----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:24:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.070603240000000 2.070603240000000 6.734133645000000 b 2.070603240000000 -2.070603240000000 6.734133645000000 c 2.070603240000000 2.070603240000000 -6.734133645000000 Atomic positions (fractional): *1 Ba 0.64723144065934 0.64723144065934 0.00000000000000 137.327 2 Ba 0.35276855934066 0.35276855934066 0.00000000000000 137.327 *3 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 *4 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 5 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 *6 O 0.84447339543430 0.84447339543430 0.00000000000000 15.999 7 O 0.15552660456570 0.15552660456570 0.00000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.141206479999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.141206479999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.468267290000000 Atomic positions (fractional): *1 Ba 0.50000000000000 0.50000000000000 0.14723144065934 137.327 > 1 2 Ba 0.00000000000000 0.00000000000000 0.35276855934066 137.327 > 2 3 Ba 0.00000000000000 0.00000000000000 0.64723144065934 137.327 > 1 4 Ba 0.50000000000000 0.50000000000000 0.85276855934066 137.327 > 2 *5 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 > 3 6 Hf 0.50000000000000 0.50000000000000 0.50000000000000 178.490 > 3 *7 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 4 8 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 5 *9 O 0.50000000000000 0.50000000000000 0.34447339543430 15.999 > 6 10 O 0.00000000000000 0.00000000000000 0.15552660456570 15.999 > 7 11 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 4 12 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 5 13 O 0.00000000000000 0.00000000000000 0.84447339543430 15.999 > 6 14 O 0.50000000000000 0.50000000000000 0.65552660456570 15.999 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.423619439999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.423619439999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.468267290000000 Atomic positions (fractional): *1 Ba 0.16666666666667 0.16666666666667 0.14723144065934 137.327 > 1 2 Ba 0.50000000000000 0.16666666666667 0.14723144065934 137.327 > 1 3 Ba 0.83333333333333 0.16666666666667 0.14723144065934 137.327 > 1 4 Ba 0.16666666666667 0.50000000000000 0.14723144065934 137.327 > 1 5 Ba 0.50000000000000 0.50000000000000 0.14723144065934 137.327 > 1 6 Ba 0.83333333333333 0.50000000000000 0.14723144065934 137.327 > 1 7 Ba 0.16666666666667 0.83333333333333 0.14723144065934 137.327 > 1 8 Ba 0.50000000000000 0.83333333333333 0.14723144065934 137.327 > 1 9 Ba 0.83333333333333 0.83333333333333 0.14723144065934 137.327 > 1 10 Ba 0.00000000000000 0.00000000000000 0.35276855934066 137.327 > 2 11 Ba 0.33333333333333 0.00000000000000 0.35276855934066 137.327 > 2 12 Ba 0.66666666666667 0.00000000000000 0.35276855934066 137.327 > 2 13 Ba 0.00000000000000 0.33333333333333 0.35276855934066 137.327 > 2 14 Ba 0.33333333333333 0.33333333333333 0.35276855934066 137.327 > 2 15 Ba 0.66666666666667 0.33333333333333 0.35276855934066 137.327 > 2 16 Ba 0.00000000000000 0.66666666666667 0.35276855934066 137.327 > 2 17 Ba 0.33333333333333 0.66666666666667 0.35276855934066 137.327 > 2 18 Ba 0.66666666666667 0.66666666666667 0.35276855934066 137.327 > 2 19 Ba 0.00000000000000 0.00000000000000 0.64723144065934 137.327 > 1 20 Ba 0.33333333333333 0.00000000000000 0.64723144065934 137.327 > 1 21 Ba 0.66666666666667 0.00000000000000 0.64723144065934 137.327 > 1 22 Ba 0.00000000000000 0.33333333333333 0.64723144065934 137.327 > 1 23 Ba 0.33333333333333 0.33333333333333 0.64723144065934 137.327 > 1 24 Ba 0.66666666666667 0.33333333333333 0.64723144065934 137.327 > 1 25 Ba 0.00000000000000 0.66666666666667 0.64723144065934 137.327 > 1 26 Ba 0.33333333333333 0.66666666666667 0.64723144065934 137.327 > 1 27 Ba 0.66666666666667 0.66666666666667 0.64723144065934 137.327 > 1 28 Ba 0.16666666666667 0.16666666666667 0.85276855934066 137.327 > 2 29 Ba 0.50000000000000 0.16666666666667 0.85276855934066 137.327 > 2 30 Ba 0.83333333333333 0.16666666666667 0.85276855934066 137.327 > 2 31 Ba 0.16666666666667 0.50000000000000 0.85276855934066 137.327 > 2 32 Ba 0.50000000000000 0.50000000000000 0.85276855934066 137.327 > 2 33 Ba 0.83333333333333 0.50000000000000 0.85276855934066 137.327 > 2 34 Ba 0.16666666666667 0.83333333333333 0.85276855934066 137.327 > 2 35 Ba 0.50000000000000 0.83333333333333 0.85276855934066 137.327 > 2 36 Ba 0.83333333333333 0.83333333333333 0.85276855934066 137.327 > 2 *37 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 > 3 38 Hf 0.33333333333333 0.00000000000000 0.00000000000000 178.490 > 3 39 Hf 0.66666666666667 0.00000000000000 0.00000000000000 178.490 > 3 40 Hf 0.00000000000000 0.33333333333333 0.00000000000000 178.490 > 3 41 Hf 0.33333333333333 0.33333333333333 0.00000000000000 178.490 > 3 42 Hf 0.66666666666667 0.33333333333333 0.00000000000000 178.490 > 3 43 Hf 0.00000000000000 0.66666666666667 0.00000000000000 178.490 > 3 44 Hf 0.33333333333333 0.66666666666667 0.00000000000000 178.490 > 3 45 Hf 0.66666666666667 0.66666666666667 0.00000000000000 178.490 > 3 46 Hf 0.16666666666667 0.16666666666667 0.50000000000000 178.490 > 3 47 Hf 0.50000000000000 0.16666666666667 0.50000000000000 178.490 > 3 48 Hf 0.83333333333333 0.16666666666667 0.50000000000000 178.490 > 3 49 Hf 0.16666666666667 0.50000000000000 0.50000000000000 178.490 > 3 50 Hf 0.50000000000000 0.50000000000000 0.50000000000000 178.490 > 3 51 Hf 0.83333333333333 0.50000000000000 0.50000000000000 178.490 > 3 52 Hf 0.16666666666667 0.83333333333333 0.50000000000000 178.490 > 3 53 Hf 0.50000000000000 0.83333333333333 0.50000000000000 178.490 > 3 54 Hf 0.83333333333333 0.83333333333333 0.50000000000000 178.490 > 3 *55 O 0.16666666666667 0.00000000000000 0.00000000000000 15.999 > 4 56 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 4 57 O 0.83333333333333 0.00000000000000 0.00000000000000 15.999 > 4 58 O 0.16666666666667 0.33333333333333 0.00000000000000 15.999 > 4 59 O 0.50000000000000 0.33333333333333 0.00000000000000 15.999 > 4 60 O 0.83333333333333 0.33333333333333 0.00000000000000 15.999 > 4 61 O 0.16666666666667 0.66666666666667 0.00000000000000 15.999 > 4 62 O 0.50000000000000 0.66666666666667 0.00000000000000 15.999 > 4 63 O 0.83333333333333 0.66666666666667 0.00000000000000 15.999 > 4 64 O 0.00000000000000 0.16666666666667 0.00000000000000 15.999 > 5 65 O 0.33333333333333 0.16666666666667 0.00000000000000 15.999 > 5 66 O 0.66666666666667 0.16666666666667 0.00000000000000 15.999 > 5 67 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 5 68 O 0.33333333333333 0.50000000000000 0.00000000000000 15.999 > 5 69 O 0.66666666666667 0.50000000000000 0.00000000000000 15.999 > 5 70 O 0.00000000000000 0.83333333333333 0.00000000000000 15.999 > 5 71 O 0.33333333333333 0.83333333333333 0.00000000000000 15.999 > 5 72 O 0.66666666666667 0.83333333333333 0.00000000000000 15.999 > 5 *73 O 0.16666666666667 0.16666666666667 0.34447339543430 15.999 > 6 74 O 0.50000000000000 0.16666666666667 0.34447339543430 15.999 > 6 75 O 0.83333333333333 0.16666666666667 0.34447339543430 15.999 > 6 76 O 0.16666666666667 0.50000000000000 0.34447339543430 15.999 > 6 77 O 0.50000000000000 0.50000000000000 0.34447339543430 15.999 > 6 78 O 0.83333333333333 0.50000000000000 0.34447339543430 15.999 > 6 79 O 0.16666666666667 0.83333333333333 0.34447339543430 15.999 > 6 80 O 0.50000000000000 0.83333333333333 0.34447339543430 15.999 > 6 81 O 0.83333333333333 0.83333333333333 0.34447339543430 15.999 > 6 82 O 0.00000000000000 0.00000000000000 0.15552660456570 15.999 > 7 83 O 0.33333333333333 0.00000000000000 0.15552660456570 15.999 > 7 84 O 0.66666666666667 0.00000000000000 0.15552660456570 15.999 > 7 85 O 0.00000000000000 0.33333333333333 0.15552660456570 15.999 > 7 86 O 0.33333333333333 0.33333333333333 0.15552660456570 15.999 > 7 87 O 0.66666666666667 0.33333333333333 0.15552660456570 15.999 > 7 88 O 0.00000000000000 0.66666666666667 0.15552660456570 15.999 > 7 89 O 0.33333333333333 0.66666666666667 0.15552660456570 15.999 > 7 90 O 0.66666666666667 0.66666666666667 0.15552660456570 15.999 > 7 91 O 0.00000000000000 0.16666666666667 0.50000000000000 15.999 > 4 92 O 0.33333333333333 0.16666666666667 0.50000000000000 15.999 > 4 93 O 0.66666666666667 0.16666666666667 0.50000000000000 15.999 > 4 94 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 4 95 O 0.33333333333333 0.50000000000000 0.50000000000000 15.999 > 4 96 O 0.66666666666667 0.50000000000000 0.50000000000000 15.999 > 4 97 O 0.00000000000000 0.83333333333333 0.50000000000000 15.999 > 4 98 O 0.33333333333333 0.83333333333333 0.50000000000000 15.999 > 4 99 O 0.66666666666667 0.83333333333333 0.50000000000000 15.999 > 4 100 O 0.16666666666667 0.00000000000000 0.50000000000000 15.999 > 5 101 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 5 102 O 0.83333333333333 0.00000000000000 0.50000000000000 15.999 > 5 103 O 0.16666666666667 0.33333333333333 0.50000000000000 15.999 > 5 104 O 0.50000000000000 0.33333333333333 0.50000000000000 15.999 > 5 105 O 0.83333333333333 0.33333333333333 0.50000000000000 15.999 > 5 106 O 0.16666666666667 0.66666666666667 0.50000000000000 15.999 > 5 107 O 0.50000000000000 0.66666666666667 0.50000000000000 15.999 > 5 108 O 0.83333333333333 0.66666666666667 0.50000000000000 15.999 > 5 109 O 0.00000000000000 0.00000000000000 0.84447339543430 15.999 > 6 110 O 0.33333333333333 0.00000000000000 0.84447339543430 15.999 > 6 111 O 0.66666666666667 0.00000000000000 0.84447339543430 15.999 > 6 112 O 0.00000000000000 0.33333333333333 0.84447339543430 15.999 > 6 113 O 0.33333333333333 0.33333333333333 0.84447339543430 15.999 > 6 114 O 0.66666666666667 0.33333333333333 0.84447339543430 15.999 > 6 115 O 0.00000000000000 0.66666666666667 0.84447339543430 15.999 > 6 116 O 0.33333333333333 0.66666666666667 0.84447339543430 15.999 > 6 117 O 0.66666666666667 0.66666666666667 0.84447339543430 15.999 > 6 118 O 0.16666666666667 0.16666666666667 0.65552660456570 15.999 > 7 119 O 0.50000000000000 0.16666666666667 0.65552660456570 15.999 > 7 120 O 0.83333333333333 0.16666666666667 0.65552660456570 15.999 > 7 121 O 0.16666666666667 0.50000000000000 0.65552660456570 15.999 > 7 122 O 0.50000000000000 0.50000000000000 0.65552660456570 15.999 > 7 123 O 0.83333333333333 0.50000000000000 0.65552660456570 15.999 > 7 124 O 0.16666666666667 0.83333333333333 0.65552660456570 15.999 > 7 125 O 0.50000000000000 0.83333333333333 0.65552660456570 15.999 > 7 126 O 0.83333333333333 0.83333333333333 0.65552660456570 15.999 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4297298 0.0000000 0.0000000 0.0000000 4.4297298 0.0000000 0.0000000 0.0000000 4.5238779 -------------------------- Born effective charges -------------------------- 1 Ba 2.5668714 0.0000000 0.0000000 0.0000000 2.5668714 0.0000000 0.0000000 0.0000000 2.9140537 2 Ba 2.5668714 0.0000000 0.0000000 0.0000000 2.5668714 0.0000000 0.0000000 0.0000000 2.9140537 3 Hf 5.6638856 0.0000000 0.0000000 0.0000000 5.6638856 0.0000000 0.0000000 0.0000000 5.0003313 4 O -4.4598983 0.0000000 0.0000000 0.0000000 -2.0335119 0.0000000 0.0000000 0.0000000 -1.8014562 5 O -2.0335119 0.0000000 0.0000000 0.0000000 -4.4598983 0.0000000 0.0000000 0.0000000 -1.8014562 6 O -2.1521091 0.0000000 0.0000000 0.0000000 -2.1521091 0.0000000 0.0000000 0.0000000 -3.6127632 7 O -2.1521091 0.0000000 0.0000000 0.0000000 -2.1521091 0.0000000 0.0000000 0.0000000 -3.6127632 ---------------------------------------------------------------------------- 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: 378/378 Permutation basis: 5061/5061 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 352 Number of blocks in projector: 358 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: 144 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 92 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 80 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 34 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (352, 343), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (34, 34), data: True |-- (80, 80), data: True |-- (92, 88), data: True |-- (144, 139), data: True ----- Solver_atoms: 1 -- 126 / 126 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.271 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.278 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 378/378 Permutation basis: 5061/5061 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 352 Number of blocks in projector: 358 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: 144 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 92 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 80 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 34 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (352, 343), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (34, 34), data: True |-- (80, 80), data: True |-- (92, 88), data: True |-- (144, 139), 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 23:24:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:24:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.070603240000000 2.070603240000000 6.734133645000000 b 2.070603240000000 -2.070603240000000 6.734133645000000 c 2.070603240000000 2.070603240000000 -6.734133645000000 Atomic positions (fractional): 1 Ba 0.64723144065934 0.64723144065934 0.00000000000000 137.327 2 Ba 0.35276855934066 0.35276855934066 0.00000000000000 137.327 3 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 4 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 5 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 6 O 0.84447339543430 0.84447339543430 0.00000000000000 15.999 7 O 0.15552660456570 0.15552660456570 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.423619439999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.423619439999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.468267290000000 Atomic positions (fractional): 1 Ba 0.16666666666667 0.16666666666667 0.14723144065934 137.327 > 1 2 Ba 0.50000000000000 0.16666666666667 0.14723144065934 137.327 > 1 3 Ba 0.83333333333333 0.16666666666667 0.14723144065934 137.327 > 1 4 Ba 0.16666666666667 0.50000000000000 0.14723144065934 137.327 > 1 5 Ba 0.50000000000000 0.50000000000000 0.14723144065934 137.327 > 1 6 Ba 0.83333333333333 0.50000000000000 0.14723144065934 137.327 > 1 7 Ba 0.16666666666667 0.83333333333333 0.14723144065934 137.327 > 1 8 Ba 0.50000000000000 0.83333333333333 0.14723144065934 137.327 > 1 9 Ba 0.83333333333333 0.83333333333333 0.14723144065934 137.327 > 1 10 Ba 0.00000000000000 0.00000000000000 0.35276855934066 137.327 > 10 11 Ba 0.33333333333333 0.00000000000000 0.35276855934066 137.327 > 10 12 Ba 0.66666666666667 0.00000000000000 0.35276855934066 137.327 > 10 13 Ba 0.00000000000000 0.33333333333333 0.35276855934066 137.327 > 10 14 Ba 0.33333333333333 0.33333333333333 0.35276855934066 137.327 > 10 15 Ba 0.66666666666667 0.33333333333333 0.35276855934066 137.327 > 10 16 Ba 0.00000000000000 0.66666666666667 0.35276855934066 137.327 > 10 17 Ba 0.33333333333333 0.66666666666667 0.35276855934066 137.327 > 10 18 Ba 0.66666666666667 0.66666666666667 0.35276855934066 137.327 > 10 19 Ba 0.00000000000000 0.00000000000000 0.64723144065934 137.327 > 1 20 Ba 0.33333333333333 0.00000000000000 0.64723144065934 137.327 > 1 21 Ba 0.66666666666667 0.00000000000000 0.64723144065934 137.327 > 1 22 Ba 0.00000000000000 0.33333333333333 0.64723144065934 137.327 > 1 23 Ba 0.33333333333333 0.33333333333333 0.64723144065934 137.327 > 1 24 Ba 0.66666666666667 0.33333333333333 0.64723144065934 137.327 > 1 25 Ba 0.00000000000000 0.66666666666667 0.64723144065934 137.327 > 1 26 Ba 0.33333333333333 0.66666666666667 0.64723144065934 137.327 > 1 27 Ba 0.66666666666667 0.66666666666667 0.64723144065934 137.327 > 1 28 Ba 0.16666666666667 0.16666666666667 0.85276855934066 137.327 > 10 29 Ba 0.50000000000000 0.16666666666667 0.85276855934066 137.327 > 10 30 Ba 0.83333333333333 0.16666666666667 0.85276855934066 137.327 > 10 31 Ba 0.16666666666667 0.50000000000000 0.85276855934066 137.327 > 10 32 Ba 0.50000000000000 0.50000000000000 0.85276855934066 137.327 > 10 33 Ba 0.83333333333333 0.50000000000000 0.85276855934066 137.327 > 10 34 Ba 0.16666666666667 0.83333333333333 0.85276855934066 137.327 > 10 35 Ba 0.50000000000000 0.83333333333333 0.85276855934066 137.327 > 10 36 Ba 0.83333333333333 0.83333333333333 0.85276855934066 137.327 > 10 37 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 > 37 38 Hf 0.33333333333333 0.00000000000000 0.00000000000000 178.490 > 37 39 Hf 0.66666666666667 0.00000000000000 0.00000000000000 178.490 > 37 40 Hf 0.00000000000000 0.33333333333333 0.00000000000000 178.490 > 37 41 Hf 0.33333333333333 0.33333333333333 0.00000000000000 178.490 > 37 42 Hf 0.66666666666667 0.33333333333333 0.00000000000000 178.490 > 37 43 Hf 0.00000000000000 0.66666666666667 0.00000000000000 178.490 > 37 44 Hf 0.33333333333333 0.66666666666667 0.00000000000000 178.490 > 37 45 Hf 0.66666666666667 0.66666666666667 0.00000000000000 178.490 > 37 46 Hf 0.16666666666667 0.16666666666667 0.50000000000000 178.490 > 37 47 Hf 0.50000000000000 0.16666666666667 0.50000000000000 178.490 > 37 48 Hf 0.83333333333333 0.16666666666667 0.50000000000000 178.490 > 37 49 Hf 0.16666666666667 0.50000000000000 0.50000000000000 178.490 > 37 50 Hf 0.50000000000000 0.50000000000000 0.50000000000000 178.490 > 37 51 Hf 0.83333333333333 0.50000000000000 0.50000000000000 178.490 > 37 52 Hf 0.16666666666667 0.83333333333333 0.50000000000000 178.490 > 37 53 Hf 0.50000000000000 0.83333333333333 0.50000000000000 178.490 > 37 54 Hf 0.83333333333333 0.83333333333333 0.50000000000000 178.490 > 37 55 O 0.16666666666667 0.00000000000000 0.00000000000000 15.999 > 55 56 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 55 57 O 0.83333333333333 0.00000000000000 0.00000000000000 15.999 > 55 58 O 0.16666666666667 0.33333333333333 0.00000000000000 15.999 > 55 59 O 0.50000000000000 0.33333333333333 0.00000000000000 15.999 > 55 60 O 0.83333333333333 0.33333333333333 0.00000000000000 15.999 > 55 61 O 0.16666666666667 0.66666666666667 0.00000000000000 15.999 > 55 62 O 0.50000000000000 0.66666666666667 0.00000000000000 15.999 > 55 63 O 0.83333333333333 0.66666666666667 0.00000000000000 15.999 > 55 64 O 0.00000000000000 0.16666666666667 0.00000000000000 15.999 > 64 65 O 0.33333333333333 0.16666666666667 0.00000000000000 15.999 > 64 66 O 0.66666666666667 0.16666666666667 0.00000000000000 15.999 > 64 67 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 64 68 O 0.33333333333333 0.50000000000000 0.00000000000000 15.999 > 64 69 O 0.66666666666667 0.50000000000000 0.00000000000000 15.999 > 64 70 O 0.00000000000000 0.83333333333333 0.00000000000000 15.999 > 64 71 O 0.33333333333333 0.83333333333333 0.00000000000000 15.999 > 64 72 O 0.66666666666667 0.83333333333333 0.00000000000000 15.999 > 64 73 O 0.16666666666667 0.16666666666667 0.34447339543430 15.999 > 73 74 O 0.50000000000000 0.16666666666667 0.34447339543430 15.999 > 73 75 O 0.83333333333333 0.16666666666667 0.34447339543430 15.999 > 73 76 O 0.16666666666667 0.50000000000000 0.34447339543430 15.999 > 73 77 O 0.50000000000000 0.50000000000000 0.34447339543430 15.999 > 73 78 O 0.83333333333333 0.50000000000000 0.34447339543430 15.999 > 73 79 O 0.16666666666667 0.83333333333333 0.34447339543430 15.999 > 73 80 O 0.50000000000000 0.83333333333333 0.34447339543430 15.999 > 73 81 O 0.83333333333333 0.83333333333333 0.34447339543430 15.999 > 73 82 O 0.00000000000000 0.00000000000000 0.15552660456570 15.999 > 82 83 O 0.33333333333333 0.00000000000000 0.15552660456570 15.999 > 82 84 O 0.66666666666667 0.00000000000000 0.15552660456570 15.999 > 82 85 O 0.00000000000000 0.33333333333333 0.15552660456570 15.999 > 82 86 O 0.33333333333333 0.33333333333333 0.15552660456570 15.999 > 82 87 O 0.66666666666667 0.33333333333333 0.15552660456570 15.999 > 82 88 O 0.00000000000000 0.66666666666667 0.15552660456570 15.999 > 82 89 O 0.33333333333333 0.66666666666667 0.15552660456570 15.999 > 82 90 O 0.66666666666667 0.66666666666667 0.15552660456570 15.999 > 82 91 O 0.00000000000000 0.16666666666667 0.50000000000000 15.999 > 55 92 O 0.33333333333333 0.16666666666667 0.50000000000000 15.999 > 55 93 O 0.66666666666667 0.16666666666667 0.50000000000000 15.999 > 55 94 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 55 95 O 0.33333333333333 0.50000000000000 0.50000000000000 15.999 > 55 96 O 0.66666666666667 0.50000000000000 0.50000000000000 15.999 > 55 97 O 0.00000000000000 0.83333333333333 0.50000000000000 15.999 > 55 98 O 0.33333333333333 0.83333333333333 0.50000000000000 15.999 > 55 99 O 0.66666666666667 0.83333333333333 0.50000000000000 15.999 > 55 100 O 0.16666666666667 0.00000000000000 0.50000000000000 15.999 > 64 101 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 64 102 O 0.83333333333333 0.00000000000000 0.50000000000000 15.999 > 64 103 O 0.16666666666667 0.33333333333333 0.50000000000000 15.999 > 64 104 O 0.50000000000000 0.33333333333333 0.50000000000000 15.999 > 64 105 O 0.83333333333333 0.33333333333333 0.50000000000000 15.999 > 64 106 O 0.16666666666667 0.66666666666667 0.50000000000000 15.999 > 64 107 O 0.50000000000000 0.66666666666667 0.50000000000000 15.999 > 64 108 O 0.83333333333333 0.66666666666667 0.50000000000000 15.999 > 64 109 O 0.00000000000000 0.00000000000000 0.84447339543430 15.999 > 73 110 O 0.33333333333333 0.00000000000000 0.84447339543430 15.999 > 73 111 O 0.66666666666667 0.00000000000000 0.84447339543430 15.999 > 73 112 O 0.00000000000000 0.33333333333333 0.84447339543430 15.999 > 73 113 O 0.33333333333333 0.33333333333333 0.84447339543430 15.999 > 73 114 O 0.66666666666667 0.33333333333333 0.84447339543430 15.999 > 73 115 O 0.00000000000000 0.66666666666667 0.84447339543430 15.999 > 73 116 O 0.33333333333333 0.66666666666667 0.84447339543430 15.999 > 73 117 O 0.66666666666667 0.66666666666667 0.84447339543430 15.999 > 73 118 O 0.16666666666667 0.16666666666667 0.65552660456570 15.999 > 82 119 O 0.50000000000000 0.16666666666667 0.65552660456570 15.999 > 82 120 O 0.83333333333333 0.16666666666667 0.65552660456570 15.999 > 82 121 O 0.16666666666667 0.50000000000000 0.65552660456570 15.999 > 82 122 O 0.50000000000000 0.50000000000000 0.65552660456570 15.999 > 82 123 O 0.83333333333333 0.50000000000000 0.65552660456570 15.999 > 82 124 O 0.16666666666667 0.83333333333333 0.65552660456570 15.999 > 82 125 O 0.50000000000000 0.83333333333333 0.65552660456570 15.999 > 82 126 O 0.83333333333333 0.83333333333333 0.65552660456570 15.999 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4297298 0.0000000 0.0000000 0.0000000 4.4297298 0.0000000 0.0000000 0.0000000 4.5238779 -------------------------- Born effective charges -------------------------- 1 Ba 2.5668714 0.0000000 0.0000000 0.0000000 2.5668714 0.0000000 0.0000000 0.0000000 2.9140537 2 Ba 2.5668714 0.0000000 0.0000000 0.0000000 2.5668714 0.0000000 0.0000000 0.0000000 2.9140537 3 Hf 5.6638856 0.0000000 0.0000000 0.0000000 5.6638856 0.0000000 0.0000000 0.0000000 5.0003313 4 O -4.4598983 0.0000000 0.0000000 0.0000000 -2.0335119 0.0000000 0.0000000 0.0000000 -1.8014562 5 O -2.0335119 0.0000000 0.0000000 0.0000000 -4.4598983 0.0000000 0.0000000 0.0000000 -1.8014562 6 O -2.1521091 0.0000000 0.0000000 0.0000000 -2.1521091 0.0000000 0.0000000 0.0000000 -3.6127632 7 O -2.1521091 0.0000000 0.0000000 0.0000000 -2.1521091 0.0000000 0.0000000 0.0000000 -3.6127632 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, 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 0.0000 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 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) 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 23:24:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:24:46]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.070603240000000 2.070603240000000 6.734133645000000 b 2.070603240000000 -2.070603240000000 6.734133645000000 c 2.070603240000000 2.070603240000000 -6.734133645000000 Atomic positions (fractional): 1 Ba 0.64723144065934 0.64723144065934 0.00000000000000 137.327 2 Ba 0.35276855934066 0.35276855934066 0.00000000000000 137.327 3 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 4 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 5 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 6 O 0.84447339543430 0.84447339543430 0.00000000000000 15.999 7 O 0.15552660456570 0.15552660456570 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.423619439999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.423619439999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.468267290000000 Atomic positions (fractional): 1 Ba 0.16666666666667 0.16666666666667 0.14723144065934 137.327 > 1 2 Ba 0.50000000000000 0.16666666666667 0.14723144065934 137.327 > 1 3 Ba 0.83333333333333 0.16666666666667 0.14723144065934 137.327 > 1 4 Ba 0.16666666666667 0.50000000000000 0.14723144065934 137.327 > 1 5 Ba 0.50000000000000 0.50000000000000 0.14723144065934 137.327 > 1 6 Ba 0.83333333333333 0.50000000000000 0.14723144065934 137.327 > 1 7 Ba 0.16666666666667 0.83333333333333 0.14723144065934 137.327 > 1 8 Ba 0.50000000000000 0.83333333333333 0.14723144065934 137.327 > 1 9 Ba 0.83333333333333 0.83333333333333 0.14723144065934 137.327 > 1 10 Ba 0.00000000000000 0.00000000000000 0.35276855934066 137.327 > 10 11 Ba 0.33333333333333 0.00000000000000 0.35276855934066 137.327 > 10 12 Ba 0.66666666666667 0.00000000000000 0.35276855934066 137.327 > 10 13 Ba 0.00000000000000 0.33333333333333 0.35276855934066 137.327 > 10 14 Ba 0.33333333333333 0.33333333333333 0.35276855934066 137.327 > 10 15 Ba 0.66666666666667 0.33333333333333 0.35276855934066 137.327 > 10 16 Ba 0.00000000000000 0.66666666666667 0.35276855934066 137.327 > 10 17 Ba 0.33333333333333 0.66666666666667 0.35276855934066 137.327 > 10 18 Ba 0.66666666666667 0.66666666666667 0.35276855934066 137.327 > 10 19 Ba 0.00000000000000 0.00000000000000 0.64723144065934 137.327 > 1 20 Ba 0.33333333333333 0.00000000000000 0.64723144065934 137.327 > 1 21 Ba 0.66666666666667 0.00000000000000 0.64723144065934 137.327 > 1 22 Ba 0.00000000000000 0.33333333333333 0.64723144065934 137.327 > 1 23 Ba 0.33333333333333 0.33333333333333 0.64723144065934 137.327 > 1 24 Ba 0.66666666666667 0.33333333333333 0.64723144065934 137.327 > 1 25 Ba 0.00000000000000 0.66666666666667 0.64723144065934 137.327 > 1 26 Ba 0.33333333333333 0.66666666666667 0.64723144065934 137.327 > 1 27 Ba 0.66666666666667 0.66666666666667 0.64723144065934 137.327 > 1 28 Ba 0.16666666666667 0.16666666666667 0.85276855934066 137.327 > 10 29 Ba 0.50000000000000 0.16666666666667 0.85276855934066 137.327 > 10 30 Ba 0.83333333333333 0.16666666666667 0.85276855934066 137.327 > 10 31 Ba 0.16666666666667 0.50000000000000 0.85276855934066 137.327 > 10 32 Ba 0.50000000000000 0.50000000000000 0.85276855934066 137.327 > 10 33 Ba 0.83333333333333 0.50000000000000 0.85276855934066 137.327 > 10 34 Ba 0.16666666666667 0.83333333333333 0.85276855934066 137.327 > 10 35 Ba 0.50000000000000 0.83333333333333 0.85276855934066 137.327 > 10 36 Ba 0.83333333333333 0.83333333333333 0.85276855934066 137.327 > 10 37 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 > 37 38 Hf 0.33333333333333 0.00000000000000 0.00000000000000 178.490 > 37 39 Hf 0.66666666666667 0.00000000000000 0.00000000000000 178.490 > 37 40 Hf 0.00000000000000 0.33333333333333 0.00000000000000 178.490 > 37 41 Hf 0.33333333333333 0.33333333333333 0.00000000000000 178.490 > 37 42 Hf 0.66666666666667 0.33333333333333 0.00000000000000 178.490 > 37 43 Hf 0.00000000000000 0.66666666666667 0.00000000000000 178.490 > 37 44 Hf 0.33333333333333 0.66666666666667 0.00000000000000 178.490 > 37 45 Hf 0.66666666666667 0.66666666666667 0.00000000000000 178.490 > 37 46 Hf 0.16666666666667 0.16666666666667 0.50000000000000 178.490 > 37 47 Hf 0.50000000000000 0.16666666666667 0.50000000000000 178.490 > 37 48 Hf 0.83333333333333 0.16666666666667 0.50000000000000 178.490 > 37 49 Hf 0.16666666666667 0.50000000000000 0.50000000000000 178.490 > 37 50 Hf 0.50000000000000 0.50000000000000 0.50000000000000 178.490 > 37 51 Hf 0.83333333333333 0.50000000000000 0.50000000000000 178.490 > 37 52 Hf 0.16666666666667 0.83333333333333 0.50000000000000 178.490 > 37 53 Hf 0.50000000000000 0.83333333333333 0.50000000000000 178.490 > 37 54 Hf 0.83333333333333 0.83333333333333 0.50000000000000 178.490 > 37 55 O 0.16666666666667 0.00000000000000 0.00000000000000 15.999 > 55 56 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 55 57 O 0.83333333333333 0.00000000000000 0.00000000000000 15.999 > 55 58 O 0.16666666666667 0.33333333333333 0.00000000000000 15.999 > 55 59 O 0.50000000000000 0.33333333333333 0.00000000000000 15.999 > 55 60 O 0.83333333333333 0.33333333333333 0.00000000000000 15.999 > 55 61 O 0.16666666666667 0.66666666666667 0.00000000000000 15.999 > 55 62 O 0.50000000000000 0.66666666666667 0.00000000000000 15.999 > 55 63 O 0.83333333333333 0.66666666666667 0.00000000000000 15.999 > 55 64 O 0.00000000000000 0.16666666666667 0.00000000000000 15.999 > 64 65 O 0.33333333333333 0.16666666666667 0.00000000000000 15.999 > 64 66 O 0.66666666666667 0.16666666666667 0.00000000000000 15.999 > 64 67 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 64 68 O 0.33333333333333 0.50000000000000 0.00000000000000 15.999 > 64 69 O 0.66666666666667 0.50000000000000 0.00000000000000 15.999 > 64 70 O 0.00000000000000 0.83333333333333 0.00000000000000 15.999 > 64 71 O 0.33333333333333 0.83333333333333 0.00000000000000 15.999 > 64 72 O 0.66666666666667 0.83333333333333 0.00000000000000 15.999 > 64 73 O 0.16666666666667 0.16666666666667 0.34447339543430 15.999 > 73 74 O 0.50000000000000 0.16666666666667 0.34447339543430 15.999 > 73 75 O 0.83333333333333 0.16666666666667 0.34447339543430 15.999 > 73 76 O 0.16666666666667 0.50000000000000 0.34447339543430 15.999 > 73 77 O 0.50000000000000 0.50000000000000 0.34447339543430 15.999 > 73 78 O 0.83333333333333 0.50000000000000 0.34447339543430 15.999 > 73 79 O 0.16666666666667 0.83333333333333 0.34447339543430 15.999 > 73 80 O 0.50000000000000 0.83333333333333 0.34447339543430 15.999 > 73 81 O 0.83333333333333 0.83333333333333 0.34447339543430 15.999 > 73 82 O 0.00000000000000 0.00000000000000 0.15552660456570 15.999 > 82 83 O 0.33333333333333 0.00000000000000 0.15552660456570 15.999 > 82 84 O 0.66666666666667 0.00000000000000 0.15552660456570 15.999 > 82 85 O 0.00000000000000 0.33333333333333 0.15552660456570 15.999 > 82 86 O 0.33333333333333 0.33333333333333 0.15552660456570 15.999 > 82 87 O 0.66666666666667 0.33333333333333 0.15552660456570 15.999 > 82 88 O 0.00000000000000 0.66666666666667 0.15552660456570 15.999 > 82 89 O 0.33333333333333 0.66666666666667 0.15552660456570 15.999 > 82 90 O 0.66666666666667 0.66666666666667 0.15552660456570 15.999 > 82 91 O 0.00000000000000 0.16666666666667 0.50000000000000 15.999 > 55 92 O 0.33333333333333 0.16666666666667 0.50000000000000 15.999 > 55 93 O 0.66666666666667 0.16666666666667 0.50000000000000 15.999 > 55 94 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 55 95 O 0.33333333333333 0.50000000000000 0.50000000000000 15.999 > 55 96 O 0.66666666666667 