -3.105 0.000) 10.678 6.706 ( -6.106 -1.405 0.000) 6.266 6.817 ( -6.089 0.746 0.000) 6.135 7.158 ( 7.171 2.317 0.000) 7.536 7.336 ( -0.020 -2.077 0.000) 2.077 7.610 ( 3.846 1.348 0.000) 4.075 9.815 ( -2.750 1.114 0.000) 2.967 9.856 ( 3.137 -0.324 0.000) 3.153 9.979 ( -0.438 -1.359 0.000) 1.428 10.140 ( 2.115 0.798 0.000) 2.260 ======================= Grid point 21 (15/105) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( -9.489 2.004 0.000) 9.699 0.811 ( -3.548 5.025 0.000) 6.152 0.856 ( -11.821 -3.134 0.000) 12.229 1.020 ( 5.127 -4.244 0.000) 6.656 1.124 ( 1.684 7.215 0.000) 7.409 1.221 ( 2.151 0.812 0.000) 2.300 1.242 ( 3.335 3.784 0.000) 5.044 1.364 ( 2.016 0.149 0.000) 2.022 1.489 ( -2.854 -3.459 0.000) 4.485 1.557 ( -3.600 -0.246 0.000) 3.609 1.627 ( -1.003 -0.440 0.000) 1.095 1.798 ( 7.564 -4.380 0.000) 8.740 1.801 ( -0.946 0.060 0.000) 0.948 1.881 ( 1.189 1.530 0.000) 1.938 2.058 ( -0.057 -0.368 0.000) 0.373 2.136 ( -3.618 1.386 0.000) 3.875 2.216 ( 0.815 0.406 0.000) 0.911 2.911 ( 10.293 0.612 0.000) 10.311 5.480 ( -5.674 2.023 0.000) 6.024 5.851 ( 6.661 -1.220 0.000) 6.772 6.379 ( -15.677 -6.906 0.000) 17.131 6.607 ( -6.075 -2.862 0.000) 6.715 6.704 ( -4.881 0.701 0.000) 4.931 7.266 ( 6.591 3.031 0.000) 7.254 7.378 ( 1.914 -2.480 0.000) 3.133 7.663 ( 3.305 2.429 0.000) 4.102 9.756 ( -2.077 1.575 0.000) 2.606 9.919 ( 2.871 -0.547 0.000) 2.923 9.985 ( -0.385 -1.876 0.000) 1.915 10.174 ( 2.478 1.552 0.000) 2.924 ======================= Grid point 22 (16/105) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.458 ( -15.995 2.616 0.000) 16.208 0.660 ( -3.752 10.006 0.000) 10.686 0.710 ( -7.803 -3.396 0.000) 8.510 1.032 ( 1.181 17.003 0.000) 17.044 1.157 ( 3.228 -5.995 0.000) 6.808 1.254 ( 1.805 0.290 0.000) 1.828 1.287 ( 1.809 0.324 0.000) 1.838 1.393 ( 1.140 0.224 0.000) 1.161 1.481 ( -1.755 -4.315 0.000) 4.658 1.495 ( -3.300 -2.273 0.000) 4.007 1.622 ( -0.085 -0.726 0.000) 0.731 1.783 ( -0.961 -0.475 0.000) 1.072 1.869 ( 0.576 2.264 0.000) 2.336 1.983 ( 4.811 -2.944 0.000) 5.641 2.058 ( -0.038 0.375 0.000) 0.377 2.093 ( 1.296 1.002 0.000) 1.638 2.241 ( 2.403 -0.957 0.000) 2.586 3.061 ( 5.767 0.747 0.000) 5.815 5.368 ( -4.012 1.367 0.000) 4.238 5.974 ( 4.688 -1.250 0.000) 4.852 6.112 ( -18.217 -6.695 0.000) 19.408 6.535 ( -4.401 -4.083 0.000) 6.003 6.623 ( -2.791 0.559 0.000) 2.847 7.349 ( 3.844 1.105 0.000) 3.999 7.439 ( 2.531 -0.617 0.000) 2.605 7.688 ( 1.897 3.245 0.000) 3.759 9.710 ( -1.127 1.728 0.000) 2.063 9.973 ( 1.998 -0.843 0.000) 2.168 9.997 ( -0.223 -2.038 0.000) 2.050 10.207 ( 2.574 1.689 0.000) 3.078 ======================= Grid point 23 (17/105) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.202 ( 0.000 4.774 0.000) 4.774 0.515 ( 0.000 12.631 0.000) 12.631 0.635 ( -0.000 -1.394 0.000) 1.394 0.868 ( 0.000 21.364 0.000) 21.364 1.242 ( -0.000 -6.264 0.000) 6.264 1.274 ( -0.000 -0.031 0.000) 0.031 1.297 ( 0.000 0.338 0.000) 0.338 1.402 ( 0.000 0.250 0.000) 0.250 1.492 ( -0.000 -3.965 0.000) 3.965 1.500 ( -0.000 -3.912 0.000) 3.912 1.630 ( -0.000 -0.829 0.000) 0.829 1.779 ( -0.000 -0.828 0.000) 0.828 1.851 ( 0.000 2.876 0.000) 2.876 2.017 ( -0.000 -0.340 0.000) 0.340 2.050 ( 0.000 0.828 0.000) 0.828 2.130 ( -0.000 -0.009 0.000) 0.009 2.330 ( -0.000 -5.321 0.000) 5.321 3.111 ( 0.000 0.737 0.000) 0.737 5.314 ( 0.000 1.024 0.000) 1.024 5.904 ( -0.000 -0.316 0.000) 0.316 6.034 ( -0.000 -1.166 0.000) 1.166 6.529 ( -0.000 -4.795 0.000) 4.795 6.591 ( 0.000 0.549 0.000) 0.549 7.386 ( -0.000 -0.364 0.000) 0.364 7.468 ( 0.000 0.406 0.000) 0.406 7.675 ( 0.000 3.714 0.000) 3.714 9.684 ( 0.000 1.647 0.000) 1.647 10.003 ( -0.000 -1.123 0.000) 1.123 10.013 ( -0.000 -1.958 0.000) 1.958 10.230 ( 0.000 0.811 0.000) 0.811 ======================= Grid point 28 (18/105) ======================= q-point: (-0.62 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( -5.963 0.000 0.000) 5.963 0.820 ( -15.410 0.000 0.000) 15.410 0.846 ( 0.715 -0.000 0.000) 0.715 0.993 ( 2.421 -0.000 0.000) 2.421 1.162 ( 4.472 -0.000 0.000) 4.472 1.229 ( 1.961 -0.000 0.000) 1.961 1.316 ( 1.437 -0.000 0.000) 1.437 1.365 ( 2.020 -0.000 0.000) 2.020 1.453 ( -3.330 0.000 0.000) 3.330 1.558 ( -3.747 0.000 0.000) 3.747 1.621 ( -1.118 0.000 0.000) 1.118 1.742 ( 8.096 -0.000 0.000) 8.096 1.802 ( -1.194 0.000 0.000) 1.194 1.895 ( 0.828 -0.000 0.000) 0.828 2.054 ( 0.345 -0.000 0.000) 0.345 2.149 ( -3.731 0.000 0.000) 3.731 2.219 ( 0.603 -0.000 0.000) 0.603 2.917 ( 10.302 -0.000 0.000) 10.302 5.499 ( -6.177 0.000 0.000) 6.177 5.839 ( 6.814 -0.000 0.000) 6.814 6.316 ( -15.232 0.000 0.000) 15.232 6.580 ( -6.140 0.000 0.000) 6.140 6.710 ( -5.117 0.000 0.000) 5.117 7.309 ( 7.148 -0.000 0.000) 7.148 7.341 ( 1.323 -0.000 0.000) 1.323 7.685 ( 3.257 -0.000 0.000) 3.257 9.772 ( -2.148 0.000 0.000) 2.148 9.913 ( 2.871 -0.000 0.000) 2.871 9.966 ( -0.265 0.000 0.000) 0.265 10.187 ( 2.358 -0.000 0.000) 2.358 ======================= Grid point 30 (19/105) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( -16.126 1.481 0.000) 16.194 0.662 ( -5.764 -1.608 0.000) 5.985 0.795 ( -2.468 4.192 0.000) 4.864 1.079 ( 3.655 -2.221 0.000) 4.277 1.228 ( 3.895 3.160 0.000) 5.015 1.260 ( 1.338 0.185 0.000) 1.351 1.328 ( 1.282 4.383 0.000) 4.567 1.396 ( 1.150 0.064 0.000) 1.152 1.412 ( -2.038 -2.530 0.000) 3.248 1.473 ( -4.657 -0.234 0.000) 4.663 1.609 ( -0.310 -0.452 0.000) 0.548 1.776 ( -1.315 -0.224 0.000) 1.334 1.897 ( 1.806 0.835 0.000) 1.990 1.921 ( 6.103 -3.002 0.000) 6.801 2.063 ( 0.444 0.187 0.000) 0.481 2.097 ( -1.906 -0.189 0.000) 1.916 2.228 ( 0.421 -0.295 0.000) 0.514 3.071 ( 5.724 0.324 0.000) 5.733 5.386 ( -4.737 0.535 0.000) 4.767 5.958 ( 4.907 -0.509 0.000) 4.933 6.040 ( -13.371 -1.783 0.000) 13.490 6.481 ( -4.561 -1.593 0.000) 4.831 6.631 ( -2.911 0.220 0.000) 2.920 7.364 ( 1.548 0.468 0.000) 1.617 7.430 ( 4.443 -0.321 0.000) 4.454 7.730 ( 1.864 1.241 0.000) 2.239 9.736 ( -1.157 0.915 0.000) 1.475 9.962 ( 1.869 -0.332 0.000) 1.898 9.967 ( -0.157 -1.042 0.000) 1.054 10.226 ( 1.832 0.496 0.000) 1.898 ======================= Grid point 31 (20/105) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.273 ( 0.000 2.946 0.000) 2.946 0.610 ( -0.000 -1.218 0.000) 1.218 0.710 ( 0.000 8.343 0.000) 8.343 1.144 ( -0.000 -4.118 0.000) 4.118 1.201 ( 0.000 14.715 0.000) 14.715 1.274 ( -0.000 -0.009 0.000) 0.009 1.303 ( 0.000 0.234 0.000) 0.234 1.406 ( 0.000 0.177 0.000) 0.177 1.422 ( -0.000 -4.171 0.000) 4.171 1.434 ( -0.000 -2.325 0.000) 2.325 1.614 ( -0.000 -0.839 0.000) 0.839 1.766 ( -0.000 -0.605 0.000) 0.605 1.892 ( 0.000 1.668 0.000) 1.668 2.011 ( -0.000 -0.241 0.000) 0.241 2.064 ( 0.000 0.588 0.000) 0.588 2.101 ( -0.000 -3.554 0.000) 3.554 2.249 ( -0.000 -2.719 0.000) 2.719 3.123 ( 0.000 0.559 0.000) 0.559 5.331 ( 0.000 0.738 0.000) 0.738 5.899 ( -0.000 -0.239 0.000) 0.239 6.015 ( -0.000 -0.798 0.000) 0.798 6.455 ( -0.000 -3.134 0.000) 3.134 6.600 ( 0.000 0.363 0.000) 0.363 7.380 ( -0.000 -0.265 0.000) 0.265 7.474 ( 0.000 0.291 0.000) 0.291 7.732 ( 0.000 2.348 0.000) 2.348 9.714 ( 0.000 1.496 0.000) 1.496 9.978 ( -0.000 -1.714 0.000) 1.714 9.985 ( -0.000 -0.715 0.000) 0.715 10.242 ( 0.000 0.495 0.000) 0.495 ======================= Grid point 39 (21/105) ======================= q-point: ( 0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.301 ( 0.000 0.000 0.000) 0.000 0.597 ( 0.000 0.000 0.000) 0.000 0.790 ( 0.000 0.000 0.000) 0.000 1.106 ( 0.000 0.000 0.000) 0.000 1.274 ( 0.000 0.000 0.000) 0.000 1.305 ( 0.000 0.000 0.000) 0.000 1.348 ( 0.000 0.000 0.000) 0.000 1.378 ( 0.000 0.000 0.000) 0.000 1.408 ( 0.000 0.000 0.000) 0.000 1.413 ( 0.000 0.000 0.000) 0.000 1.605 ( 0.000 0.000 0.000) 0.000 1.760 ( 0.000 0.000 0.000) 0.000 1.909 ( 0.000 0.000 0.000) 0.000 2.009 ( 0.000 0.000 0.000) 0.000 2.050 ( 0.000 0.000 0.000) 0.000 2.069 ( 0.000 0.000 0.000) 0.000 2.229 ( -0.000 -0.000 0.000) 0.000 3.129 ( 0.000 0.000 0.000) 0.000 5.338 ( 0.000 0.000 0.000) 0.000 5.896 ( 0.000 0.000 0.000) 0.000 6.008 ( 0.000 0.000 0.000) 0.000 6.425 ( 0.000 0.000 0.000) 0.000 6.603 ( 0.000 0.000 0.000) 0.000 7.377 ( 0.000 0.000 0.000) 0.000 7.477 ( 0.000 0.000 0.000) 0.000 7.753 ( 0.000 0.000 0.000) 0.000 9.729 ( 0.000 0.000 0.000) 0.000 9.961 ( 0.000 0.000 0.000) 0.000 9.979 ( 0.000 0.000 0.000) 0.000 10.247 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 69 (22/105) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.268 ( 0.000 0.000 12.850) 12.850 0.293 ( 0.000 0.000 14.321) 14.321 0.490 ( 0.000 0.000 22.999) 22.999 0.687 ( 0.000 0.000 2.104) 2.104 1.146 ( 0.000 0.000 -7.937) 7.937 1.262 ( 0.000 0.000 -1.262) 1.262 1.374 ( 0.000 0.000 -2.604) 2.604 1.488 ( 0.000 0.000 -5.980) 5.980 1.561 ( 0.000 0.000 9.803) 9.803 1.563 ( 0.000 0.000 -0.609) 0.609 1.702 ( 0.000 0.000 -2.184) 2.184 1.726 ( 0.000 0.000 -6.161) 6.161 1.804 ( 0.000 0.000 -0.123) 0.123 1.856 ( 0.000 0.000 3.570) 3.570 2.053 ( 0.000 0.000 2.008) 2.008 2.133 ( 0.000 0.000 -2.764) 2.764 2.161 ( 0.000 0.000 -5.849) 5.849 3.116 ( 0.000 0.000 1.882) 1.882 5.340 ( 0.000 0.000 4.722) 4.722 5.822 ( 0.000 0.000 -5.877) 5.877 6.152 ( 0.000 0.000 6.024) 6.024 6.543 ( 0.000 0.000 -3.369) 3.369 6.947 ( 0.000 0.000 -6.329) 6.329 7.332 ( 0.000 0.000 -5.908) 5.908 7.576 ( 0.000 0.000 5.327) 5.327 7.655 ( 0.000 0.000 6.054) 6.054 9.658 ( 0.000 0.000 0.724) 0.724 9.984 ( 0.000 0.000 -1.538) 1.538 10.037 ( 0.000 0.000 0.482) 0.482 10.319 ( 0.000 0.000 -1.054) 1.054 ======================= Grid point 70 (23/105) ======================= q-point: ( 0.12 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.297 ( 4.707 0.318 10.126) 11.172 0.395 ( 6.327 -7.244 9.578) 13.574 0.672 ( 11.757 -5.628 16.909) 21.350 0.827 ( 9.335 2.555 -4.761) 10.786 1.132 ( -1.476 -0.219 -8.156) 8.291 1.228 ( -3.209 -0.072 -1.065) 3.382 1.363 ( -0.469 2.803 -2.400) 3.720 1.473 ( -1.444 -1.230 -6.856) 7.114 1.533 ( -1.605 0.501 6.265) 6.486 1.596 ( 1.121 -1.691 2.263) 3.039 1.645 ( -1.364 1.126 -0.569) 1.858 1.723 ( -0.577 2.118 -2.498) 3.325 1.834 ( -0.978 -5.017 -1.073) 5.223 1.860 ( 0.051 0.131 2.224) 2.229 2.042 ( -0.232 0.009 -0.329) 0.402 2.107 ( 0.535 0.800 2.392) 2.578 2.158 ( -1.439 -1.259 -5.267) 5.603 3.060 ( -6.112 -0.517 1.795) 6.392 5.363 ( 2.074 -0.690 4.573) 5.068 6.020 ( 2.731 1.401 -4.877) 5.762 6.209 ( 13.102 2.114 -10.180) 16.726 6.561 ( 1.644 -0.272 -4.052) 4.382 6.926 ( -0.076 3.183 -3.492) 4.726 7.255 ( -1.864 8.758 -3.100) 9.476 7.517 ( -1.842 1.555 6.509) 6.941 7.672 ( -3.553 -6.363 6.171) 9.550 9.671 ( 1.142 -0.544 0.736) 1.464 9.986 ( -0.570 -0.571 -1.458) 1.667 10.023 ( -1.234 -0.656 0.143) 1.405 10.200 ( -6.021 1.105 5.020) 7.917 ======================= Grid point 71 (24/105) ======================= q-point: ( 0.25 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.446 ( 7.116 -5.792 2.245) 9.446 0.594 ( 6.544 -8.254 5.875) 12.062 0.923 ( 7.500 -0.929 4.216) 8.654 0.970 ( 9.736 0.868 2.026) 9.983 1.095 ( -2.334 -0.353 -7.612) 7.969 1.159 ( -3.669 -0.547 0.266) 3.719 1.299 ( -2.031 5.205 -2.461) 6.106 1.458 ( -2.525 -2.145 -2.667) 4.253 1.496 ( -0.709 1.650 1.898) 2.613 1.601 ( -0.806 1.335 -1.248) 1.998 1.653 ( 1.212 -1.833 1.662) 2.755 1.708 ( 0.386 -0.463 -1.202) 1.345 1.838 ( -1.568 -1.933 1.288) 2.802 1.853 ( -0.819 -0.368 0.443) 1.001 2.057 ( 1.729 0.843 -1.438) 2.401 2.137 ( -0.486 -0.437 -1.927) 2.035 2.143 ( 2.730 0.035 0.266) 2.743 2.902 ( -10.530 -0.580 1.460) 10.646 5.432 ( 3.894 -1.802 4.139) 5.962 5.941 ( -5.748 1.490 2.563) 6.468 6.445 ( 11.782 4.319 -16.189) 20.483 6.603 ( 2.055 -0.796 -5.912) 6.309 6.905 ( 0.947 2.805 -1.068) 3.147 7.145 ( -2.576 6.125 -2.488) 7.096 7.487 ( -0.400 0.816 4.980) 5.063 7.637 ( -4.971 -4.582 6.649) 9.482 9.709 ( 2.054 -0.996 0.762) 2.407 9.954 ( -2.103 1.229 -0.008) 2.435 10.023 ( -0.364 -2.100 -1.298) 2.496 10.118 ( -2.421 0.601 3.114) 3.990 ======================= Grid point 72 (25/105) ======================= q-point: ( 0.38 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( 7.261 -7.064 -1.769) 10.283 0.781 ( 5.794 -6.320 2.951) 9.068 0.980 ( -1.742 3.090 -5.916) 6.897 1.043 ( -0.681 0.018 -2.674) 2.760 1.060 ( -1.086 -0.292 -1.354) 1.760 1.203 ( 6.130 -0.228 7.264) 9.508 1.209 ( -1.812 3.500 -1.689) 4.288 1.401 ( -3.411 0.867 4.992) 6.108 1.489 ( 0.025 -0.983 -5.796) 5.879 1.561 ( -1.402 2.542 -3.843) 4.816 1.698 ( 1.628 -2.031 2.544) 3.639 1.737 ( 0.969 -1.490 0.289) 1.801 1.819 ( -1.457 -0.691 1.356) 2.107 1.836 ( -0.574 1.147 1.021) 1.639 2.082 ( 1.956 1.642 -1.644) 3.037 2.120 ( -1.673 -1.737 -3.019) 3.864 2.252 ( 8.304 0.330 1.310) 8.413 2.682 ( -12.600 -0.595 1.003) 12.653 5.540 ( 5.137 -2.746 3.539) 6.816 5.809 ( -6.084 2.272 2.810) 7.077 6.583 ( 6.969 4.088 -13.349) 15.604 6.643 ( 0.521 -1.787 -8.525) 8.725 6.914 ( 1.790 0.817 -0.340) 1.997 7.044 ( -3.202 3.731 -1.603) 5.171 7.486 ( 1.580 1.656 4.625) 5.161 7.576 ( -5.021 -3.589 6.056) 8.647 9.765 ( 2.601 -1.344 0.750) 3.022 9.896 ( -2.545 1.580 0.393) 3.022 10.037 ( -0.018 -1.784 -1.116) 2.105 10.079 ( -1.164 0.833 1.044) 1.771 ======================= Grid point 73 (26/105) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( 1.526 -4.367 -4.101) 6.182 0.834 ( -1.526 4.367 -4.101) 6.182 0.947 ( -3.810 0.911 -0.008) 3.918 0.947 ( 3.810 -0.911 -0.008) 3.918 1.127 ( 0.630 -1.294 -2.218) 2.644 1.127 ( -0.630 1.294 -2.218) 2.644 1.320 ( -4.176 0.886 6.364) 7.663 1.320 ( 4.176 -0.886 6.364) 7.663 1.513 ( 0.363 -2.594 -5.812) 6.375 1.513 ( -0.363 2.594 -5.812) 6.375 1.742 ( -0.458 -1.358 2.439) 2.829 1.742 ( 0.458 1.358 2.439) 2.829 1.814 ( -0.049 -1.640 0.884) 1.864 1.814 ( 0.049 1.640 0.884) 1.864 2.103 ( -1.933 -2.095 -2.156) 3.574 2.103 ( 1.933 2.095 -2.156) 3.574 2.447 ( -11.969 -0.405 0.816) 12.004 2.447 ( 11.969 0.405 0.816) 12.004 5.671 ( 0.006 -0.331 3.031) 3.049 5.671 ( -0.006 0.331 3.031) 3.049 6.644 ( -2.863 -3.117 -11.101) 11.880 6.644 ( 2.863 3.117 -11.101) 11.880 6.961 ( -2.999 -6.490 -0.521) 7.168 6.961 ( 2.999 6.490 -0.521) 