0.50000000000000 0.50000000000000 15.999 > 55 97 O 0.00000000000000 0.83333333333333 0.50000000000000 15.999 > 55 98 O 0.33333333333333 0.83333333333333 0.50000000000000 15.999 > 55 99 O 0.66666666666667 0.83333333333333 0.50000000000000 15.999 > 55 100 O 0.16666666666667 0.00000000000000 0.50000000000000 15.999 > 64 101 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 64 102 O 0.83333333333333 0.00000000000000 0.50000000000000 15.999 > 64 103 O 0.16666666666667 0.33333333333333 0.50000000000000 15.999 > 64 104 O 0.50000000000000 0.33333333333333 0.50000000000000 15.999 > 64 105 O 0.83333333333333 0.33333333333333 0.50000000000000 15.999 > 64 106 O 0.16666666666667 0.66666666666667 0.50000000000000 15.999 > 64 107 O 0.50000000000000 0.66666666666667 0.50000000000000 15.999 > 64 108 O 0.83333333333333 0.66666666666667 0.50000000000000 15.999 > 64 109 O 0.00000000000000 0.00000000000000 0.84447339543430 15.999 > 73 110 O 0.33333333333333 0.00000000000000 0.84447339543430 15.999 > 73 111 O 0.66666666666667 0.00000000000000 0.84447339543430 15.999 > 73 112 O 0.00000000000000 0.33333333333333 0.84447339543430 15.999 > 73 113 O 0.33333333333333 0.33333333333333 0.84447339543430 15.999 > 73 114 O 0.66666666666667 0.33333333333333 0.84447339543430 15.999 > 73 115 O 0.00000000000000 0.66666666666667 0.84447339543430 15.999 > 73 116 O 0.33333333333333 0.66666666666667 0.84447339543430 15.999 > 73 117 O 0.66666666666667 0.66666666666667 0.84447339543430 15.999 > 73 118 O 0.16666666666667 0.16666666666667 0.65552660456570 15.999 > 82 119 O 0.50000000000000 0.16666666666667 0.65552660456570 15.999 > 82 120 O 0.83333333333333 0.16666666666667 0.65552660456570 15.999 > 82 121 O 0.16666666666667 0.50000000000000 0.65552660456570 15.999 > 82 122 O 0.50000000000000 0.50000000000000 0.65552660456570 15.999 > 82 123 O 0.83333333333333 0.50000000000000 0.65552660456570 15.999 > 82 124 O 0.16666666666667 0.83333333333333 0.65552660456570 15.999 > 82 125 O 0.50000000000000 0.83333333333333 0.65552660456570 15.999 > 82 126 O 0.83333333333333 0.83333333333333 0.65552660456570 15.999 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.4297298 0.0000000 0.0000000 0.0000000 4.4297298 0.0000000 0.0000000 0.0000000 4.5238779 -------------------------- Born effective charges -------------------------- 1 Ba 2.5668714 0.0000000 0.0000000 0.0000000 2.5668714 0.0000000 0.0000000 0.0000000 2.9140537 2 Ba 2.5668714 0.0000000 0.0000000 0.0000000 2.5668714 0.0000000 0.0000000 0.0000000 2.9140537 3 Hf 5.6638856 0.0000000 0.0000000 0.0000000 5.6638856 0.0000000 0.0000000 0.0000000 5.0003313 4 O -4.4598983 0.0000000 0.0000000 0.0000000 -2.0335119 0.0000000 0.0000000 0.0000000 -1.8014562 5 O -2.0335119 0.0000000 0.0000000 0.0000000 -4.4598983 0.0000000 0.0000000 0.0000000 -1.8014562 6 O -2.1521091 0.0000000 0.0000000 0.0000000 -2.1521091 0.0000000 0.0000000 0.0000000 -3.6127632 7 O -2.1521091 0.0000000 0.0000000 0.0000000 -2.1521091 0.0000000 0.0000000 0.0000000 -3.6127632 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 4 12 24 ] Grid generation matrix: [ 0 12 12 ] [ 12 0 12 ] [ 4 4 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.85, Number of G-points: 295, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/126) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.615 ( 0.000 0.000 0.000) 0.000 2.615 ( 0.000 0.000 0.000) 0.000 3.112 ( 0.000 0.000 0.000) 0.000 3.112 ( 0.000 0.000 0.000) 0.000 4.214 ( 0.000 0.000 0.000) 0.000 4.576 ( 0.000 0.000 0.000) 0.000 4.781 ( 0.000 0.000 0.000) 0.000 4.781 ( 0.000 0.000 0.000) 0.000 6.654 ( 0.000 0.000 0.000) 0.000 6.654 ( 0.000 0.000 0.000) 0.000 6.751 ( 0.000 0.000 0.000) 0.000 6.751 ( 0.000 0.000 0.000) 0.000 7.850 ( 0.000 0.000 0.000) 0.000 8.908 ( 0.000 0.000 0.000) 0.000 13.041 ( 0.000 0.000 0.000) 0.000 16.252 ( 0.000 0.000 0.000) 0.000 16.298 ( 0.000 0.000 0.000) 0.000 16.298 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/126) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( 21.565 0.000 2.319) 21.689 1.625 ( 18.941 -0.000 5.370) 19.687 2.515 ( -1.930 0.000 -2.528) 3.181 2.574 ( -0.319 0.000 -1.241) 1.281 2.980 ( 29.853 -0.000 11.901) 32.138 3.240 ( 0.619 0.000 -0.747) 0.970 3.599 ( -2.607 -0.000 0.836) 2.737 4.132 ( -3.700 0.000 -0.984) 3.828 5.270 ( 20.842 0.000 -6.821) 21.930 5.299 ( 12.046 -0.000 5.087) 13.076 5.472 ( -13.420 0.000 -7.987) 15.617 6.525 ( 18.426 0.000 -1.470) 18.485 6.949 ( 8.906 0.000 -3.915) 9.729 7.772 ( 25.493 0.000 0.892) 25.508 8.256 ( 1.590 -0.000 4.995) 5.242 9.772 ( 35.632 0.000 -20.931) 41.325 11.496 ( -2.410 -0.000 13.527) 13.740 13.233 ( -6.609 -0.000 22.676) 23.619 15.359 ( -13.484 0.000 -6.610) 15.017 16.143 ( -4.215 -0.000 0.010) 4.215 21.049 ( 43.208 0.000 -5.165) 43.516 ======================= Grid point 2 (3/126) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.195 ( 0.000 -0.000 0.000) 0.000 2.351 ( 0.000 -0.000 0.000) 0.000 2.405 ( 0.000 0.000 -0.000) 0.000 2.985 ( 0.000 0.000 -0.000) 0.000 3.006 ( 0.000 -0.000 0.000) 0.000 3.124 ( 0.000 -0.000 0.000) 0.000 3.843 ( 0.000 -0.000 0.000) 0.000 4.630 ( 0.000 -0.000 0.000) 0.000 4.692 ( -0.000 0.000 -0.000) 0.000 5.824 ( 0.000 0.000 0.000) 0.000 5.962 ( 0.000 -0.000 0.000) 0.000 7.166 ( 0.000 -0.000 0.000) 0.000 7.238 ( 0.000 -0.000 0.000) 0.000 8.423 ( 0.000 -0.000 0.000) 0.000 8.735 ( 0.000 -0.000 0.000) 0.000 10.828 ( 0.000 0.000 0.000) 0.000 11.565 ( 0.000 -0.000 0.000) 0.000 13.275 ( 0.000 0.000 0.000) 0.000 14.906 ( 0.000 -0.000 0.000) 0.000 15.972 ( 0.000 -0.000 0.000) 0.000 22.577 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 5 (4/126) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 17.991 17.991 0.000) 25.443 0.910 ( 20.459 20.459 0.000) 28.933 1.490 ( 34.401 34.401 0.000) 48.650 2.556 ( -2.577 -2.577 0.000) 3.645 2.664 ( 2.219 2.219 0.000) 3.138 3.287 ( 8.252 8.252 0.000) 11.671 3.550 ( -7.042 -7.042 0.000) 9.959 4.206 ( -0.307 -0.307 0.000) 0.434 4.708 ( 5.703 5.703 0.000) 8.065 4.948 ( 7.885 7.885 0.000) 11.152 6.213 ( 21.610 21.610 0.000) 30.562 6.244 ( -15.422 -15.422 0.000) 21.809 6.589 ( -3.294 -3.294 0.000) 4.658 6.751 ( -0.092 -0.092 0.000) 0.130 8.298 ( 17.228 17.228 0.000) 24.364 9.087 ( 8.072 8.072 0.000) 11.416 11.330 ( 3.057 3.057 0.000) 4.324 13.027 ( -0.708 -0.708 0.000) 1.001 15.949 ( -12.776 -12.776 0.000) 18.069 16.384 ( 4.482 4.482 0.000) 6.338 19.775 ( 19.660 19.660 0.000) 27.803 ======================= Grid point 6 (5/126) ======================= q-point: ( 0.00 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.992 ( 13.945 -0.376 -2.718) 14.212 2.039 ( 13.313 4.818 2.690) 14.411 2.512 ( 1.743 3.418 -0.015) 3.837 2.629 ( 0.875 3.285 -0.450) 3.430 3.106 ( -1.226 -6.980 3.124) 7.745 3.518 ( 4.914 15.674 0.987) 16.455 3.704 ( 7.387 1.989 3.157) 8.276 4.110 ( -0.224 2.627 0.989) 2.816 5.117 ( -8.206 -7.441 -9.681) 14.711 5.523 ( 14.940 -2.042 0.582) 15.091 5.841 ( 11.391 11.627 3.886) 16.735 6.761 ( 9.968 -8.708 -3.883) 13.794 6.804 ( 4.948 -23.541 -2.126) 24.149 8.203 ( 22.027 -3.331 -2.372) 22.404 8.614 ( 2.065 25.520 7.225) 26.604 10.419 ( 25.244 1.563 -9.077) 26.872 11.466 ( -1.709 -0.096 7.782) 7.968 13.127 ( -1.892 -2.769 13.064) 13.488 15.052 ( -8.511 -7.151 -5.501) 12.403 16.309 ( -2.946 22.668 0.256) 22.860 21.897 ( 33.709 6.679 -0.803) 34.374 ======================= Grid point 7 (6/126) ======================= q-point: ( 0.00 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.128 ( -6.606 -0.451 2.950) 7.249 2.291 ( -6.761 2.548 -1.963) 7.487 2.466 ( 2.644 3.882 0.865) 4.776 2.782 ( -8.704 1.287 -1.953) 9.013 3.116 ( 3.972 -1.299 -4.652) 6.253 3.408 ( 4.837 14.275 3.179) 15.404 3.881 ( 0.256 3.663 -1.771) 4.077 4.323 ( -11.654 -4.011 -5.583) 13.530 4.778 ( 6.364 -7.322 10.207) 14.081 5.786 ( -11.309 -4.294 1.341) 12.171 6.046 ( -4.085 20.801 -1.082) 21.226 6.841 ( -3.604 -26.294 1.661) 26.592 6.903 ( -5.648 -19.197 -0.873) 20.030 8.525 ( -10.494 -1.979 -1.378) 10.768 8.776 ( -1.785 21.757 -3.579) 22.122 10.731 ( -16.218 6.859 2.067) 17.730 11.513 ( 2.214 -6.237 -0.972) 6.690 13.278 ( 4.082 -3.734 -6.703) 8.691 14.849 ( 3.041 -7.481 2.190) 8.367 16.263 ( 1.941 24.372 -0.193) 24.449 22.442 ( -19.263 6.269 -0.365) 20.261 ======================= Grid point 8 (7/126) ======================= q-point: ( 0.00 -0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( -17.920 7.368 -10.535) 22.055 1.387 ( -18.003 13.829 -7.681) 23.965 2.374 ( -31.018 11.954 -10.419) 34.837 2.508 ( -2.510 -0.271 -2.095) 3.281 2.661 ( -0.881 4.325 3.306) 5.515 3.307 ( 2.558 7.087 -0.230) 7.538 3.587 ( -7.303 -1.750 0.155) 7.511 4.196 ( 2.530 -1.076 -0.004) 2.750 4.839 ( -13.398 1.292 6.149) 14.798 5.188 ( -9.518 6.094 -3.188) 11.743 5.815 ( 17.260 -0.253 3.953) 17.708 6.338 ( -10.906 14.461 8.164) 19.867 6.594 ( -3.102 -9.221 2.763) 10.114 7.094 ( -27.333 -13.191 1.529) 30.389 8.500 ( -6.895 26.354 1.848) 27.304 9.100 ( -39.201 11.265 23.586) 47.117 11.577 ( 4.794 -0.749 -11.884) 12.837 13.383 ( 13.339 -7.048 -35.746) 38.799 15.557 ( 15.428 -9.726 8.374) 20.069 16.415 ( 1.077 15.107 -0.546) 15.155 20.247 ( -43.096 13.289 11.741) 46.601 ======================= Grid point 9 (8/126) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( 15.429 15.429 0.000) 21.820 1.599 ( 13.618 13.618 0.000) 19.258 2.462 ( -1.131 -1.131 0.000) 1.599 2.628 ( 18.578 18.578 0.000) 26.274 2.762 ( 2.116 2.116 0.000) 2.993 3.336 ( -0.255 -0.255 0.000) 0.361 3.711 ( 11.830 11.830 0.000) 16.731 4.194 ( -0.369 -0.369 0.000) 0.522 4.979 ( 7.558 7.558 0.000) 10.689 5.336 ( 9.541 9.541 0.000) 13.493 5.627 ( -14.094 -14.094 0.000) 19.932 6.385 ( -6.962 -6.962 0.000) 9.846 6.749 ( 0.610 0.610 0.000) 0.863 7.187 ( 23.683 23.683 0.000) 33.493 9.018 ( 17.440 17.440 0.000) 24.663 9.460 ( 9.304 9.304 0.000) 13.159 11.466 ( 3.180 3.180 0.000) 4.498 12.982 ( -1.627 -1.627 0.000) 2.301 15.402 ( -13.040 -13.040 0.000) 18.441 16.679 ( 10.326 10.326 0.000) 14.603 20.761 ( 27.953 27.953 0.000) 39.532 ======================= Grid point 10 (9/126) ======================= q-point: ( 0.00 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.168 ( 5.514 0.842 -1.653) 5.818 2.309 ( 7.198 2.433 1.955) 7.846 2.563 ( -5.481 3.771 -0.369) 6.663 2.790 ( 7.424 -0.547 -2.380) 7.815 3.005 ( 3.060 -1.281 5.323) 6.272 3.717 ( -4.586 2.041 -7.503) 9.028 4.006 ( 7.226 10.459 2.614) 12.978 4.193 ( -1.734 9.141 8.982) 12.932 4.851 ( -5.409 -4.297 -11.728) 13.612 5.652 ( 5.807 -12.473 -1.352) 13.825 6.097 ( 9.755 -10.545 9.019) 16.962 6.296 ( 0.755 -28.590 1.662) 28.648 6.782 ( -0.867 8.414 -6.705) 10.794 8.470 ( 11.705 -5.970 -4.756) 13.974 9.175 ( 1.778 25.036 5.556) 25.707 10.821 ( 17.072 -4.171 1.749) 17.661 11.407 ( -4.719 1.393 -2.322) 5.441 13.018 ( -0.152 -6.277 9.756) 11.602 14.757 ( -4.636 -8.914 -5.122) 11.277 16.868 ( -0.110 33.632 0.167) 33.632 22.643 ( 18.494 14.367 0.071) 23.419 ======================= Grid point 11 (10/126) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 580 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.971 ( -9.542 2.971 0.773) 10.024 2.219 ( -7.617 4.640 -5.392) 10.422 2.611 ( 0.639 4.702 0.747) 4.804 2.695 ( -3.717 2.666 -2.138) 5.049 3.098 ( -0.181 -4.106 -8.198) 9.171 3.698 ( 6.067 1.822 5.633) 8.477 3.912 ( -10.011 11.560 -6.287) 16.534 4.283 ( -3.568 11.138 -1.549) 11.798 4.657 ( 4.131 -12.474 15.413) 20.254 5.404 ( -14.481 -3.821 4.276) 15.575 6.116 ( -5.640 -12.587 -7.470) 15.685 6.281 ( -4.248 -22.508 -2.226) 23.013 6.641 ( 0.028 17.107 6.483) 18.294 8.041 ( -23.915 -7.303 2.045) 25.088 9.274 ( -1.013 25.908 -4.601) 26.333 10.467 ( -24.022 8.042 -3.824) 25.619 11.453 ( 4.158 -5.549 1.440) 7.082 13.291 ( 7.649 -6.855 -10.863) 14.950 14.768 ( 6.410 -9.440 4.763) 12.365 16.876 ( -0.307 29.855 -0.683) 29.864 22.109 ( -33.633 16.218 0.674) 37.345 ======================= Grid point 13 (11/126) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.916 ( 9.003 9.003 0.000) 12.733 2.020 ( 7.659 7.659 0.000) 10.831 2.540 ( 5.268 5.268 0.000) 7.450 2.793 ( -0.863 -0.863 0.000) 1.221 2.828 ( -1.689 -1.689 0.000) 2.389 3.657 ( 9.160 9.160 0.000) 12.955 4.159 ( -1.790 -1.790 0.000) 2.532 4.173 ( 10.571 10.571 0.000) 14.950 5.167 ( -8.368 -8.368 0.000) 11.834 5.317 ( 8.984 8.984 0.000) 12.705 5.491 ( -4.222 -4.222 0.000) 5.970 6.013 ( -11.727 -11.727 0.000) 16.585 6.915 ( 8.848 8.848 0.000) 12.512 7.937 ( 12.336 12.336 0.000) 17.446 9.650 ( 13.569 13.569 0.000) 19.189 9.785 ( 6.845 6.845 0.000) 9.681 11.573 ( 2.365 2.365 0.000) 3.344 12.877 ( -3.838 -3.838 0.000) 5.428 14.942 ( -9.794 -9.794 0.000) 13.850 17.199 ( 14.932 14.932 0.000) 21.117 21.939 ( 29.587 29.587 0.000) 41.843 ======================= Grid point 14 (12/126) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.274 ( 0.910 2.953 -1.905) 3.630 2.474 ( 4.539 1.264 1.317) 4.892 2.502 ( -4.478 2.174 0.727) 5.031 2.799 ( 1.400 -3.991 -4.649) 6.286 3.157 ( 6.740 1.642 6.411) 9.446 3.588 ( -5.773 -2.664 -7.338) 9.709 3.970 ( -4.808 -8.103 9.293) 13.234 4.541 ( 0.713 9.811 -1.833) 10.006 4.777 ( -3.619 10.325 -3.862) 11.603 5.210 ( 0.825 -29.685 -1.161) 29.719 5.643 ( -0.234 -28.069 -0.817) 28.082 6.010 ( 2.968 -15.964 4.155) 16.761 7.107 ( -1.502 23.433 -0.079) 23.481 8.408 ( -1.667 -9.432 -3.009) 10.040 9.691 ( 3.695 20.866 1.093) 21.219 10.921 ( 9.479 -12.302 3.850) 16.001 11.378 ( -6.643 7.459 -9.101) 13.513 12.876 ( 1.834 -8.886 11.340) 14.523 14.513 ( -1.542 -8.794 -5.163) 10.314 17.547 ( 0.046 30.967 -0.009) 30.967 23.186 ( -0.016 20.558 -0.011) 20.558 ======================= Grid point 15 (13/126) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.903 ( -7.483 7.483 -0.885) 10.620 2.182 ( -6.492 6.492 -7.825) 12.064 2.638 ( -4.395 4.395 -5.232) 8.125 2.718 ( 0.059 -0.059 3.934) 3.935 3.032 ( 1.432 -1.432 -9.182) 9.402 3.742 ( -0.053 0.053 -0.231) 0.243 4.120 ( -6.137 6.137 -0.893) 8.724 4.153 ( -3.739 3.739 0.962) 5.375 4.634 ( 4.799 -4.799 15.254) 16.696 5.211 ( -10.445 10.445 6.231) 16.033 5.903 ( 8.393 -8.393 -9.634) 15.287 5.936 ( 9.444 -9.444 3.291) 13.755 7.024 ( -11.938 11.938 -5.031) 17.616 7.535 ( -12.536 12.536 10.851) 20.786 9.605 ( -13.903 13.903 1.978) 19.761 10.226 ( -15.754 15.754 -14.331) 26.490 11.445 ( 4.248 -4.248 3.617) 7.013 13.301 ( 8.683 -8.683 -12.159) 17.281 14.737 ( 8.961 -8.961 6.009) 14.025 17.220 ( -14.437 14.437 -0.885) 20.436 21.898 ( -31.297 31.297 1.540) 44.287 ======================= Grid point 17 (14/126) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.194 ( 5.311 5.311 0.000) 7.511 2.249 ( 4.173 4.173 0.000) 5.901 2.702 ( -3.111 -3.111 0.000) 4.399 2.784 ( -0.074 -0.074 0.000) 0.105 2.802 ( 6.407 6.407 0.000) 9.061 3.830 ( 0.116 0.116 0.000) 0.164 3.994 ( -7.209 -7.209 0.000) 10.195 4.527 ( 6.134 6.134 0.000) 8.674 4.952 ( -2.768 -2.768 0.000) 3.915 5.037 ( -15.508 -15.508 0.000) 21.931 5.455 ( -15.018 -15.018 0.000) 21.239 5.620 ( 4.587 4.587 0.000) 6.487 7.380 ( 12.276 12.276 0.000) 17.360 8.182 ( 1.179 1.179 0.000) 1.667 10.042 ( 6.334 6.334 0.000) 8.957 10.095 ( 8.525 8.525 0.000) 12.055 11.674 ( 2.632 2.632 0.000) 3.722 12.666 ( -6.518 -6.518 0.000) 9.218 14.602 ( -7.233 -7.233 0.000) 10.229 17.809 ( 14.361 14.361 0.000) 20.309 23.054 ( 24.682 24.682 0.000) 34.905 ======================= Grid point 18 (15/126) ======================= q-point: ( 0.00 -0.75 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.323 ( -1.905 3.523 -1.189) 4.178 2.396 ( -2.642 -3.239 1.915) 4.598 2.605 ( 4.029 1.649 -1.472) 4.595 2.719 ( -0.766 -4.529 -4.553) 6.467 3.272 ( 4.149 -1.289 7.410) 8.590 3.462 ( -4.331 1.543 -6.588) 8.033 3.683 ( -2.781 -7.710 14.627) 16.766 4.545 ( 1.243 -5.180 -8.470) 10.006 4.617 ( -0.628 -12.834 -4.567) 13.637 5.210 ( 11.370 3.378 5.046) 12.890 5.256 ( 7.342 -11.586 -2.435) 13.931 5.647 ( -6.593 -14.418 2.084) 15.990 7.594 ( 3.006 22.133 1.118) 22.365 8.072 ( -14.053 -7.127 -0.762) 15.775 10.127 ( 1.277 14.782 -0.410) 14.843 10.771 ( 3.973 -12.997 -4.691) 14.378 11.406 ( -6.086 7.173 -7.113) 11.794 12.767 ( 5.312 -8.397 14.396) 17.492 14.362 ( 2.327 -6.401 -5.248) 8.598 18.007 ( -6.054 18.598 0.064) 19.558 23.460 ( -15.521 22.255 0.122) 27.133 ======================= Grid point 21 (16/126) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.288 ( -1.958 -1.958 0.000) 2.769 2.381 ( 2.478 2.478 0.000) 3.504 2.590 ( -2.072 -2.072 0.000) 2.931 2.799 ( 0.290 0.290 0.000) 0.409 3.003 ( 3.380 3.380 0.000) 4.780 3.603 ( -9.644 -9.644 0.000) 13.639 3.767 ( -1.979 -1.979 0.000) 2.799 4.247 ( -15.221 -15.221 0.000) 21.526 4.837 ( 3.192 3.192 0.000) 4.514 4.897 ( -0.455 -0.455 0.000) 0.643 4.938 ( -9.260 -9.260 0.000) 13.096 5.633 ( -3.023 -3.023 0.000) 4.275 7.794 ( 7.496 7.496 0.000) 10.601 8.178 ( -0.167 -0.167 0.000) 0.237 10.297 ( 5.804 5.804 0.000) 8.209 10.342 ( 3.903 3.903 0.000) 5.519 11.766 ( 1.693 1.693 0.000) 2.394 12.392 ( -6.231 -6.231 0.000) 8.811 14.365 ( -4.311 -4.311 0.000) 6.097 18.283 ( 8.467 8.467 0.000) 11.974 23.846 ( 13.924 13.924 0.000) 19.692 ======================= Grid point 25 (17/126) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.155 ( 0.000 0.000 0.000) 0.000 2.437 ( 0.000 0.000 0.000) 0.000 2.548 ( 0.000 0.000 0.000) 0.000 2.798 ( 0.000 0.000 0.000) 0.000 3.071 ( 0.000 0.000 0.000) 0.000 3.413 ( 0.000 0.000 0.000) 0.000 3.726 ( 0.000 0.000 0.000) 0.000 3.892 ( 0.000 0.000 0.000) 0.000 4.750 ( -0.000 -0.000 0.000) 0.000 4.891 ( 0.000 0.000 0.000) 0.000 4.910 ( 0.000 0.000 0.000) 0.000 5.537 ( 0.000 0.000 0.000) 0.000 7.949 ( 0.000 0.000 0.000) 0.000 8.180 ( 0.000 0.000 0.000) 0.000 10.419 ( 0.000 0.000 0.000) 0.000 10.432 ( 0.000 0.000 0.000) 0.000 11.801 ( 0.000 0.000 0.000) 0.000 12.249 ( 0.000 0.000 0.000) 0.000 14.275 ( 0.000 0.000 0.000) 0.000 18.457 ( 0.000 0.000 0.000) 0.000 24.132 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 51 (18/126) ======================= q-point: ( 0.04 -0.04 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( -26.374 -0.000 -0.000) 26.374 0.592 ( -28.331 -0.000 -0.000) 28.331 1.110 ( -52.895 -0.000 -0.000) 52.895 2.606 ( 0.858 0.000 0.000) 0.858 2.616 ( -0.025 -0.000 -0.000) 0.025 3.142 ( -2.781 -0.000 -0.000) 2.781 3.723 ( 0.990 0.000 0.000) 0.990 4.208 ( 0.619 0.000 0.000) 0.619 4.658 ( -8.608 -0.000 -0.000) 8.608 4.842 ( -5.948 -0.000 -0.000) 5.948 5.852 ( -12.323 -0.000 -0.000) 12.323 6.370 ( 22.426 0.000 0.000) 22.426 6.700 ( -4.464 -0.000 -0.000) 4.464 6.888 ( -13.307 -0.000 -0.000) 13.307 8.057 ( -13.266 -0.000 -0.000) 13.266 9.024 ( -13.079 -0.000 -0.000) 13.079 11.264 ( -0.272 -0.000 -0.000) 0.272 13.034 ( 0.649 0.000 0.000) 0.649 16.090 ( 14.393 0.000 0.000) 14.393 16.278 ( 1.962 0.000 0.000) 1.962 19.621 ( -26.247 -0.000 -0.000) 26.247 ======================= Grid point 52 (19/126) ======================= q-point: ( 0.04 0.21 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( 19.935 -0.000 12.720) 23.647 1.207 ( 22.378 -0.000 8.377) 23.895 2.242 ( 41.093 -0.000 14.875) 43.703 2.548 ( -1.324 0.000 -3.476) 3.720 2.589 ( 0.164 0.000 -1.756) 1.764 3.204 ( 2.708 0.000 -0.226) 2.717 3.644 ( -0.385 0.000 -2.247) 2.279 4.211 ( -4.073 -0.000 1.587) 4.372 4.857 ( 18.265 0.000 -8.058) 19.964 5.072 ( 10.027 -0.000 6.297) 11.840 5.780 ( -12.912 0.000 -12.557) 18.011 6.174 ( 12.335 0.000 0.802) 12.361 6.771 ( 8.346 0.000 -5.161) 9.813 7.279 ( 22.284 0.000 1.466) 22.332 8.176 ( 7.732 0.000 -3.494) 8.485 8.955 ( 45.967 0.000 -32.596) 56.352 11.584 ( -6.712 -0.000 15.129) 16.551 13.469 ( -19.270 -0.000 42.173) 46.367 15.668 ( -16.641 0.000 -8.250) 18.574 16.222 ( -3.496 -0.000 0.012) 3.496 20.127 ( 48.043 0.000 -15.218) 50.396 ======================= Grid point 53 (20/126) ======================= q-point: ( 0.04 0.46 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.139 ( 5.887 0.000 -3.982) 7.107 2.261 ( 7.906 -0.000 1.999) 8.155 2.420 ( -0.772 0.000 -0.242) 0.809 2.764 ( 10.107 0.000 1.578) 10.229 3.152 ( -2.405 0.000 -1.348) 2.757 3.220 ( -9.980 -0.000 3.158) 10.468 3.857 ( -1.234 -0.000 1.211) 1.729 4.373 ( 15.987 -0.000 6.476) 17.249 4.875 ( -9.018 0.000 -10.186) 13.604 5.769 ( 5.306 -0.000 2.500) 5.866 5.853 ( 10.694 0.000 -4.121) 11.460 7.092 ( 7.289 -0.000 1.946) 7.544 7.189 ( 4.796 0.000 -1.727) 5.098 8.430 ( -0.557 -0.000 5.610) 5.637 8.610 ( 12.125 0.000 0.196) 12.127 10.654 ( 16.766 0.000 -3.613) 17.151 11.579 ( -1.128 -0.000 1.429) 1.821 13.317 ( -4.220 -0.000 7.490) 8.597 14.936 ( -3.101 0.000 -1.993) 3.686 15.996 ( -2.307 -0.000 0.006) 2.307 22.381 ( 19.336 0.000 0.447) 19.341 ======================= Grid point 54 (21/126) ======================= q-point: ( 0.04 -0.29 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.968 ( -15.132 0.000 -3.254) 15.477 2.012 ( -16.132 -0.000 3.582) 16.525 2.471 ( 2.330 -0.000 1.357) 2.696 2.593 ( -3.636 -0.000 -0.308) 3.649 3.226 ( 1.886 -0.000 1.005) 2.138 3.305 ( 0.307 0.000 -3.543) 3.557 3.688 ( -13.504 0.000 -6.173) 14.849 4.085 ( -0.298 -0.000 0.596) 0.667 5.214 ( 11.107 -0.000 5.100) 12.222 5.536 ( -11.054 0.000 -3.603) 11.626 5.681 ( -17.091 -0.000 5.657) 18.003 6.864 ( -14.683 -0.000 2.019) 14.822 7.114 ( -7.136 -0.000 2.760) 7.651 8.257 ( -21.598 -0.000 -0.549) 21.605 8.278 ( -1.325 0.000 -7.235) 7.355 10.393 ( -25.982 -0.000 14.387) 29.699 11.469 ( 0.748 0.000 -11.779) 11.803 13.155 ( 1.631 0.000 -13.347) 13.446 15.135 ( 8.737 -0.000 5.188) 10.161 16.060 ( 3.834 0.000 -0.008) 3.834 21.833 ( -33.822 -0.000 0.915) 33.834 ======================= Grid point 56 (22/126) ======================= q-point: ( 0.04 0.21 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.646 ( 19.241 3.195 1.740) 19.582 1.736 ( 16.418 8.946 5.221) 19.412 2.479 ( 0.535 -1.107 -0.392) 1.290 2.654 ( -1.346 5.268 -2.388) 5.938 2.984 ( 19.705 -0.456 9.995) 22.100 3.302 ( 5.084 6.661 2.223) 8.670 3.671 ( 1.044 7.600 -0.414) 7.683 4.145 ( -2.502 1.164 -0.765) 2.864 5.142 ( 13.608 -4.756 -4.451) 15.087 5.310 ( 0.445 -4.361 -9.099) 10.100 5.640 ( 4.000 11.641 7.157) 14.238 6.547 ( 10.674 1.968 -4.759) 11.851 6.692 ( 5.792 -18.685 -2.829) 19.766 7.681 ( 28.843 -6.380 -2.445) 29.641 8.581 ( 1.980 26.420 4.633) 26.896 9.830 ( 33.028 4.246 -13.654) 35.991 11.505 ( -2.507 0.733 9.483) 9.836 13.201 ( -5.788 -2.985 20.872) 21.865 15.267 ( -12.801 -7.961 -6.858) 16.561 16.371 ( -2.917 20.028 0.435) 20.244 21.120 ( 42.296 7.879 -4.282) 43.236 ======================= Grid point 57 (23/126) ======================= q-point: ( 0.04 -0.54 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.197 ( 0.000 0.271 0.000) 0.271 2.382 ( 0.000 2.820 0.000) 2.820 2.414 ( 0.000 1.113 0.000) 1.113 2.914 ( 0.000 -4.042 -0.000) 4.042 3.043 ( 0.000 3.480 0.000) 3.480 3.351 ( 0.000 16.460 0.000) 16.460 3.873 ( 0.000 4.618 0.000) 4.618 4.480 ( 0.000 -11.561 0.000) 11.561 4.680 ( -0.000 -1.327 0.000) 1.327 5.907 ( 0.000 -5.856 0.000) 5.856 6.082 ( 0.000 21.994 0.000) 21.994 6.877 ( 0.000 -28.386 0.000) 28.386 6.962 ( 0.000 -19.840 0.000) 19.840 8.617 ( 0.000 4.801 0.000) 4.801 8.808 ( 0.000 15.170 0.000) 15.170 10.902 ( 0.000 6.937 0.000) 6.937 11.485 ( 0.000 -7.737 0.000) 7.737 13.238 ( 0.000 -3.634 0.000) 3.634 14.819 ( 0.000 -7.463 0.000) 7.463 16.243 ( 0.000 24.796 0.000) 24.796 22.638 ( 0.000 6.185 0.000) 6.185 ======================= Grid point 60 (24/126) ======================= q-point: ( 0.04 -0.04 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( 9.410 23.347 -0.000) 25.172 1.312 ( 14.461 19.486 -0.000) 24.265 2.249 ( 15.405 36.888 -0.000) 39.976 2.509 ( -3.401 -1.989 -0.000) 3.940 2.692 ( 4.424 0.433 0.000) 4.446 3.306 ( 6.766 -2.975 0.000) 7.391 3.594 ( -3.652 6.509 -0.000) 7.464 4.191 ( 0.398 -1.375 0.000) 1.432 4.891 ( 0.994 12.253 -0.000) 12.293 5.159 ( 8.636 13.363 -0.000) 15.911 5.848 ( -6.829 -20.243 0.000) 21.364 6.444 ( 22.846 6.706 0.000) 23.810 6.616 ( -15.055 4.093 -0.000) 15.602 7.112 ( -10.250 28.878 -0.000) 30.643 8.519 ( 25.477 3.823 0.000) 25.762 9.433 ( -1.597 25.409 -0.000) 25.459 11.363 ( 6.532 0.696 0.000) 6.569 13.009 ( -0.968 -0.933 -0.000) 1.345 15.642 ( -9.816 -16.222 0.000) 18.961 16.410 ( 14.804 -1.066 0.000) 14.842 20.375 ( 9.985 36.980 -0.000) 38.305 ======================= Grid point 61 (25/126) ======================= q-point: ( 0.04 0.21 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.003 ( 10.858 1.982 -2.307) 11.276 2.136 ( 9.997 4.272 3.385) 11.386 2.589 ( 5.392 3.968 1.382) 6.836 2.701 ( -2.120 3.112 -1.218) 3.958 2.972 ( 0.825 -5.756 5.174) 7.783 3.730 ( 7.411 2.941 3.176) 8.583 3.889 ( 0.349 15.287 -5.604) 16.285 4.206 ( 0.897 7.410 6.073) 9.622 4.959 ( -5.682 -7.619 -15.554) 18.228 5.462 ( 12.618 -3.609 -1.563) 13.217 5.908 ( 8.449 -8.075 12.365) 17.015 6.281 ( 0.730 -25.364 -0.903) 25.390 6.759 ( 2.443 10.676 -5.277) 12.157 8.130 ( 21.597 -3.522 -6.830) 22.923 9.162 ( -0.184 27.389 6.790) 28.218 10.411 ( 23.475 -2.941 2.034) 23.746 11.476 ( -2.498 1.315 -1.031) 3.005 13.049 ( -2.702 -4.816 12.610) 13.766 14.883 ( -7.973 -9.164 -6.055) 13.573 16.865 ( 0.691 29.880 0.450) 29.892 22.122 ( 32.244 16.063 -0.614) 36.029 ======================= Grid point 62 (26/126) ======================= q-point: ( 0.04 -0.54 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.140 ( -6.596 1.853 1.127) 6.944 2.347 ( -5.416 2.880 -2.103) 6.485 2.547 ( 4.407 3.550 1.412) 5.832 2.790 ( -4.050 -1.019 -2.425) 4.830 3.114 ( -1.276 1.315 -6.384) 6.641 3.593 ( 3.818 1.737 5.143) 6.637 4.072 ( -5.380 9.182 -3.553) 11.220 4.305 ( 0.201 8.935 -0.319) 8.943 4.627 ( -0.076 -7.516 9.031) 11.750 5.621 ( -6.873 -12.767 1.678) 14.596 6.215 ( -3.525 -25.700 -2.171) 26.032 6.387 ( -6.299 -19.187 -7.814) 21.653 6.628 ( 1.767 16.974 8.461) 19.048 8.416 ( -12.850 -7.666 0.464) 14.970 9.267 ( 0.970 24.653 -3.880) 24.975 10.875 ( -16.260 5.312 -4.025) 17.573 11.360 ( 5.317 -7.402 2.584) 9.473 13.176 ( 3.783 -6.122 -4.784) 8.642 14.673 ( 3.065 -9.463 2.316) 10.213 16.872 ( 0.383 33.585 -0.279) 33.588 22.645 ( -18.685 14.160 -0.146) 23.444 ======================= Grid point 63 (27/126) ======================= q-point: ( 0.04 -0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( -12.611 12.611 -5.702) 18.724 1.661 ( -12.951 12.951 -6.455) 19.420 2.457 ( -0.354 0.354 0.339) 0.605 2.733 ( -2.387 2.387 3.138) 4.609 2.744 ( -16.161 16.161 -11.658) 25.656 3.357 ( -1.278 1.278 -2.640) 3.200 3.724 ( -11.920 11.920 -1.247) 16.903 4.172 ( 1.305 -1.305 2.485) 3.095 4.936 ( -8.185 8.185 5.009) 12.613 5.236 ( 1.964 -1.964 7.895) 8.370 5.747 ( 3.487 -3.487 -9.908) 11.067 6.321 ( 5.043 -5.043 6.425) 9.600 6.750 ( -0.757 0.757 -0.053) 1.072 7.060 ( -21.741 21.741 11.047) 32.670 9.004 ( -17.441 17.441 1.494) 24.710 9.375 ( -19.435 19.435 6.621) 28.272 11.554 ( 1.513 -1.513 -6.048) 6.415 13.238 ( 6.678 -6.678 -25.082) 26.802 15.322 ( 12.649 -12.649 7.912) 19.560 16.688 ( -10.366 10.366 -0.888) 14.686 20.694 ( -30.491 30.491 6.372) 43.588 ======================= Grid point 64 (28/126) ======================= q-point: ( 0.04 -0.04 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( 7.235 16.323 -0.000) 17.854 1.863 ( 8.166 12.649 -0.000) 15.056 2.473 ( 1.372 2.624 -0.000) 2.961 2.769 ( 3.190 -1.443 0.000) 3.501 2.872 ( -2.064 5.349 -0.000) 5.733 3.445 ( 10.853 11.089 -0.000) 15.516 3.917 ( 13.794 7.205 0.000) 15.562 4.167 ( 0.617 -2.314 0.000) 2.395 5.188 ( 3.378 12.802 -0.000) 13.240 5.350 ( -8.809 -12.293 0.000) 15.123 5.547 ( -0.303 11.031 -0.000) 11.036 6.308 ( -17.941 -1.654 -0.000) 18.017 6.747 ( 7.722 1.771 0.000) 7.923 7.736 ( 6.261 26.930 -0.000) 27.648 9.116 ( 29.755 -1.736 0.000) 29.805 9.882 ( -6.721 26.431 -0.000) 27.272 11.498 ( 5.276 0.352 0.000) 5.288 12.947 ( -2.982 -1.765 -0.000) 3.466 15.148 ( -10.288 -11.645 0.000) 15.539 16.817 ( 22.391 3.925 0.000) 22.732 21.429 ( 19.721 36.113 -0.000) 41.147 ======================= Grid point 65 (29/126) ======================= q-point: ( 0.04 0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.210 ( 5.091 3.132 -1.168) 6.091 2.354 ( 6.698 1.911 2.611) 7.439 2.612 ( -5.314 0.974 -0.854) 5.470 2.758 ( 2.718 -2.196 -3.350) 4.841 3.011 ( 7.115 1.675 8.556) 11.253 3.701 ( -5.057 -1.917 -7.869) 9.548 4.050 ( -2.719 -1.499 5.160) 6.022 4.481 ( 4.963 7.733 0.589) 9.207 4.816 ( -0.849 2.694 -10.283) 10.664 5.270 ( -6.074 -22.745 0.211) 23.543 5.689 ( -4.216 -25.579 -0.535) 25.929 5.874 ( 9.795 -12.034 6.503) 16.824 7.133 ( -0.295 21.418 -0.458) 21.425 8.325 ( 9.256 -7.771 -5.647) 13.340 9.651 ( -0.039 21.979 4.740) 22.485 10.669 ( 15.556 -9.808 6.608) 19.541 11.476 ( -3.209 4.513 -9.076) 10.632 12.879 ( -1.878 -7.247 12.081) 14.212 14.575 ( -4.607 -8.914 -5.995) 11.689 17.521 ( 2.775 29.446 0.064) 29.576 23.010 ( 17.001 21.572 -0.087) 27.466 ======================= Grid point 66 (30/126) ======================= q-point: ( 0.04 -0.54 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.065 ( -8.028 6.055 -0.006) 10.055 2.301 ( -5.365 3.602 -5.704) 8.619 2.667 ( 2.887 0.666 1.219) 3.203 2.718 ( -1.657 -0.793 -2.457) 3.067 3.061 ( -4.123 1.144 -9.231) 10.175 3.674 ( 5.714 -2.828 6.529) 9.126 4.080 ( 1.422 3.134 3.438) 4.865 4.347 ( -8.193 -6.631 0.433) 10.549 4.615 ( -1.932 8.338 7.993) 11.711 5.366 ( -0.959 1.787 2.894) 3.534 5.772 ( 4.712 -16.599 0.306) 17.258 5.833 ( -1.633 -21.044 -5.440) 21.797 7.123 ( -0.878 25.103 -1.254) 25.150 7.907 ( -20.124 -5.516 5.895) 21.683 9.751 ( -1.643 20.826 -1.661) 20.957 10.554 ( -16.185 0.302 -15.899) 22.689 11.371 ( 3.156 -1.958 7.134) 8.043 13.146 ( 6.503 -7.179 -6.569) 11.704 14.581 ( 6.452 -8.945 4.165) 11.790 17.430 ( -6.967 23.837 -0.423) 24.838 22.528 ( -29.309 24.605 0.550) 38.272 ======================= Grid point 68 (31/126) ======================= q-point: ( 0.04 -0.04 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.091 ( 4.382 8.007 -0.000) 9.128 2.175 ( 3.459 7.650 -0.000) 8.396 2.674 ( 5.308 6.217 -0.000) 8.175 2.747 ( -0.056 -1.911 0.000) 1.912 2.815 ( -3.347 0.400 -0.000) 3.371 3.791 ( 3.651 3.863 -0.000) 5.315 4.089 ( -2.434 -5.001 0.000) 5.562 4.342 ( 13.362 6.877 0.000) 15.028 5.033 ( -5.180 -5.096 -0.000) 7.267 5.368 ( -13.885 -5.204 -0.000) 14.828 5.557 ( -1.643 11.789 -0.000) 11.903 5.818 ( -20.956 -7.849 -0.000) 22.378 7.075 ( 16.165 6.067 0.000) 17.266 8.190 ( -1.306 12.043 -0.000) 12.114 9.613 ( 24.789 -3.239 0.000) 25.000 10.215 ( -8.642 22.183 -0.000) 23.807 11.599 ( 4.715 0.229 0.000) 4.721 12.799 ( -6.446 -3.751 -0.000) 7.457 14.765 ( -8.784 -7.637 -0.000) 11.639 17.421 ( 24.272 7.485 0.000) 25.400 22.542 ( 24.396 28.355 -0.000) 37.406 ======================= Grid point 69 (32/126) ======================= q-point: ( 0.04 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.318 ( 1.064 0.563 -0.208) 1.221 2.464 ( 0.556 -1.583 -0.601) 1.782 2.539 ( -0.393 1.022 1.875) 2.172 2.735 ( -0.316 -2.097 -5.010) 5.440 3.173 ( 5.461 -0.079 8.970) 10.502 3.554 ( -4.820 -0.396 -7.357) 8.804 3.805 ( -8.295 -8.043 12.092) 16.725 4.527 ( 0.244 -11.927 -12.252) 17.100 4.612 ( 1.462 -20.439 -5.764) 21.286 5.054 ( 3.050 6.522 7.080) 10.098 5.177 ( 0.376 -13.658 -0.898) 13.693 5.726 ( -1.132 -12.288 1.934) 12.490 7.563 ( 0.304 20.814 1.590) 20.877 8.236 ( -2.206 -7.029 -2.353) 7.734 10.066 ( 2.986 16.162 0.473) 16.443 10.675 ( 6.812 -11.310 1.725) 13.315 11.505 ( -3.778 4.758 -10.873) 12.456 12.710 ( 0.498 -7.295 15.871) 17.474 14.350 ( -1.157 -7.119 -6.252) 9.545 18.068 ( -0.122 20.278 -0.004) 20.278 23.623 ( -0.161 21.458 -0.011) 21.459 ======================= Grid point 72 (33/126) ======================= q-point: ( 0.04 -0.04 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.283 ( 2.108 3.224 -0.000) 3.852 2.349 ( 1.063 