7.168 7.518 ( -3.739 -2.874 5.180) 7.005 7.518 ( 3.739 2.874 5.180) 7.005 9.830 ( 2.712 -1.545 0.638) 3.186 9.830 ( -2.712 1.545 0.638) 3.186 10.055 ( -0.810 -2.522 -0.320) 2.668 10.055 ( 0.810 2.522 -0.320) 2.668 ======================= Grid point 79 (27/105) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.397 ( 5.181 -0.000 13.002) 13.996 0.496 ( 9.080 -0.000 3.748) 9.823 0.909 ( 11.374 -0.000 8.515) 14.209 0.990 ( 7.242 -0.000 -3.303) 7.960 1.091 ( -2.500 0.000 -8.593) 8.949 1.154 ( -3.714 0.000 0.337) 3.730 1.369 ( -0.961 0.000 -2.346) 2.535 1.413 ( -3.347 0.000 -7.313) 8.042 1.518 ( -0.267 0.000 6.437) 6.442 1.604 ( 0.720 -0.000 0.721) 1.019 1.634 ( -0.438 0.000 -2.030) 2.076 1.710 ( -1.254 0.000 0.626) 1.402 1.805 ( 0.091 -0.000 -0.009) 0.092 1.859 ( -0.123 0.000 2.919) 2.921 2.066 ( 2.123 -0.000 -1.262) 2.470 2.127 ( -1.656 0.000 -4.948) 5.218 2.149 ( 3.604 -0.000 2.952) 4.659 2.896 ( -10.443 0.000 1.437) 10.541 5.415 ( 3.691 -0.000 4.322) 5.683 5.955 ( -5.696 0.000 2.700) 6.304 6.488 ( 11.252 -0.000 -18.027) 21.250 6.595 ( 1.812 -0.000 -5.903) 6.175 6.913 ( -1.704 0.000 -4.735) 5.032 7.243 ( -3.543 0.000 0.733) 3.618 7.494 ( -0.362 0.000 4.936) 4.950 7.577 ( -3.742 0.000 5.986) 7.060 9.700 ( 2.087 -0.000 0.723) 2.209 9.979 ( -0.190 0.000 -1.363) 1.376 9.984 ( -2.085 0.000 0.318) 2.109 10.126 ( -2.300 0.000 3.912) 4.538 ======================= Grid point 80 (28/105) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( 7.019 -4.160 8.701) 11.928 0.687 ( 8.666 -3.009 0.712) 9.202 1.023 ( -1.406 1.521 -4.711) 5.146 1.042 ( -3.141 -0.335 -3.545) 4.748 1.050 ( 2.468 -0.340 -3.847) 4.583 1.194 ( 7.132 -0.148 7.150) 10.100 1.297 ( -3.057 4.818 -3.457) 6.672 1.374 ( -3.464 -3.417 -3.127) 5.784 1.513 ( 0.639 2.499 3.417) 4.281 1.601 ( -0.487 1.710 -3.228) 3.685 1.643 ( 0.199 -3.190 0.212) 3.204 1.703 ( -0.138 -1.507 2.069) 2.564 1.810 ( 0.056 -0.252 0.321) 0.412 1.858 ( 0.265 0.783 2.416) 2.553 2.094 ( -1.777 -0.586 -3.639) 4.092 2.106 ( 1.978 0.543 -1.402) 2.484 2.258 ( 8.211 0.254 1.744) 8.398 2.674 ( -12.429 -0.224 0.930) 12.466 5.504 ( 5.094 -1.093 3.766) 6.428 5.840 ( -5.697 0.985 2.827) 6.436 6.617 ( -0.160 -0.746 -8.338) 8.373 6.642 ( 6.152 1.924 -15.000) 16.327 6.882 ( -2.288 -1.828 -2.959) 4.163 7.153 ( -2.784 4.774 1.922) 5.852 7.504 ( -0.555 -0.168 5.126) 5.159 7.517 ( -1.660 -1.761 4.629) 5.223 9.749 ( 2.684 -0.467 0.700) 2.813 9.929 ( -2.305 1.909 0.376) 3.016 9.990 ( -0.474 -2.524 -0.974) 2.747 10.099 ( -0.467 0.689 1.470) 1.690 ======================= Grid point 81 (29/105) ======================= q-point: ( 0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( 6.721 -6.130 3.677) 9.812 0.858 ( 5.336 -1.777 -3.006) 6.377 0.953 ( -1.911 1.983 -5.790) 6.412 0.963 ( -4.366 0.466 -1.007) 4.505 1.116 ( 3.049 0.281 -2.780) 4.135 1.190 ( -3.639 4.271 -2.575) 6.174 1.305 ( 4.120 -0.440 5.836) 7.157 1.323 ( -4.377 -1.617 1.506) 4.903 1.501 ( 0.669 2.074 -1.197) 2.486 1.567 ( -0.527 2.903 -5.006) 5.811 1.685 ( 0.238 -4.135 2.097) 4.642 1.719 ( -0.684 -2.907 2.629) 3.979 1.813 ( 0.753 0.786 0.730) 1.311 1.850 ( 0.113 1.717 1.416) 2.228 2.067 ( -1.874 -1.568 -2.603) 3.570 2.136 ( 1.902 1.416 -1.724) 2.932 2.442 ( -11.627 -0.170 0.462) 11.637 2.455 ( 12.180 0.411 1.094) 12.236 5.626 ( 6.066 -1.927 3.151) 7.102 5.720 ( -5.320 2.232 2.896) 6.455 6.593 ( -3.897 -2.273 -10.214) 11.166 6.696 ( 1.725 2.452 -12.059) 12.426 6.856 ( -3.736 -4.615 -1.720) 6.182 7.077 ( 0.395 5.556 0.936) 5.648 7.463 ( -3.063 -2.944 6.090) 7.425 7.560 ( 4.106 1.701 4.024) 5.996 9.809 ( 2.922 -0.804 0.613) 3.092 9.863 ( -2.635 1.966 0.725) 3.367 10.005 ( -0.462 -2.716 -0.385) 2.782 10.092 ( 0.738 1.465 -0.288) 1.666 ======================= Grid point 82 (30/105) ======================= q-point: (-0.50 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( -5.338 4.710 -6.201) 9.441 0.865 ( -4.893 1.800 0.692) 5.260 0.923 ( 5.094 -2.166 -2.827) 6.216 1.027 ( 5.133 -2.127 -0.162) 5.559 1.065 ( -5.582 1.188 -1.055) 5.803 1.173 ( 2.321 0.350 -3.368) 4.106 1.232 ( -4.956 1.530 5.503) 7.562 1.376 ( 2.839 -1.212 5.125) 5.983 1.505 ( 0.202 -0.100 -4.935) 4.940 1.545 ( 0.961 1.791 -3.254) 3.836 1.699 ( -1.752 -1.634 1.776) 2.982 1.728 ( -1.005 -2.614 2.079) 3.488 1.837 ( 2.563 0.721 1.296) 2.961 1.837 ( 0.316 1.573 -0.069) 1.606 2.051 ( -1.388 -1.601 -2.122) 2.999 2.153 ( 1.343 1.708 -2.325) 3.183 2.249 ( -8.197 0.039 0.523) 8.213 2.694 ( 12.788 0.674 1.082) 12.851 5.595 ( -5.219 3.008 3.234) 6.837 5.766 ( 6.496 -2.187 2.742) 7.382 6.507 ( -8.149 -4.055 -11.426) 14.608 6.676 ( -1.544 1.709 -8.684) 8.984 6.815 ( -5.705 -6.844 0.597) 8.930 7.077 ( 3.952 4.371 -2.878) 6.558 7.449 ( -0.905 -2.338 5.447) 5.996 7.632 ( 5.259 2.569 5.452) 7.999 9.795 ( -2.530 1.913 0.875) 3.291 9.873 ( 2.870 -0.965 0.426) 3.058 10.021 ( -0.381 -2.384 0.344) 2.439 10.100 ( 1.686 1.900 -1.098) 2.768 ======================= Grid point 83 (31/105) ======================= q-point: (-0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( -6.460 8.047 -4.835) 11.396 0.722 ( -7.123 5.270 3.395) 9.489 0.899 ( -7.979 -2.287 -1.790) 8.491 1.013 ( -2.137 3.028 2.461) 4.449 1.114 ( 1.133 2.391 -0.131) 2.649 1.160 ( 3.247 -1.171 1.491) 3.760 1.219 ( 1.610 -2.093 -2.907) 3.927 1.442 ( 2.442 -2.187 4.914) 5.907 1.502 ( 0.015 0.641 -6.366) 6.398 1.568 ( 0.937 -1.356 0.530) 1.731 1.669 ( -1.880 -0.193 2.983) 3.532 1.719 ( -1.021 -0.207 -2.654) 2.851 1.838 ( 0.487 0.151 0.021) 0.510 1.891 ( 3.625 1.404 -0.580) 3.930 2.044 ( -0.279 -0.457 -1.991) 2.062 2.129 ( -3.947 -0.313 2.101) 4.482 2.164 ( 0.883 1.393 -3.515) 3.883 2.915 ( 10.642 0.814 1.485) 10.776 5.474 ( -4.520 2.612 3.796) 6.455 5.907 ( 5.752 -2.156 2.142) 6.506 6.352 ( -12.539 -5.419 -12.082) 18.236 6.621 ( -2.593 1.022 -5.905) 6.530 6.775 ( -5.752 -9.253 3.213) 11.359 7.129 ( 4.381 2.902 -6.809) 8.601 7.465 ( 0.598 -1.531 5.160) 5.416 7.709 ( 5.272 3.251 6.976) 9.329 9.735 ( -1.999 1.755 0.890) 2.805 9.934 ( 2.615 -0.947 0.156) 2.786 10.032 ( -0.151 -1.287 0.379) 1.350 10.124 ( 2.512 1.401 -0.388) 2.902 ======================= Grid point 84 (32/105) ======================= q-point: (-0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.387 ( -5.580 7.865 0.825) 9.678 0.502 ( -9.879 5.373 6.409) 12.944 0.769 ( -8.002 -3.113 -0.712) 8.615 0.858 ( -3.798 13.116 12.195) 18.308 1.137 ( 1.362 0.346 -7.691) 7.818 1.231 ( 2.868 0.234 -1.150) 3.099 1.283 ( 1.169 -5.050 -0.829) 5.249 1.497 ( 0.079 0.617 -6.011) 6.043 1.508 ( 2.242 -2.350 4.575) 5.611 1.588 ( -0.798 -2.087 4.191) 4.749 1.639 ( -0.828 0.497 1.882) 2.115 1.709 ( 0.204 -0.023 -5.319) 5.323 1.849 ( 0.299 -0.572 1.434) 1.572 1.922 ( 1.270 3.086 -5.628) 6.543 2.048 ( 0.580 0.785 -0.470) 1.083 2.094 ( -0.027 -0.400 1.604) 1.653 2.184 ( 2.627 1.133 -4.935) 5.704 3.074 ( 6.403 0.883 1.992) 6.763 5.384 ( -2.712 1.509 4.311) 5.312 5.974 ( -5.626 -3.313 -6.173) 8.985 6.157 ( -7.672 -2.996 -2.323) 8.557 6.569 ( -1.801 0.607 -4.047) 4.471 6.772 ( -4.103 -11.748 5.832) 13.743 7.179 ( 2.596 1.246 -9.676) 10.096 7.493 ( 0.898 -1.267 5.532) 5.746 7.768 ( 4.088 3.891 7.657) 9.512 9.690 ( -1.109 1.474 0.837) 2.026 9.985 ( 1.684 -0.646 -0.440) 1.857 10.038 ( 0.243 0.117 -0.184) 0.326 10.178 ( 3.764 -0.639 1.396) 4.065 ======================= Grid point 85 (33/105) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.287 ( 0.000 2.002 11.909) 12.076 0.315 ( 0.000 6.313 8.784) 10.817 0.680 ( 0.000 15.659 15.911) 22.324 0.680 ( -0.000 -0.665 2.259) 2.355 1.147 ( 0.000 0.157 -7.932) 7.933 1.261 ( -0.000 -0.024 -1.337) 1.337 1.337 ( -0.000 -4.235 -1.195) 4.400 1.492 ( 0.000 0.823 -6.495) 6.547 1.563 ( 0.000 0.171 9.795) 9.796 1.575 ( -0.000 -1.695 -0.345) 1.730 1.639 ( -0.000 -2.067 1.348) 2.468 1.720 ( -0.000 -0.607 -6.199) 6.229 1.855 ( -0.000 -0.305 2.716) 2.733 1.895 ( 0.000 4.886 -6.658) 8.259 2.051 ( -0.000 -0.232 2.017) 2.031 2.104 ( -0.000 -0.498 -2.684) 2.730 2.215 ( 0.000 2.629 -8.346) 8.750 3.130 ( 0.000 1.076 1.887) 2.172 5.347 ( 0.000 0.698 4.708) 4.760 5.818 ( -0.000 -0.346 -5.904) 5.914 6.145 ( -0.000 -0.729 6.041) 6.085 6.547 ( 0.000 0.408 -3.374) 3.399 6.843 ( -0.000 -12.021 5.272) 13.126 7.209 ( -0.000 -3.447 -8.881) 9.526 7.517 ( -0.000 -1.787 6.034) 6.293 7.775 ( 0.000 5.153 6.261) 8.108 9.668 ( 0.000 1.066 0.766) 1.313 10.001 ( 0.000 0.600 -1.592) 1.701 10.040 ( 0.000 0.432 -0.041) 0.434 10.260 ( -0.000 -4.310 1.080) 4.444 ======================= Grid point 88 (34/105) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( 7.602 -0.000 7.721) 10.835 0.837 ( 7.247 -0.000 -2.701) 7.734 0.957 ( -3.517 0.000 -0.924) 3.637 0.983 ( -2.799 0.000 -7.887) 8.368 1.121 ( 3.321 -0.000 -2.889) 4.402 1.259 ( -5.320 0.000 1.334) 5.484 1.273 ( -3.265 0.000 -7.449) 8.133 1.302 ( 4.064 -0.000 5.631) 6.944 1.551 ( 1.246 -0.000 1.447) 1.910 1.606 ( -0.999 0.000 0.673) 1.204 1.619 ( 0.359 -0.000 -2.194) 2.223 1.683 ( -0.981 0.000 3.056) 3.210 1.821 ( 0.969 -0.000 0.693) 1.191 1.867 ( 0.103 -0.000 1.631) 1.634 2.052 ( -1.844 0.000 -2.796) 3.349 2.149 ( 1.881 -0.000 -1.548) 2.436 2.440 ( -11.467 0.000 0.297) 11.471 2.459 ( 12.243 -0.000 1.184) 12.300 5.608 ( 6.195 -0.000 3.195) 6.971 5.742 ( -5.119 0.000 2.835) 5.852 6.571 ( -4.353 0.000 -9.803) 10.726 6.723 ( 1.262 -0.000 -13.086) 13.147 6.810 ( -4.233 0.000 -1.593) 4.523 7.134 ( -0.638 0.000 1.599) 1.721 7.431 ( -2.655 0.000 6.413) 6.941 7.576 ( 4.258 -0.000 3.467) 5.491 9.801 ( 2.991 -0.000 0.606) 3.052 9.887 ( -2.874 0.000 0.920) 3.018 9.974 ( -0.059 0.000 -0.562) 0.565 10.106 ( 0.747 -0.000 -0.272) 0.795 ======================= Grid point 89 (35/105) ======================= q-point: (-0.62 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( 2.618 -0.874 -0.277) 2.774 0.856 ( -3.852 -0.504 -1.854) 4.304 0.938 ( 0.974 1.804 -2.046) 2.896 0.993 ( 4.821 -1.240 -2.653) 5.640 1.103 ( -8.331 2.610 0.847) 8.771 1.180 ( 1.913 -0.511 -2.975) 3.573 1.233 ( -1.952 -0.983 -4.973) 5.432 1.365 ( 2.692 -0.111 5.041) 5.716 1.540 ( 0.169 3.925 0.126) 3.931 1.582 ( -0.506 1.264 -1.937) 2.367 1.651 ( 0.346 -3.459 0.686) 3.544 1.671 ( -1.375 -2.428 3.228) 4.267 1.846 ( 1.831 0.254 2.116) 2.810 1.862 ( -0.119 0.795 -0.541) 0.969 2.030 ( -0.709 -0.632 -2.519) 2.692 2.176 ( 1.176 0.691 -1.951) 2.380 2.251 ( -8.010 0.105 -0.088) 8.011 2.704 ( 12.882 0.303 1.119) 12.934 5.637 ( -5.279 1.400 3.068) 6.265 5.737 ( 6.694 -0.928 2.612) 7.245 6.451 ( -9.016 -1.797 -9.861) 13.481 6.699 ( -2.681 0.854 -8.077) 8.553 6.724 ( -5.897 -2.845 -1.358) 6.687 7.146 ( 3.003 2.457 -2.216) 4.469 7.411 ( -0.304 -1.472 6.230) 6.409 7.665 ( 5.235 0.930 4.720) 7.110 9.827 ( -2.645 1.248 1.101) 3.125 9.861 ( 3.005 -0.331 0.432) 3.054 9.981 ( -0.042 -1.514 0.159) 1.523 10.125 ( 1.568 0.733 -1.423) 2.241 ======================= Grid point 90 (36/105) ======================= q-point: (-0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( -6.314 4.798 -4.440) 9.088 0.785 ( -4.340 1.011 -0.478) 4.482 0.880 ( -11.534 1.261 1.331) 11.679 1.020 ( 4.425 -0.929 -0.517) 4.551 1.095 ( 4.014 -2.503 -0.115) 4.732 1.205 ( -0.123 2.303 -1.109) 2.559 1.217 ( 1.467 1.048 -4.463) 4.813 1.412 ( 1.777 -0.755 4.119) 4.549 1.511 ( -0.423 1.558 0.097) 1.617 1.568 ( 0.120 0.699 0.359) 0.795 1.651 ( -1.827 -1.527 3.224) 4.008 1.692 ( 0.090 -2.448 -2.979) 3.857 1.850 ( -0.081 0.867 -2.202) 2.368 1.891 ( 2.384 -0.937 1.590) 3.015 2.041 ( 1.735 0.044 -2.300) 2.881 2.130 ( -4.432 0.329 0.615) 4.487 2.185 ( 0.584 0.893 -2.628) 2.836 2.928 ( 10.653 0.584 1.467) 10.770 5.517 ( -5.365 1.991 3.603) 6.762 5.871 ( 5.564 -1.635 1.522) 5.996 6.267 ( -12.256 -3.605 -8.111) 15.133 6.632 ( -4.526 -2.451 -1.908) 5.490 6.641 ( -4.992 -2.301 -2.575) 6.070 7.193 ( 4.254 3.370 -6.271) 8.293 7.434 ( 0.950 -1.710 5.611) 5.942 7.753 ( 5.067 1.676 6.452) 8.373 9.768 ( -2.014 1.740 1.118) 2.887 9.920 ( 2.702 -0.574 0.176) 2.768 9.997 ( -0.016 -2.052 0.912) 2.246 10.151 ( 2.072 1.205 -2.041) 3.148 ======================= Grid point 91 (37/105) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( -10.461 3.795 2.806) 11.476 0.635 ( -5.109 8.990 -0.221) 10.342 0.718 ( -6.075 -2.483 1.083) 6.652 1.062 ( 1.631 6.280 0.671) 6.523 1.162 ( -0.008 3.880 -3.692) 5.356 1.194 ( 2.277 -3.939 1.600) 4.823 1.242 ( 1.572 0.304 -2.220) 2.737 1.450 ( 0.512 -3.177 2.053) 3.817 1.498 ( -0.116 0.122 -1.677) 1.686 1.570 ( 0.058 -0.125 5.994) 5.995 1.632 ( -1.085 -1.309 3.258) 3.675 1.702 ( -0.340 -0.812 -5.742) 5.809 1.845 ( 0.089 0.265 -2.566) 2.581 1.939 ( 1.130 -0.873 -4.350) 4.578 2.062 ( -1.567 0.482 0.197) 1.651 2.097 ( 2.780 0.574 0.394) 2.866 2.195 ( 1.535 0.239 -3.784) 4.090 3.088 ( 6.333 0.674 2.128) 6.715 5.412 ( -3.670 1.417 4.224) 5.772 5.916 ( -6.146 -2.832 -6.003) 9.046 6.113 ( -2.827 -1.849 2.178) 4.019 6.580 ( -1.997 0.534 -4.039) 4.538 6.587 ( -4.832 -8.040 3.351) 9.961 7.233 ( 2.938 3.650 -9.653) 10.730 7.468 ( 0.862 -1.520 5.376) 5.653 7.821 ( 3.525 2.082 7.863) 8.865 9.722 ( -1.093 1.894 1.053) 2.427 9.971 ( 1.753 -0.798 -0.133) 1.931 10.017 ( 0.111 -2.068 1.320) 2.456 10.183 ( 2.129 0.753 -2.104) 3.086 ======================= Grid point 92 (38/105) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.332 ( 0.000 2.679 10.073) 10.423 0.491 ( 0.000 11.278 -0.069) 11.279 0.664 ( -0.000 -1.057 2.702) 2.901 0.967 ( 0.000 14.804 7.641) 16.660 1.151 ( 0.000 0.206 -7.916) 7.919 1.252 ( -0.000 -4.498 1.212) 4.659 1.261 ( -0.000 -0.007 -1.523) 1.523 1.491 ( -0.000 -3.501 -1.954) 4.009 1.502 ( -0.000 -1.813 -0.916) 2.031 1.567 ( 0.000 0.241 9.776) 9.779 1.633 ( -0.000 -0.509 1.707) 1.781 1.706 ( -0.000 -0.887 -6.294) 6.357 1.847 ( -0.000 -0.327 -0.976) 1.029 1.945 ( 0.000 1.087 -7.104) 7.187 2.045 ( -0.000 -0.329 2.039) 2.066 2.116 ( 0.000 1.314 -1.958) 2.358 2.231 ( -0.000 -0.637 -6.653) 6.683 3.146 ( 0.000 0.687 2.384) 2.481 5.363 ( 0.000 1.009 4.679) 4.786 5.810 ( -0.000 -0.513 -5.967) 5.989 6.129 ( -0.000 -0.980 6.086) 6.164 6.556 ( 0.000 0.528 -3.397) 3.437 6.620 ( -0.000 -10.714 5.685) 12.129 7.230 ( 0.000 3.436 -11.526) 12.028 7.490 ( -0.000 -1.447 5.513) 5.700 7.838 ( 0.000 2.410 8.205) 8.551 9.694 ( 0.000 1.792 0.944) 2.026 9.995 ( -0.000 -0.802 -0.431) 0.910 10.035 ( -0.000 -1.386 0.933) 1.671 10.210 ( -0.000 -1.036 -1.436) 1.771 ======================= Grid point 97 (39/105) ======================= q-point: (-0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( -6.119 0.000 -3.952) 7.285 0.764 ( -4.978 0.000 -0.437) 4.998 0.907 ( -9.940 0.000 3.106) 10.414 1.022 ( 5.329 -0.000 3.827) 6.561 1.063 ( 2.921 -0.000 -5.485) 6.214 1.206 ( 1.564 -0.000 -4.727) 4.979 1.233 ( 0.718 -0.000 -6.724) 6.762 1.410 ( 1.946 -0.000 4.945) 5.314 1.549 ( -1.529 0.000 7.916) 8.062 1.573 ( -0.168 0.000 -4.595) 4.598 1.632 ( -1.602 0.000 4.690) 4.957 1.656 ( 1.551 -0.000 -4.221) 4.497 1.860 ( -0.314 0.000 -2.998) 3.015 1.878 ( 1.339 -0.000 2.819) 3.120 2.042 ( 2.353 -0.000 -2.127) 3.172 2.134 ( -4.518 0.000 -0.150) 4.521 2.193 ( 0.426 -0.000 -2.243) 2.283 2.934 ( 10.638 -0.000 1.448) 10.736 5.537 ( -5.806 0.000 3.585) 6.823 5.855 ( 5.429 -0.000 1.169) 5.553 6.233 ( -11.781 0.000 -6.528) 13.468 6.587 ( -6.321 0.000 0.404) 6.334 6.644 ( -3.396 0.000 -5.950) 6.851 7.228 ( 4.049 -0.000 -6.186) 7.394 7.415 ( 1.152 -0.000 6.148) 6.255 7.768 ( 4.957 -0.000 6.111) 7.869 9.787 ( -2.085 0.000 1.298) 2.455 9.915 ( 2.689 -0.000 0.165) 2.694 9.975 ( 0.092 -0.000 0.747) 0.753 10.162 ( 1.916 -0.000 -2.302) 2.995 ======================= Grid point 99 (40/105) ======================= q-point: (-0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( -12.670 1.486 3.991) 13.367 0.682 ( -4.228 -1.279 1.913) 4.814 0.773 ( -2.990 4.835 -1.956) 6.012 1.100 ( 3.329 1.113 -2.992) 4.612 1.137 ( 2.876 -2.624 0.345) 3.909 1.219 ( -0.911 0.389 -7.585) 7.650 1.247 ( 1.263 0.145 -2.496) 2.801 1.431 ( 0.399 0.643 4.103) 4.173 1.522 ( 0.001 2.202 5.772) 6.178 1.570 ( 0.023 -0.080 1.153) 1.156 1.604 ( -1.687 -1.306 5.391) 5.798 1.685 ( 0.405 -0.887 -6.411) 6.485 1.853 ( -0.128 0.406 -4.447) 4.468 1.910 ( 1.410 -1.533 -2.191) 3.023 2.067 ( -2.568 0.119 0.412) 2.604 2.104 ( 3.436 0.147 0.247) 3.448 2.197 ( 0.247 0.078 -2.691) 2.703 3.097 ( 6.187 0.259 2.102) 6.539 5.431 ( -4.377 0.582 4.279) 6.149 5.880 ( -5.140 -1.050 -5.675) 7.728 6.090 ( -0.891 -0.633 3.460) 3.629 6.489 ( -4.880 -2.737 0.813) 5.654 6.587 ( -2.136 0.216 -4.063) 4.595 7.288 ( 2.822 1.902 -8.942) 9.567 7.443 ( 0.993 -0.991 5.767) 5.936 7.846 ( 3.221 0.698 7.402) 8.102 9.751 ( -1.118 1.040 1.317) 2.017 9.960 ( 1.711 -0.353 -0.113) 1.750 9.983 ( 0.068 -1.229 1.293) 1.785 10.194 ( 1.507 0.393 -2.899) 3.291 ======================= Grid point 100 (41/105) ======================= q-point: (-0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.375 ( 0.000 1.900 8.535) 8.744 0.646 ( -0.000 -0.885 3.287) 3.404 0.680 ( 0.000 8.837 -2.374) 9.151 1.144 ( 0.000 2.422 -1.754) 2.991 1.154 ( 0.000 0.135 -7.895) 7.896 1.204 ( 0.000 0.011 2.058) 2.058 1.261 ( 0.000 0.016 -1.715) 1.715 1.428 ( -0.000 -0.749 2.934) 3.028 1.506 ( 0.000 1.390 1.089) 1.765 1.571 ( 0.000 0.170 9.759) 9.761 1.605 ( -0.000 -2.283 1.620) 2.800 1.691 ( -0.000 -0.650 -6.398) 6.431 1.849 ( 0.000 0.398 -4.333) 4.351 1.942 ( -0.000 -1.300 -6.642) 6.768 2.040 ( -0.000 -0.233 2.061) 2.074 2.137 ( 0.000 0.756 -0.278) 0.806 2.209 ( -0.000 -1.206 -3.436) 3.641 3.156 ( 0.000 0.363 2.514) 2.540 5.380 ( 0.000 0.731 4.656) 4.713 5.802 ( -0.000 -0.381 -6.027) 6.039 6.113 ( -0.000 -0.664 6.131) 6.167 6.473 ( -0.000 -5.523 1.606) 5.752 6.564 ( 0.000 0.344 -3.430) 3.448 7.293 ( 0.000 3.062 -10.254) 10.701 7.464 ( -0.000 -1.380 5.469) 5.640 7.870 ( 0.000 1.188 8.036) 8.124 9.727 ( 0.000 1.674 1.216) 2.069 9.981 ( -0.000 -0.638 -0.179) 0.662 9.999 ( -0.000 -2.057 1.500) 2.545 10.208 ( 0.000 0.276 -3.026) 3.039 ======================= Grid point 108 (42/105) ======================= q-point: ( 0.50 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.393 ( 0.000 0.000 7.914) 7.914 0.637 ( 0.000 0.000 3.596) 3.596 0.770 ( 0.000 0.000 -2.120) 2.120 1.154 ( 0.000 0.000 4.424) 4.424 1.155 ( 0.000 0.000 -7.885) 7.885 1.188 ( 0.000 0.000 -9.197) 9.197 1.261 ( 0.000 0.000 -1.796) 1.796 1.439 ( 0.000 0.000 4.168) 4.168 1.543 ( 0.000 0.000 7.925) 7.925 1.569 ( 0.000 0.000 -3.451) 3.451 1.572 ( 0.000 0.000 9.754) 9.754 1.685 ( 0.000 0.000 -6.445) 6.445 1.854 ( 0.000 0.000 -5.217) 5.217 1.921 ( 0.000 0.000 -5.942) 5.942 2.038 ( 0.000 0.000 2.070) 2.070 2.143 ( 0.000 0.000 0.985) 0.985 2.198 ( -0.000 -0.000 -2.707) 2.707 3.159 ( 0.000 0.000 2.473) 2.473 5.387 ( 0.000 0.000 4.650) 4.650 5.798 ( 0.000 0.000 -6.051) 6.051 6.107 ( 0.000 0.000 6.149) 6.149 6.423 ( 0.000 0.000 0.128) 0.128 6.567 ( 0.000 0.000 -3.447) 3.447 7.325 ( 0.000 0.000 -9.969) 9.969 7.449 ( 0.000 0.000 5.894) 5.894 7.881 ( 0.000 0.000 7.746) 7.746 9.745 ( 0.000 0.000 1.398) 1.398 9.975 ( 0.000 0.000 -0.185) 0.185 9.978 ( 0.000 0.000 1.350) 1.350 10.211 ( 0.000 0.000 -3.228) 3.228 ======================= Grid point 138 (43/105) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( 0.000 0.000 12.254) 12.254 0.592 ( 0.000 0.000 14.418) 14.418 0.743 ( 0.000 0.000 3.105) 3.105 0.938 ( 0.000 0.000 19.856) 19.856 1.002 ( 0.000 0.000 -5.771) 5.771 1.227 ( 0.000 0.000 -1.930) 1.930 1.305 ( 0.000 0.000 -3.778) 3.778 1.366 ( 0.000 0.000 -4.660) 4.660 1.529 ( 0.000 0.000 -2.744) 2.744 1.569 ( 0.000 0.000 -8.666) 8.666 1.651 ( 0.000 0.000 -3.087) 3.087 1.750 ( 0.000 0.000 8.042) 8.042 1.809 ( 0.000 0.000 0.558) 0.558 1.916 ( 0.000 0.000 2.194) 2.194 2.001 ( 0.000 0.000 -8.939) 8.939 2.046 ( 0.000 0.000 -5.624) 5.624 2.088 ( 0.000 0.000 1.281) 1.281 3.161 ( 0.000 0.000 2.120) 2.120 5.480 ( 0.000 0.000 8.457) 8.457 5.709 ( 0.000 0.000 -4.670) 4.670 6.269 ( 0.000 0.000 4.892) 4.892 6.440 ( 0.000 0.000 -6.418) 6.418 6.809 ( 0.000 0.000 -6.267) 6.267 7.219 ( 0.000 0.000 -4.758) 4.758 7.673 ( 0.000 0.000 3.935) 3.935 7.786 ( 0.000 0.000 5.877) 5.877 9.680 ( 0.000 0.000 1.483) 1.483 9.940 ( 0.000 0.000 -2.605) 2.605 10.048 ( 0.000 0.000 0.572) 0.572 10.292 ( 0.000 0.000 -1.447) 1.447 ======================= Grid point 139 (44/105) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( 1.547 2.269 11.969) 12.280 0.632 ( 3.914 -2.459 12.834) 13.641 0.796 ( 5.045 0.467 0.994) 5.163 0.983 ( -1.742 -0.022 -5.017) 5.311 1.019 ( 4.742 -2.956 13.268) 14.396 1.205 ( -1.172 0.050 0.041) 1.174 1.302 ( -0.474 -0.120 -3.744) 3.776 1.338 ( -2.213 0.641 -4.352) 4.924 1.536 ( 0.143 -0.436 -2.674) 2.714 1.553 ( -0.848 -0.144 -7.003) 7.055 1.674 ( 1.844 1.279 -2.957) 3.712 1.733 ( -1.718 -0.541 6.231) 6.486 1.812 ( 0.198 -0.269 0.216) 0.399 1.908 ( -0.339 1.025 1.359) 1.735 2.002 ( 0.025 0.077 -4.861) 4.862 2.022 ( -0.678 -1.595 -4.961) 5.255 2.133 ( 2.767 0.267 0.048) 2.781 3.101 ( -6.351 -0.459 1.960) 6.662 5.497 ( 1.634 -0.494 8.113) 8.291 5.834 ( 10.765 0.689 -7.907) 13.374 6.226 ( -3.430 0.545 4.056) 5.339 6.444 ( 0.193 -0.300 -6.977) 6.986 6.815 ( -0.090 -1.450 -5.745) 5.926 7.169 ( -0.917 7.874 -4.304) 9.020 7.644 ( -1.513 1.441 5.128) 5.537 7.790 ( -2.567 -4.818 5.128) 7.490 9.694 ( 1.130 -0.609 1.492) 1.969 9.943 ( -0.111 -0.741 -2.592) 2.698 10.032 ( -1.457 0.141 0.557) 1.566 10.245 ( -3.359 1.571 0.281) 3.719 ======================= Grid point 140 (45/105) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( 3.795 2.076 8.410) 9.457 0.753 ( 4.531 -4.439 8.708) 10.773 0.893 ( 4.686 0.650 -0.681) 4.780 0.936 ( -2.774 -0.188 -5.549) 6.207 1.058 ( -2.593 -1.230 -2.448) 3.772 1.253 ( 1.268 0.582 3.721) 3.974 1.274 ( 1.865 1.066 4.497) 4.983 1.307 ( -0.896 -1.612 -6.351) 6.614 1.525 ( -0.798 1.071 -2.726) 3.035 1.548 ( -0.597 0.106 -2.905) 2.967 1.692 ( 1.358 0.887 -1.214) 2.026 1.714 ( -0.801 -2.263 2.705) 3.617 1.815 ( -0.152 -0.276 -1.430) 1.464 1.888 ( -0.363 1.589 1.522) 2.231 2.024 ( 2.480 0.543 -1.808) 3.117 2.040 ( 0.305 -1.977 -3.787) 4.283 2.181 ( 3.011 0.653 0.680) 3.155 2.935 ( -11.116 -0.589 1.538) 11.237 5.552 ( 3.133 -1.414 7.140) 7.925 5.968 ( 0.799 1.757 -1.640) 2.533 6.202 ( 4.716 1.633 -5.592) 7.495 6.450 ( -0.172 -0.839 -8.289) 8.333 6.831 ( -0.092 -2.464 -4.772) 5.371 7.070 ( -0.938 9.184 -4.153) 10.123 7.609 ( -0.822 0.905 5.672) 5.802 7.762 ( -4.657 -4.361 5.159) 8.205 9.733 ( 1.992 -1.109 1.487) 2.722 9.940 ( -0.905 0.101 -1.599) 1.841 10.005 ( -1.200 -0.924 -0.260) 1.537 10.164 ( -3.087 1.942 1.178) 3.833 ======================= Grid point 141 (46/105) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( 5.494 0.426 2.420) 6.018 0.850 ( -3.702 -1.935 -2.931) 5.103 0.870 ( 3.426 0.429 0.916) 3.572 0.983 ( 2.258 -0.978 -1.745) 3.017 1.015 ( -2.089 -2.561 -3.415) 4.752 1.177 ( -3.792 2.301 0.707) 4.491 1.315 ( 0.683 -1.879 -7.154) 7.429 1.359 ( 3.160 1.544 4.115) 5.414 1.495 ( -0.592 2.477 1.295) 2.857 1.511 ( -2.483 0.060 -0.613) 2.559 1.717 ( 0.784 -1.843 -1.296) 2.386 1.742 ( 0.916 -1.082 -0.348) 1.460 1.820 ( 0.990 0.142 -0.598) 1.165 1.868 ( -0.359 1.334 2.394) 2.764 2.060 ( 0.078 -2.162 -1.351) 2.551 2.067 ( 2.084 1.510 0.066) 2.574 2.267 ( 7.532 0.724 -0.189) 7.569 2.703 ( -13.313 -0.742 0.836) 13.359 5.641 ( 4.332 -2.358 5.906) 7.694 5.882 ( -5.373 2.321 3.894) 7.030 6.322 ( 7.290 2.448 -11.216) 13.600 6.446 ( -1.589 -1.600 -9.702) 9.961 6.857 ( 0.167 -3.540 -4.191) 5.489 6.976 ( -0.875 7.447 -4.267) 8.628 7.603 ( 1.280 1.193 5.659) 5.923 7.700 ( -5.037 -3.145 5.415) 8.037 9.787 ( 2.417 -1.433 1.358) 3.121 9.903 ( -1.994 1.315 0.155) 2.394 10.011 ( 0.186 -2.059 -1.339) 2.463 10.095 ( -2.191 2.063 0.374) 3.032 ======================= Grid point 142 (47/105) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( -4.904 -0.393 -2.458) 5.500 0.757 ( 4.904 0.393 -2.458) 5.500 0.947 ( -3.522 -0.936 -2.720) 4.547 0.947 ( 3.522 0.936 -2.720) 4.547 1.082 ( 1.540 -2.851 0.694) 3.314 1.082 ( -1.540 2.851 0.694) 3.314 1.357 ( -0.011 -4.105 -4.081) 5.789 1.357 ( 0.011 4.105 -4.081) 5.789 1.478 ( -1.399 -3.134 3.053) 4.594 1.478 ( 1.399 3.134 3.053) 4.594 1.744 ( -1.106 -2.706 -2.455) 3.818 1.744 ( 1.106 2.706 -2.455) 3.818 1.847 ( -0.893 -2.115 2.351) 3.286 1.847 ( 0.893 2.115 2.351) 3.286 2.075 ( -0.610 -2.051 0.148) 2.145 2.075 ( 0.610 2.051 0.148) 2.145 2.458 ( -12.447 -0.797 0.034) 12.473 2.458 ( 12.447 0.797 0.034) 12.473 5.756 ( 0.862 -0.927 4.856) 5.019 5.756 ( -0.862 0.927 4.856) 5.019 6.410 ( -4.183 -2.272 -10.838) 11.837 6.410 ( 4.183 2.272 -10.838) 11.837 6.904 ( -1.335 -7.055 -4.167) 8.302 6.904 ( 1.335 7.055 -4.167) 8.302 7.637 ( -3.693 -2.037 5.559) 6.978 7.637 ( 3.693 2.037 5.559) 6.978 9.847 ( 2.379 -1.536 0.954) 2.988 9.847 ( -2.379 1.536 0.954) 2.988 10.043 ( 0.326 -2.465 -0.786) 2.608 10.043 ( -0.326 2.465 -0.786) 2.608 ======================= Grid point 148 (48/105) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( 3.838 -0.000 6.904) 7.899 0.684 ( 4.024 -0.000 13.949) 14.518 0.901 ( 4.823 -0.000 -1.515) 5.056 0.935 ( -2.924 0.000 -6.039) 6.709 1.046 ( -2.348 0.000 -1.090) 2.588 1.256 ( 5.951 -0.000 8.585) 10.446 1.284 ( -2.909 0.000 -2.267) 3.688 1.292 ( -0.579 0.000 -4.679) 4.714 1.541 ( 0.248 -0.000 -1.714) 1.732 1.544 ( 0.348 -0.000 -5.636) 5.646 1.684 ( -2.643 0.000 3.354) 4.270 1.710 ( 1.520 -0.000 -1.393) 2.062 1.809 ( -0.267 0.000 -0.006) 0.267 1.907 ( -0.369 0.000 2.068) 2.101 2.011 ( 0.489 -0.000 -4.723) 4.748 2.036 ( 2.838 -0.000 -1.714) 3.315 2.187 ( 3.025 -0.000 0.428) 3.055 2.929 ( -11.057 0.000 1.548) 11.164 5.538 ( 2.911 -0.000 7.318) 7.876 5.985 ( 0.707 -0.000 -1.706) 1.847 6.218 ( 5.126 -0.000 -6.183) 8.031 6.442 ( -0.372 0.000 -8.332) 8.340 6.802 ( -0.471 0.000 -5.514) 5.535 7.172 ( -2.241 0.000 -5.124) 5.593 7.619 ( -1.203 0.000 5.586) 5.714 7.709 ( -3.591 0.000 6.075) 7.057 9.723 ( 2.042 -0.000 1.421) 2.488 9.940 ( 0.094 -0.000 -2.378) 2.380 9.996 ( -2.119 0.000 0.692) 2.229 10.182 ( -3.394 0.000 1.398) 3.670 ======================= Grid point 149 (49/105) ======================= q-point: ( 0.25 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( 5.090 2.917 4.016) 7.110 0.779 ( 1.847 -4.370 5.824) 7.512 0.888 ( -0.525 0.588 -2.076) 2.221 0.974 ( 2.762 -0.195 -3.467) 4.436 0.982 ( -3.560 -0.856 -4.120) 5.512 1.204 ( -3.839 0.720 -3.323) 5.128 1.285 ( -0.438 -0.889 -4.771) 4.873 1.368 ( 3.734 -0.223 6.670) 7.647 1.524 ( -2.264 0.993 -2.328) 3.396 1.553 ( 1.297 2.870 -1.557) 3.514 1.659 ( -0.795 -2.995 0.552) 3.148 1.744 ( 2.016 0.354 1.604) 2.601 1.807 ( -0.199 -0.926 -1.289) 1.600 1.898 ( 0.073 1.189 1.746) 2.114 2.027 ( 0.426 -1.138 -1.252) 1.744 2.090 ( 2.378 0.734 -0.099) 2.491 2.278 ( 7.493 0.354 -0.220) 7.504 2.693 ( -13.320 -0.301 0.706) 13.342 5.610 ( 4.158 -0.929 6.167) 7.496 5.914 ( -5.141 1.002 3.919) 6.542 6.355 ( 7.137 1.032 -12.011) 14.010 6.424 ( -2.013 -0.716 -9.649) 9.883 6.796 ( -1.190 -2.062 -4.809) 5.366 7.104 ( -2.104 4.636 -4.845) 7.028 7.617 ( 1.395 0.410 5.534) 5.722 7.646 ( -4.071 -2.152 6.150) 7.683 9.770 ( 2.569 -0.496 1.318) 2.930 9.931 ( -0.973 1.767 -0.635) 2.114 9.970 ( -0.831 -2.199 -0.512) 2.406 10.123 ( -2.326 0.849 0.690) 2.571 ======================= Grid point 150 (50/105) ======================= q-point: ( 0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( -0.599 -0.269 -2.679) 2.759 0.781 ( 1.231 1.272 -2.364) 2.954 0.924 ( -1.562 -1.096 -3.756) 4.213 0.952 ( 3.336 -0.762 3.207) 4.690 1.031 ( 2.608 -1.705 -2.415) 3.942 1.127 ( -3.014 1.447 -1.476) 3.654 1.290 ( -1.190 -2.929 -2.918) 4.302 1.418 ( 1.740 1.563 0.792) 2.469 1.449 ( -2.895 0.665 -2.033) 3.599 1.546 ( 1.245 3.860 1.592) 4.357 1.683 ( -0.504 -3.648 -1.849) 4.121 1.772 ( 1.377 0.243 0.189) 1.411 1.812 ( -0.724 -1.340 0.534) 1.614 1.884 ( -0.219 1.785 1.915) 2.627 2.042 ( -0.257 -1.451 1.148) 1.868 2.109 ( 0.858 1.485 -0.518) 1.792 2.445 ( -12.342 -0.526 -0.269) 12.356 2.471 ( 12.487 0.610 0.262) 12.505 5.713 ( 5.218 -1.808 5.008) 7.455 5.802 ( -4.906 2.102 4.717) 7.123 6.372 ( -4.659 -1.725 -10.447) 11.568 6.446 ( 3.690 1.553 -11.368) 12.053 6.793 ( -2.301 -4.681 -3.871) 6.495 7.027 ( -0.586 5.799 -4.561) 7.401 7.596 ( -3.008 -2.217 6.110) 7.162 7.665 ( 4.096 1.033 5.179) 6.683 9.826 ( 2.684 -0.775 1.074) 2.993 9.881 ( -2.042 2.132 0.872) 3.078 9.993 ( 0.383 -2.874 -0.768) 2.999 10.081 ( -0.921 1.474 -0.821) 1.922 ======================= Grid point 151 (51/105) ======================= q-point: (-0.50 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( -4.547 1.647 -1.946) 5.212 0.827 ( 0.411 -1.924 -3.334) 3.871 0.901 ( 0.768 1.857 -1.396) 2.447 1.005 ( -0.503 1.289 -1.158) 1.804 1.059 ( 0.427 1.830 -4.074) 4.486 1.128 ( 3.618 -2.783 4.592) 6.474 1.272 ( -4.460 -5.154 -1.484) 6.976 1.381 ( -0.095 2.815 -6.235) 6.842 1.466 ( 1.653 -0.235 3.585) 3.955 1.542 ( 1.705 2.760 0.926) 3.374 1.697 ( -1.212 -2.754 -2.673) 4.024 1.782 ( -0.982 0.188 2.037) 2.269 1.804 ( 0.068 0.619 -2.072) 2.163 1.865 ( -0.131 0.476 1.952) 2.013 2.035 ( -2.017 -1.623 1.157) 2.835 2.103 ( 0.348 2.146 -1.937) 2.911 2.255 ( -7.466 -0.567 -0.271) 7.493 2.717 ( 13.285 0.771 0.978) 13.343 5.688 ( -4.530 2.648 5.545) 7.634 5.838 ( 5.486 -2.296 3.866) 7.093 6.275 ( -7.413 -2.521 -10.275) 12.919 6.475 ( 0.993 1.465 -9.870) 10.027 6.792 ( -3.355 -7.242 -2.144) 8.264 6.985 ( 1.410 5.177 -5.318) 7.554 7.576 ( -0.951 -1.731 5.929) 6.249 7.747 ( 5.573 1.949 4.958) 7.710 9.820 ( -2.231 2.123 1.447) 3.403 9.884 ( 2.512 -0.805 0.590) 2.702 10.023 ( -0.052 -1.644 -0.306) 1.673 10.071 ( 1.329 0.347 -1.534) 2.059 ======================= Grid point 152 (52/105) ======================= q-point: (-0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( -3.323 1.863 4.015) 5.535 0.800 ( -3.560 0.335 2.749) 4.510 0.893 ( -6.031 1.148 2.552) 6.648 0.945 ( 2.291 0.798 -4.680) 5.271 1.082 ( 2.037 1.196 -4.727) 5.284 1.222 ( 1.913 -3.357 3.083) 4.943 1.238 ( -1.758 -2.339 0.529) 2.973 1.357 ( 0.325 3.575 -3.719) 5.168 1.500 ( 1.261 -1.254 1.108) 2.096 1.555 ( 1.077 1.114 -2.529) 2.966 1.680 ( -1.928 -0.497 -1.092) 2.271 1.754 ( -0.580 0.993 2.420) 2.679 1.803 ( -0.006 -0.875 -2.156) 2.327 1.872 ( 0.457 0.028 0.091) 0.467 2.005 ( -1.614 -1.155 -1.565) 2.527 2.085 ( -0.006 2.538 -3.374) 4.222 2.168 ( -2.899 -0.615 1.149) 3.179 2.948 ( 11.197 0.810 1.523) 11.330 5.585 ( -3.713 2.191 6.747) 8.006 5.927 ( -1.004 -2.599 -1.442) 3.137 6.166 ( -3.740 -2.174 -4.438) 6.197 6.468 ( -0.295 1.044 -8.248) 8.319 6.798 ( -3.191 -8.064 -0.273) 8.677 6.983 ( 1.813 2.457 -6.639) 7.308 7.588 ( 0.665 -1.378 5.727) 5.928 7.832 ( 5.390 3.094 4.646) 7.760 9.761 ( -1.886 1.982 1.650) 3.195 9.934 ( 2.034 -0.461 -0.332) 2.112 10.023 ( 0.184 0.645 -1.141) 1.323 10.121 ( 2.436 -2.337 0.020) 3.376 ======================= Grid point 153 (53/105) ======================= q-point: (-0.25 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( -0.270 0.477 10.647) 10.661 0.677 ( -7.048 2.414 9.942) 12.424 0.782 ( -4.409 -1.068 1.966) 4.944 0.987 ( 1.843 0.357 -5.133) 5.465 1.085 ( -1.144 2.866 4.477) 5.438 1.208 ( 0.248 0.242 0.643) 0.730 1.292 ( 1.668 -1.057 1.944) 2.771 1.342 ( 0.890 1.807 -6.336) 6.649 1.533 ( 0.568 -1.457 -1.363) 2.074 1.557 ( 0.037 0.188 -6.793) 6.795 1.650 ( -1.371 -0.307 -1.384) 1.972 1.747 ( 0.575 0.813 6.197) 6.277 1.813 ( -0.308 -0.819 -2.384) 2.540 1.877 ( -0.210 -1.746 -0.784) 1.925 2.010 ( 1.522 0.769 -2.827) 3.301 2.062 ( 0.175 2.443 -4.837) 5.422 2.127 ( -2.324 -0.345 0.276) 2.366 3.115 ( 6.594 0.948 1.806) 6.902 5.514 ( -2.067 1.232 7.889) 8.248 5.812 ( -9.660 -1.581 -6.916) 11.985 6.209 ( 3.797 -1.285 3.996) 5.660 6.453 ( -0.394 0.631 -6.920) 6.960 6.815 ( -1.466 -5.252 -0.590) 5.485 7.010 ( 0.552 -3.856 -6.223) 7.342 7.619 ( 0.963 -1.404 5.574) 5.828 7.885 ( 3.442 4.554 3.968) 6.952 9.715 ( -1.086 1.680 1.648) 2.592 9.961 ( 0.743 0.841 -2.106) 2.386 10.030 ( 0.890 0.009 -0.185) 0.909 10.196 ( 2.452 -3.399 0.216) 4.197 ======================= Grid point 154 (54/105) ======================= q-point: (-0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( 0.000 1.038 12.096) 12.141 0.569 ( -0.000 -1.272 14.074) 14.131 0.741 ( -0.000 -0.199 3.340) 3.346 1.004 ( 0.000 0.170 -5.763) 5.766 1.012 ( 0.000 6.455 14.789) 16.137 1.224 ( -0.000 -0.283 -2.097) 2.116 1.309 ( 0.000 0.094 -2.236) 2.238 1.351 ( -0.000 -0.759 -4.618) 4.680 1.542 ( 0.000 0.553 -3.110) 3.159 1.562 ( -0.000 -0.739 -8.749) 8.780 1.638 ( -0.000 -0.904 -1.544) 1.790 1.752 ( 0.000 0.148 8.028) 8.029 1.808 ( 0.000 0.140 -0.813) 0.825 1.898 ( -0.000 -2.263 -0.845) 2.416 2.016 ( 0.000 1.785 -4.852) 5.170 2.063 ( 0.000 1.664 -6.852) 7.051 2.086 ( -0.000 -0.209 1.290) 1.307 3.171 ( 0.000 0.980 1.898) 2.136 5.486 ( 0.000 0.643 8.411) 8.435 5.706 ( -0.000 -0.352 -4.649) 4.662 6.261 ( -0.000 -0.755 4.838) 4.897 6.444 ( 0.000 0.413 -6.381) 6.395 6.826 ( 0.000 0.259 -3.987) 3.995 7.084 ( -0.000 -10.737 -3.920) 11.430 7.644 ( -0.000 -1.748 5.325) 5.605 7.871 ( 0.000 6.017 3.679) 7.053 9.692 ( 0.000 1.206 1.573) 1.982 9.955 ( 0.000 1.400 -2.760) 3.095 10.044 ( -0.000 -0.431 0.364) 0.564 10.258 ( -0.000 -3.448 -0.783) 3.536 ======================= Grid point 157 (55/105) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( -2.215 0.000 -3.515) 4.155 0.794 ( 3.484 -0.000 -1.430) 3.766 0.914 ( -1.932 0.000 -4.058) 4.494 0.937 ( 4.601 -0.000 7.747) 9.010 1.020 ( 2.144 -0.000 -5.728) 6.116 1.138 ( -3.243 0.000 -3.440) 4.728 1.262 ( -2.038 0.000 -1.376) 2.459 1.423 ( 2.732 -0.000 4.638) 5.383 1.470 ( -3.348 0.000 -6.042) 6.907 1.596 ( 1.054 -0.000 -2.415) 2.635 1.634 ( -0.289 0.000 0.912) 0.957 1.767 ( 0.150 -0.000 5.336) 5.338 1.802 ( 0.614 -0.000 -3.623) 3.675 1.902 ( -0.554 0.000 1.720) 1.807 2.028 ( -0.067 0.000 1.663) 1.665 2.123 ( 0.931 -0.000 -0.704) 1.167 2.440 ( -12.301 0.000 -0.418) 12.308 2.477 ( 12.501 -0.000 0.336) 12.506 5.696 ( 5.255 -0.000 5.069) 7.301 5.822 ( -4.797 0.000 4.673) 6.697 6.355 ( -4.865 0.000 -10.323) 11.412 6.461 ( 3.468 -0.000 -11.654) 12.159 6.749 ( -2.730 0.000 -3.707) 4.604 7.085 ( -1.498 0.000 -4.892) 5.116 7.572 ( -2.532 0.000 6.514) 6.989 7.674 ( 4.222 -0.000 5.033) 6.569 9.819 ( 2.797 -0.000 1.123) 3.014 9.912 ( -2.373 0.000 1.331) 2.721 9.955 ( 0.745 -0.000 -1.248) 1.453 10.094 ( -1.021 0.000 -0.828) 1.314 ======================= Grid point 158 (56/105) ======================= q-point: (-0.62 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( -2.508 1.143 -5.340) 6.009 0.800 ( -1.786 -0.881 -3.065) 3.655 0.929 ( 2.619 1.068 -2.753) 3.946 1.029 ( 3.160 1.336 2.898) 4.491 1.070 ( 2.887 -0.890 -3.291) 4.468 1.091 ( -0.707 -0.650 -0.674) 1.173 1.187 ( -6.799 -3.227 1.538) 7.681 1.424 ( -0.297 1.710 -8.212) 8.394 1.475 ( 2.664 0.476 4.523) 5.271 1.593 ( 0.221 2.638 -0.900) 2.796 1.640 ( -0.634 -2.982 -2.912) 4.216 1.761 ( -1.311 -0.993 5.967) 6.190 1.829 ( 2.315 0.826 -4.415) 5.053 1.875 ( -1.733 0.419 1.901) 2.606 2.014 ( -1.910 -0.690 2.002) 2.852 2.132 ( 0.400 0.857 -2.021) 2.232 2.248 ( -7.348 -0.197 -0.428) 7.363 2.728 ( 13.250 0.329 1.050) 13.296 5.727 ( -4.611 1.323 5.343) 7.181 5.806 ( 5.382 -1.062 3.788) 6.666 6.240 ( -7.435 -1.107 -9.677) 12.253 6.494 ( 0.561 0.578 -10.055) 10.088 6.695 ( -4.082 -2.933 -1.848) 5.356 7.063 ( 0.549 2.583 -5.143) 5.781 7.548 ( -0.572 -1.003 6.260) 6.365 7.770 ( 5.742 0.617 4.702) 7.447 9.857 ( -2.299 1.608 1.731) 3.297 9.874 ( 2.708 -0.275 0.831) 2.846 9.981 ( 0.802 -1.901 -0.215) 2.074 10.085 ( 0.302 0.554 -2.347) 2.430 ======================= Grid point 159 (57/105) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( -2.216 3.665 -1.392) 4.503 0.780 ( -1.815 -1.906 -0.362) 2.657 0.931 ( -8.083 2.844 3.857) 9.397 0.963 ( 1.431 1.162 -3.893) 4.308 1.092 ( -0.472 -0.657 -5.282) 5.344 1.152 ( 0.910 -3.484 -1.850) 4.049 1.184 ( 3.923 -3.472 4.155) 6.686 1.415 ( 0.869 2.622 -6.558) 7.116 1.505 ( 1.240 1.520 4.358) 4.779 1.573 ( -0.550 0.484 -2.819) 2.913 1.662 ( 0.473 -1.634 -2.885) 3.349 1.736 ( -1.729 -1.050 4.236) 4.694 1.819 ( -1.655 1.379 1.317) 2.525 1.876 ( 0.704 0.145 -2.486) 2.588 1.987 ( -0.349 -0.839 -1.746) 1.968 2.123 ( -0.081 1.573 -3.036) 3.420 2.160 ( -2.727 -0.270 1.427) 3.090 2.961 ( 11.203 0.561 1.512) 11.319 5.624 ( -4.397 1.838 6.445) 8.016 5.883 ( -1.183 -2.096 -1.264) 2.719 6.131 ( -2.771 -1.508 -3.580) 4.772 6.484 ( -0.737 0.663 -8.260) 8.319 6.652 ( -4.586 -6.307 0.290) 7.803 7.058 ( 1.806 3.991 -6.160) 7.559 7.562 ( 0.726 -1.350 5.816) 6.015 7.871 ( 5.509 1.350 4.489) 7.234 9.800 ( -1.857 2.090 1.904) 3.383 9.926 ( 2.337 -0.396 0.368) 2.398 10.012 ( 0.490 -1.723 0.253) 1.809 10.098 ( 1.378 -0.168 -2.761) 3.090 ======================= Grid point 160 (58/105) ======================= q-point: (-0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( -0.248 3.674 5.250) 6.413 0.722 ( -8.134 2.591 7.658) 11.468 0.760 ( -3.078 -1.262 2.943) 4.442 0.993 ( 1.621 0.229 -5.060) 5.318 1.093 ( -0.488 -1.713 -4.217) 4.578 1.198 ( 1.319 -1.055 -2.583) 3.086 1.276 ( 2.831 -1.426 4.670) 5.644 1.401 ( 0.563 3.670 -4.758) 6.035 1.507 ( 0.206 0.086 2.659) 2.668 1.555 ( -1.411 -0.400 -6.255) 6.425 1.669 ( 0.287 1.762 -0.197) 1.796 1.741 ( 0.290 -2.655 1.762) 3.199 1.782 ( -1.466 -0.631 1.729) 2.353 1.864 ( -1.118 -0.237 -2.143) 2.429 2.023 ( 2.998 0.556 -3.431) 4.590 2.102 ( -0.465 1.856 -3.129) 3.668 2.124 ( -1.546 0.034 -0.114) 1.551 3.131 ( 6.734 0.777 1.784) 7.010 5.538 ( -2.771 1.345 7.677) 8.271 5.782 ( -8.077 -1.581 -5.845) 10.095 6.184 ( 4.324 -1.345 3.836) 5.935 6.464 ( -0.654 0.538 -6.919) 6.971 6.642 ( -3.730 -9.896 2.071) 10.776 7.050 ( 1.318 4.654 -7.438) 8.873 7.592 ( 0.828 -1.502 5.575) 5.833 7.945 ( 3.514 2.164 4.063) 5.791 9.752 ( -1.045 2.224 1.891) 3.101 9.966 ( 1.359 -0.181 -0.489) 1.456 10.029 ( 0.332 -0.529 -0.418) 0.751 10.139 ( 1.523 -2.364 -1.610) 3.240 ======================= Grid point 161 (59/105) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( 0.000 1.394 11.668) 11.751 0.580 ( 0.000 2.764 8.901) 9.320 0.737 ( -0.000 -0.222 4.013) 4.019 1.008 ( 0.000 0.228 -5.742) 5.746 1.094 ( 0.000 0.967 2.007) 2.228 1.218 ( -0.000 -0.383 -2.513) 2.542 1.308 ( 0.000 0.052 4.546) 4.546 1.373 ( 0.000 3.335 -5.115) 6.106 1.520 ( -0.000 -2.164 0.456) 2.211 1.544 ( -0.000 -1.091 -8.968) 9.034 1.651 ( 0.000 2.253 -1.067) 2.493 1.755 ( 0.000 0.208 7.995) 7.997 1.791 ( -0.000 -3.218 -2.819) 4.278 1.857 ( -0.000 -1.025 -2.271) 2.492 2.056 ( 0.000 2.256 -3.538) 4.196 2.082 ( -0.000 -0.296 1.314) 1.347 2.096 ( 0.000 1.715 -6.368) 6.595 3.190 ( 0.000 1.015 1.752) 2.025 5.501 ( 0.000 0.950 8.320) 8.374 5.698 ( -0.000 -0.532 -4.616) 4.647 6.245 ( -0.000 -0.978 4.788) 4.886 6.453 ( 0.000 0.488 -6.375) 6.393 6.705 ( -0.000 -11.947 2.745) 12.258 7.024 ( 0.000 3.539 -8.106) 8.845 7.615 ( -0.000 -1.558 5.537) 5.752 7.956 ( 0.000 3.279 3.594) 4.865 9.722 ( 0.000 2.079 1.787) 2.741 9.976 ( 0.000 0.642 -1.718) 1.834 10.037 ( -0.000 -0.330 -0.383) 0.506 10.186 ( -0.000 -3.886 -0.819) 3.971 ======================= Grid point 166 (60/105) ======================= q-point: (-0.62 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( -1.344 0.000 -4.109) 4.324 0.754 ( -1.718 0.000 -0.376) 1.759 0.976 ( 1.174 -0.000 -3.471) 3.664 0.976 ( -11.252 0.000 4.055) 11.961 1.060 ( -0.720 0.000 -5.612) 5.658 1.127 ( 3.260 -0.000 -4.762) 5.771 1.145 ( 5.093 -0.000 6.862) 8.546 1.445 ( 1.042 -0.000 -7.510) 7.582 1.522 ( 1.769 -0.000 5.337) 5.623 1.573 ( -2.363 0.000 -4.161) 4.785 1.642 ( 1.662 -0.000 -4.471) 4.770 1.731 ( -1.403 0.000 7.352) 7.485 1.832 ( -2.476 0.000 2.220) 3.326 1.877 ( 0.618 -0.000 -3.448) 3.503 1.978 ( 0.290 -0.000 -2.012) 2.032 2.138 ( -0.123 0.000 -2.915) 2.918 2.158 ( -2.663 0.000 1.493) 3.053 2.967 ( 11.185 -0.000 1.506) 11.286 5.642 ( -4.747 0.000 6.396) 7.965 5.862 ( -1.229 0.000 -1.253) 1.755 6.117 ( -2.372 0.000 -3.302) 4.065 6.491 ( -0.910 0.000 -8.267) 8.317 6.594 ( -4.929 0.000 0.292) 4.938 7.097 ( 1.733 -0.000 -5.889) 6.138 7.548 ( 0.793 -0.000 5.893) 5.946 7.883 ( 5.497 -0.000 4.423) 7.055 9.823 ( -1.952 0.000 2.144) 2.900 9.922 ( 2.343 -0.000 0.571) 2.412 9.990 ( 0.871 -0.000 0.493) 1.001 10.099 ( 0.918 -0.000 -3.588) 3.703 ======================= Grid point 168 (61/105) ======================= q-point: (-0.50 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( -1.829 2.409 2.698) 4.054 0.739 ( -0.997 -0.887 3.398) 3.651 0.768 ( -7.797 2.059 3.679) 8.864 0.993 ( 1.045 -0.323 -4.579) 4.708 1.051 ( -1.307 -1.818 -6.660) 7.027 1.186 ( 2.372 -0.295 -3.489) 4.230 1.240 ( 3.484 -1.693 5.579) 6.792 1.452 ( 0.633 2.042 -6.116) 6.479 1.530 ( -0.420 0.995 -1.944) 2.224 1.546 ( -0.713 -0.559 0.101) 0.912 1.680 ( 1.527 -1.150 -5.762) 6.071 1.707 ( -0.671 0.547 6.685) 6.740 1.785 ( -2.095 0.286 4.012) 4.535 1.856 ( -1.601 -0.567 -2.268) 2.834 2.029 ( 3.455 0.133 -3.836) 5.164 2.120 ( -1.523 0.218 0.705) 1.692 2.131 ( -0.297 0.541 -3.353) 3.410 3.141 ( 6.732 0.283 1.846) 6.986 5.557 ( -3.402 0.620 7.652) 8.397 5.761 ( -6.847 -0.699 -5.307) 8.691 6.165 ( 4.680 -0.624 3.568) 5.918 6.471 ( -0.828 0.210 -6.932) 6.985 6.516 ( -4.595 -3.679 1.680) 6.121 7.120 ( 1.435 2.313 -6.693) 7.225 7.569 ( 0.815 -0.800 5.527) 5.644 7.968 ( 3.423 0.590 4.152) 5.413 9.787 ( -1.067 1.304 2.175) 2.752 9.960 ( 1.438 -0.270 0.244) 1.484 10.009 ( 0.466 -1.095 0.941) 1.517 10.118 ( 0.886 -0.284 -4.112) 4.216 ======================= Grid point 169 (62/105) ======================= q-point: (-0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( 0.000 0.919 11.111) 11.149 0.657 ( 0.000 4.980 1.524) 5.208 0.734 ( -0.000 -0.097 4.892) 4.893 1.011 ( 0.000 0.152 -5.715) 5.717 1.058 ( -0.000 -3.556 -5.575) 6.613 1.212 ( -0.000 -0.254 -2.947) 2.958 1.292 ( -0.000 -1.900 5.386) 5.711 1.436 ( 0.000 2.725 -5.506) 6.143 1.524 ( 0.000 2.499 5.646) 6.174 1.526 ( -0.000 -0.808 -9.216) 9.252 1.694 ( 0.000 1.861 2.178) 2.865 1.717 ( -0.000 -3.568 -5.694) 6.719 1.758 ( 0.000 0.146 7.963) 7.964 1.847 ( -0.000 -0.770 -2.463) 2.581 2.077 ( -0.000 -0.209 1.339) 1.355 2.088 ( 0.000 1.206 -4.343) 4.508 2.121 ( 0.000 0.991 -4.607) 4.712 3.204 ( 0.000 0.538 1.902) 1.977 5.517 ( 0.000 0.712 8.279) 8.310 5.689 ( -0.000 -0.412 -4.629) 4.648 6.229 ( -0.000 -0.649 4.798) 4.841 6.460 ( 0.000 0.297 -6.432) 6.439 6.515 ( -0.000 -7.855 2.316) 8.190 7.105 ( 0.000 4.100 -7.336) 8.403 7.588 ( -0.000 -1.325 5.445) 5.604 7.995 ( 0.000 1.213 3.927) 4.110 9.761 ( 0.000 2.030 2.067) 2.897 9.978 ( -0.000 -0.293 -0.155) 0.331 10.024 ( -0.000 -1.206 0.448) 1.286 10.136 ( -0.000 -1.457 -3.343) 3.647 ======================= Grid point 177 (63/105) ======================= q-point: ( 0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 89 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( 0.000 0.000 10.820) 10.820 0.715 ( 0.000 0.000 -2.315) 2.315 0.733 ( 0.000 0.000 5.340) 5.340 1.013 ( 0.000 0.000 -5.703) 5.703 1.014 ( 0.000 0.000 -6.424) 6.424 1.210 ( 0.000 0.000 -3.132) 3.132 1.268 ( 0.000 0.000 5.826) 5.826 1.469 ( 0.000 0.000 -5.831) 5.831 1.518 ( 0.000 0.000 -9.330) 9.330 1.545 ( 0.000 0.000 5.406) 5.406 1.683 ( 0.000 0.000 -1.358) 1.358 1.717 ( 0.000 0.000 -0.887) 0.887 1.760 ( 0.000 0.000 7.950) 7.950 1.835 ( 0.000 0.000 -2.403) 2.403 2.075 ( 0.000 0.000 1.349) 1.349 2.099 ( 0.000 0.000 -4.807) 4.807 2.130 ( 0.000 0.000 -3.714) 3.714 3.209 ( 0.000 0.000 2.005) 2.005 5.523 ( 0.000 0.000 8.288) 8.288 5.685 ( 0.000 0.000 -4.660) 4.660 6.223 ( 0.000 0.000 4.811) 4.811 6.442 ( 0.000 0.000 1.731) 1.731 6.463 ( 0.000 0.000 -6.466) 6.466 7.145 ( 0.000 0.000 -6.848) 6.848 7.574 ( 0.000 0.000 5.382) 5.382 8.005 ( 0.000 0.000 4.016) 4.016 9.783 ( 0.000 0.000 2.256) 2.256 9.973 ( 0.000 0.000 0.187) 0.187 10.009 ( 0.000 0.000 1.300) 1.300 10.126 ( 0.000 0.000 -4.712) 4.712 ======================= Grid point 207 (64/105) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 0.000 0.000 7.456) 7.456 0.817 ( 0.000 0.000 5.360) 5.360 0.876 ( 0.000 0.000 12.200) 12.200 0.910 ( 0.000 0.000 -3.052) 3.052 1.189 ( 0.000 0.000 -1.604) 1.604 1.235 ( 0.000 0.000 -2.168) 2.168 1.277 ( 0.000 0.000 9.530) 9.530 1.335 ( 0.000 0.000 3.740) 3.740 1.382 ( 0.000 0.000 -8.830) 8.830 1.447 ( 0.000 0.000 -5.463) 5.463 1.585 ( 0.000 0.000 -1.845) 1.845 1.814 ( 0.000 0.000 -3.459) 3.459 1.831 ( 0.000 0.000 -3.124) 3.124 1.881 ( 0.000 0.000 4.406) 4.406 1.897 ( 0.000 0.000 -8.316) 8.316 1.953 ( 0.000 0.000 1.012) 1.012 2.106 ( 0.000 0.000 0.459) 0.459 3.197 ( 0.000 0.000 1.244) 1.244 5.635 ( 0.000 0.000 -2.463) 2.463 5.671 ( 0.000 0.000 9.238) 9.238 6.288 ( 0.000 0.000 -7.710) 7.710 6.347 ( 0.000 0.000 2.629) 2.629 6.705 ( 0.000 0.000 -3.533) 3.533 7.141 ( 0.000 0.000 -2.686) 2.686 7.736 ( 0.000 0.000 2.094) 2.094 7.882 ( 0.000 0.000 3.260) 3.260 9.717 ( 0.000 0.000 1.898) 1.898 9.883 ( 0.000 0.000 -2.671) 2.671 10.058 ( 0.000 0.000 0.304) 0.304 10.266 ( 0.000 0.000 -0.968) 0.968 ======================= Grid point 208 (65/105) ======================= q-point: ( 0.12 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( -0.891 -0.018 6.269) 6.332 0.854 ( 2.986 0.376 5.182) 5.992 0.885 ( -1.095 -0.463 1.092) 1.614 0.907 ( 2.070 0.180 7.696) 7.971 1.105 ( -5.847 1.612 -1.270) 6.197 1.207 ( -0.382 3.289 -2.178) 3.963 1.314 ( -1.617 -4.323 1.415) 4.828 1.367 ( 2.916 0.195 4.707) 5.541 1.389 ( 1.938 1.170 -4.919) 5.415 1.458 ( 1.414 -0.177 -5.145) 5.339 1.616 ( 2.583 -1.170 -0.405) 2.865 1.757 ( -4.514 -0.186 -4.379) 6.292 1.817 ( -0.624 0.489 0.298) 0.847 1.912 ( 1.725 -0.137 -6.511) 6.737 1.921 ( 2.249 1.278 1.929) 3.227 1.962 ( 0.624 -1.779 0.562) 1.968 2.131 ( 2.267 0.061 -0.127) 2.271 3.134 ( -6.547 -0.316 1.153) 6.655 5.678 ( 0.996 -0.058 8.213) 8.273 5.718 ( 7.712 0.012 -3.070) 8.301 6.283 ( -1.038 0.378 -6.152) 6.250 6.302 ( -3.855 -0.114 1.028) 3.991 6.715 ( -0.068 -2.326 -3.502) 4.205 7.094 ( -1.514 6.225 -2.666) 6.939 7.723 ( -0.938 0.582 2.481) 2.716 7.876 ( -2.133 -2.810 2.990) 4.624 9.731 ( 1.105 -0.779 1.970) 2.389 9.885 ( 0.017 -0.562 -2.742) 2.799 10.042 ( -1.401 0.308 0.331) 1.472 10.239 ( -1.993 1.364 -0.479) 2.462 ======================= Grid point 209 (66/105) ======================= q-point: ( 0.25 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( -0.572 0.923 5.322) 5.431 0.835 ( -3.302 -1.027 -2.585) 4.318 0.890 ( 0.391 2.538 2.695) 3.723 0.958 ( -1.653 0.438 1.361) 2.185 1.003 ( 0.536 -0.710 2.551) 2.702 1.182 ( 0.552 1.180 -0.933) 1.602 1.300 ( -3.098 -3.067 2.774) 5.167 1.372 ( 0.418 2.296 -4.074) 4.695 1.443 ( 2.668 1.556 -1.768) 3.559 1.500 ( 1.936 -0.688 -3.290) 3.879 1.659 ( -2.867 0.118 -3.073) 4.205 1.720 ( 3.397 -2.329 1.847) 4.514 1.796 ( -0.896 0.194 0.169) 0.932 1.927 ( 0.432 1.416 1.758) 2.299 1.978 ( 5.290 0.410 -3.357) 6.279 2.011 ( 2.329 -1.629 0.715) 2.931 2.175 ( 2.176 0.098 -0.787) 2.316 2.961 ( -11.674 -0.566 0.863) 11.719 5.709 ( 1.857 -0.977 7.339) 7.633 5.887 ( 8.955 1.033 -3.912) 9.827 6.183 ( -5.439 1.536 1.029) 5.744 6.281 ( -1.044 -0.953 -7.441) 7.574 6.740 ( -0.334 -3.917 -3.417) 5.209 6.993 ( -1.672 8.259 -2.849) 8.895 7.700 ( -0.555 0.747 2.959) 3.102 7.845 ( -3.946 -3.184 2.837) 5.810 9.770 ( 1.852 -1.309 2.081) 3.078 9.893 ( 0.087 -0.746 -2.616) 2.721 10.007 ( -1.724 0.154 0.235) 1.747 10.174 ( -2.874 2.206 0.044) 3.624 ======================= Grid point 210 (67/105) ======================= q-point: ( 0.38 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( 0.791 1.414 3.075) 3.476 0.779 ( -3.647 -1.288 -2.445) 4.576 0.840 ( -0.670 3.013 -2.996) 4.301 0.896 ( -3.595 -0.982 -4.871) 6.133 1.078 ( 4.218 -0.517 5.363) 6.842 1.202 ( 0.407 -0.862 1.718) 1.965 1.261 ( -2.824 -2.723 2.886) 4.870 1.345 ( -0.303 4.570 -2.933) 5.438 1.462 ( 1.380 0.942 -4.266) 4.582 1.527 ( -0.859 -1.230 0.186) 1.512 1.622 ( 0.256 -0.875 -7.123) 7.181 1.733 ( -2.203 0.970 -0.025) 2.407 1.844 ( 3.637 -1.019 2.818) 4.712 1.919 ( -0.218 0.772 1.883) 2.047 2.062 ( 2.455 -0.834 1.139) 2.832 2.096 ( 4.434 0.536 2.429) 5.084 2.237 ( 6.755 0.433 -2.717) 7.294 2.714 ( -14.336 -0.923 0.256) 14.368 5.769 ( 3.094 -1.940 5.965) 6.994 5.957 ( -1.974 2.184 3.178) 4.332 6.136 ( 3.877 1.830 -6.611) 7.879 6.262 ( -2.307 -1.533 -7.645) 8.131 6.773 ( -0.383 -4.991 -3.353) 6.025 6.894 ( -1.047 7.552 -3.167) 8.256 7.697 ( 1.208 1.012 3.157) 3.529 7.788 ( -4.451 -2.433 2.971) 5.878 9.821 ( 1.965 -1.420 1.824) 3.034 9.894 ( -0.565 0.156 -1.109) 1.255 9.989 ( -0.137 -1.126 -0.634) 1.299 10.096 ( -2.869 2.530 -0.163) 3.829 ======================= Grid point 211 (68/105) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( -2.034 -2.296 -0.380) 3.091 0.732 ( 2.034 2.296 -0.380) 3.091 0.843 ( -2.237 -1.761 -5.127) 5.865 0.843 ( 2.237 1.761 -5.127) 5.865 1.160 ( -3.342 -0.840 4.677) 5.809 1.160 ( 3.342 0.840 4.677) 5.809 1.286 ( 0.703 -4.716 -1.276) 4.936 1.286 ( -0.703 4.716 -1.276) 4.936 1.495 ( -2.217 -1.347 -2.527) 3.622 1.495 ( 2.217 1.347 -2.527) 3.622 1.672 ( -1.025 -1.374 -3.113) 3.554 1.672 ( 1.025 1.374 -3.113) 3.554 1.899 ( -0.849 -0.805 2.190) 2.483 1.899 ( 0.849 0.805 2.190) 2.483 2.107 ( -0.776 0.217 2.347) 2.481 2.107 ( 0.776 -0.217 2.347) 2.481 2.446 ( -14.010 -1.061 -0.971) 14.084 2.446 ( 14.010 1.061 -0.971) 14.084 5.861 ( 1.996 -1.664 4.943) 5.584 5.861 ( -1.996 1.664 4.943) 5.584 6.213 ( -4.459 -1.906 -7.857) 9.233 6.213 ( 4.459 1.906 -7.857) 9.233 6.820 ( -0.232 -6.516 -3.328) 7.320 6.820 ( 0.232 6.516 -3.328) 7.320 7.729 ( -3.327 -1.592 3.130) 4.838 7.729 ( 3.327 1.592 3.130) 4.838 9.866 ( 1.504 -1.102 0.784) 2.022 9.866 ( -1.504 1.102 0.784) 2.022 10.025 ( 1.488 -2.318 -0.831) 2.877 10.025 ( -1.488 2.318 -0.831) 2.877 ======================= Grid point 217 (69/105) ======================= q-point: ( 0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( -0.283 0.000 3.899) 3.909 0.825 ( -3.895 0.000 -2.383) 4.566 0.909 ( 1.372 -0.000 1.113) 1.766 0.975 ( 4.422 -0.000 10.831) 11.699 0.990 ( -6.320 0.000 -1.897) 6.598 1.207 ( -1.338 0.000 -1.831) 2.267 1.248 ( -2.303 0.000 1.233) 2.612 1.396 ( 1.086 -0.000 -2.183) 2.438 1.471 ( 3.336 -0.000 -0.126) 3.338 1.484 ( 1.649 -0.000 -4.527) 4.818 1.657 ( -5.440 0.000 -4.991) 7.383 1.697 ( 6.314 -0.000 3.281) 7.116 1.798 ( -1.501 0.000 -0.141) 1.508 1.946 ( -0.314 0.000 1.302) 1.339 1.983 ( 5.746 -0.000 -3.675) 6.821 1.990 ( 3.155 -0.000 1.632) 3.552 2.176 ( 2.226 -0.000 -0.982) 2.433 2.955 ( -11.710 0.000 0.875) 11.742 5.700 ( 1.580 -0.000 7.624) 7.786 5.897 ( 9.276 -0.000 -4.343) 10.242 6.199 ( -5.386 0.000 1.367) 5.557 6.270 ( -1.159 0.000 -7.703) 7.790 6.703 ( -0.211 0.000 -3.687) 3.693 7.077 ( -2.834 0.000 -3.540) 4.535 7.707 ( -0.665 0.000 2.837) 2.914 7.810 ( -3.351 0.000 3.472) 4.826 9.758 ( 1.970 -0.000 1.935) 2.762 9.886 ( 0.340 -0.000 -2.648) 2.670 10.008 ( -2.035 0.000 0.417) 2.078 10.194 ( -3.071 0.000 0.074) 3.071 ======================= Grid point 218 (70/105) ======================= q-point: ( 0.25 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( -0.631 0.813 0.719) 1.256 0.753 ( -2.445 -1.212 -1.634) 3.181 0.875 ( -4.669 -0.011 -4.248) 6.312 0.904 ( -0.993 1.861 -2.487) 3.261 1.070 ( 4.911 -0.383 9.570) 10.763 1.185 ( -0.478 -0.698 -1.165) 1.440 1.216 ( -2.620 -1.653 2.902) 4.245 1.412 ( 1.420 2.565 -1.397) 3.248 1.488 ( -1.497 1.114 -2.475) 3.099 1.504 ( -0.163 -0.812 -2.767) 2.888 1.589 ( -0.813 -1.967 -7.576) 7.869 1.755 ( -2.039 1.113 -0.396) 2.356 1.824 ( 4.762 -1.002 4.122) 6.378 1.936 ( -0.338 0.706 1.568) 1.752 2.051 ( 2.849 -0.367 2.286) 3.672 2.105 ( 4.545 0.348 1.655) 4.849 2.243 ( 7.281 0.210 -3.050) 7.897 2.701 ( -14.485 -0.383 0.155) 14.491 5.744 ( 2.793 -0.757 6.267) 6.903 5.987 ( -1.428 0.974 2.906) 3.381 6.161 ( 3.610 0.780 -6.611) 7.573 6.239 ( -2.641 -0.794 -7.749) 8.225 6.705 ( -0.599 -2.093 -3.500) 4.122 7.005 ( -2.422 3.712 -3.898) 5.903 7.709 ( 1.240 0.343 3.064) 3.323 7.749 ( -3.736 -1.462 3.537) 5.348 9.803 ( 2.340 -0.510 1.863) 3.034 9.897 ( 0.722 0.135 -2.210) 2.329 9.973 ( -1.592 -0.528 0.371) 1.718 10.128 ( -3.213 0.952 -0.028) 3.351 ======================= Grid point 219 (71/105) ======================= q-point: ( 0.38 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( -2.747 -2.120 -1.368) 3.730 0.764 ( 0.883 1.067 -0.355) 1.429 0.818 ( -1.323 -0.902 -4.658) 4.926 0.881 ( 1.203 2.085 -5.102) 5.641 1.146 ( 0.161 -0.059 7.154) 7.156 1.181 ( 1.039 0.239 5.706) 5.805 1.206 ( 0.355 -3.392 -3.798) 5.105 1.359 ( -3.447 2.874 -1.198) 4.645 1.471 ( -0.248 -0.701 -1.725) 1.878 1.510 ( 1.247 0.186 -4.294) 4.475 1.631 ( 1.482 -2.252 -3.302) 4.263 1.698 ( -2.259 1.003 -3.232) 4.069 1.885 ( 0.766 -0.494 3.696) 3.807 1.921 ( -0.167 1.162 1.331) 1.775 2.099 ( 1.567 -0.277 3.322) 3.683 2.119 ( -1.017 0.634 1.313) 1.778 2.429 ( -13.812 -0.747 -1.127) 13.878 2.464 ( 14.172 0.766 -0.815) 14.216 5.822 ( 4.076 -1.639 5.168) 6.783 5.904 ( -4.100 2.053 4.834) 6.663 6.179 ( -4.715 -1.638 -7.803) 9.263 6.242 ( 4.203 1.193 -8.075) 9.181 6.718 ( -0.940 -4.288 -2.896) 5.259 6.932 ( -0.833 5.145 -3.867) 6.489 7.698 ( -2.855 -1.635 3.491) 4.797 7.751 ( 3.620 0.803 2.903) 4.709 9.852 ( 2.202 -0.509 1.333) 2.624 9.892 ( -0.611 1.746 0.024) 1.850 9.978 ( 0.772 -2.684 -0.510) 2.839 10.061 ( -2.482 1.432 -0.932) 3.013 ======================= Grid point 220 (72/105) ======================= q-point: (-0.50 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( -0.616 -2.707 2.388) 3.661 0.771 ( 0.669 -1.519 -1.787) 2.439 0.827 ( 1.770 1.075 -3.989) 4.494 0.919 ( 3.752 1.389 -5.003) 6.406 1.090 ( -3.440 0.860 4.450) 5.690 1.216 ( -0.592 0.226 1.743) 1.855 1.260 ( 1.526 -3.629 -4.904) 6.289 1.288 ( -1.188 -0.425 5.215) 5.366 1.466 ( 0.383 1.299 -4.766) 4.955 1.543 ( 1.039 0.480 -0.258) 1.173 1.611 ( -2.602 -1.504 -4.644) 5.532 1.720 ( 2.967 -0.761 -3.000) 4.287 1.862 ( -2.437 1.001 3.355) 4.266 1.914 ( -0.196 0.194 1.958) 1.977 2.079 ( -3.166 0.700 0.937) 3.375 2.090 ( -3.123 0.120 2.262) 3.858 2.229 ( -5.959 -0.368 -2.263) 6.384 2.731 ( 14.126 0.927 0.405) 14.162 5.809 ( -3.454 2.279 5.552) 6.925 5.916 ( 2.262 -2.170 3.558) 4.742 6.100 ( -3.934 -2.025 -6.463) 7.832 6.288 ( 1.880 1.298 -7.744) 8.074 6.748 ( -1.115 -6.686 -1.753) 7.001 6.884 ( 0.805 5.507 -3.926) 6.811 7.674 ( -1.089 -1.449 3.307) 3.771 7.825 ( 4.982 1.580 2.558) 5.819 9.853 ( -1.461 2.143 1.652) 3.075 9.893 ( 1.736 0.016 0.159) 1.744 10.006 ( -0.907 0.247 -1.116) 1.459 10.045 ( 2.040 -2.574 -0.859) 3.395 ======================= Grid point 221 (73/105) ======================= q-point: (-0.38 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( 1.098 -1.571 7.133) 7.386 0.825 ( 1.408 -3.879 0.411) 4.148 0.858 ( 2.682 1.309 -3.133) 4.327 0.967 ( 1.253 1.165 -1.150) 2.061 1.018 ( -2.338 1.129 2.377) 3.520 1.162 ( -3.096 -1.482 -0.349) 3.450 1.311 ( 1.133 -1.706 2.157) 2.974 1.318 ( 0.888 -2.970 -3.499) 4.675 1.463 ( 1.199 3.359 -3.000) 4.660 1.502 ( -3.437 -0.405 -3.406) 4.856 1.638 ( 1.830 -2.260 -2.503) 3.837 1.767 ( 0.235 2.251 0.560) 2.332 1.796 ( -1.063 0.607 1.506) 1.941 1.908 ( -0.634 -0.616 2.100) 2.279 1.972 ( -4.823 -0.149 -2.060) 5.247 2.041 ( -1.590 1.692 -0.753) 2.441 2.174 ( -2.036 0.016 -0.336) 2.063 2.973 ( 11.582 0.797 0.850) 11.640 5.733 ( -2.586 1.587 6.546) 7.215 5.863 ( -8.143 -1.618 -2.808) 8.764 6.150 ( 5.714 -2.039 0.886) 6.131 6.299 ( 0.593 1.000 -7.493) 7.583 6.788 ( -0.954 -5.252 -0.233) 5.343 6.867 ( 1.182 1.497 -4.469) 4.859 7.681 ( 0.415 -1.320 3.038) 3.338 7.901 ( 4.635 2.648 2.161) 5.759 9.803 ( -1.594 2.210 2.328) 3.584 9.911 ( 0.650 1.161 -1.992) 2.396 10.003 ( 0.889 -0.242 -0.475) 1.037 10.120 ( 2.387 -3.594 -0.174) 4.318 ======================= Grid point 222 (74/105) ======================= q-point: (-0.25 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( 2.100 -0.258 8.430) 8.692 0.843 ( -1.545 -0.825 5.474) 5.747 0.897 ( 0.451 0.733 -0.575) 1.035 0.904 ( -3.379 -0.028 8.162) 8.834 1.050 ( 3.140 -3.847 -4.362) 6.609 1.161 ( 0.620 -1.843 -2.588) 3.237 1.329 ( -0.901 -1.374 1.202) 2.036 1.353 ( 0.510 -1.965 -5.728) 6.078 1.437 ( -0.085 5.623 2.589) 6.191 1.451 ( -2.151 -1.031 -6.279) 6.717 1.650 ( -1.462 1.792 2.955) 3.753 1.750 ( 1.989 -1.015 -4.440) 4.970 1.813 ( 