5.810 -0.000) 5.906 2.621 ( -0.991 -4.727 0.000) 4.830 2.795 ( -0.487 0.738 -0.000) 0.884 2.939 ( 2.981 6.921 -0.000) 7.536 3.795 ( -0.862 -3.557 0.000) 3.660 3.811 ( -9.812 -10.317 0.000) 14.238 4.620 ( -12.890 2.086 -0.000) 13.058 4.806 ( -6.244 -5.132 -0.000) 8.083 4.907 ( -1.086 -2.439 0.000) 2.670 5.229 ( -19.118 -6.896 -0.000) 20.323 5.694 ( -3.431 2.312 -0.000) 4.138 7.526 ( 17.986 2.707 0.000) 18.189 8.243 ( -6.103 3.792 -0.000) 7.185 10.009 ( 18.070 0.157 0.000) 18.070 10.425 ( -7.454 14.532 -0.000) 16.332 11.699 ( 4.866 -0.346 0.000) 4.878 12.551 ( -9.009 -4.461 -0.000) 10.053 14.481 ( -7.020 -4.645 -0.000) 8.417 18.011 ( 18.865 6.062 0.000) 19.815 23.468 ( 22.294 15.113 0.000) 26.934 ======================= Grid point 73 (34/126) ======================= q-point: ( 0.04 -0.79 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.284 ( 2.915 -2.915 5.584) 6.941 2.424 ( -2.814 2.814 -3.086) 5.036 2.586 ( 3.385 -3.385 1.888) 5.146 2.688 ( -1.331 1.331 -6.426) 6.696 3.221 ( 3.102 -3.102 8.442) 9.513 3.530 ( -3.808 3.808 -9.422) 10.853 3.595 ( 0.816 -0.816 16.440) 16.481 4.231 ( 14.069 -14.069 0.405) 19.901 4.555 ( 2.092 -2.092 -19.990) 20.208 4.968 ( 9.591 -9.591 -0.557) 13.575 5.335 ( 4.407 -4.407 12.188) 13.690 5.466 ( -1.549 1.549 -3.166) 3.851 7.910 ( -3.425 3.425 4.248) 6.442 8.015 ( -6.544 6.544 -3.598) 9.929 10.336 ( -4.698 4.698 0.120) 6.644 10.559 ( 6.665 -6.665 -3.224) 9.962 11.513 ( -3.613 3.613 -10.749) 11.902 12.637 ( 4.334 -4.334 18.369) 19.365 14.263 ( 3.258 -3.258 -6.376) 7.867 18.277 ( -8.596 8.596 0.088) 12.157 23.841 ( -14.152 14.152 0.089) 20.015 ======================= Grid point 75 (35/126) ======================= q-point: ( 0.04 -0.29 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.175 ( -1.266 4.127 1.808) 4.681 2.260 ( 2.373 8.900 -1.385) 9.315 2.476 ( 4.309 -4.007 0.180) 5.887 2.782 ( 0.908 12.103 1.662) 12.250 3.057 ( -3.788 -3.000 -1.854) 5.175 3.466 ( 18.482 -5.504 2.617) 19.461 3.870 ( 0.178 4.646 0.720) 4.705 4.178 ( -2.361 7.023 -8.446) 11.235 4.940 ( -4.150 -9.259 6.460) 12.028 5.783 ( -0.514 10.175 -1.837) 10.353 6.019 ( 10.332 5.497 -1.064) 11.752 6.879 ( -27.173 2.287 1.279) 27.299 6.927 ( -14.788 6.110 3.526) 16.385 8.528 ( 3.709 9.794 1.865) 10.637 8.692 ( 18.124 5.834 -5.268) 19.755 10.832 ( 1.850 15.284 8.306) 17.493 11.426 ( -2.253 -2.294 -8.021) 8.641 13.121 ( -3.661 1.336 -8.301) 9.170 14.921 ( -6.997 -4.632 4.374) 9.462 16.260 ( 24.193 -1.771 -0.097) 24.257 22.436 ( 6.400 19.073 -0.219) 20.119 ======================= Grid point 76 (36/126) ======================= q-point: ( 0.04 -0.04 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.226 ( -5.798 -2.923 -0.000) 6.493 2.455 ( -1.601 4.838 -0.000) 5.096 2.535 ( 1.185 -3.320 0.000) 3.525 2.792 ( 0.371 -1.033 0.000) 1.098 3.073 ( -0.116 3.479 -0.000) 3.481 3.460 ( -4.962 -4.296 -0.000) 6.563 3.711 ( 1.229 -3.673 0.000) 3.873 4.084 ( -18.366 -0.438 -0.000) 18.371 4.808 ( -3.761 -2.871 -0.000) 4.732 4.929 ( -5.775 2.554 -0.000) 6.314 4.942 ( -1.576 7.706 -0.000) 7.866 5.565 ( -3.397 -3.826 0.000) 5.116 7.864 ( 10.036 1.373 0.000) 10.129 8.173 ( -1.264 -2.683 0.000) 2.966 10.328 ( 9.623 2.592 0.000) 9.966 10.486 ( -6.116 4.691 -0.000) 7.708 11.763 ( 3.728 -2.098 0.000) 4.278 12.322 ( -6.924 -0.264 -0.000) 6.930 14.313 ( -3.714 -0.789 -0.000) 3.797 18.364 ( 9.410 -0.192 0.000) 9.412 23.990 ( 13.626 -0.187 0.000) 13.627 ======================= Grid point 80 (37/126) ======================= q-point: ( 0.04 -0.29 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.219 ( 2.297 -0.881 0.718) 2.563 2.430 ( 2.297 4.855 -1.485) 5.572 2.451 ( 2.990 -4.636 -0.117) 5.517 2.881 ( -3.836 1.295 4.419) 5.993 3.111 ( 2.634 6.771 -2.037) 7.545 3.616 ( 2.617 -4.965 6.177) 8.346 4.110 ( 7.807 2.850 -1.679) 8.479 4.157 ( 5.311 -1.345 -10.854) 12.158 4.732 ( -0.831 -6.515 6.816) 9.465 5.697 ( -16.834 -1.252 0.729) 16.896 6.239 ( -26.424 2.227 -0.986) 26.536 6.339 ( -11.947 4.882 -7.809) 15.084 6.715 ( 6.500 -5.622 6.673) 10.881 8.585 ( -7.370 -0.535 3.413) 8.140 9.235 ( 24.097 4.005 -1.766) 24.491 11.087 ( 0.451 8.039 0.833) 8.094 11.280 ( -2.427 -6.810 1.013) 7.301 13.051 ( -8.080 3.629 -7.215) 11.424 14.693 ( -8.912 -1.712 4.075) 9.947 16.868 ( 34.715 0.208 0.028) 34.716 22.836 ( 13.699 0.267 0.013) 13.701 ======================= Grid point 84 (38/126) ======================= q-point: ( 0.04 0.71 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.222 ( 5.297 -5.999 1.252) 8.100 2.432 ( 0.792 -1.314 1.203) 1.950 2.567 ( 2.049 3.624 -1.102) 4.307 2.814 ( -4.088 0.102 5.083) 6.524 3.257 ( 1.963 2.233 0.425) 3.003 3.492 ( -3.703 -2.436 0.956) 4.535 3.894 ( -12.335 -1.663 -11.684) 17.071 4.509 ( 7.996 -3.635 3.868) 9.598 4.671 ( 10.573 -6.511 0.115) 12.418 5.280 ( -16.802 4.503 -0.378) 17.399 5.674 ( -24.586 2.976 0.375) 24.768 5.986 ( -19.700 -4.641 -0.869) 20.258 7.098 ( 26.243 0.894 -0.736) 26.268 8.248 ( -9.866 -14.078 1.486) 17.255 9.769 ( 20.455 2.887 0.985) 20.681 11.035 ( -11.311 -0.381 6.107) 12.860 11.232 ( 8.708 -5.147 1.223) 10.189 12.962 ( -10.577 6.844 -8.944) 15.450 14.512 ( -8.285 1.474 3.903) 9.277 17.524 ( 29.064 -2.454 0.083) 29.167 23.007 ( 21.259 -17.375 -0.039) 27.456 ======================= Grid point 87 (39/126) ======================= q-point: ( 0.04 0.46 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.946 ( -0.179 -10.932 -1.586) 11.048 2.116 ( 5.191 -10.649 5.273) 12.967 2.499 ( 5.538 0.060 -1.879) 5.848 2.639 ( 2.307 -4.533 2.089) 5.499 3.181 ( -3.028 2.474 4.783) 6.178 3.503 ( 12.167 2.982 -1.778) 12.652 3.818 ( -0.667 -8.714 7.560) 11.556 4.123 ( 4.738 -5.065 0.321) 6.943 4.906 ( -11.124 6.687 -12.537) 18.045 5.478 ( -3.255 -18.639 -4.830) 19.528 5.917 ( 21.198 -8.208 3.586) 23.013 6.726 ( -14.329 -8.618 0.107) 16.721 6.758 ( -22.683 -7.358 -1.820) 23.916 8.183 ( -6.278 -22.710 0.246) 23.563 8.747 ( 24.674 -1.769 6.577) 25.596 10.278 ( 9.079 -28.367 -5.254) 30.245 11.559 ( -4.182 2.259 1.634) 5.026 13.407 ( -4.354 8.969 14.590) 17.671 14.946 ( -7.691 6.757 -4.598) 11.223 16.316 ( 23.095 3.159 0.433) 23.314 21.880 ( 6.865 -35.907 -0.847) 36.567 ======================= Grid point 88 (40/126) ======================= q-point: ( 0.04 0.71 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.213 ( 7.037 -7.037 0.850) 9.989 2.416 ( -1.878 1.878 0.577) 2.718 2.642 ( 0.419 -0.419 2.505) 2.574 2.745 ( -3.479 3.479 4.038) 6.365 3.284 ( 3.384 -3.384 4.399) 6.501 3.446 ( -3.726 3.726 -5.391) 7.539 3.717 ( -6.460 6.460 -14.127) 16.823 4.507 ( 4.676 -4.676 10.041) 12.023 4.638 ( -0.824 0.824 -1.318) 1.759 5.404 ( 2.741 -2.741 -7.669) 8.593 5.456 ( -12.502 12.502 0.881) 17.703 5.560 ( -9.280 9.280 3.469) 13.575 7.642 ( 11.671 -11.671 4.441) 17.093 7.733 ( 5.562 -5.562 -4.823) 9.227 10.050 ( 9.530 -9.530 -0.854) 13.504 10.873 ( -5.168 5.168 14.162) 15.936 11.270 ( 6.327 -6.327 -1.426) 9.061 12.922 ( -9.875 9.875 -10.200) 17.294 14.440 ( -5.334 5.334 3.822) 8.456 17.812 ( 13.773 -13.773 0.040) 19.479 23.037 ( 25.070 -25.070 -0.240) 35.455 ======================= Grid point 91 (41/126) ======================= q-point: ( 0.04 0.46 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.779 ( 4.682 -9.121 3.024) 10.689 2.040 ( 7.753 -9.989 8.456) 15.211 2.542 ( 4.655 -4.890 3.474) 7.593 2.680 ( 3.596 -0.275 -4.588) 5.835 3.099 ( -4.524 -0.291 9.766) 10.767 3.649 ( 10.156 -12.160 9.895) 18.680 3.847 ( 12.750 3.857 -3.332) 13.731 4.148 ( 1.993 -8.541 -1.730) 8.939 4.815 ( -11.194 10.985 -13.692) 20.820 5.078 ( 1.456 -15.983 -8.215) 18.030 6.013 ( 0.462 -4.289 10.484) 11.336 6.209 ( -16.794 -2.903 -2.580) 17.238 6.660 ( 17.613 2.640 -3.507) 18.152 7.479 ( -4.753 -31.072 -4.714) 31.785 9.200 ( 24.982 -6.914 1.193) 25.948 9.917 ( 15.561 -30.316 1.997) 34.135 11.535 ( -4.403 4.056 -0.138) 5.988 13.485 ( -9.237 11.649 18.543) 23.767 14.932 ( -10.081 9.784 -7.143) 15.760 16.843 ( 22.474 -3.487 1.119) 22.770 21.346 ( 22.102 -40.481 -2.982) 46.218 ======================= Grid point 98 (42/126) ======================= q-point: ( 0.04 0.21 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( 12.549 -12.549 18.848) 25.888 1.020 ( 18.278 -18.278 10.953) 28.074 1.695 ( 29.564 -29.564 20.959) 46.769 2.530 ( -1.950 1.950 -2.563) 3.764 2.626 ( 2.366 -2.366 -4.029) 5.237 3.295 ( 8.329 -8.329 0.728) 11.802 3.478 ( -1.902 1.902 -5.348) 5.986 4.253 ( -3.441 3.441 3.053) 5.744 4.642 ( 6.110 -6.110 -7.385) 11.366 5.015 ( 7.332 -7.332 7.051) 12.539 5.976 ( 23.010 -23.010 -18.353) 37.360 6.204 ( -14.360 14.360 -4.184) 20.735 6.595 ( -0.948 0.948 -1.694) 2.161 6.758 ( -0.570 0.570 0.668) 1.048 8.268 ( 38.715 -38.715 -44.488) 70.546 8.285 ( 17.140 -17.140 -1.310) 24.275 11.691 ( -5.845 5.845 11.179) 13.903 13.794 ( -28.126 28.126 60.897) 72.737 15.849 ( -12.246 12.246 -9.660) 19.831 16.388 ( 4.636 -4.636 0.399) 6.569 19.452 ( 33.691 -33.691 -25.416) 54.001 ======================= Grid point 101 (43/126) ======================= q-point: ( 0.08 -0.08 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( -27.064 -0.000 -0.000) 27.064 1.125 ( -24.440 -0.000 -0.000) 24.440 2.091 ( -43.951 -0.000 -0.000) 43.951 2.580 ( 1.704 0.000 0.000) 1.704 2.610 ( 0.778 0.000 0.000) 0.778 3.206 ( -3.008 -0.000 -0.000) 3.008 3.679 ( 3.409 0.000 0.000) 3.409 4.186 ( 1.737 0.000 0.000) 1.737 4.929 ( -17.897 -0.000 -0.000) 17.897 5.011 ( -10.499 -0.000 -0.000) 10.499 5.912 ( 21.387 0.000 0.000) 21.387 6.175 ( -18.574 -0.000 -0.000) 18.574 6.824 ( -7.531 -0.000 -0.000) 7.531 7.261 ( -22.832 -0.000 -0.000) 22.832 8.209 ( -2.094 -0.000 -0.000) 2.094 9.453 ( -27.595 -0.000 -0.000) 27.595 11.274 ( -0.666 -0.000 -0.000) 0.666 13.019 ( 0.731 0.000 0.000) 0.731 15.753 ( 17.553 0.000 0.000) 17.553 16.222 ( 3.496 0.000 0.000) 3.496 20.297 ( -38.693 -0.000 -0.000) 38.693 ======================= Grid point 102 (44/126) ======================= q-point: ( 0.08 0.17 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( 22.269 -0.000 14.436) 26.539 0.820 ( 18.048 -0.000 21.668) 28.200 1.380 ( 40.234 -0.000 28.128) 49.091 2.568 ( -0.648 0.000 -4.104) 4.155 2.583 ( 0.514 0.000 -3.502) 3.539 3.146 ( 2.531 0.000 0.360) 2.556 3.545 ( 13.401 0.000 -11.072) 17.383 4.319 ( -8.139 -0.000 6.002) 10.113 4.584 ( 8.259 0.000 -7.963) 11.472 4.910 ( 5.707 -0.000 7.076) 9.091 5.610 ( 24.754 0.000 -16.682) 29.851 6.357 ( -20.206 -0.000 -2.704) 20.386 6.627 ( 5.600 0.000 -6.426) 8.524 6.922 ( 12.322 -0.000 2.266) 12.528 7.683 ( 58.327 0.000 -47.103) 74.971 8.088 ( 23.700 0.000 -4.740) 24.169 11.762 ( -9.791 -0.000 7.906) 12.584 14.244 ( -69.094 -0.000 75.313) 102.206 15.988 ( -13.647 0.000 -9.703) 16.745 16.278 ( -1.962 -0.000 0.012) 1.962 19.056 ( 64.113 0.000 -36.501) 73.775 ======================= Grid point 103 (45/126) ======================= q-point: ( 0.08 0.42 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 326 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.955 ( 11.814 0.000 -2.014) 11.985 2.051 ( 12.644 -0.000 5.508) 13.792 2.433 ( -0.628 0.000 -2.752) 2.823 2.615 ( 4.769 -0.000 2.218) 5.259 3.201 ( -2.000 0.000 -1.608) 2.566 3.382 ( -5.240 -0.000 4.586) 6.963 3.833 ( 8.530 -0.000 8.268) 11.880 4.078 ( 7.684 0.000 0.129) 7.685 5.047 ( -8.674 0.000 -12.772) 15.439 5.542 ( 19.751 0.000 -8.141) 21.363 5.621 ( 9.111 -0.000 4.994) 10.390 6.879 ( 13.614 -0.000 3.674) 14.101 7.052 ( 8.491 0.000 -3.429) 9.157 8.266 ( 21.364 0.000 0.391) 21.367 8.432 ( 0.868 -0.000 8.439) 8.483 10.173 ( 30.689 0.000 -8.445) 31.829 11.603 ( -1.268 -0.000 2.247) 2.580 13.453 ( -9.631 -0.000 16.101) 18.762 15.037 ( -7.042 0.000 -4.200) 8.200 16.060 ( -3.837 -0.000 0.011) 3.837 21.814 ( 36.414 0.000 -0.957) 36.426 ======================= Grid point 104 (46/126) ======================= q-point: ( 0.08 -0.33 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.196 ( -2.412 -0.000 1.855) 3.043 2.229 ( -10.624 -0.000 -1.256) 10.698 2.423 ( 2.424 0.000 0.106) 2.426 2.770 ( -13.300 -0.000 1.876) 13.432 3.173 ( 3.031 -0.000 0.824) 3.141 3.185 ( 8.660 0.000 -0.683) 8.686 3.877 ( -3.524 -0.000 3.106) 4.697 4.212 ( -11.391 0.000 -9.649) 14.928 4.992 ( 11.210 -0.000 2.755) 11.544 5.725 ( -7.321 0.000 -1.986) 7.585 5.936 ( -7.759 -0.000 3.958) 8.710 7.101 ( -8.534 -0.000 2.461) 8.881 7.222 ( -3.404 -0.000 1.618) 3.769 8.325 ( -3.468 0.000 -5.065) 6.139 8.605 ( -12.317 -0.000 -0.323) 12.321 10.804 ( -14.216 -0.000 12.193) 18.729 11.454 ( 0.642 0.000 -11.719) 11.736 13.159 ( -1.928 0.000 -7.802) 8.036 15.003 ( 4.587 -0.000 4.065) 6.129 15.996 ( 2.302 0.000 -0.004) 2.302 22.374 ( -19.134 -0.000 -0.275) 19.136 ======================= Grid point 110 (47/126) ======================= q-point: ( 0.08 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.745 ( 14.024 6.652 0.400) 15.527 1.912 ( 12.006 7.999 5.023) 15.276 2.490 ( 3.260 2.231 1.872) 4.372 2.746 ( -1.079 3.332 -2.425) 4.260 2.942 ( 3.599 -3.171 6.811) 8.331 3.498 ( 12.077 11.181 5.748) 17.433 3.896 ( 3.015 13.700 -2.056) 14.178 4.167 ( 1.625 0.500 -0.294) 1.725 5.079 ( -3.417 -3.867 -13.161) 14.137 5.202 ( 9.300 -2.742 -6.008) 11.407 5.767 ( 5.053 -0.101 14.866) 15.702 6.275 ( -0.391 -17.418 -3.325) 17.737 6.722 ( 0.322 11.047 -2.662) 11.368 7.622 ( 28.220 2.241 -9.548) 29.876 9.157 ( 1.733 28.707 3.214) 28.938 9.889 ( 27.725 1.307 0.877) 27.770 11.519 ( -1.892 0.528 1.608) 2.539 13.124 ( -4.708 -4.474 17.292) 18.471 15.077 ( -11.205 -10.289 -7.014) 16.751 16.825 ( 3.791 22.425 0.771) 22.757 21.402 ( 37.575 20.530 -2.645) 42.900 ======================= Grid point 111 (48/126) ======================= q-point: ( 0.08 -0.58 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 302 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.211 ( 0.000 1.292 0.000) 1.292 2.447 ( -0.000 3.085 -0.000) 3.085 2.454 ( 0.000 2.728 0.000) 2.728 2.832 ( 0.000 -4.145 -0.000) 4.145 3.132 ( 0.000 4.975 0.000) 4.975 3.553 ( 0.000 1.477 0.000) 1.477 4.124 ( 0.000 12.608 0.000) 12.608 4.303 ( 0.000 2.578 0.000) 2.578 4.631 ( 0.000 -3.843 0.000) 3.843 5.688 ( 0.000 -17.347 0.000) 17.347 6.250 ( 0.000 -31.747 0.000) 31.747 6.484 ( 0.000 -24.816 0.000) 24.816 6.585 ( 0.000 26.241 0.000) 26.241 8.546 ( 0.000 -7.447 -0.000) 7.447 9.255 ( 0.000 23.725 0.000) 23.725 11.078 ( 0.000 9.674 0.000) 9.674 11.269 ( 0.000 -13.180 0.000) 13.180 13.138 ( 0.000 -5.990 -0.000) 5.990 14.643 ( 0.000 -9.555 0.000) 9.555 16.868 ( 0.000 34.729 0.000) 34.729 22.836 ( 0.000 13.700 0.000) 13.700 ======================= Grid point 114 (49/126) ======================= q-point: ( 0.08 -0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.637 ( 3.666 23.039 -0.000) 23.329 1.685 ( 9.023 17.328 -0.000) 19.536 2.483 ( -2.188 -0.329 -0.000) 2.213 2.677 ( 5.461 -1.923 0.000) 5.790 2.881 ( 1.324 23.272 -0.000) 23.310 3.283 ( 4.283 2.792 0.000) 5.112 3.679 ( 8.504 1.513 0.000) 8.637 4.149 ( 0.888 -2.628 0.000) 2.774 5.179 ( -2.290 15.639 -0.000) 15.806 5.475 ( 7.266 17.208 -0.000) 18.679 5.490 ( -4.734 -15.138 0.000) 15.861 6.612 ( 5.167 9.906 -0.000) 11.173 6.717 ( -20.953 5.420 -0.000) 21.643 7.712 ( -2.884 29.076 -0.000) 29.219 8.531 ( 26.545 -0.838 0.000) 26.558 9.997 ( -4.208 28.483 -0.000) 28.792 11.370 ( 6.609 0.026 0.000) 6.609 12.994 ( -1.616 -0.443 -0.000) 1.675 15.337 ( -7.825 -13.513 0.000) 15.615 16.367 ( 19.749 -2.834 0.000) 19.952 21.165 ( 7.069 39.589 -0.000) 40.215 ======================= Grid point 115 (50/126) ======================= q-point: ( 0.08 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.076 ( 7.960 5.146 -1.096) 9.542 2.212 ( 7.328 3.435 3.682) 8.892 2.660 ( 3.496 2.769 -0.134) 4.462 2.729 ( -2.595 -0.612 -1.546) 3.082 2.902 ( 3.091 -0.589 7.492) 8.126 3.764 ( -0.250 0.412 -3.069) 3.107 4.090 ( -2.081 5.043 0.322) 5.465 4.354 ( 7.619 4.125 0.638) 8.687 4.844 ( -2.690 -3.634 -14.780) 15.456 5.396 ( -3.608 -2.987 -0.031) 4.684 5.661 ( 7.909 -11.675 9.159) 16.815 5.812 ( -7.163 -20.646 -0.721) 21.866 7.093 ( 4.658 18.945 1.657) 19.579 8.071 ( 14.817 -2.026 -10.246) 18.128 9.684 ( -2.372 24.049 5.379) 24.757 10.303 ( 20.282 -7.097 9.676) 23.566 11.515 ( -0.964 2.276 -7.562) 7.956 12.941 ( -3.942 -5.733 12.670) 14.455 14.697 ( -7.501 -9.026 -6.521) 13.426 17.423 ( 7.332 24.148 0.293) 25.238 22.538 ( 28.657 24.470 -0.467) 37.686 ======================= Grid point 116 (51/126) ======================= q-point: ( 0.08 -0.58 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.202 ( -5.020 4.135 -0.491) 6.522 2.401 ( -4.792 2.209 -2.169) 5.705 2.591 ( 4.141 0.604 1.341) 4.394 2.742 ( -0.712 -3.297 -1.819) 3.832 3.168 ( -5.520 3.822 -7.800) 10.292 3.560 ( 4.885 -3.476 6.770) 9.043 4.073 ( -0.227 -3.390 4.687) 5.789 4.470 ( -4.077 -7.869 0.619) 8.884 4.682 ( -3.959 17.158 2.630) 17.804 5.276 ( 6.523 -18.266 -0.545) 19.403 5.678 ( 3.864 -25.343 0.630) 25.643 5.971 ( -7.731 -17.328 -3.062) 19.220 7.118 ( 0.851 25.373 1.145) 25.413 8.245 ( -12.268 -8.661 1.995) 15.149 9.731 ( 2.186 21.101 -3.262) 21.464 10.843 ( -11.772 -8.663 -11.497) 18.596 11.309 ( 3.218 2.669 7.755) 8.811 13.045 ( 3.464 -6.584 -2.653) 7.899 14.481 ( 3.338 -9.347 2.094) 10.144 17.522 ( -2.614 29.263 -0.103) 29.380 23.009 ( -17.204 21.420 0.089) 27.474 ======================= Grid point 118 (52/126) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.032 ( 1.281 11.065 -0.000) 11.139 2.100 ( 4.176 10.685 -0.000) 11.472 2.578 ( 4.077 7.028 -0.000) 8.125 2.714 ( 3.248 -2.835 0.000) 4.311 2.919 ( -6.782 0.953 -0.000) 6.848 3.689 ( 6.489 11.012 -0.000) 12.782 3.991 ( 19.758 0.817 0.000) 19.775 4.108 ( 0.165 -3.286 0.000) 3.290 5.143 ( -5.181 -8.702 0.000) 10.127 5.462 ( -1.340 13.193 -0.000) 13.261 5.766 ( -10.202 10.774 -0.000) 14.838 6.292 ( -25.723 -0.341 -0.000) 25.725 6.811 ( 7.724 3.510 0.000) 8.484 8.217 ( -1.274 20.263 -0.000) 20.303 9.081 ( 27.685 -0.676 0.000) 27.693 10.393 ( -8.373 23.364 -0.000) 24.819 11.487 ( 6.288 -1.431 0.000) 6.449 12.916 ( -5.059 -1.119 -0.000) 5.181 14.946 ( -8.875 -8.370 -0.000) 12.199 16.860 ( 29.879 0.850 0.000) 29.891 22.128 ( 15.974 31.598 -0.000) 35.406 ======================= Grid point 119 (53/126) ======================= q-point: ( 0.08 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.280 ( 2.926 3.275 0.038) 4.392 2.379 ( 5.344 0.647 2.675) 6.011 2.605 ( -3.990 -1.434 -1.555) 4.516 2.726 ( 1.059 -0.583 -4.348) 4.513 3.057 ( 5.850 2.560 9.712) 11.623 3.656 ( -5.052 -2.433 -8.625) 10.287 3.978 ( -8.196 -6.020 11.076) 15.037 4.474 ( 4.774 -3.143 -18.773) 19.624 4.639 ( -4.705 -22.075 -2.266) 22.684 5.095 ( -6.423 3.679 8.580) 11.332 5.240 ( -6.489 -17.115 1.212) 18.344 5.698 ( 3.582 -6.286 0.130) 7.236 7.555 ( 1.716 19.045 2.644) 19.304 8.182 ( 6.183 -5.721 -5.547) 10.086 10.050 ( -1.776 17.451 3.613) 17.909 10.472 ( 13.340 -8.789 5.355) 16.849 11.556 ( -1.206 2.956 -11.394) 11.833 12.739 ( -3.197 -6.367 15.089) 16.686 14.408 ( -4.578 -7.364 -6.753) 10.990 18.010 ( 6.060 18.820 -0.070) 19.772 23.467 ( 15.189 22.291 -0.156) 26.974 ======================= Grid point 120 (54/126) ======================= q-point: ( 0.08 -0.58 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.197 ( -6.481 6.481 -0.621) 9.186 2.363 ( -2.640 2.640 -4.561) 5.894 2.639 ( 3.023 -3.023 1.944) 4.697 2.688 ( 1.162 -1.162 -1.505) 2.229 3.135 ( -5.438 5.438 -9.982) 12.601 3.591 ( 5.227 -5.227 8.598) 11.339 4.046 ( 3.430 -3.430 19.949) 20.530 4.302 ( -0.746 0.746 -11.283) 11.332 4.674 ( 2.063 -2.063 2.665) 3.951 5.432 ( 11.079 -11.079 -0.458) 15.675 5.458 ( 9.159 -9.159 -7.672) 15.054 5.546 ( -1.255 1.255 5.764) 6.031 7.536 ( -12.022 12.022 -6.446) 18.183 7.871 ( -5.044 5.044 9.908) 12.209 10.069 ( -9.089 9.089 1.128) 12.903 10.532 ( -0.375 0.375 -20.136) 20.143 11.369 ( -1.008 1.008 8.468) 8.587 13.014 ( 5.737 -5.737 -3.114) 8.691 14.418 ( 6.949 -6.949 3.019) 10.281 17.811 ( -14.016 14.016 -0.055) 19.822 23.044 ( -24.934 24.934 0.393) 35.264 ======================= Grid point 122 (55/126) ======================= q-point: ( 0.08 -0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.227 ( 2.834 5.403 -0.000) 6.101 2.324 ( 1.617 7.063 -0.000) 7.246 2.620 ( 1.343 -6.008 0.000) 6.156 2.837 ( -3.820 1.511 -0.000) 4.108 2.883 ( 2.552 9.712 -0.000) 10.042 3.805 ( -0.250 -2.442 0.000) 2.455 3.968 ( -5.657 -6.804 0.000) 8.849 4.470 ( 17.850 5.854 0.000) 18.785 4.939 ( -1.909 -4.889 0.000) 5.248 5.265 ( -26.546 -4.263 -0.000) 26.887 5.697 ( -26.924 -4.066 -0.000) 27.229 5.794 ( -7.253 10.800 -0.000) 13.009 7.137 ( 19.094 0.132 0.000) 19.095 8.392 ( -7.901 7.157 -0.000) 10.660 9.597 ( 22.593 1.873 0.000) 22.670 10.607 ( -10.050 16.595 -0.000) 19.401 11.578 ( 6.912 -2.560 0.000) 7.370 12.738 ( -9.266 -1.914 -0.000) 9.462 14.639 ( -8.450 -4.853 -0.000) 9.745 17.520 ( 29.517 2.842 0.000) 29.654 23.011 ( 21.632 16.907 0.000) 27.455 ======================= Grid point 123 (56/126) ======================= q-point: ( 0.08 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.276 ( -1.643 -3.821 4.752) 6.316 2.445 ( 1.266 -0.256 -1.648) 2.094 2.541 ( -0.032 -0.366 1.330) 1.379 2.717 ( -1.098 0.055 -6.268) 6.364 3.159 ( 2.887 -0.936 8.455) 8.984 3.568 ( -1.429 1.310 -1.578) 2.499 3.668 ( -6.272 -5.010 8.035) 11.358 4.084 ( -0.158 -18.201 -0.074) 18.202 4.496 ( 3.320 -2.841 -23.927) 24.323 4.868 ( 0.325 -8.692 1.555) 8.836 5.222 ( 3.758 1.634 12.155) 12.827 5.545 ( -3.573 -4.861 -2.051) 6.372 7.895 ( 1.197 10.796 2.995) 11.268 8.143 ( -2.133 -1.687 -2.775) 3.885 10.328 ( 1.850 9.449 0.021) 9.628 10.491 ( 3.582 -6.534 0.484) 7.467 11.565 ( -1.826 1.357 -12.736) 12.938 12.595 ( -0.059 -3.927 19.549) 19.940 14.236 ( -0.621 -4.001 -7.053) 8.133 18.364 ( -0.135 9.409 -0.004) 9.410 23.990 ( -0.132 13.625 -0.012) 13.626 ======================= Grid point 126 (57/126) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.319 ( -1.992 0.617 -0.000) 2.085 2.480 ( -0.191 7.015 -0.000) 7.017 2.511 ( 0.832 -6.257 0.000) 6.313 2.800 ( -1.738 -0.357 -0.000) 1.775 3.073 ( 0.083 6.230 -0.000) 6.230 3.616 ( -10.117 -8.039 -0.000) 12.922 3.693 ( 0.295 -6.396 0.000) 6.403 4.579 ( -28.494 -2.653 -0.000) 28.617 4.836 ( 0.119 -4.390 0.000) 4.392 4.890 ( 7.635 10.005 -0.000) 12.586 5.185 ( -18.755 1.968 -0.000) 18.858 5.702 ( -10.382 -1.651 -0.000) 10.513 7.545 ( 20.214 0.483 0.000) 20.220 8.263 ( -7.301 -3.234 -0.000) 7.985 10.060 ( 16.501 4.318 0.000) 17.057 10.657 ( -10.398 8.653 -0.000) 13.527 11.653 ( 7.101 -4.379 0.000) 8.342 12.506 ( -10.846 0.532 -0.000) 10.859 14.419 ( -6.617 -1.475 -0.000) 6.779 18.068 ( 20.277 -0.173 0.000) 20.278 23.623 ( 21.458 -0.228 0.000) 21.459 ======================= Grid point 130 (58/126) ======================= q-point: ( 0.08 -0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.184 ( 1.175 -2.812 -1.072) 3.230 2.385 ( 2.414 0.290 0.271) 2.446 2.405 ( 0.890 0.674 -0.740) 1.339 2.947 ( -2.852 -2.221 2.701) 4.512 3.064 ( 1.708 8.794 1.816) 9.141 3.363 ( 18.328 -3.814 0.959) 18.745 3.917 ( 1.627 1.297 5.058) 5.470 4.317 ( -8.708 4.888 -13.114) 16.483 4.751 ( -0.992 -8.900 4.025) 9.818 5.900 ( -3.742 0.136 -0.743) 3.818 6.064 ( 16.250 -0.018 -1.264) 16.299 6.890 ( -28.456 -1.307 0.682) 28.494 6.994 ( -18.521 0.412 2.957) 18.760 8.646 ( 7.320 2.670 3.018) 8.355 8.782 ( 13.613 1.976 -2.656) 14.010 10.981 ( 5.692 -2.233 8.127) 10.170 11.405 ( -5.834 1.576 -8.253) 10.229 13.185 ( -4.857 5.204 -4.306) 8.319 14.860 ( -7.137 -1.622 3.306) 8.031 16.243 ( 24.809 0.153 0.037) 24.809 22.638 ( 6.184 0.536 0.017) 6.207 ======================= Grid point 131 (59/126) ======================= q-point: ( 0.08 0.92 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.225 ( -3.596 3.596 -0.000) 5.085 2.460 ( 4.202 -4.202 0.000) 5.942 2.566 ( -5.582 5.582 -0.000) 7.894 2.762 ( 1.532 -1.532 0.000) 2.167 3.137 ( -2.738 2.738 -0.000) 3.872 3.427 ( -1.077 1.077 -0.000) 1.523 3.625 ( 4.467 -4.467 0.000) 6.317 4.227 ( -13.947 13.947 -0.000) 19.724 4.779 ( 1.117 -1.117 0.000) 1.579 5.033 ( -8.477 8.477 -0.000) 11.988 5.124 ( -8.109 8.109 -0.000) 11.468 5.494 ( 1.518 -1.518 0.000) 2.147 7.869 ( 3.577 -3.577 0.000) 5.059 8.049 ( 6.367 -6.367 0.000) 9.004 10.335 ( 4.844 -4.844 0.000) 6.850 10.585 ( -7.963 7.963 -0.000) 11.261 11.681 ( 6.102 -6.102 0.000) 8.630 12.390 ( -6.894 6.894 -0.000) 9.749 14.334 ( -2.822 2.822 -0.000) 3.990 18.276 ( 8.619 -8.619 0.000) 12.189 23.840 ( 14.190 -14.190 0.000) 20.067 ======================= Grid point 135 (60/126) ======================= q-point: ( 0.08 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.129 ( 3.666 -7.188 -0.171) 8.071 2.388 ( 2.914 -2.193 2.276) 4.299 2.511 ( 3.413 3.138 -2.315) 5.181 2.862 ( -0.383 -2.935 4.341) 5.254 3.229 ( 0.500 4.063 5.164) 6.589 3.542 ( 1.557 -1.466 -0.088) 2.140 4.115 ( 1.324 -2.306 -0.615) 2.729 4.161 ( 8.003 1.968 -10.060) 13.005 4.592 ( -0.565 -7.171 2.120) 7.499 5.597 ( -11.913 -9.086 -0.934) 15.011 6.225 ( -29.724 -2.331 -0.082) 29.816 6.427 ( -15.367 1.713 -4.400) 16.076 6.585 ( 16.439 -5.759 4.140) 17.904 8.441 ( -8.521 -13.762 2.319) 16.352 9.315 ( 24.295 3.164 1.401) 24.540 10.962 ( 11.626 -16.329 4.914) 20.638 11.313 ( -10.011 6.048 -2.479) 11.956 13.173 ( -9.874 8.681 -3.560) 13.621 14.686 ( -8.782 1.007 2.677) 9.237 16.877 ( 33.505 0.665 0.232) 33.512 22.648 ( 13.945 -18.825 0.134) 23.427 ======================= Grid point 139 (61/126) ======================= q-point: ( 0.08 0.67 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.074 ( 6.361 -7.854 0.693) 10.130 2.410 ( 2.625 -1.842 5.428) 6.304 2.622 ( 1.791 1.801 -2.682) 3.694 2.802 ( -0.940 -1.566 5.060) 5.379 3.232 ( 0.352 -2.759 8.932) 9.355 3.536 ( -4.250 5.741 -7.917) 10.663 3.935 ( -13.293 6.249 -9.554) 17.523 4.397 ( 5.573 -7.746 5.097) 10.818 4.532 ( 12.162 -6.909 -2.488) 14.207 5.294 ( 1.995 -5.665 -4.369) 7.427 5.754 ( -17.303 4.950 -0.777) 18.014 5.913 ( -21.293 0.498 2.659) 21.465 7.137 ( 28.815 2.485 0.371) 28.924 7.858 ( -8.769 -23.887 -0.268) 25.447 9.761 ( 18.483 -4.570 -0.127) 19.040 10.834 ( 10.551 -16.348 12.716) 23.244 11.265 ( -6.507 5.595 -4.162) 9.538 13.152 ( -12.522 11.847 -4.254) 17.755 14.571 ( -7.510 4.362 2.191) 8.957 17.438 ( 23.508 -6.611 0.306) 24.422 22.519 ( 24.685 -29.861 -0.314) 38.744 ======================= Grid point 142 (62/126) ======================= q-point: ( 0.08 0.42 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( 1.584 -11.123 5.588) 12.548 1.868 ( 8.741 -13.783 8.653) 18.473 2.467 ( 2.445 -2.429 -1.139) 3.629 2.596 ( 4.075 -1.076 -3.430) 5.433 3.186 ( -3.411 -6.088 9.620) 11.884 3.379 ( 12.294 -12.709 6.824) 18.953 3.689 ( 4.187 -1.284 2.912) 5.259 4.107 ( 1.447 1.453 -3.587) 4.132 4.998 ( -6.921 -10.189 -10.670) 16.296 5.140 ( -5.865 -1.057 -9.520) 11.231 5.747 ( 21.623 -7.470 4.934) 23.403 6.512 ( -4.596 -11.769 1.539) 12.728 6.619 ( -17.433 -6.572 -4.688) 19.211 7.649 ( -10.372 -29.335 -0.813) 31.125 8.675 ( 24.767 -6.094 5.023) 25.996 9.602 ( 14.455 -38.395 -9.843) 42.190 11.609 ( -2.704 2.883 1.573) 4.254 13.652 ( -6.725 15.828 23.857) 29.410 15.125 ( -8.456 11.021 -7.027) 15.567 16.382 ( 20.709 3.115 0.697) 20.954 21.032 ( 9.368 -47.348 -4.610) 48.486 ======================= Grid point 146 (63/126) ======================= q-point: ( 0.08 0.42 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( 6.738 -6.738 9.179) 13.231 1.824 ( 11.476 -11.476 10.615) 19.392 2.453 ( 3.886 -3.886 -0.079) 5.496 2.645 ( 3.121 -3.121 -6.244) 7.647 3.020 ( 9.390 -9.390 16.966) 21.545 3.450 ( 5.578 -5.578 7.734) 11.048 3.750 ( 12.366 -12.366 1.404) 17.544 4.091 ( -3.000 3.000 -6.590) 7.838 4.782 ( 10.126 -10.126 -11.531) 18.386 5.097 ( -12.690 12.690 -6.492) 19.085 5.936 ( 4.780 -4.780 9.757) 11.871 6.186 ( -1.913 1.913 -6.629) 7.160 6.751 ( 1.175 -1.175 0.096) 1.664 6.872 ( 18.424 -18.424 -8.011) 27.260 8.967 ( 17.443 -17.443 -2.283) 24.773 9.280 ( 31.055 -31.055 -3.165) 44.033 11.614 ( -3.638 3.638 0.391) 5.160 13.757 ( -15.142 15.142 26.499) 34.070 15.153 ( -11.802 11.802 -8.798) 18.868 16.709 ( 10.463 -10.463 1.256) 14.850 20.565 ( 34.729 -34.729 -6.519) 49.545 ======================= Grid point 152 (64/126) ======================= q-point: ( 0.12 -0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( -20.114 -0.000 -0.000) 20.114 1.600 ( -25.760 -0.000 -0.000) 25.760 2.538 ( 2.436 0.000 0.000) 2.436 2.586 ( 1.266 0.000 0.000) 1.266 2.859 ( -31.783 -0.000 -0.000) 31.783 3.247 ( -0.818 -0.000 -0.000) 0.818 3.597 ( 4.052 0.000 0.000) 4.052 4.139 ( 2.689 0.000 0.000) 2.689 5.249 ( -12.696 -0.000 -0.000) 12.696 5.338 ( -21.313 -0.000 -0.000) 21.313 5.537 ( 15.851 0.000 0.000) 15.851 6.558 ( -18.690 -0.000 -0.000) 18.690 6.988 ( -8.296 -0.000 -0.000) 8.296 7.762 ( -25.755 -0.000 -0.000) 25.755 8.205 ( 1.101 0.000 0.000) 1.101 10.040 ( -29.089 -0.000 -0.000) 29.089 11.290 ( -0.821 -0.000 -0.000) 0.821 13.010 ( -0.010 -0.000 -0.000) 0.010 15.427 ( 14.259 0.000 0.000) 14.259 16.143 ( 4.214 0.000 0.000) 4.214 21.102 ( -39.766 -0.000 -0.000) 39.766 ======================= Grid point 153 (65/126) ======================= q-point: ( 0.12 0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.456 ( -0.000 -0.000 23.929) 23.929 0.456 ( -0.000 -0.000 23.929) 23.929 0.953 ( -0.000 -0.000 50.683) 50.683 2.574 ( 0.000 0.000 -4.326) 4.326 2.574 ( 0.000 0.000 -4.326) 4.326 3.118 ( -0.000 -0.000 0.631) 0.631 3.118 ( -0.000 -0.000 0.631) 0.631 4.478 ( 0.000 0.000 -8.632) 8.632 4.704 ( 0.000 0.000 -2.672) 2.672 4.852 ( -0.000 -0.000 7.343) 7.343 4.852 ( -0.000 -0.000 7.343) 7.343 6.566 ( 0.000 0.000 -6.898) 6.898 6.566 ( 0.000 0.000 -6.898) 6.898 6.798 ( -0.000 -0.000 2.568) 2.568 6.798 ( -0.000 -0.000 2.568) 2.568 7.841 ( 0.000 0.000 -0.931) 0.931 11.883 ( 0.000 0.000 -3.305) 3.305 16.062 ( 0.000 0.000 -17.186) 17.186 16.298 ( -0.000 -0.000 0.013) 0.013 16.298 ( -0.000 -0.000 0.013) 0.013 17.395 ( -0.000 -0.000 11.923) 11.923 ======================= Grid point 154 (66/126) ======================= q-point: ( 0.12 0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.704 ( 12.183 -0.000 6.908) 14.005 1.760 ( 16.178 -0.000 8.758) 18.396 2.445 ( -0.524 0.000 -4.926) 4.954 2.548 ( 2.745 0.000 -1.271) 3.025 3.221 ( 0.132 0.000 -1.202) 1.209 3.250 ( 22.820 -0.000 15.893) 27.809 3.650 ( 0.845 -0.000 4.925) 4.997 4.094 ( -4.541 0.000 -3.310) 5.619 5.088 ( 23.976 0.000 -12.866) 27.209 5.257 ( -12.603 0.000 -13.063) 18.152 5.420 ( 10.300 -0.000 7.386) 12.675 6.559 ( 17.709 -0.000 4.764) 18.338 6.861 ( 10.190 0.000 -5.021) 11.360 7.787 ( 25.208 0.000 0.552) 25.214 8.370 ( 6.123 -0.000 6.863) 9.197 9.431 ( 42.593 0.000 -14.754) 45.076 11.637 ( -2.316 -0.000 1.987) 3.051 13.725 ( -18.244 -0.000 26.011) 31.771 15.225 ( -11.762 0.000 -6.360) 13.372 16.143 ( -4.217 -0.000 0.014) 4.217 20.943 ( 49.437 0.000 -5.445) 49.736 ======================= Grid point 155 (67/126) ======================= q-point: ( 0.12 -0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.172 ( 3.662 0.000 -1.835) 4.096 2.357 ( 0.873 -0.000 0.578) 1.047 2.399 ( -2.575 0.000 -0.534) 2.629 2.997 ( 9.276 0.000 1.355) 9.375 3.052 ( -13.046 -0.000 3.437) 13.492 3.123 ( 1.406 0.000 -0.071) 1.408 3.912 ( -1.131 -0.000 7.693) 7.776 4.423 ( -7.556 0.000 -15.475) 17.222 4.765 ( 10.646 -0.000 2.538) 10.944 5.821 ( -2.065 -0.000 -0.288) 2.085 5.981 ( 3.398 -0.000 1.546) 3.733 7.200 ( -1.292 -0.000 2.903) 3.178 7.243 ( 1.428 -0.000 0.443) 1.495 8.415 ( -5.227 -0.000 -0.623) 5.264 8.733 ( -0.163 0.000 -0.159) 0.228 10.919 ( 3.854 -0.000 9.252) 10.023 11.466 ( -2.401 0.000 -9.895) 10.183 13.235 ( -5.832 0.000 -3.249) 6.676 14.943 ( 1.468 -0.000 3.077) 3.409 15.972 ( -0.005 -0.000 0.000) 0.005 22.578 ( -0.643 -0.000 0.018) 0.643 ======================= Grid point 165 (68/126) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.904 ( 8.699 8.699 -0.793) 12.327 2.064 ( 7.351 7.351 4.585) 11.363 2.563 ( 4.747 4.747 2.618) 7.206 2.774 ( -0.717 -0.717 -2.050) 2.287 2.889 ( -1.471 -1.471 6.001) 6.351 3.691 ( 7.202 7.202 3.351) 10.723 4.140 ( -0.060 -0.060 -1.779) 1.781 4.167 ( 9.081 9.081 -0.568) 12.855 4.942 ( -7.042 -7.042 -17.007) 19.708 5.293 ( 9.208 9.208 -2.682) 13.295 5.683 ( -6.232 -6.232 13.544) 16.159 5.991 ( -11.000 -11.000 -2.263) 15.719 6.945 ( 9.810 9.810 3.115) 14.219 7.781 ( 12.593 12.593 -13.869) 22.572 9.637 ( 13.662 13.662 -1.296) 19.364 9.943 ( 9.389 9.389 14.449) 19.623 11.524 ( -0.039 -0.039 -4.392) 4.393 13.029 ( -4.715 -4.715 14.294) 15.773 14.872 ( -9.714 -9.714 -6.858) 15.355 17.206 ( 14.787 14.787 0.625) 20.921 21.926 ( 30.143 30.143 -1.313) 42.649 ======================= Grid point 166 (69/126) ======================= q-point: ( 0.12 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.253 ( 0.000 2.818 -0.000) 2.818 2.486 ( -0.000 0.438 -0.000) 0.438 2.514 ( 0.000 2.962 0.000) 2.962 2.749 ( 0.000 -3.980 -0.000) 3.980 3.235 ( 0.000 5.212 0.000) 5.212 3.503 ( 0.000 -4.639 0.000) 4.639 4.077 ( 0.000 -4.761 0.000) 4.761 4.511 ( 0.000 -8.383 0.000) 8.383 4.733 ( 0.000 24.456 -0.000) 24.456 5.196 ( 0.000 -29.670 0.000) 29.670 5.636 ( 0.000 -28.608 0.000) 28.608 6.057 ( 0.000 -17.371 0.000) 17.371 7.106 ( 0.000 25.202 0.000) 25.202 8.372 ( 0.000 -9.062 -0.000) 9.062 9.704 ( 0.000 20.512 0.000) 20.512 10.980 ( 0.000 -14.879 0.000) 14.879 11.262 ( 0.000 8.066 0.000) 8.066 13.009 ( 0.000 -6.436 -0.000) 6.436 14.448 ( 0.000 -9.568 0.000) 9.568 17.547 ( 0.000 30.973 0.000) 30.973 23.186 ( 0.000 20.558 0.000) 20.558 ======================= Grid point 169 (70/126) ======================= q-point: ( 0.12 -0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.002 ( 5.213 14.059 -0.000) 14.994 2.035 ( -1.151 14.655 -0.000) 14.701 2.512 ( 2.482 2.606 -0.000) 3.599 2.636 ( 3.778 -0.079 0.000) 3.779 3.074 ( -8.192 0.178 -0.000) 8.194 3.494 ( 13.355 10.826 0.000) 17.192 3.689 ( 7.358 2.946 0.000) 7.926 4.098 ( 0.547 -2.062 0.000) 2.133 5.227 ( -2.934 -11.604 0.000) 11.969 5.492 ( -1.180 14.853 -0.000) 14.900 5.803 ( 4.647 14.209 -0.000) 14.950 6.815 ( -5.937 9.600 -0.000) 11.288 6.820 ( -25.139 4.554 -0.000) 25.548 8.240 ( -0.951 22.632 -0.000) 22.652 8.528 ( 25.688 1.189 0.000) 25.716 10.532 ( -5.018 24.105 -0.000) 24.622 11.361 ( 5.594 -1.207 0.000) 5.723 12.996 ( -2.784 0.837 -0.000) 2.907 15.109 ( -6.890 -9.070 0.000) 11.391 16.307 ( 22.500 -2.862 0.000) 22.681 21.905 ( 6.580 32.673 -0.000) 33.329 ======================= Grid point 170 (71/126) ======================= q-point: ( 0.12 0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.192 ( 5.694 5.694 -0.034) 8.052 2.283 ( 3.928 3.928 3.446) 6.537 2.682 ( -3.256 -3.256 -2.057) 5.043 2.700 ( 1.240 1.240 -2.897) 3.387 2.948 ( 4.526 4.526 9.551) 11.497 3.740 ( -2.875 -2.875 -7.213) 8.279 4.106 ( -3.560 -3.560 9.359) 10.628 4.393 ( 2.444 2.444 -14.941) 15.336 4.756 ( -5.831 -5.831 -7.599) 11.214 5.270 ( -9.504 -9.504 12.561) 18.397 5.440 ( -13.306 -13.306 -1.090) 18.849 5.611 ( 3.088 3.088 -1.465) 4.606 7.427 ( 12.236 12.236 4.689) 17.929 8.072 ( 2.916 2.916 -10.238) 11.038 10.088 ( 8.683 8.683 -0.747) 12.303 10.192 ( 4.116 4.116 14.875) 15.973 11.554 ( 1.273 1.273 -10.329) 10.485 12.827 ( -5.268 -5.268 13.607) 15.513 14.530 ( -7.362 -7.362 -6.798) 12.434 17.810 ( 14.260 14.260 0.038) 20.166 23.051 ( 24.763 24.763 -0.316) 35.021 ======================= Grid point 171 (72/126) ======================= q-point: ( 0.12 -0.62 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.294 ( -2.592 4.539 -1.427) 5.418 2.420 ( -3.115 -0.715 -0.623) 3.256 2.583 ( 1.959 -0.712 -0.068) 2.086 2.676 ( 0.166 -2.795 0.536) 2.851 3.252 ( -5.727 4.054 -10.211) 12.390 3.481 ( 5.248 -3.891 9.457) 11.494 4.009 ( 0.354 -2.471 16.856) 17.040 4.306 ( 0.686 -8.186 -10.835) 13.597 4.614 ( 2.520 -19.697 1.016) 19.884 5.200 ( 7.662 -2.884 -3.712) 8.989 5.259 ( 8.748 -5.108 0.135) 10.131 5.686 ( -6.058 -11.716 1.602) 13.287 7.598 ( 1.014 21.542 -1.220) 21.600 8.089 ( -11.040 -6.478 3.298) 13.218 10.107 ( 2.451 15.931 -2.018) 16.244 10.622 ( -6.392 -11.196 -9.840) 16.218 11.386 ( -0.375 3.494 5.228) 6.299 12.923 ( 3.129 -5.258 -1.048) 6.208 14.309 ( 3.803 -7.552 1.574) 8.601 18.008 ( -6.056 18.710 0.095) 19.666 23.463 ( -15.362 22.276 0.196) 27.061 ======================= Grid point 173 (73/126) ======================= q-point: ( 0.12 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.187 ( 0.908 4.785 -0.000) 4.871 2.287 ( 1.960 7.749 -0.000) 7.993 2.565 ( 3.930 -5.977 0.000) 7.153 2.837 ( 1.937 12.115 -0.000) 12.269 2.935 ( -5.381 0.688 -0.000) 5.425 3.809 ( 0.619 -0.743 0.000) 0.967 4.018 ( 24.007 3.727 0.000) 24.295 4.046 ( -2.448 -2.680 0.000) 3.630 4.977 ( -1.664 -8.265 0.000) 8.431 5.663 ( -11.024 6.021 -0.000) 12.561 5.995 ( -9.507 12.050 -0.000) 15.349 6.285 ( -30.666 -0.526 -0.000) 30.671 6.847 ( 5.888 -0.593 0.000) 5.918 8.532 ( -5.427 10.594 -0.000) 11.903 9.108 ( 25.670 3.547 0.000) 25.914 10.806 ( -9.092 17.526 -0.000) 19.745 11.432 ( 7.236 -4.391 0.000) 8.464 12.911 ( -7.649 0.904 -0.000) 7.703 14.812 ( -8.456 -5.028 -0.000) 9.838 16.866 ( 33.643 0.002 0.000) 33.643 22.642 ( 14.450 18.400 -0.000) 23.395 ======================= Grid point 174 (74/126) ======================= q-point: ( 0.12 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.310 ( -0.724 -0.724 2.262) 2.483 2.402 ( 2.072 2.072 1.708) 3.391 2.568 ( -1.903 -1.903 -1.812) 3.244 2.726 ( 0.106 0.106 -5.510) 5.512 3.107 ( 2.407 2.407 9.361) 9.961 3.607 ( -2.335 -2.335 -6.082) 6.920 3.820 ( -8.597 -8.597 11.938) 17.039 4.241 ( -14.964 -14.964 -0.868) 21.180 4.448 ( 0.825 0.825 -24.023) 24.051 4.952 ( -8.591 -8.591 1.147) 12.204 5.180 ( 1.485 1.485 13.331) 13.495 5.608 ( -3.179 -3.179 -2.910) 5.355 7.834 ( 7.342 7.342 4.060) 11.149 8.128 ( 0.825 0.825 -4.992) 5.126 10.341 ( 4.032 4.032 -0.104) 5.704 10.344 ( 3.541 3.541 4.909) 7.012 11.586 ( -0.002 -0.002 -12.697) 12.697 12.635 ( -3.779 -3.779 18.047) 18.822 14.288 ( -4.427 -4.427 -7.164) 9.515 18.282 ( 8.489 8.489 -0.094) 12.005 23.845 ( 13.965 13.965 -0.115) 19.749 ======================= Grid point 177 (75/126) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.299 ( 3.097 1.086 0.000) 3.282 2.455 ( 2.223 5.913 -0.000) 6.318 2.496 ( 1.325 -5.573 0.000) 5.729 2.866 ( -4.199 1.107 -0.000) 4.343 3.073 ( -0.164 8.892 -0.000) 8.894 3.704 ( -1.416 -7.146 0.000) 7.285 3.831 ( -10.277 -6.198 -0.000) 12.001 4.558 ( 21.161 2.295 0.000) 21.285 4.823 ( 0.988 -6.684 0.000) 6.756 5.223 ( -29.865 0.532 -0.000) 29.870 5.657 ( -27.585 -0.110 -0.000) 27.585 5.958 ( -14.492 4.695 -0.000) 15.234 7.108 ( 21.819 -1.989 0.000) 21.910 8.443 ( -9.893 -2.739 -0.000) 10.265 9.678 ( 21.270 5.498 0.000) 21.969 10.883 ( -11.493 10.931 -0.000) 15.861 11.485 ( 9.345 -7.014 0.000) 11.684 12.739 ( -11.878 2.477 -0.000) 12.134 14.570 ( -8.201 -1.977 -0.000) 8.435 17.548 ( 30.960 0.066 0.000) 30.960 23.186 ( 20.557 -0.023 0.000) 20.557 ======================= Grid point 178 (76/126) ======================= q-point: ( 0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.227 ( -0.000 -0.000 6.812) 6.812 2.443 ( -0.000 -0.000 -0.751) 0.751 2.537 ( -0.000 -0.000 0.158) 0.158 2.721 ( -0.000 -0.000 -6.683) 6.683 3.148 ( -0.000 -0.000 7.929) 7.929 3.587 ( -0.000 -0.000 17.051) 17.051 3.614 ( -0.000 -0.000 -10.759) 10.759 3.892 ( -0.000 -0.000 0.020) 0.020 4.466 ( -0.000 -0.000 -25.511) 25.511 4.781 ( 0.000 0.000 2.563) 2.563 5.219 ( -0.000 -0.000 13.627) 13.627 5.508 ( -0.000 -0.000 -3.140) 3.140 7.986 ( -0.000 -0.000 3.723) 3.723 8.149 ( -0.000 -0.000 -3.228) 3.228 10.421 ( -0.000 -0.000 0.188) 0.188 10.430 ( -0.000 -0.000 -0.196) 0.196 11.575 ( -0.000 -0.000 -13.518) 13.518 12.555 ( -0.000 -0.000 20.930) 20.930 14.195 ( -0.000 -0.000 -7.350) 7.350 18.457 ( -0.000 -0.000 -0.004) 0.004 24.132 ( -0.000 -0.000 -0.012) 0.012 ======================= Grid point 183 (77/126) ======================= q-point: (-0.88 -0.13 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.329 ( -1.238 0.108 -0.000) 1.243 2.381 ( -0.092 -5.416 0.000) 5.417 2.622 ( 1.368 6.724 -0.000) 6.862 2.779 ( -4.317 -1.574 -0.000) 4.595 3.187 ( -2.462 5.197 -0.000) 5.750 3.516 ( -8.220 -1.440 -0.000) 8.345 3.550 ( 2.516 -7.309 0.000) 7.730 4.576 ( -16.623 2.232 -0.000) 16.772 4.739 ( 2.877 -5.346 0.000) 6.071 5.132 ( 4.992 13.188 -0.000) 14.101 5.282 ( -16.193 7.260 -0.000) 17.746 5.625 ( -13.920 -5.686 -0.000) 15.036 7.580 ( 21.631 3.411 0.000) 21.898 8.084 ( -7.068 -14.659 0.000) 16.274 10.130 ( 14.496 0.788 0.000) 14.517 10.806 ( -12.803 7.539 -0.000) 14.857 11.518 ( 9.935 -9.051 0.000) 13.440 12.585 ( -11.957 7.310 -0.000) 14.015 14.422 ( -5.777 1.764 -0.000) 6.040 18.006 ( 18.551 -6.054 0.000) 19.513 23.459 ( 22.245 -15.582 0.000) 27.159 ======================= Grid point 187 (78/126) ======================= q-point: ( 0.12 0.62 -0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.080 ( 1.264 -6.874 -1.951) 7.256 2.329 ( 2.706 -3.568 1.881) 4.857 2.445 ( 2.736 0.687 -1.254) 3.087 2.840 ( 1.807 -6.756 3.510) 7.825 3.218 ( 2.525 4.255 5.686) 7.537 3.356 ( 11.357 4.025 -2.532) 12.312 3.943 ( 1.723 1.237 5.391) 5.793 4.309 ( -7.020 -6.637 -8.349) 12.769 4.637 ( -3.215 -1.078 -2.879) 4.448 5.756 ( -4.582 -13.740 -1.394) 14.551 6.048 ( 20.924 -2.088 -0.518) 21.035 6.826 ( -27.560 -4.912 -0.277) 27.995 6.944 ( -19.345 -5.325 2.754) 20.252 8.564 ( -3.249 -11.816 2.248) 12.459 8.823 ( 22.820 2.618 1.579) 23.024 10.748 ( 8.489 -19.552 3.100) 21.540 11.474 ( -5.639 3.986 -4.156) 8.059 13.338 ( -6.017 10.203 0.341) 11.850 14.854 ( -7.384 1.099 1.984) 7.724 16.267 ( 24.581 2.126 0.183) 24.673 22.448 ( 6.131 -19.388 0.295) 20.337 ======================= Grid point 192 (79/126) ======================= q-point: ( 0.12 0.62 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.971 ( 3.529 -7.756 0.452) 8.533 2.330 ( 4.858 -4.094 6.361) 8.990 2.554 ( 4.934 1.048 -4.483) 6.749 2.771 ( 3.397 -5.849 4.485) 8.115 3.270 ( -2.912 0.783 10.004) 10.449 3.587 ( 0.860 5.760 -6.253) 8.545 4.024 ( 8.450 -6.602 4.908) 11.794 4.222 ( 8.365 1.981 -8.081) 11.798 4.468 ( -10.097 -2.834 -3.596) 11.087 5.321 ( -3.040 -18.138 -4.053) 18.832 6.163 ( -22.504 -3.552 -0.055) 22.782 6.363 ( -20.859 -6.092 4.087) 22.112 6.552 ( 25.979 1.339 -2.648) 26.148 8.042 ( -9.009 -25.495 1.250) 27.069 9.330 ( 23.697 -2.307 1.720) 23.871 10.542 ( 16.633 -25.209 3.685) 30.426 11.424 ( -7.574 5.011 -1.595) 9.221 13.403 ( -11.828 14.113 1.734) 18.496 14.736 ( -8.676 4.016 0.786) 9.593 16.888 ( 29.780 0.075 0.523) 29.784 22.099 ( 16.303 -34.805 -0.351) 38.436 ======================= Grid point 196 (80/126) ======================= q-point: ( 0.12 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.928 ( 6.209 -6.209 1.359) 8.885 2.340 ( 5.036 -5.036 8.838) 11.351 2.628 ( 1.582 -1.582 -5.790) 6.207 2.739 ( 4.699 -4.699 4.868) 8.237 3.221 ( -2.122 2.122 10.694) 11.107 3.660 ( -5.523 5.523 -8.177) 11.308 4.134 ( -8.194 8.194 -1.028) 11.634 4.196 ( 10.377 -10.377 6.115) 15.899 4.404 ( 3.497 -3.497 -8.832) 10.122 5.076 ( 12.458 -12.458 -7.350) 19.090 5.882 ( -8.155 8.155 -2.267) 11.754 6.035 ( -10.039 10.039 4.564) 14.913 7.113 ( 13.663 -13.663 3.953) 19.722 7.399 ( 11.910 -11.910 -4.030) 17.319 9.571 ( 14.169 -14.169 -1.518) 20.096 10.441 ( 22.268 -22.268 8.348) 32.580 11.395 ( -6.726 6.726 -1.755) 9.672 13.427 ( -15.074 15.074 1.938) 21.405 14.686 ( -7.057 7.057 0.207) 9.983 17.235 ( 14.087 -14.087 0.626) 19.931 21.874 ( 32.217 -32.217 -0.887) 45.570 ======================= Grid point 199 (81/126) ======================= q-point: ( 0.12 0.38 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( 4.127 -9.836 14.477) 17.982 1.576 ( 12.265 -14.649 12.118) 22.625 2.399 ( 0.745 -6.101 -3.851) 7.254 2.561 ( 5.290 -2.480 -6.452) 8.705 2.796 ( 9.158 -23.082 23.109) 33.921 3.320 ( 9.624 1.477 1.099) 9.799 3.608 ( -0.801 -8.414 2.732) 8.883 4.160 ( -3.196 3.792 -4.603) 6.767 4.650 ( 3.103 -15.427 -13.797) 20.928 5.263 ( -2.128 1.979 3.979) 4.927 5.723 ( 15.401 8.405 -3.955) 17.985 6.248 ( 1.542 -15.417 -1.017) 15.527 6.517 ( -4.588 -2.674 -5.155) 7.401 7.065 ( -16.238 -26.042 -1.472) 30.725 8.466 ( 28.507 -17.255 -1.348) 33.350 8.773 ( 19.439 -40.711 -11.842) 46.642 11.674 ( -2.200 3.464 0.099) 4.105 14.066 ( -14.191 25.857 32.078) 43.577 15.382 ( -10.083 14.053 -8.772) 19.394 16.428 ( 15.804 1.073 0.826) 15.862 20.027 ( 17.707 -50.934 -10.334) 54.905 ======================= Grid point 205 (82/126) ======================= q-point: ( 0.17 -0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.937 ( -16.066 -0.000 -0.000) 16.066 2.053 ( -17.024 -0.000 -0.000) 17.024 2.484 ( 2.903 0.000 0.000) 2.903 2.593 ( -3.724 -0.000 -0.000) 3.724 3.236 ( 1.848 0.000 0.000) 1.848 3.266 ( -3.966 -0.000 -0.000) 3.966 3.630 ( -12.270 -0.000 -0.000) 12.270 4.092 ( 1.622 0.000 0.000) 1.622 5.257 ( 12.621 0.000 0.000) 12.621 5.501 ( -11.800 -0.000 -0.000) 11.800 5.732 ( -16.710 -0.000 -0.000) 16.710 6.900 ( -14.716 -0.000 -0.000) 14.716 7.141 ( -6.581 -0.000 -0.000) 6.581 8.203 ( -1.418 -0.000 -0.000) 1.418 8.251 ( -21.747 -0.000 -0.000) 21.747 10.583 ( -24.353 -0.000 -0.000) 24.353 11.297 ( 0.436 0.000 0.000) 0.436 13.025 ( -1.569 -0.000 -0.000) 1.569 15.189 ( 9.325 0.000 0.000) 9.325 16.060 ( 3.832 0.000 0.000) 3.832 21.843 ( -32.592 -0.000 -0.000) 32.592 ======================= Grid point 207 (83/126) ======================= q-point: ( 0.17 0.33 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 326 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( 18.378 -0.000 12.436) 22.190 1.479 ( 10.649 -0.000 16.899) 19.974 2.436 ( 13.351 0.000 -2.129) 13.519 2.454 ( -0.325 0.000 -6.500) 6.508 2.709 ( 22.327 -0.000 21.787) 31.196 3.197 ( 2.030 0.000 -0.491) 2.088 3.643 ( 3.498 -0.000 2.570) 4.341 4.200 ( -5.828 0.000 -3.638) 6.870 4.631 ( 19.322 0.000 -15.591) 24.828 5.225 ( 8.688 -0.000 9.454) 12.840 5.550 ( -13.440 0.000 -10.199) 16.872 6.211 ( 13.910 -0.000 2.904) 14.209 6.659 ( 9.427 0.000 -6.286) 11.330 7.299 ( 22.004 0.000 0.556) 22.011 8.097 ( 27.561 0.000 -4.102) 27.865 8.541 ( 38.681 0.000 -13.173) 40.862 11.697 ( -3.516 -0.000 -0.174) 3.520 14.233 ( -33.653 -0.000 33.736) 47.652 15.504 ( -15.472 0.000 -7.543) 17.213 16.222 ( -3.497 -0.000 0.016) 3.498 19.854 ( 58.295 0.000 -12.305) 59.580 ======================= Grid point 208 (84/126) ======================= q-point: ( 0.17 0.58 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.069 ( 6.227 0.000 -2.939) 6.886 2.297 ( 4.372 -0.000 1.687) 4.686 2.414 ( 1.648 0.000 -0.330) 1.681 2.817 ( 8.111 -0.000 3.365) 8.782 3.128 ( -1.707 0.000 -1.104) 2.033 3.285 ( -9.960 -0.000 3.043) 10.414 3.937 ( -1.421 -0.000 7.898) 8.024 4.390 ( 11.698 0.000 -7.267) 13.771 4.682 ( -3.513 0.000 -6.568) 7.449 5.800 ( 14.486 0.000 -1.648) 14.580 5.808 ( 3.173 -0.000 1.510) 3.514 7.152 ( 5.985 -0.000 3.520) 6.943 7.165 ( 6.257 0.000 -0.791) 6.306 8.518 ( -4.399 -0.000 3.554) 5.655 8.611 ( 11.986 0.000 -0.039) 11.986 10.657 ( 21.377 0.000 2.922) 21.576 11.532 ( -3.266 0.000 -5.091) 6.048 13.401 ( -10.795 -0.000 1.749) 10.936 14.942 ( -1.360 -0.000 1.905) 2.340 15.997 ( -2.312 -0.000 0.004) 2.312 22.389 ( 19.465 0.000 0.356) 19.469 ======================= Grid point 223 (85/126) ======================= q-point: ( 0.17 -0.67 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 302 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.315 ( 0.000 2.943 -0.000) 2.943 2.461 ( 0.000 -2.710 0.000) 2.710 2.563 ( 0.000 1.785 0.000) 1.785 2.675 ( 0.000 -3.306 -0.000) 3.306 3.336 ( 0.000 4.549 0.000) 4.549 3.404 ( 0.000 -4.681 0.000) 4.681 4.011 ( 0.000 -1.913 -0.000) 