0.770 0.327 0.644) 1.056 1.897 ( -1.149 -0.745 2.112) 2.517 1.924 ( -0.502 0.705 -4.966) 5.041 1.998 ( -1.002 2.088 -1.222) 2.618 2.130 ( -2.357 -0.047 -0.007) 2.358 3.144 ( 6.616 0.750 0.997) 6.733 5.679 ( -2.957 -0.062 3.930) 4.919 5.719 ( -5.555 0.196 1.314) 5.712 6.270 ( 3.520 -0.985 -0.771) 3.735 6.305 ( 1.565 0.236 -4.395) 4.671 6.784 ( 0.079 3.538 -1.770) 3.957 6.922 ( 0.161 -9.924 -2.499) 10.235 7.706 ( 0.760 -1.239 2.771) 3.129 7.945 ( 2.704 3.826 1.892) 5.053 9.757 ( -1.016 2.014 2.326) 3.240 9.905 ( 0.157 1.510 -2.980) 3.344 10.032 ( 1.162 -0.791 0.200) 1.420 10.193 ( 1.697 -3.536 -0.334) 3.937 ======================= Grid point 223 (75/105) ======================= q-point: (-0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( 0.000 1.215 7.621) 7.717 0.819 ( 0.000 0.222 5.628) 5.632 0.861 ( -0.000 -1.513 13.182) 13.269 0.912 ( 0.000 0.179 -3.060) 3.066 1.142 ( -0.000 -6.277 -2.185) 6.646 1.182 ( -0.000 -0.744 -1.837) 1.982 1.321 ( -0.000 -0.919 2.826) 2.972 1.372 ( -0.000 -1.041 -9.041) 9.101 1.376 ( 0.000 6.213 6.304) 8.852 1.438 ( -0.000 -0.697 -6.198) 6.237 1.611 ( 0.000 2.508 0.423) 2.544 1.800 ( -0.000 -2.750 -5.211) 5.892 1.818 ( 0.000 0.095 -0.411) 0.422 1.882 ( 0.000 0.119 4.396) 4.397 1.911 ( 0.000 1.434 -7.603) 7.737 1.971 ( 0.000 1.758 -0.585) 1.852 2.104 ( -0.000 -0.193 0.464) 0.502 3.203 ( 0.000 0.635 1.100) 1.270 5.629 ( -0.000 -0.492 -2.046) 2.104 5.679 ( 0.000 0.727 8.797) 8.827 6.289 ( 0.000 0.076 -7.213) 7.213 6.343 ( -0.000 -0.445 2.125) 2.172 6.747 ( 0.000 4.200 -2.956) 5.136 7.025 ( -0.000 -11.104 -1.854) 11.257 7.725 ( -0.000 -1.057 2.526) 2.738 7.933 ( 0.000 4.348 2.165) 4.857 9.731 ( 0.000 1.518 2.124) 2.610 9.894 ( 0.000 1.168 -2.932) 3.156 10.051 ( -0.000 -0.707 0.285) 0.762 10.240 ( -0.000 -2.763 -0.754) 2.864 ======================= Grid point 226 (76/105) ======================= q-point: ( 0.25 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( -3.220 0.000 -1.914) 3.746 0.772 ( 0.339 -0.000 -0.742) 0.816 0.810 ( -0.765 0.000 -4.370) 4.437 0.903 ( 0.616 -0.000 -4.959) 4.997 1.148 ( 1.736 -0.000 8.625) 8.798 1.166 ( -2.390 0.000 5.207) 5.729 1.187 ( 3.105 -0.000 -3.343) 4.563 1.384 ( -6.621 0.000 -1.926) 6.896 1.466 ( 1.499 -0.000 -2.886) 3.252 1.512 ( 1.366 -0.000 -2.606) 2.943 1.606 ( 1.978 -0.000 -4.729) 5.126 1.708 ( -2.941 0.000 -3.246) 4.380 1.881 ( 1.211 -0.000 4.606) 4.763 1.933 ( -0.267 0.000 1.085) 1.117 2.097 ( 1.679 -0.000 3.708) 4.070 2.126 ( -0.893 0.000 0.886) 1.258 2.422 ( -13.736 0.000 -1.193) 13.787 2.471 ( 14.237 -0.000 -0.750) 14.257 5.806 ( 4.038 -0.000 5.265) 6.636 5.925 ( -4.049 0.000 4.912) 6.366 6.163 ( -4.857 0.000 -7.921) 9.291 6.253 ( 4.112 -0.000 -8.180) 9.156 6.678 ( -1.225 0.000 -2.726) 2.989 6.982 ( -1.340 0.000 -4.167) 4.377 7.681 ( -2.573 0.000 3.722) 4.525 7.758 ( 3.711 -0.000 2.828) 4.665 9.847 ( 2.467 -0.000 1.553) 2.915 9.923 ( 1.641 -0.000 -1.761) 2.407 9.938 ( -1.564 0.000 1.087) 1.904 10.074 ( -2.711 0.000 -0.952) 2.874 ======================= Grid point 227 (77/105) ======================= q-point: (-0.62 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( -0.685 -1.588 -0.135) 1.735 0.754 ( -0.603 -0.369 -0.977) 1.206 0.842 ( 2.468 0.447 -3.848) 4.593 0.940 ( 3.534 0.788 -5.112) 6.265 1.110 ( -2.717 1.197 4.938) 5.762 1.174 ( -0.069 -2.555 0.976) 2.736 1.252 ( -3.665 0.236 -5.528) 6.637 1.269 ( 1.401 -0.474 6.282) 6.454 1.478 ( 0.408 -0.350 -7.404) 7.423 1.555 ( 2.403 1.180 1.250) 2.955 1.591 ( -4.045 -0.723 -1.459) 4.361 1.704 ( 2.821 -0.803 -6.468) 7.101 1.877 ( -1.176 0.462 4.229) 4.414 1.921 ( -0.847 0.319 1.878) 2.085 2.081 ( -4.637 -0.047 3.765) 5.974 2.101 ( -1.260 0.523 -0.746) 1.555 2.224 ( -5.373 -0.144 -1.956) 5.720 2.744 ( 13.975 0.387 0.512) 13.990 5.844 ( -3.470 1.418 5.480) 6.639 5.884 ( 1.901 -1.225 3.662) 4.304 6.070 ( -3.737 -0.973 -6.463) 7.529 6.305 ( 1.626 0.507 -7.812) 7.996 6.659 ( -1.905 -2.671 -1.383) 3.561 6.963 ( 0.553 2.564 -3.873) 4.677 7.651 ( -0.957 -0.800 3.469) 3.687 7.844 ( 5.190 0.493 2.376) 5.729 9.894 ( 1.810 0.327 1.106) 2.146 9.895 ( -0.790 1.964 1.666) 2.694 9.973 ( 1.405 -2.609 -0.472) 3.001 10.033 ( -1.162 0.242 -2.505) 2.772 ======================= Grid point 228 (78/105) ======================= q-point: (-0.50 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( 1.526 -2.559 4.345) 5.268 0.773 ( 1.591 -1.538 0.099) 2.215 0.879 ( 2.007 0.891 -3.486) 4.120 0.995 ( 1.341 1.853 -1.534) 2.754 1.044 ( -2.652 1.561 2.598) 4.027 1.117 ( -5.222 -3.210 1.851) 6.403 1.247 ( 1.362 -3.376 -4.576) 5.848 1.315 ( 1.978 1.281 1.126) 2.612 1.488 ( -4.664 -0.714 -5.633) 7.348 1.505 ( 1.386 -0.477 -4.401) 4.638 1.604 ( 1.895 -0.030 0.978) 2.133 1.776 ( 3.401 -0.542 -3.697) 5.052 1.831 ( -2.296 2.191 3.896) 5.025 1.902 ( -0.777 -0.071 2.766) 2.874 1.971 ( -4.644 -0.014 -0.309) 4.655 2.069 ( -1.234 1.239 -1.941) 2.613 2.175 ( -1.862 0.074 0.075) 1.865 2.986 ( 11.484 0.565 0.858) 11.530 5.763 ( -3.440 1.706 5.609) 6.798 5.832 ( -7.228 -1.701 -1.601) 7.596 6.115 ( 5.861 -1.568 0.759) 6.115 6.315 ( 0.163 0.654 -7.594) 7.624 6.656 ( -2.504 -6.005 0.102) 6.507 6.953 ( 1.549 4.600 -3.695) 6.100 7.656 ( 0.303 -1.303 3.050) 3.330 7.936 ( 4.901 1.195 1.875) 5.382 9.846 ( -1.452 2.445 2.547) 3.818 9.931 ( 1.677 0.869 -0.228) 1.902 9.998 ( 0.170 -0.367 -1.454) 1.510 10.054 ( 1.621 -3.293 -1.207) 3.864 ======================= Grid point 229 (79/105) ======================= q-point: (-0.38 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 3.016 -1.877 9.489) 10.132 0.821 ( 0.907 -1.424 2.687) 3.173 0.903 ( -0.400 0.210 0.052) 0.455 0.912 ( -4.442 0.577 5.963) 7.458 0.998 ( -1.286 -1.338 -2.963) 3.496 1.130 ( 1.842 -1.611 -2.878) 3.778 1.306 ( 1.396 -2.873 -6.488) 7.231 1.324 ( 0.306 0.956 -1.425) 1.743 1.417 ( -3.520 -1.917 -5.899) 7.132 1.531 ( 1.505 3.228 -0.469) 3.593 1.637 ( 0.454 -2.298 1.134) 2.603 1.766 ( -1.364 2.794 2.042) 3.719 1.821 ( 0.981 0.362 -0.683) 1.249 1.891 ( -0.548 -0.049 3.373) 3.418 1.935 ( 0.763 0.412 -4.571) 4.652 2.033 ( -0.931 1.760 -2.598) 3.273 2.130 ( -2.565 0.071 0.106) 2.569 3.159 ( 6.704 0.741 0.864) 6.800 5.675 ( -5.070 -0.263 -0.841) 5.146 5.726 ( -3.191 0.426 6.196) 6.982 6.249 ( 5.289 -1.309 1.715) 5.712 6.310 ( 0.214 0.277 -6.953) 6.962 6.678 ( -2.317 -9.747 1.370) 10.111 6.931 ( 1.047 5.863 -4.007) 7.178 7.679 ( 0.606 -1.605 2.764) 3.253 7.999 ( 2.956 2.100 1.437) 3.900 9.800 ( -0.927 2.553 2.706) 3.834 9.937 ( 0.504 1.966 -2.462) 3.190 10.015 ( 0.793 -0.984 -0.341) 1.309 10.119 ( 1.285 -4.338 -0.522) 4.555 ======================= Grid point 230 (80/105) ======================= q-point: (-0.25 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( 0.000 1.744 8.392) 8.572 0.824 ( -0.000 -2.700 13.476) 13.744 0.825 ( 0.000 0.433 6.053) 6.068 0.916 ( 0.000 0.264 -3.062) 3.073 1.028 ( -0.000 -5.715 -5.473) 7.913 1.164 ( -0.000 -1.108 -2.465) 2.703 1.312 ( 0.000 0.470 -1.345) 1.424 1.347 ( -0.000 -1.602 -9.648) 9.780 1.400 ( -0.000 -2.708 -2.892) 3.962 1.499 ( 0.000 5.993 2.134) 6.361 1.651 ( 0.000 0.409 2.822) 2.852 1.749 ( -0.000 -1.308 -2.296) 2.643 1.824 ( 0.000 0.389 -0.594) 0.710 1.885 ( 0.000 0.168 4.370) 4.373 1.942 ( 0.000 1.725 -6.856) 7.069 2.007 ( 0.000 2.006 -2.468) 3.181 2.099 ( -0.000 -0.272 0.476) 0.548 3.217 ( 0.000 0.876 0.856) 1.225 5.620 ( -0.000 -0.479 -2.092) 2.146 5.693 ( 0.000 0.819 8.784) 8.822 6.291 ( 0.000 0.186 -5.635) 5.638 6.332 ( -0.000 -0.715 0.534) 0.892 6.751 ( -0.000 -10.128 1.955) 10.315 6.893 ( 0.000 3.661 -4.716) 5.970 7.701 ( -0.000 -1.579 2.694) 3.122 8.004 ( 0.000 3.153 1.342) 3.427 9.768 ( 0.000 2.436 2.569) 3.540 9.923 ( 0.000 1.986 -3.116) 3.695 10.034 ( -0.000 -1.125 0.114) 1.131 10.173 ( -0.000 -4.380 -0.510) 4.410 ======================= Grid point 235 (81/105) ======================= q-point: (-0.62 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.637 ( 1.422 -0.000 1.332) 1.948 0.761 ( 1.588 -0.000 1.434) 2.140 0.888 ( 1.856 -0.000 -3.711) 4.149 1.022 ( 3.806 -0.000 -3.722) 5.324 1.063 ( -2.339 0.000 3.169) 3.938 1.074 ( -8.393 0.000 4.977) 9.757 1.211 ( 1.578 -0.000 -4.713) 4.970 1.337 ( 2.679 -0.000 1.172) 2.924 1.478 ( 0.111 -0.000 -9.388) 9.389 1.484 ( -5.180 0.000 -3.654) 6.339 1.618 ( 2.514 -0.000 3.587) 4.380 1.768 ( 3.781 -0.000 -5.699) 6.839 1.853 ( -1.618 0.000 3.980) 4.296 1.902 ( -0.907 0.000 3.088) 3.219 1.971 ( -4.683 0.000 0.477) 4.708 2.081 ( -1.155 0.000 -2.309) 2.582 2.176 ( -1.781 0.000 0.232) 1.796 2.992 ( 11.441 -0.000 0.869) 11.474 5.786 ( -3.218 0.000 6.921) 7.633 5.809 ( -7.432 0.000 -2.806) 7.944 6.100 ( 5.834 -0.000 0.648) 5.870 6.321 ( 0.011 -0.000 -7.590) 7.590 6.600 ( -2.998 0.000 0.251) 3.009 6.998 ( 1.705 -0.000 -3.460) 3.857 7.642 ( 0.248 -0.000 3.052) 3.062 7.946 ( 4.951 -0.000 1.800) 5.268 9.875 ( -1.657 0.000 2.907) 3.346 9.938 ( 2.101 -0.000 0.888) 2.281 9.992 ( 1.577 -0.000 -0.258) 1.598 10.021 ( -0.133 0.000 -3.885) 3.887 ======================= Grid point 237 (82/105) ======================= q-point: (-0.50 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( 2.461 -2.134 3.725) 4.948 0.807 ( 2.604 -0.152 3.151) 4.091 0.910 ( -2.200 0.471 1.652) 2.792 0.916 ( -4.200 -0.142 3.867) 5.711 0.996 ( -2.836 0.460 1.849) 3.416 1.108 ( 2.995 -0.690 -3.683) 4.797 1.259 ( 2.182 -1.746 -6.326) 6.916 1.347 ( -1.045 0.565 -5.693) 5.815 1.410 ( -1.807 1.823 -1.958) 3.228 1.503 ( 0.568 -4.124 -6.652) 7.847 1.646 ( 1.175 1.698 3.943) 4.451 1.811 ( -0.814 1.387 2.044) 2.601 1.823 ( 0.228 0.028 0.266) 0.351 1.891 ( -0.310 0.025 3.906) 3.918 1.938 ( 1.384 -0.016 -4.047) 4.277 2.057 ( -0.912 0.719 -3.226) 3.428 2.131 ( -2.735 0.053 0.152) 2.740 3.169 ( 6.762 0.306 0.833) 6.820 5.671 ( -5.827 -0.139 -2.737) 6.440 5.732 ( -2.271 0.215 8.154) 8.467 6.228 ( 6.200 -0.761 2.246) 6.638 6.315 ( -0.339 0.171 -7.569) 7.579 6.550 ( -3.575 -3.744 1.446) 5.375 7.017 ( 1.365 2.818 -3.220) 4.491 7.655 ( 0.485 -0.879 2.652) 2.835 8.022 ( 2.996 0.589 1.322) 3.327 9.841 ( -0.975 1.580 3.023) 3.548 9.968 ( 1.157 0.930 0.089) 1.487 10.005 ( 0.448 0.581 -1.847) 1.988 10.047 ( 0.803 -3.423 -1.776) 3.939 ======================= Grid point 238 (83/105) ======================= q-point: (-0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( -0.000 -4.438 6.289) 7.697 0.821 ( 0.000 0.992 10.834) 10.879 0.835 ( 0.000 0.671 5.062) 5.106 0.921 ( 0.000 0.216 -2.987) 2.994 0.965 ( -0.000 -1.201 -1.624) 2.020 1.146 ( -0.000 -0.831 -3.206) 3.312 1.317 ( -0.000 -1.836 -5.116) 5.435 1.320 ( -0.000 -1.257 -10.459) 10.535 1.371 ( 0.000 1.965 -1.339) 2.378 1.549 ( -0.000 -3.013 -3.536) 4.645 1.637 ( 0.000 1.797 4.059) 4.439 1.777 ( 0.000 2.671 2.950) 3.980 1.826 ( -0.000 -0.235 0.074) 0.247 1.888 ( 0.000 0.119 4.345) 4.347 1.966 ( 0.000 0.796 -6.568) 6.616 2.038 ( 0.000 1.319 -3.447) 3.691 2.095 ( -0.000 -0.192 0.488) 0.525 3.231 ( 0.000 0.613 0.753) 0.971 5.613 ( -0.000 -0.279 -2.338) 2.354 5.706 ( 0.000 0.525 8.966) 8.982 6.295 ( 0.000 0.318 -2.535) 2.555 6.319 ( -0.000 -0.698 -2.576) 2.669 6.561 ( -0.000 -8.279 1.943) 8.504 6.994 ( 0.000 5.153 -3.437) 6.194 7.671 ( -0.000 -1.514 2.568) 2.981 8.043 ( 0.000 1.285 1.137) 1.716 9.813 ( 0.000 2.352 2.926) 3.754 9.962 ( 0.000 2.190 -2.048) 2.999 10.014 ( -0.000 -0.944 -0.615) 1.127 10.092 ( -0.000 -4.346 -0.933) 4.445 ======================= Grid point 246 (84/105) ======================= q-point: ( 0.50 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( 0.000 0.000 1.641) 1.641 0.828 ( 0.000 0.000 11.745) 11.745 0.843 ( 0.000 0.000 4.819) 4.819 0.923 ( 0.000 0.000 -2.889) 2.889 0.960 ( 0.000 0.000 1.330) 1.330 1.138 ( 0.000 0.000 -3.552) 3.552 1.289 ( 0.000 0.000 -5.648) 5.648 1.308 ( 0.000 0.000 -10.888) 10.888 1.427 ( 0.000 0.000 3.896) 3.896 1.477 ( -0.000 -0.000 -9.915) 9.915 1.667 ( 0.000 0.000 4.215) 4.215 1.812 ( -0.000 -0.000 3.883) 3.883 1.815 ( 0.000 0.000 0.297) 0.297 1.889 ( 0.000 0.000 4.335) 4.335 1.972 ( 0.000 0.000 -6.596) 6.596 2.051 ( 0.000 0.000 -3.731) 3.731 2.093 ( 0.000 0.000 0.493) 0.493 3.237 ( 0.000 0.000 0.752) 0.752 5.611 ( 0.000 0.000 -2.438) 2.438 5.711 ( 0.000 0.000 9.040) 9.040 6.300 ( 0.000 0.000 2.555) 2.555 6.311 ( 0.000 0.000 -7.669) 7.669 6.484 ( 0.000 0.000 1.911) 1.911 7.045 ( 0.000 0.000 -2.989) 2.989 7.656 ( 0.000 0.000 2.461) 2.461 8.054 ( 0.000 0.000 1.106) 1.106 9.839 ( 0.000 0.000 3.128) 3.128 9.984 ( 0.000 0.000 0.746) 0.746 10.025 ( 0.000 0.000 0.239) 0.239 10.026 ( -0.000 -0.000 -4.686) 4.686 ======================= Grid point 276 (85/105) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( 0.000 0.000 0.000) 0.000 0.878 ( 0.000 0.000 0.000) 0.000 0.928 ( 0.000 0.000 0.000) 0.000 1.022 ( 0.000 0.000 0.000) 0.000 1.167 ( 0.000 0.000 0.000) 0.000 1.248 ( 0.000 0.000 0.000) 0.000 1.263 ( 0.000 0.000 0.000) 0.000 1.335 ( 0.000 0.000 -0.000) 0.000 1.354 ( 0.000 0.000 0.000) 0.000 1.380 ( 0.000 0.000 -0.000) 0.000 1.673 ( 0.000 0.000 0.000) 0.000 1.717 ( 0.000 0.000 -0.000) 0.000 1.742 ( 0.000 0.000 0.000) 0.000 1.831 ( 0.000 0.000 0.000) 0.000 1.927 ( 0.000 0.000 0.000) 0.000 1.966 ( 0.000 0.000 0.000) 0.000 2.110 ( 0.000 0.000 0.000) 0.000 3.210 ( 0.000 0.000 0.000) 0.000 5.609 ( 0.000 0.000 0.000) 0.000 5.794 ( 0.000 0.000 0.000) 0.000 6.182 ( 0.000 0.000 -0.000) 0.000 6.375 ( 0.000 0.000 0.000) 0.000 6.668 ( 0.000 0.000 0.000) 0.000 7.113 ( 0.000 0.000 0.000) 0.000 7.758 ( 0.000 0.000 0.000) 0.000 7.916 ( 0.000 0.000 0.000) 0.000 9.743 ( 0.000 0.000 0.000) 0.000 9.848 ( 0.000 0.000 0.000) 0.000 10.061 ( 0.000 0.000 0.000) 0.000 10.255 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 278 (86/105) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( -0.977 -0.471 0.000) 1.084 0.858 ( -2.153 -0.183 0.000) 2.161 0.943 ( 0.156 -0.508 0.000) 0.532 1.033 ( 1.122 1.012 0.000) 1.510 1.100 ( -5.141 1.963 0.000) 5.503 1.245 ( -0.138 0.879 -0.000) 0.890 1.265 ( 2.159 0.953 0.000) 2.360 1.294 ( 1.361 4.750 -0.000) 4.942 1.401 ( -1.094 -5.566 0.000) 5.673 1.402 ( 1.561 0.194 -0.000) 1.573 1.694 ( -3.982 0.468 0.000) 4.010 1.730 ( 5.289 -1.115 0.000) 5.406 1.749 ( 2.532 -0.992 -0.000) 2.719 1.825 ( -0.866 -0.335 0.000) 0.929 1.949 ( 1.380 1.179 0.000) 1.815 1.972 ( 1.095 -0.973 0.000) 1.465 2.130 ( 1.831 0.030 0.000) 1.831 3.146 ( -6.617 -0.253 0.000) 6.622 5.679 ( 6.912 0.470 0.000) 6.928 5.796 ( 0.175 -0.544 0.000) 0.572 6.182 ( -0.169 -0.181 -0.000) 0.247 6.327 ( -4.600 0.463 0.000) 4.624 6.678 ( -0.185 -2.561 0.000) 2.568 7.066 ( -1.832 5.647 0.000) 5.937 7.748 ( -0.732 0.391 0.000) 0.830 7.908 ( -2.012 -2.182 0.000) 2.968 9.760 ( 1.199 -1.034 0.000) 1.583 9.849 ( -0.058 -0.303 0.000) 0.308 10.045 ( -1.371 0.317 0.000) 1.408 10.233 ( -1.651 1.298 0.000) 2.100 ======================= Grid point 280 (87/105) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( -1.423 -0.305 0.000) 1.456 0.806 ( -3.512 -0.829 0.000) 3.608 0.910 ( -3.907 -0.752 0.000) 3.979 0.935 ( -5.670 5.232 -0.000) 7.715 1.084 ( 2.070 -0.519 0.000) 2.134 1.258 ( 2.498 2.801 -0.000) 3.753 1.300 ( 1.932 1.419 0.000) 2.397 1.306 ( 2.456 1.655 -0.000) 2.962 1.404 ( -2.850 -4.052 0.000) 4.954 1.433 ( 2.456 -0.457 -0.000) 2.498 1.598 ( -5.337 0.048 0.000) 5.337 1.790 ( -1.189 0.465 0.000) 1.276 1.825 ( 2.482 -1.065 -0.000) 2.701 1.893 ( 9.706 -0.817 0.000) 9.740 1.951 ( 1.352 1.261 0.000) 1.849 2.025 ( 2.898 -0.866 0.000) 3.025 2.165 ( 1.374 -0.088 0.000) 1.377 2.970 ( -11.913 -0.553 0.000) 11.926 5.797 ( 2.658 0.269 0.000) 2.672 5.853 ( 7.722 -0.358 0.000) 7.730 6.170 ( -2.296 0.268 -0.000) 2.312 6.212 ( -5.305 0.421 0.000) 5.322 6.703 ( -0.500 -4.297 0.000) 4.326 6.962 ( -2.124 7.705 0.000) 7.992 7.730 ( -0.392 0.671 0.000) 0.777 7.875 ( -3.687 -2.652 0.000) 4.542 9.805 ( 2.023 -1.743 0.000) 2.670 9.852 ( 0.097 -0.524 0.000) 0.533 10.010 ( -1.783 0.336 0.000) 1.814 10.173 ( -2.751 2.248 0.000) 3.552 ======================= Grid point 282 (88/105) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( -3.321 -1.811 0.000) 3.783 0.756 ( -1.065 0.717 0.000) 1.284 0.805 ( -2.351 4.263 0.000) 4.868 0.836 ( -4.051 -1.061 0.000) 4.188 1.135 ( 2.305 -1.432 0.000) 2.713 1.263 ( 0.207 4.179 -0.000) 4.185 1.307 ( 1.362 3.009 0.000) 3.303 1.337 ( 1.667 -0.949 -0.000) 1.918 1.377 ( -2.306 -2.387 -0.000) 3.319 1.497 ( -4.042 -0.472 0.000) 4.070 1.528 ( 4.195 -2.222 0.000) 4.747 1.735 ( -3.241 1.454 0.000) 3.552 1.886 ( 2.467 -0.453 0.000) 2.508 1.937 ( 0.001 0.750 0.000) 0.750 2.079 ( 3.725 -0.076 0.000) 3.725 2.155 ( 13.547 0.186 -0.000) 13.548 2.172 ( -0.805 -0.130 0.000) 0.815 2.716 ( -14.891 -1.011 0.000) 14.925 5.846 ( 2.567 -1.519 0.000) 2.983 6.008 ( 7.774 1.257 -0.000) 7.875 6.050 ( -6.090 2.239 0.000) 6.489 6.169 ( -2.401 -1.450 -0.000) 2.805 6.736 ( -0.521 -5.291 0.000) 5.317 6.859 ( -1.352 7.262 0.000) 7.387 7.730 ( 1.225 0.937 0.000) 1.543 7.819 ( -4.195 -2.095 0.000) 4.689 9.859 ( 1.618 -1.473 0.000) 2.188 9.863 ( 0.436 -0.567 -0.000) 0.716 9.983 ( -0.513 -0.446 0.000) 0.680 10.093 ( -3.102 2.666 0.000) 4.091 ======================= Grid point 284 (89/105) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( -0.819 -2.714 0.000) 2.835 0.726 ( 0.819 2.714 0.000) 2.835 0.787 ( -2.017 -1.390 0.000) 2.450 0.787 ( 2.017 1.390 0.000) 2.450 1.200 ( 2.358 -2.984 0.000) 3.803 1.200 ( -2.358 2.984 0.000) 3.803 1.328 ( -3.439 -3.753 0.000) 5.091 1.328 ( 3.439 3.753 0.000) 5.091 1.416 ( -4.067 -0.385 -0.000) 4.085 1.416 ( 4.067 0.385 0.000) 4.085 1.643 ( 4.542 -2.324 0.000) 5.102 1.643 ( -4.542 2.324 0.000) 5.102 1.923 ( -1.101 0.309 0.000) 1.143 1.923 ( 1.101 -0.309 0.000) 1.143 2.139 ( -2.616 -0.051 0.000) 2.616 2.139 ( 2.616 0.051 0.000) 2.616 2.432 ( -15.487 -1.177 0.000) 15.531 2.432 ( 15.487 1.177 0.000) 15.531 5.929 ( 4.337 -2.250 -0.000) 4.886 5.929 ( -4.337 2.250 0.000) 4.886 6.116 ( -4.878 -1.688 0.000) 5.161 6.116 ( 4.878 1.688 -0.000) 5.161 6.784 ( 0.211 -6.206 0.000) 6.209 6.784 ( -0.211 6.206 0.000) 6.209 7.762 ( -3.182 -1.403 0.000) 3.478 7.762 ( 3.182 1.403 0.000) 3.478 9.875 ( -0.317 0.114 0.000) 0.337 9.875 ( 0.317 -0.114 0.000) 0.337 10.015 ( 2.345 -2.269 0.000) 3.263 10.015 ( -2.345 2.269 0.000) 3.263 ======================= Grid point 296 (90/105) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( -1.212 0.000 0.000) 1.212 0.798 ( -3.803 0.000 0.000) 3.803 0.903 ( -3.866 0.000 0.000) 3.866 0.993 ( -6.339 0.000 0.000) 6.339 1.073 ( 1.915 -0.000 0.000) 1.915 1.286 ( 3.213 -0.000 -0.000) 3.213 1.311 ( -0.689 0.000 0.000) 0.689 1.328 ( 3.676 -0.000 -0.000) 3.676 1.364 ( -0.513 0.000 0.000) 0.513 1.421 ( 0.575 -0.000 -0.000) 0.575 1.596 ( -5.967 0.000 0.000) 5.967 1.799 ( -1.746 0.000 0.000) 1.746 1.811 ( 3.910 -0.000 -0.000) 3.910 1.886 ( 10.861 -0.000 0.000) 10.861 1.967 ( 0.658 -0.000 0.000) 0.658 2.014 ( 3.299 -0.000 0.000) 3.299 2.164 ( 1.370 -0.000 0.000) 1.370 2.964 ( -11.994 0.000 0.000) 11.994 5.799 ( 0.629 -0.000 0.000) 0.629 5.850 ( 9.731 -0.000 0.000) 9.731 6.171 ( -0.961 0.000 -0.000) 0.961 6.217 ( -6.636 0.000 0.000) 6.636 6.663 ( -0.250 0.000 0.000) 0.250 7.039 ( -3.216 0.000 0.000) 3.216 7.736 ( -0.444 0.000 0.000) 0.444 7.847 ( -3.241 0.000 0.000) 3.241 9.788 ( 2.185 -0.000 0.000) 2.185 9.848 ( 0.179 -0.000 0.000) 0.179 10.013 ( -1.983 0.000 0.000) 1.983 10.194 ( -2.897 0.000 0.000) 2.897 ======================= Grid point 298 (91/105) ======================= q-point: ( 0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( -3.938 -0.809 0.000) 4.020 0.760 ( -0.397 -0.003 0.000) 0.397 0.822 ( -4.109 -0.402 -0.000) 4.129 0.875 ( -3.935 2.647 0.000) 4.743 1.108 ( 1.042 -1.333 0.000) 1.692 1.312 ( 0.101 -0.612 0.000) 0.621 1.320 ( 0.022 1.912 -0.000) 1.912 1.354 ( -0.464 -0.924 0.000) 1.034 1.376 ( 3.059 4.000 -0.000) 5.036 1.463 ( 0.908 -3.073 -0.000) 3.204 1.488 ( -3.340 -1.509 0.000) 3.665 1.752 ( -2.959 0.513 0.000) 3.003 1.882 ( 3.167 -0.042 0.000) 3.168 1.952 ( -0.189 0.622 -0.000) 0.650 2.079 ( 3.533 0.046 0.000) 3.533 2.158 ( 14.978 0.080 -0.000) 14.978 2.171 ( -0.714 0.009 0.000) 0.714 2.702 ( -15.094 -0.417 0.000) 15.100 5.826 ( 2.067 -0.595 0.000) 2.151 6.024 ( 8.097 0.475 -0.000) 8.111 6.086 ( -5.905 1.436 0.000) 6.077 6.144 ( -2.766 -1.135 -0.000) 2.990 6.667 ( -0.387 -2.097 0.000) 2.133 6.963 ( -2.686 3.361 0.000) 4.303 7.741 ( 1.240 0.302 0.000) 1.276 7.786 ( -3.616 -1.199 0.000) 3.810 9.839 ( 2.619 -0.602 0.000) 2.687 9.857 ( 0.714 -0.121 0.000) 0.724 9.977 ( -1.563 -0.194 0.000) 1.575 10.127 ( -3.476 0.988 0.000) 3.613 ======================= Grid point 300 (92/105) ======================= q-point: ( 0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( -1.809 -2.236 0.000) 2.876 0.761 ( 0.856 0.961 -0.000) 1.287 0.768 ( -1.961 -0.765 0.000) 2.105 0.821 ( 0.937 2.189 0.000) 2.381 1.142 ( 0.482 -3.233 0.000) 3.268 1.254 ( -3.390 3.073 0.000) 4.576 1.297 ( -1.136 0.532 0.000) 1.255 1.384 ( -4.537 -2.607 0.000) 5.232 1.394 ( 2.395 -2.666 0.000) 3.584 1.414 ( 3.700 5.111 -0.000) 6.310 1.587 ( 4.392 -3.849 0.000) 5.840 1.673 ( -4.687 1.079 0.000) 4.810 1.925 ( 1.419 0.375 0.000) 1.468 1.935 ( -0.883 0.856 -0.000) 1.230 2.139 ( -2.371 0.124 0.000) 2.374 2.141 ( 2.771 0.119 0.000) 2.774 2.413 ( -15.218 -0.824 0.000) 15.240 2.452 ( 15.737 0.853 0.000) 15.760 5.894 ( 4.147 -1.450 0.000) 4.393 5.970 ( -4.402 2.171 -0.000) 4.908 6.083 ( -5.082 -1.809 -0.000) 5.395 6.141 ( 4.784 1.017 0.000) 4.891 6.687 ( -0.363 -4.082 0.000) 4.098 6.889 ( -0.919 4.831 0.000) 4.918 7.735 ( -2.823 -1.411 0.000) 3.156 7.781 ( 3.417 0.709 0.000) 3.490 9.876 ( 1.187 0.124 0.000) 1.193 9.882 ( 1.240 0.601 0.000) 1.377 9.974 ( 0.709 -2.128 0.000) 2.243 10.050 ( -3.294 1.396 0.000) 3.578 ======================= Grid point 302 (93/105) ======================= q-point: (-0.50 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( 1.978 -4.055 0.000) 4.512 0.762 ( 0.479 -0.795 0.000) 0.928 0.782 ( 2.589 1.597 0.000) 3.042 0.858 ( 3.953 1.277 0.000) 4.154 1.164 ( -3.356 1.918 0.000) 3.865 1.181 ( -0.383 -4.486 -0.000) 4.503 1.280 ( -0.043 0.134 0.000) 0.141 1.315 ( -4.693 -2.701 -0.000) 5.415 1.454 ( 4.722 5.189 0.000) 7.016 1.473 ( 2.634 -3.086 0.000) 4.057 1.557 ( -5.816 1.015 0.000) 5.904 1.696 ( 3.739 -2.877 0.000) 4.718 1.901 ( -1.741 1.200 0.000) 2.114 1.933 ( -0.089 0.275 0.000) 0.289 2.085 ( -3.279 0.525 0.000) 3.321 2.151 ( -12.063 -0.255 -0.000) 12.066 2.176 ( 0.917 0.243 0.000) 0.949 2.735 ( 14.604 1.025 0.000) 14.640 5.877 ( -3.427 1.920 0.000) 3.928 5.980 ( -7.144 -1.692 -0.000) 7.341 6.010 ( 6.240 -2.045 0.000) 6.567 6.193 ( 1.936 1.168 -0.000) 2.262 6.729 ( -0.127 -6.490 0.000) 6.492 6.841 ( 0.686 5.721 0.000) 5.762 7.708 ( -1.192 -1.345 0.000) 1.797 7.852 ( 4.668 1.393 0.000) 4.871 9.880 ( 0.078 1.443 0.000) 1.445 9.887 ( 0.095 1.534 -0.000) 1.537 9.991 ( -1.267 0.382 0.000) 1.324 10.036 ( 2.448 -3.550 0.000) 4.312 ======================= Grid point 304 (94/105) ======================= q-point: (-0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( 2.160 0.153 0.000) 2.165 0.824 ( 2.860 1.083 0.000) 3.058 0.828 ( 4.608 -6.186 0.000) 7.713 0.929 ( 4.121 1.336 -0.000) 4.332 1.092 ( -2.881 0.683 0.000) 2.961 1.199 ( -1.297 -3.508 -0.000) 3.740 1.257 ( -4.031 -3.148 0.000) 5.114 1.284 ( -0.763 -0.557 -0.000) 0.944 1.423 ( -5.584 -1.504 0.000) 5.783 1.493 ( 4.183 5.390 -0.000) 6.823 1.578 ( 3.838 -2.522 0.000) 4.593 1.777 ( 2.594 -1.258 0.000) 2.883 1.849 ( -2.119 1.680 -0.000) 2.704 1.916 ( -4.735 1.355 0.000) 4.925 1.938 ( -4.362 0.279 0.000) 4.370 2.039 ( -2.542 0.736 0.000) 2.647 2.168 ( -1.397 0.282 0.000) 1.425 2.982 ( 11.724 0.799 0.000) 11.751 5.789 ( -5.995 -0.523 0.000) 6.017 5.862 ( -4.420 0.635 0.000) 4.466 6.155 ( 5.965 -1.409 0.000) 6.129 6.209 ( 1.597 0.244 -0.000) 1.616 6.799 ( 0.021 -9.308 0.000) 9.308 6.805 ( 1.099 6.434 -0.000) 6.527 7.712 ( 0.252 -1.302 0.000) 1.326 7.924 ( 4.286 2.342 0.000) 4.884 9.847 ( -1.607 2.773 0.000) 3.205 9.869 ( 0.127 1.358 -0.000) 1.363 10.000 ( 1.280 -0.783 0.000) 1.500 10.117 ( 2.367 -3.811 0.000) 4.487 ======================= Grid point 306 (95/105) ======================= q-point: (-0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( 1.561 1.153 0.000) 1.941 0.863 ( 1.802 0.429 0.000) 1.852 0.961 ( 0.153 1.528 0.000) 1.535 0.980 ( 3.565 -5.604 -0.000) 6.642 1.055 ( 0.263 -1.761 0.000) 1.780 1.214 ( -2.834 -3.601 -1.941) 4.977 1.214 ( -0.563 -2.844 1.941) 3.490 1.250 ( -1.946 -0.250 -0.000) 1.962 1.377 ( -2.135 -2.759 0.000) 3.488 1.508 ( 2.466 5.990 0.000) 6.478 1.671 ( 3.121 -2.568 0.000) 4.042 1.770 ( -4.645 3.363 0.000) 5.734 1.780 ( -1.547 2.276 0.000) 2.752 1.832 ( 1.232 0.334 0.000) 1.277 1.930 ( -0.175 -0.671 0.000) 0.694 1.989 ( -1.756 0.977 0.000) 2.010 2.129 ( -2.032 0.009 0.000) 2.033 3.155 ( 6.610 0.638 0.000) 6.641 5.665 ( -6.271 -0.893 0.000) 6.334 5.812 ( -0.719 1.072 0.000) 1.291 6.188 ( 0.068 0.516 -0.000) 0.520 6.311 ( 4.936 -1.296 0.000) 5.103 6.763 ( 0.566 6.394 0.000) 6.419 6.897 ( 0.279 -11.580 0.000) 11.583 7.734 ( 0.636 -1.174 0.000) 1.335 7.964 ( 2.455 3.313 0.000) 4.123 9.794 ( -1.101 2.630 0.000) 2.851 9.861 ( 0.133 1.067 0.000) 1.075 10.034 ( 1.205 -0.893 0.000) 1.500 10.189 ( 1.486 -3.485 0.000) 3.789 ======================= Grid point 308 (96/105) ======================= q-point: (-0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( 0.000 1.263 0.000) 1.263 0.880 ( 0.000 0.129 0.000) 0.129 0.939 ( 0.000 1.201 0.000) 1.201 1.011 ( -0.000 -1.206 0.000) 1.206 1.156 ( -0.000 -1.205 0.000) 1.205 1.190 ( -0.000 -9.160 0.000) 9.160 1.236 ( -0.000 -0.837 -0.000) 0.837 1.249 ( -0.000 -1.570 0.000) 1.570 1.372 ( -0.000 -1.485 0.000) 1.485 1.474 ( 0.000 6.674 0.000) 6.674 1.695 ( 0.000 2.642 0.000) 2.642 1.728 ( -0.000 -1.907 0.000) 1.907 1.740 ( 0.000 2.339 -0.000) 2.339 1.839 ( 0.000 0.777 0.000) 0.777 1.928 ( 0.000 0.107 0.000) 0.107 1.967 ( 0.000 0.244 0.000) 0.244 2.108 ( -0.000 -0.188 0.000) 0.188 3.214 ( 0.000 0.482 0.000) 0.482 5.605 ( -0.000 -0.415 0.000) 0.415 5.800 ( 0.000 0.624 0.000) 0.624 6.185 ( 0.000 0.276 -0.000) 0.276 6.369 ( -0.000 -0.654 0.000) 0.654 6.715 ( 0.000 5.014 0.000) 5.014 7.006 ( -0.000 -10.623 0.000) 10.623 7.751 ( -0.000 -0.843 0.000) 0.843 7.956 ( 0.000 3.566 0.000) 3.566 9.762 ( 0.000 1.996 0.000) 1.996 9.854 ( 0.000 0.688 0.000) 0.688 10.054 ( -0.000 -0.712 0.000) 0.712 10.231 ( -0.000 -2.583 0.000) 2.583 ======================= Grid point 314 (97/105) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.656 ( -2.282 0.000 0.000) 2.282 0.761 ( -1.905 0.000 -0.000) 1.905 0.768 ( 1.229 -0.000 0.000) 1.229 0.846 ( -0.046 0.000 0.000) 0.046 1.106 ( -0.043 0.000 0.000) 0.043 1.297 ( -3.051 0.000 0.000) 3.051 1.335 ( -0.481 0.000 0.000) 0.481 1.336 ( 1.911 -0.000 0.000) 1.911 1.342 ( -5.926 0.000 -0.000) 5.926 1.504 ( 4.447 -0.000 -0.000) 4.447 1.510 ( 4.178 -0.000 0.000) 4.178 1.683 ( -4.758 0.000 0.000) 4.758 1.929 ( 1.564 -0.000 0.000) 1.564 1.945 ( -0.842 0.000 -0.000) 0.842 2.141 ( -2.238 0.000 0.000) 2.238 2.142 ( 2.818 -0.000 0.000) 2.818 2.405 ( -15.107 0.000 0.000) 15.107 2.460 ( 15.831 -0.000 0.000) 15.831 5.880 ( 4.045 -0.000 0.000) 4.045 5.995 ( -4.252 0.000 -0.000) 4.252 6.061 ( -5.338 0.000 -0.000) 5.338 6.150 ( 4.769 -0.000 0.000) 4.769 6.648 ( -0.577 0.000 0.000) 0.577 6.936 ( -1.274 0.000 0.000) 1.274 7.720 ( -2.617 0.000 0.000) 2.617 7.788 ( 3.491 -0.000 0.000) 3.491 9.878 ( 1.471 -0.000 -0.000) 1.471 9.891 ( 2.859 -0.000 0.000) 2.859 9.951 ( -0.945 0.000 0.000) 0.945 10.063 ( -3.611 0.000 0.000) 3.611 ======================= Grid point 316 (98/105) ======================= q-point: (-0.62 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 0.812 -1.888 0.000) 2.055 0.753 ( 0.875 -0.250 0.000) 0.910 0.802 ( 2.322 0.558 0.000) 2.388 0.878 ( 3.601 0.736 -0.000) 3.676 1.117 ( 0.127 -2.117 0.000) 2.121 1.205 ( -4.214 2.582 -0.000) 4.942 1.258 ( -4.993 -3.174 0.000) 5.916 1.311 ( 0.265 3.004 -0.000) 3.015 1.399 ( 1.478 -4.380 0.000) 4.623 1.548 ( 4.624 5.053 0.000) 6.849 1.568 ( -6.818 0.252 0.000) 6.823 1.632 ( 4.264 -4.180 0.000) 5.971 1.920 ( -1.376 0.671 0.000) 1.531 1.940 ( -0.149 0.315 0.000) 0.349 2.094 ( -2.437 0.384 0.000) 2.467 2.147 ( -11.443 -0.147 -0.000) 11.444 2.179 ( 0.990 0.113 0.000) 0.997 2.749 ( 14.401 0.430 0.000) 14.407 5.913 ( -4.265 1.923 0.000) 4.679 5.948 ( -6.455 -1.836 0.000) 6.711 5.982 ( 6.177 -0.867 0.000) 6.237 6.209 ( 1.737 0.487 -0.000) 1.804 6.644 ( -0.992 -2.536 0.000) 2.724 6.920 ( 0.787 2.551 0.000) 2.670 7.687 ( -1.161 -0.734 0.000) 1.373 7.868 ( 4.865 0.436 0.000) 4.885 9.908 ( 1.718 0.671 0.000) 1.845 9.916 ( 0.744 2.568 0.000) 2.673 9.971 ( 1.679 -3.443 0.000) 3.830 9.996 ( -2.938 0.122 0.000) 2.941 ======================= Grid point 318 (99/105) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 3.318 -4.831 0.000) 5.860 0.790 ( 2.679 0.135 0.000) 2.682 0.841 ( 2.262 0.696 0.000) 2.367 0.954 ( 4.599 1.200 -0.000) 4.753 1.112 ( -3.584 1.447 0.000) 3.865 1.140 ( -0.242 -2.668 -0.000) 2.678 1.196 ( -4.490 -3.317 0.000) 5.583 1.295 ( 0.316 1.887 -0.000) 1.913 1.388 ( -7.254 -2.170 0.000) 7.572 1.513 ( 1.578 -4.054 0.000) 4.350 1.589 ( 4.200 4.996 -0.000) 6.527 1.741 ( 3.696 -2.766 0.000) 4.616 1.881 ( -1.661 1.517 -0.000) 2.250 1.929 ( -0.456 0.409 0.000) 0.612 1.963 ( -6.868 1.584 0.000) 7.048 2.051 ( -2.175 0.485 0.000) 2.228 2.173 ( -1.413 0.258 0.000) 1.437 2.996 ( 11.548 0.580 0.000) 11.562 5.780 ( -7.772 -0.406 0.000) 7.783 5.873 ( -2.661 0.479 0.000) 2.704 6.126 ( 7.299 -1.534 0.000) 7.459 6.218 ( 0.078 0.542 -0.000) 0.548 6.657 ( -1.603 -5.851 0.000) 6.067 6.913 ( 1.726 4.934 0.000) 5.228 7.687 ( 0.062 -1.307 0.000) 1.308 7.954 ( 4.555 1.080 0.000) 4.681 9.899 ( -1.114 2.856 0.000) 3.066 9.903 ( 0.420 2.441 -0.000) 2.477 9.980 ( 0.706 -1.448 0.000) 1.611 10.043 ( 1.909 -4.187 0.000) 4.601 ======================= Grid point 320 (100/105) ======================= q-point: (-0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( 2.600 1.137 0.000) 2.838 0.850 ( 3.738 -7.643 0.000) 8.508 0.871 ( 1.349 0.391 0.000) 1.404 0.997 ( 0.817 2.386 0.000) 2.522 1.043 ( -2.500 0.142 0.000) 2.504 1.148 ( -3.611 -3.284 -0.000) 4.881 1.163 ( 0.706 -3.004 0.000) 3.086 1.266 ( -1.637 2.061 -0.000) 2.632 1.311 ( -2.570 -3.943 0.000) 4.706 1.597 ( 1.875 -5.366 0.000) 5.684 1.610 ( 2.610 5.195 -0.000) 5.814 1.813 ( 1.350 0.285 0.000) 1.380 1.839 ( -3.523 3.728 -0.000) 5.129 1.840 ( -0.010 1.216 0.000) 1.216 1.926 ( 0.282 0.132 0.000) 0.311 2.006 ( -1.728 0.848 0.000) 1.925 2.130 ( -2.409 0.103 0.000) 2.411 3.167 ( 6.628 0.686 0.000) 6.664 5.650 ( -5.751 -0.717 0.000) 5.795 5.831 ( -1.099 0.896 0.000) 1.418 6.199 ( -0.123 0.706 -0.000) 0.717 6.282 ( 5.603 -1.762 0.000) 5.874 6.694 ( -1.683 -9.927 0.000) 10.069 6.889 ( 1.113 6.864 0.000) 6.954 7.707 ( 0.467 -1.672 0.000) 1.736 8.013 ( 2.702 1.921 0.000) 3.315 9.848 ( -1.012 3.108 0.000) 3.269 9.889 ( 0.263 2.134 -0.000) 2.150 10.014 ( 1.031 -1.359 0.000) 1.706 10.114 ( 1.227 -4.573 0.000) 4.735 ======================= Grid point 322 (101/105) ======================= q-point: (-0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( 0.000 2.101 0.000) 2.101 0.883 ( 0.000 0.185 0.000) 0.185 0.961 ( -0.000 -6.229 0.000) 6.229 0.971 ( 0.000 2.310 0.000) 2.310 1.042 ( -0.000 -4.845 0.000) 4.845 1.126 ( -0.000 -2.043 -0.000) 2.043 1.209 ( -0.000 -2.829 0.000) 2.829 1.236 ( 0.000 1.052 -0.000) 1.052 1.320 ( -0.000 -3.870 0.000) 3.870 1.587 ( 0.000 5.764 0.000) 5.764 1.665 ( -0.000 -4.927 0.000) 4.927 1.765 ( 0.000 4.539 -0.000) 4.539 1.790 ( 0.000 2.835 0.000) 2.835 1.853 ( 0.000 0.542 0.000) 0.542 1.931 ( 0.000 0.151 0.000) 0.151 1.978 ( 0.000 0.948 0.000) 0.948 2.104 ( -0.000 -0.265 0.000) 0.265 3.226 ( 0.000 0.744 0.000) 0.744 5.596 ( -0.000 -0.514 0.000) 0.514 5.813 ( 0.000 0.809 0.000) 0.809 6.192 ( 0.000 0.491 -0.000) 0.491 6.353 ( -0.000 -1.024 0.000) 1.024 6.782 ( -0.000 -12.827 0.000) 12.827 6.833 ( 0.000 7.457 -0.000) 7.457 7.728 ( -0.000 -1.604 0.000) 1.604 8.017 ( 0.000 2.840 0.000) 2.840 9.810 ( 0.000 3.075 0.000) 3.075 9.874 ( 0.000 1.641 -0.000) 1.641 10.036 ( -0.000 -1.241 0.000) 1.241 10.167 ( -0.000 -4.345 0.000) 4.345 ======================= Grid point 332 (102/105) ======================= q-point: (-0.62 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( 2.441 -0.000 0.000) 2.441 0.792 ( 3.067 -0.000 0.000) 3.067 0.847 ( 2.024 -0.000 0.000) 2.024 0.966 ( 4.891 -0.000 -0.000) 4.891 1.114 ( 0.297 -0.000 -0.000) 0.297 1.142 ( -4.462 0.000 0.000) 4.462 1.148 ( -3.855 0.000 0.000) 3.855 1.338 ( 0.384 -0.000 0.000) 0.384 1.348 ( -5.592 0.000 0.000) 5.592 1.467 ( -1.385 0.000 0.000) 1.385 1.657 ( 2.973 -0.000 0.000) 2.973 1.692 ( 5.233 -0.000 -0.000) 5.233 1.896 ( -1.506 0.000 0.000) 1.506 1.933 ( -0.463 0.000 0.000) 0.463 1.978 ( -6.267 0.000 0.000) 6.267 2.055 ( -2.015 0.000 0.000) 2.015 2.176 ( -1.415 0.000 0.000) 1.415 3.001 ( 11.479 -0.000 0.000) 11.479 5.777 ( -8.242 0.000 0.000) 8.242 5.878 ( -2.194 0.000 0.000) 2.194 6.110 ( 7.395 -0.000 0.000) 7.395 6.223 ( -0.171 0.000 -0.000) 0.171 6.602 ( -2.146 0.000 0.000) 2.146 6.961 ( 2.010 -0.000 0.000) 2.010 7.674 ( -0.047 0.000 0.000) 0.047 7.964 ( 4.612 -0.000 0.000) 4.612 9.942 ( -2.418 0.000 -0.000) 2.418 9.943 ( 0.355 -0.000 0.000) 0.355 9.951 ( 1.978 -0.000 0.000) 1.978 9.986 ( 1.905 -0.000 0.000) 1.905 ======================= Grid point 336 (103/105) ======================= q-point: (-0.50 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( 2.273 -3.770 0.000) 4.402 0.857 ( 3.612 0.603 0.000) 3.662 0.876 ( 1.067 0.150 -0.000) 1.077 1.041 ( 2.568 2.038 -0.000) 3.279 1.054 ( -3.636 0.836 0.000) 3.731 1.099 ( -2.645 -1.956 -0.000) 3.290 1.115 ( -0.604 -1.994 0.000) 2.083 1.246 ( -3.849 -2.132 0.000) 4.400 1.326 ( -0.061 3.225 -0.000) 3.226 1.498 ( 1.045 -4.561 0.000) 4.679 1.687 ( 1.916 2.862 -0.000) 3.444 1.796 ( 3.995 -1.296 -0.000) 4.200 1.866 ( -1.029 0.918 -0.000) 1.380 1.889 ( -2.744 1.548 0.000) 3.150 1.930 ( 0.211 0.134 0.000) 0.250 2.018 ( -1.664 0.336 0.000) 1.698 2.132 ( -2.708 0.061 0.000) 2.709 3.177 ( 6.666 0.301 0.000) 6.673 5.641 ( -5.490 -0.265 0.000) 5.497 5.842 ( -1.260 0.339 0.000) 1.305 6.211 ( -0.493 0.453 -0.000) 0.669 6.254 ( 6.375 -1.060 0.000) 6.462 6.567 ( -3.024 -3.703 0.000) 4.780 6.984 ( 1.539 3.078 0.000) 3.442 7.681 ( 0.294 -0.936 0.000) 0.981 8.034 ( 2.760 0.547 0.000) 2.814 9.897 ( -1.169 1.893 0.000) 2.225 9.936 ( 0.381 2.672 -0.000) 2.699 9.988 ( 1.133 -1.164 0.000) 1.625 10.034 ( 1.015 -3.688 0.000) 3.825 ======================= Grid point 338 (104/105) ======================= q-point: (-0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( -0.000 -7.463 0.000) 7.463 0.886 ( 0.000 0.131 0.000) 0.131 0.890 ( 0.000 1.987 -0.000) 1.987 1.009 ( -0.000 -0.515 0.000) 0.515 1.021 ( 0.000 3.182 0.000) 3.182 1.088 ( -0.000 -1.963 -0.000) 1.963 1.150 ( -0.000 -3.546 0.000) 3.546 1.237 ( -0.000 -2.703 -0.000) 2.703 1.293 ( 0.000 3.001 -0.000) 3.001 1.560 ( -0.000 -6.149 0.000) 6.149 1.676 ( 0.000 3.917 -0.000) 3.917 1.832 ( 0.000 1.515 0.000) 1.515 1.840 ( 0.000 3.302 -0.000) 3.302 1.856 ( -0.000 -0.022 0.000) 0.022 1.933 ( 0.000 0.107 0.000) 0.107 1.994 ( 0.000 0.691 0.000) 0.691 2.100 ( -0.000 -0.187 0.000) 0.187 3.238 ( 0.000 0.582 0.000) 0.582 5.588 ( -0.000 -0.326 0.000) 0.326 5.826 ( 0.000 0.534 0.000) 0.534 6.201 ( 0.000 0.460 -0.000) 0.460 6.335 ( -0.000 -0.837 0.000) 0.837 6.584 ( -0.000 -8.284 0.000) 8.284 6.959 ( 0.000 5.739 0.000) 5.739 7.697 ( -0.000 -1.628 0.000) 1.628 8.054 ( 0.000 1.202 0.000) 1.202 9.865 ( 0.000 2.724 0.000) 2.724 9.914 ( 0.000 2.719 -0.000) 2.719 10.011 ( -0.000 -1.413 0.000) 1.413 10.083 ( -0.000 -4.647 0.000) 4.647 ======================= Grid point 354 (105/105) ======================= q-point: ( 0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 0.000 0.000 0.000) 0.000 0.887 ( 0.000 0.000 0.000) 0.000 0.911 ( 0.000 0.000 0.000) 0.000 1.006 ( 0.000 0.000 0.000) 0.000 1.067 ( 0.000 0.000 0.000) 0.000 1.078 ( 0.000 0.000 0.000) 0.000 1.089 ( -0.000 -0.000 -0.000) 0.000 1.206 ( 0.000 0.000 0.000) 0.000 1.343 ( 0.000 0.000 0.000) 0.000 1.484 ( -0.000 -0.000 0.000) 0.000 1.715 ( 0.000 0.000 0.000) 0.000 1.840 ( 0.000 0.000 -0.000) 0.000 1.859 ( 0.000 0.000 0.000) 0.000 1.872 ( 0.000 0.000 0.000) 0.000 1.934 ( 0.000 0.000 0.000) 0.000 2.000 ( 0.000 0.000 0.000) 0.000 2.098 ( 0.000 0.000 0.000) 0.000 3.244 ( 0.000 0.000 0.000) 0.000 5.585 ( 0.000 0.000 0.000) 0.000 5.831 ( 0.000 0.000 0.000) 0.000 6.206 ( 0.000 0.000 -0.000) 0.000 6.327 ( 0.000 0.000 0.000) 0.000 6.506 ( 0.000 0.000 0.000) 0.000 7.015 ( 0.000 0.000 0.000) 0.000 7.680 ( 0.000 0.000 0.000) 0.000 8.064 ( 0.000 0.000 0.000) 0.000 9.894 ( 0.000 0.000 -0.000) 0.000 9.955 ( 0.000 0.000 0.000) 0.000 9.995 ( 0.000 0.000 0.000) 0.000 10.024 ( 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 7.939 8.389 9.196 0.000 0.000 0.000 3/15360 20.0 3.106 2.741 3.637 0.000 0.000 0.000 3/15360 30.0 2.105 1.665 2.414 0.000 0.000 0.000 3/15360 40.0 1.693 1.216 1.846 0.000 0.000 0.000 3/15360 50.0 1.446 0.966 1.510 0.000 0.000 0.000 3/15360 60.0 1.269 0.808 1.286 0.000 0.000 0.000 3/15360 70.0 1.133 0.698 1.126 0.000 0.000 0.000 3/15360 80.0 1.023 0.616 1.005 0.000 0.000 0.000 3/15360 90.0 0.933 0.554 0.909 0.000 0.000 0.000 3/15360 100.0 0.857 0.504 0.831 0.000 0.000 0.000 3/15360 110.0 0.792 0.463 0.766 0.000 0.000 0.000 3/15360 120.0 0.737 0.428 0.710 0.000 0.000 0.000 3/15360 130.0 0.688 0.399 0.663 0.000 0.000 0.000 3/15360 140.0 0.646 0.374 0.621 0.000 0.000 0.000 3/15360 150.0 0.608 0.351 0.584 0.000 0.000 0.000 3/15360 160.0 0.574 0.332 0.551 0.000 0.000 0.000 3/15360 170.0 0.544 0.314 0.522 0.000 0.000 0.000 3/15360 180.0 0.517 0.299 0.496 0.000 0.000 0.000 3/15360 190.0 0.493 0.285 0.472 0.000 0.000 0.000 3/15360 200.0 0.470 0.272 0.450 0.000 0.000 0.000 3/15360 210.0 0.450 0.260 0.430 0.000 0.000 0.000 3/15360 220.0 0.431 0.249 0.412 0.000 0.000 0.000 3/15360 230.0 0.414 0.240 0.396 0.000 0.000 0.000 3/15360 240.0 0.398 0.231 0.380 0.000 0.000 0.000 3/15360 250.0 0.384 0.222 0.366 0.000 0.000 0.000 3/15360 260.0 0.370 0.214 0.353 0.000 0.000 0.000 3/15360 270.0 0.357 0.207 0.340 0.000 0.000 0.000 3/15360 280.0 0.345 0.200 0.329 0.000 0.000 0.000 3/15360 290.0 0.334 0.194 0.318 0.000 0.000 0.000 3/15360 300.0 0.324 0.188 0.308 0.000 0.000 0.000 3/15360 310.0 0.314 0.182 0.299 0.000 0.000 0.000 3/15360 320.0 0.305 0.177 0.290 0.000 0.000 0.000 3/15360 330.0 0.296 0.172 0.281 0.000 0.000 0.000 3/15360 340.0 0.288 0.167 0.274 0.000 0.000 0.000 3/15360 350.0 0.280 0.163 0.266 0.000 0.000 0.000 3/15360 360.0 0.273 0.159 0.259 0.000 0.000 0.000 3/15360 370.0 0.266 0.155 0.252 0.000 0.000 0.000 3/15360 380.0 0.259 0.151 0.246 0.000 0.000 0.000 3/15360 390.0 0.253 0.147 0.240 0.000 0.000 0.000 3/15360 400.0 0.247 0.144 0.234 0.000 0.000 0.000 3/15360 410.0 0.241 0.141 0.229 0.000 0.000 0.000 3/15360 420.0 0.235 0.137 0.223 0.000 0.000 0.000 3/15360 430.0 0.230 0.134 0.218 0.000 0.000 0.000 3/15360 440.0 0.225 0.131 0.213 0.000 0.000 0.000 3/15360 450.0 0.220 0.129 0.209 0.000 0.000 0.000 3/15360 460.0 0.216 0.126 0.204 0.000 0.000 0.000 3/15360 470.0 0.211 0.124 0.200 0.000 0.000 0.000 3/15360 480.0 0.207 0.121 0.196 0.000 0.000 0.000 3/15360 490.0 0.203 0.119 0.192 0.000 0.000 0.000 3/15360 500.0 0.199 0.117 0.189 0.000 0.000 0.000 3/15360 510.0 0.196 0.114 0.185 0.000 0.000 0.000 3/15360 520.0 0.192 0.112 0.182 0.000 0.000 0.000 3/15360 530.0 0.188 0.110 0.178 0.000 0.000 0.000 3/15360 540.0 0.185 0.108 0.175 0.000 0.000 0.000 3/15360 550.0 0.182 0.106 0.172 0.000 0.000 0.000 3/15360 560.0 0.179 0.105 0.169 0.000 0.000 0.000 3/15360 570.0 0.176 0.103 0.166 0.000 0.000 0.000 3/15360 580.0 0.173 0.101 0.163 0.000 0.000 0.000 3/15360 590.0 0.170 0.100 0.160 0.000 0.000 0.000 3/15360 600.0 0.167 0.098 0.158 0.000 0.000 0.000 3/15360 610.0 0.165 0.096 0.155 0.000 0.000 0.000 3/15360 620.0 0.162 0.095 0.153 0.000 0.000 0.000 3/15360 630.0 0.160 0.094 0.151 0.000 0.000 0.000 3/15360 640.0 0.157 0.092 0.148 0.000 0.000 0.000 3/15360 650.0 0.155 0.091 0.146 0.000 0.000 0.000 3/15360 660.0 0.152 0.089 0.144 0.000 0.000 0.000 3/15360 670.0 0.150 0.088 0.142 0.000 0.000 0.000 3/15360 680.0 0.148 0.087 0.140 0.000 0.000 0.000 3/15360 690.0 0.146 0.086 0.138 0.000 0.000 0.000 3/15360 700.0 0.144 0.085 0.136 0.000 0.000 0.000 3/15360 710.0 0.142 0.083 0.134 0.000 0.000 0.000 3/15360 720.0 0.140 0.082 0.132 0.000 0.000 0.000 3/15360 730.0 0.138 0.081 0.130 0.000 0.000 0.000 3/15360 740.0 0.136 0.080 0.129 0.000 0.000 0.000 3/15360 750.0 0.135 0.079 0.127 0.000 0.000 0.000 3/15360 760.0 0.133 0.078 0.125 0.000 0.000 0.000 3/15360 770.0 0.131 0.077 0.124 0.000 0.000 0.000 3/15360 780.0 0.130 0.076 0.122 0.000 0.000 0.000 3/15360 790.0 0.128 0.075 0.121 0.000 0.000 0.000 3/15360 800.0 0.127 0.074 0.119 0.000 0.000 0.000 3/15360 810.0 0.125 0.074 0.118 0.000 0.000 0.000 3/15360 820.0 0.124 0.073 0.116 0.000 0.000 0.000 3/15360 830.0 0.122 0.072 0.115 0.000 0.000 0.000 3/15360 840.0 0.121 0.071 0.113 0.000 0.000 0.000 3/15360 850.0 0.119 0.070 0.112 0.000 0.000 0.000 3/15360 860.0 0.118 0.069 0.111 0.000 0.000 0.000 3/15360 870.0 0.117 0.069 0.110 0.000 0.000 0.000 3/15360 880.0 0.115 0.068 0.108 0.000 0.000 0.000 3/15360 890.0 0.114 0.067 0.107 0.000 0.000 0.000 3/15360 900.0 0.113 0.066 0.106 0.000 0.000 0.000 3/15360 910.0 0.112 0.066 0.105 0.000 0.000 0.000 3/15360 920.0 0.110 0.065 0.104 0.000 0.000 0.000 3/15360 930.0 0.109 0.064 0.103 0.000 0.000 0.000 3/15360 940.0 0.108 0.064 0.102 0.000 0.000 0.000 3/15360 950.0 0.107 0.063 0.101 0.000 0.000 0.000 3/15360 960.0 0.106 0.062 0.099 0.000 0.000 0.000 3/15360 970.0 0.105 0.062 0.098 0.000 0.000 0.000 3/15360 980.0 0.104 0.061 0.097 0.000 0.000 0.000 3/15360 990.0 0.103 0.061 0.097 0.000 0.000 0.000 3/15360 1000.0 0.102 0.060 0.096 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 2026-01-08 16:02:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|