1.913 4.291 ( 0.000 -12.854 0.000) 12.854 4.590 ( 0.000 -28.605 0.000) 28.605 5.138 ( -0.000 15.253 -0.000) 15.253 5.149 ( 0.000 -18.720 0.000) 18.720 5.748 ( 0.000 -13.849 -0.000) 13.849 7.583 ( 0.000 21.515 0.000) 21.515 8.207 ( 0.000 -6.869 -0.000) 6.869 10.072 ( 0.000 15.832 0.000) 15.832 10.698 ( 0.000 -12.514 0.000) 12.514 11.387 ( 0.000 4.233 0.000) 4.233 12.891 ( 0.000 -5.073 -0.000) 5.073 14.270 ( 0.000 -7.817 0.000) 7.817 18.068 ( 0.000 20.279 0.000) 20.279 23.623 ( 0.000 21.458 0.000) 21.458 ======================= Grid point 226 (86/126) ======================= q-point: ( 0.17 -0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.192 ( -1.134 2.204 -0.000) 2.478 2.245 ( 2.140 9.906 -0.000) 10.135 2.477 ( 4.332 -4.546 0.000) 6.279 2.807 ( 1.025 14.074 -0.000) 14.111 3.040 ( -5.218 -2.597 -0.000) 5.828 3.492 ( 20.845 -5.522 0.000) 21.564 3.891 ( -3.182 11.263 -0.000) 11.704 4.077 ( -0.844 0.079 -0.000) 0.847 5.003 ( -0.873 -10.930 0.000) 10.964 5.754 ( 1.181 10.669 -0.000) 10.734 6.011 ( 4.067 6.036 -0.000) 7.278 6.889 ( -27.745 2.062 -0.000) 27.821 6.973 ( -13.079 5.598 -0.000) 14.227 8.589 ( 24.604 4.810 0.000) 25.070 8.597 ( -1.139 12.341 -0.000) 12.394 10.954 ( -5.280 17.758 -0.000) 18.527 11.304 ( 4.956 -4.925 0.000) 6.987 13.035 ( -4.380 3.190 -0.000) 5.418 14.968 ( -6.692 -5.082 -0.000) 8.403 16.259 ( 24.126 -1.702 0.000) 24.186 22.434 ( 6.452 18.974 -0.000) 20.041 ======================= Grid point 228 (87/126) ======================= q-point: ( 0.17 -0.67 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.363 ( -1.400 1.400 -3.264) 3.818 2.389 ( 0.896 -0.896 4.250) 4.434 2.578 ( -0.336 0.336 -4.105) 4.132 2.637 ( 1.303 -1.303 3.805) 4.228 3.313 ( -1.740 1.740 -11.842) 12.094 3.421 ( 1.710 -1.710 11.235) 11.493 3.979 ( 0.502 -0.502 23.626) 23.636 4.155 ( 6.632 -6.632 -21.460) 23.420 4.242 ( 14.113 -14.113 0.817) 19.975 4.967 ( 8.208 -8.208 -0.290) 11.611 5.370 ( -1.589 1.589 -7.427) 7.760 5.516 ( 3.500 -3.500 7.213) 8.748 7.927 ( -6.955 6.955 -5.393) 11.217 8.015 ( -2.539 2.539 6.503) 7.428 10.339 ( -4.357 4.357 0.158) 6.164 10.461 ( 1.893 -1.893 -6.770) 7.280 11.429 ( -0.931 0.931 2.598) 2.913 12.841 ( 2.793 -2.793 -0.237) 3.956 14.188 ( 4.243 -4.243 0.843) 6.059 18.279 ( -8.542 8.542 0.129) 12.080 23.843 ( -14.060 14.060 0.144) 19.885 ======================= Grid point 230 (88/126) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.228 ( 3.441 -1.351 0.000) 3.696 2.412 ( 1.656 4.777 -0.000) 5.056 2.450 ( 2.963 -4.184 0.000) 5.127 2.941 ( -2.779 -0.389 -0.000) 2.806 3.079 ( -0.369 11.172 -0.000) 11.179 3.711 ( 5.001 -7.159 0.000) 8.732 4.003 ( -6.578 -1.385 -0.000) 6.722 4.104 ( 17.639 3.485 0.000) 17.980 4.803 ( 0.921 -8.988 0.000) 9.035 5.705 ( -16.276 -1.747 -0.000) 16.369 6.223 ( -5.104 9.881 -0.000) 11.122 6.266 ( -32.048 -1.420 -0.000) 32.080 6.779 ( 3.630 -5.943 0.000) 6.964 8.627 ( -7.508 -1.436 -0.000) 7.644 9.213 ( 24.664 6.252 0.000) 25.444 11.097 ( -9.382 11.571 -0.000) 14.897 11.293 ( 9.180 -9.887 0.000) 13.492 12.967 ( -10.298 5.008 -0.000) 11.451 14.740 ( -8.386 -2.218 -0.000) 8.675 16.868 ( 34.702 0.296 0.000) 34.703 22.836 ( 13.697 0.378 0.000) 13.702 ======================= Grid point 235 (89/126) ======================= q-point: (-0.83 -0.17 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.235 ( 5.823 -6.808 0.000) 8.958 2.445 ( -1.202 0.431 -0.000) 1.277 2.555 ( 4.126 3.742 0.000) 5.570 2.876 ( -3.833 -0.113 -0.000) 3.834 3.236 ( -2.334 7.385 -0.000) 7.745 3.539 ( -1.495 -8.564 0.000) 8.694 3.752 ( -13.960 -0.768 -0.000) 13.981 4.556 ( 18.250 -2.119 0.000) 18.373 4.671 ( 3.501 -8.452 0.000) 9.149 5.271 ( -17.842 2.838 -0.000) 18.066 5.682 ( -23.621 2.400 -0.000) 23.742 5.971 ( -20.088 -2.705 -0.000) 20.269 7.092 ( 25.737 0.855 0.000) 25.751 8.267 ( -10.387 -14.758 0.000) 18.047 9.777 ( 20.245 3.044 0.000) 20.472 11.065 ( -12.314 7.889 -0.000) 14.625 11.287 ( 12.828 -12.806 0.000) 18.126 12.851 ( -14.015 8.808 -0.000) 16.553 14.559 ( -7.602 0.805 -0.000) 7.644 17.525 ( 28.976 -2.388 0.000) 29.074 23.007 ( 21.190 -17.436 0.000) 27.441 ======================= Grid point 240 (90/126) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.222 ( 7.202 -7.202 0.000) 10.185 2.413 ( -4.409 4.409 -0.000) 6.235 2.680 ( 2.706 -2.706 0.000) 3.826 2.795 ( -4.417 4.417 -0.000) 6.247 3.288 ( -4.936 4.936 -0.000) 6.980 3.423 ( 4.541 -4.541 0.000) 6.422 3.575 ( -7.756 7.756 -0.000) 10.969 4.618 ( 6.682 -6.682 0.000) 9.450 4.625 ( -0.522 0.522 -0.000) 0.739 5.311 ( 1.139 -1.139 0.000) 1.611 5.469 ( -11.361 11.361 -0.000) 16.067 5.591 ( -9.354 9.354 -0.000) 13.229 7.685 ( 11.492 -11.492 0.000) 16.252 7.689 ( 5.469 -5.469 0.000) 7.734 10.041 ( 9.724 -9.724 0.000) 13.752 10.996 ( -11.119 11.119 -0.000) 15.724 11.288 ( 13.826 -13.826 0.000) 19.553 12.793 ( -13.083 13.083 -0.000) 18.503 14.487 ( -4.588 4.588 -0.000) 6.488 17.812 ( 13.673 -13.673 0.000) 19.337 23.035 ( 25.117 -25.117 0.000) 35.521 ======================= Grid point 244 (91/126) ======================= q-point: ( 0.17 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.935 ( 0.313 -6.948 0.052) 6.955 2.225 ( 5.097 -7.059 6.267) 10.728 2.439 ( 5.820 -1.082 -4.393) 7.371 2.701 ( 2.769 -6.781 3.804) 8.254 3.266 ( 5.511 1.637 3.679) 6.826 3.481 ( 4.143 6.979 -0.277) 8.121 3.936 ( -1.277 -4.035 4.672) 6.304 4.116 ( 3.055 -9.287 -1.417) 9.879 4.692 ( -9.395 6.048 -8.876) 14.270 5.379 ( -2.411 -22.973 -4.847) 23.602 5.969 ( 22.827 -5.621 1.948) 23.589 6.698 ( -24.233 -7.569 -1.835) 25.454 6.790 ( -16.486 -9.615 3.056) 19.328 8.200 ( -6.207 -23.583 1.165) 24.414 8.846 ( 22.600 -1.153 3.871) 22.958 10.224 ( 13.274 -32.170 -0.965) 34.815 11.543 ( -4.087 2.872 -2.277) 5.490 13.601 ( -7.286 16.071 5.943) 18.620 14.909 ( -7.908 4.518 0.249) 9.111 16.324 ( 23.558 3.389 0.371) 23.803 21.868 ( 6.988 -37.737 -0.419) 38.380 ======================= Grid point 249 (92/126) ======================= q-point: ( 0.17 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.836 ( 2.683 -5.289 2.586) 6.470 2.213 ( 7.512 -7.479 9.838) 14.462 2.549 ( 6.309 -1.639 -5.993) 8.854 2.635 ( 4.734 -7.515 2.480) 9.222 3.294 ( -3.986 1.956 10.732) 11.614 3.736 ( -0.809 7.278 -5.831) 9.361 3.861 ( 17.323 -8.654 9.166) 21.424 4.110 ( 7.518 -11.875 -2.434) 14.263 4.609 ( -16.051 14.861 -7.461) 23.112 4.907 ( 3.369 -20.853 -9.352) 23.101 6.098 ( -11.530 -2.398 -0.127) 11.778 6.240 ( -7.118 -6.158 4.605) 10.478 6.608 ( 22.813 4.599 -1.894) 23.349 7.440 ( -8.187 -33.413 -0.295) 34.403 9.206 ( 21.418 -10.115 -0.188) 23.687 9.956 ( 25.282 -32.686 1.937) 41.368 11.517 ( -5.106 4.267 -1.403) 6.800 13.734 ( -14.677 18.403 7.723) 24.774 14.852 ( -9.219 7.582 -1.401) 12.019 16.862 ( 22.465 -3.213 0.816) 22.708 21.301 ( 23.253 -42.681 -1.660) 48.632 ======================= Grid point 256 (93/126) ======================= q-point: ( 0.17 0.33 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( 14.851 -14.851 15.151) 25.897 1.311 ( 10.492 -10.492 18.861) 23.998 2.144 ( 14.127 -14.127 18.652) 27.332 2.517 ( 2.684 -2.684 -7.498) 8.404 2.520 ( 4.356 -4.356 7.906) 10.022 3.309 ( 8.460 -8.460 0.615) 11.981 3.417 ( 3.174 -3.174 -0.831) 4.565 4.250 ( -4.791 4.791 -4.452) 8.108 4.443 ( 5.234 -5.234 -13.126) 15.069 5.197 ( 6.151 -6.151 12.047) 14.859 5.750 ( 21.410 -21.410 -4.110) 30.555 6.097 ( -12.541 12.541 -7.075) 19.095 6.506 ( 0.726 -0.726 -7.426) 7.497 6.769 ( -1.051 1.051 0.457) 1.554 7.781 ( 40.289 -40.289 -12.928) 58.426 8.253 ( 16.907 -16.907 -1.992) 23.993 11.738 ( -2.567 2.567 -2.387) 4.344 14.681 ( -32.894 32.894 31.245) 56.038 15.660 ( -12.659 12.659 -8.262) 19.717 16.397 ( 5.010 -5.010 0.564) 7.107 19.072 ( 40.507 -40.507 -14.056) 58.985 ======================= Grid point 258 (94/126) ======================= q-point: ( 0.21 -0.21 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.211 ( -0.122 -0.000 -0.000) 0.122 2.217 ( -11.641 -0.000 -0.000) 11.641 2.424 ( 3.009 0.000 0.000) 3.009 2.797 ( -14.836 -0.000 -0.000) 14.836 3.181 ( 3.273 0.000 0.000) 3.273 3.181 ( 7.757 0.000 0.000) 7.757 3.937 ( -13.784 -0.000 -0.000) 13.784 4.085 ( -1.007 -0.000 -0.000) 1.007 5.011 ( 11.910 0.000 0.000) 11.910 5.705 ( -8.115 -0.000 -0.000) 8.115 5.975 ( -6.913 -0.000 -0.000) 6.913 7.136 ( -8.473 -0.000 -0.000) 8.473 7.239 ( -2.849 -0.000 -0.000) 2.849 8.272 ( -5.405 -0.000 -0.000) 5.405 8.601 ( -12.415 -0.000 -0.000) 12.415 11.008 ( -17.764 -0.000 -0.000) 17.764 11.252 ( 4.743 0.000 0.000) 4.743 13.080 ( -4.079 -0.000 -0.000) 4.079 15.047 ( 5.023 0.000 0.000) 5.023 15.996 ( 2.300 0.000 0.000) 2.300 22.371 ( -19.028 -0.000 -0.000) 19.028 ======================= Grid point 260 (95/126) ======================= q-point: ( 0.21 0.29 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( 15.419 -0.000 17.349) 23.210 1.196 ( 19.799 -0.000 19.064) 27.485 2.008 ( 17.226 -0.000 33.076) 37.293 2.458 ( -0.125 0.000 -7.447) 7.448 2.511 ( 4.343 0.000 -1.406) 4.565 3.153 ( 1.990 0.000 0.241) 2.005 3.423 ( 18.461 0.000 -2.609) 18.645 4.311 ( -1.910 0.000 -8.011) 8.236 4.413 ( -1.997 0.000 -8.774) 8.998 5.085 ( 4.971 -0.000 10.906) 11.985 5.462 ( 23.160 0.000 0.939) 23.179 6.259 ( -15.817 0.000 -7.445) 17.481 6.499 ( 6.048 0.000 -6.851) 9.138 6.946 ( 12.342 0.000 0.196) 12.344 7.230 ( 42.910 0.000 -10.313) 44.132 8.045 ( 17.892 0.000 -1.844) 17.986 11.766 ( -2.884 0.000 -3.705) 4.695 15.113 ( -51.419 -0.000 21.130) 55.591 15.830 ( -17.604 0.000 -3.643) 17.977 16.278 ( -1.963 -0.000 0.017) 1.963 18.610 ( 64.611 0.000 -13.047) 65.915 ======================= Grid point 261 (96/126) ======================= q-point: ( 0.21 0.54 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.938 ( 6.373 0.000 -0.170) 6.375 2.163 ( 9.241 -0.000 6.282) 11.174 2.369 ( 2.126 0.000 -4.265) 4.765 2.673 ( 6.436 -0.000 3.595) 7.372 3.172 ( -2.166 0.000 -1.280) 2.516 3.462 ( -7.808 -0.000 3.372) 8.505 3.961 ( 0.383 -0.000 5.523) 5.536 4.092 ( 15.365 0.000 0.597) 15.376 4.798 ( -7.576 0.000 -11.650) 13.897 5.409 ( 23.846 0.000 -5.672) 24.511 5.703 ( 6.939 -0.000 3.421) 7.736 6.965 ( 12.466 -0.000 4.362) 13.207 6.999 ( 9.933 0.000 -2.073) 10.147 8.270 ( 21.273 0.000 0.027) 21.273 8.568 ( 0.010 -0.000 5.683) 5.683 10.077 ( 36.023 0.000 -2.410) 36.104 11.585 ( -2.044 0.000 -2.794) 3.462 13.678 ( -16.901 -0.000 7.388) 18.445 15.004 ( -5.130 -0.000 0.446) 5.149 16.060 ( -3.841 -0.000 0.008) 3.841 21.801 ( 38.556 0.000 -0.470) 38.559 ======================= Grid point 280 (97/126) ======================= q-point: ( 0.21 -0.71 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.357 ( 0.000 1.063 -0.000) 1.063 2.397 ( 0.000 -2.948 0.000) 2.948 2.588 ( 0.000 0.874 0.000) 0.874 2.620 ( -0.000 -2.058 -0.000) 2.058 3.328 ( -0.000 -2.716 -0.000) 2.716 3.408 ( 0.000 2.373 0.000) 2.373 3.991 ( 0.000 -0.384 -0.000) 0.384 4.041 ( -0.000 -11.461 0.000) 11.461 4.121 ( 0.000 -15.507 0.000) 15.507 4.887 ( -0.000 -7.905 0.000) 7.905 5.351 ( 0.000 6.371 0.000) 6.371 5.510 ( -0.000 -9.118 -0.000) 9.118 7.937 ( 0.000 12.828 0.000) 12.828 8.104 ( 0.000 -3.379 -0.000) 3.379 10.329 ( 0.000 9.269 -0.000) 9.269 10.497 ( 0.000 -7.018 0.000) 7.018 11.436 ( 0.000 0.894 0.000) 0.894 12.813 ( 0.000 -2.635 -0.000) 2.635 14.144 ( 0.000 -4.423 0.000) 4.423 18.364 ( 0.000 9.409 0.000) 9.409 23.989 ( 0.000 13.625 0.000) 13.625 ======================= Grid point 283 (98/126) ======================= q-point: ( 0.21 -0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.172 ( 1.993 -3.760 0.000) 4.256 2.392 ( 2.429 -3.225 0.000) 4.037 2.393 ( 0.334 4.685 -0.000) 4.697 2.977 ( -1.380 -3.787 0.000) 4.031 3.086 ( -0.300 12.611 -0.000) 12.615 3.374 ( 20.291 -5.259 0.000) 20.962 4.053 ( -5.700 4.541 -0.000) 7.288 4.096 ( -2.748 1.470 -0.000) 3.117 4.789 ( 0.397 -9.913 0.000) 9.921 5.889 ( -1.741 1.198 -0.000) 2.114 6.052 ( 11.179 -0.717 0.000) 11.202 6.895 ( -28.565 -1.564 -0.000) 28.608 7.030 ( -17.707 -0.017 -0.000) 17.707 8.711 ( 23.788 6.821 0.000) 24.746 8.722 ( -1.872 -0.182 -0.000) 1.881 11.138 ( 5.691 -12.224 0.000) 13.484 11.246 ( -5.146 11.352 -0.000) 12.464 13.136 ( -6.064 7.143 -0.000) 9.370 14.897 ( -6.863 -2.113 -0.000) 7.181 16.244 ( 24.821 0.219 0.000) 24.822 22.638 ( 6.182 0.758 0.000) 6.228 ======================= Grid point 288 (99/126) ======================= q-point: (-0.79 -0.21 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.128 ( 4.513 -7.348 0.000) 8.623 2.419 ( 3.071 0.256 0.000) 3.082 2.479 ( 3.179 1.752 0.000) 3.630 2.910 ( 0.433 -2.947 0.000) 2.978 3.278 ( -1.728 8.725 -0.000) 8.894 3.561 ( 3.203 -7.019 0.000) 7.716 4.006 ( -9.732 2.123 -0.000) 9.961 4.139 ( 16.412 -0.139 0.000) 16.413 4.619 ( 1.207 -9.215 0.000) 9.294 5.587 ( -11.600 -10.299 -0.000) 15.512 6.225 ( -29.713 -2.675 -0.000) 29.833 6.375 ( -7.608 4.975 -0.000) 9.090 6.632 ( 7.817 -7.699 0.000) 10.972 8.468 ( -8.672 -14.344 0.000) 16.761 9.327 ( 24.105 4.111 0.000) 24.453 11.019 ( 13.113 -17.570 0.000) 21.924 11.283 ( -8.984 7.256 -0.000) 11.548 13.125 ( -12.596 10.927 -0.000) 16.675 14.720 ( -8.235 0.275 -0.000) 8.240 16.880 ( 33.461 0.785 0.000) 33.470 22.649 ( 13.853 -18.869 0.000) 23.408 ======================= Grid point 293 (100/126) ======================= q-point: (-0.79 -0.21 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.081 ( 6.409 -7.718 0.000) 10.032 2.472 ( -0.460 1.522 -0.000) 1.590 2.589 ( 5.488 -0.865 0.000) 5.556 2.858 ( -0.587 -1.872 0.000) 1.962 3.381 ( -4.077 7.280 -0.000) 8.344 3.395 ( -1.984 -4.699 0.000) 5.100 3.830 ( -16.282 9.073 -0.000) 18.639 4.483 ( 5.958 -10.188 0.000) 11.802 4.485 ( 15.709 -5.108 0.000) 16.519 5.243 ( 0.693 -7.764 0.000) 7.795 5.747 ( -16.739 4.122 -0.000) 17.239 5.937 ( -21.375 2.031 -0.000) 21.471 7.140 ( 29.405 3.560 0.000) 29.620 7.861 ( -9.669 -24.973 0.000) 26.779 9.758 ( 17.823 -5.459 0.000) 18.640 10.966 ( 17.976 -19.092 0.000) 26.223 11.223 ( -10.676 7.963 -0.000) 13.319 13.092 ( -15.991 14.874 -0.000) 21.840 14.602 ( -6.713 3.476 -0.000) 7.560 17.441 ( 23.366 -6.465 0.000) 24.244 22.516 ( 24.703 -30.063 0.000) 38.910 ======================= Grid point 302 (101/126) ======================= q-point: ( 0.21 0.54 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.819 ( -0.601 -4.236 4.436) 6.163 2.042 ( 8.847 -10.953 9.566) 17.022 2.408 ( 6.391 -2.014 -5.603) 8.735 2.561 ( 2.561 -7.640 0.049) 8.058 3.296 ( 5.932 1.386 2.871) 6.734 3.555 ( 5.261 -5.142 10.501) 12.821 3.775 ( 0.351 -4.977 5.571) 7.479 4.012 ( 1.673 -2.783 -6.387) 7.165 4.807 ( -3.671 -14.896 -7.827) 17.223 4.958 ( -6.574 3.125 -9.541) 12.001 5.836 ( 24.226 -7.025 4.389) 25.603 6.530 ( -19.783 -9.452 -3.516) 22.205 6.576 ( -7.349 -10.676 3.135) 13.335 7.646 ( -11.140 -30.531 0.254) 32.501 8.755 ( 21.378 -8.239 3.356) 23.155 9.469 ( 21.228 -42.275 -4.679) 47.536 11.595 ( -2.579 2.374 -1.974) 4.023 13.986 ( -9.548 22.056 11.120) 26.481 15.044 ( -9.241 9.182 -1.501) 13.113 16.394 ( 21.398 3.313 0.571) 21.661 20.964 ( 10.387 -50.885 -2.476) 51.993 ======================= Grid point 307 (102/126) ======================= q-point: ( 0.21 0.54 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.767 ( 1.607 -1.607 6.014) 6.429 2.035 ( 10.188 -10.188 11.502) 18.436 2.456 ( 8.660 -8.660 0.368) 12.252 2.505 ( 3.918 -3.918 -8.604) 10.234 3.329 ( -0.129 0.129 14.950) 14.951 3.650 ( 10.471 -10.471 13.468) 20.016 3.771 ( 13.095 -13.095 0.730) 18.534 3.930 ( -3.833 3.833 -10.031) 11.402 4.528 ( 13.170 -13.170 -14.802) 23.791 5.005 ( -19.682 19.682 -3.385) 28.040 6.087 ( 8.907 -8.907 6.019) 13.960 6.107 ( -2.711 2.711 -1.963) 4.307 6.753 ( 1.716 -1.716 0.088) 2.428 6.766 ( 18.348 -18.348 -3.705) 26.211 8.927 ( 17.442 -17.442 -1.753) 24.729 9.249 ( 36.608 -36.608 -0.662) 51.776 11.592 ( -3.093 3.093 -1.902) 4.770 14.123 ( -19.506 19.506 12.046) 30.100 15.041 ( -11.037 11.037 -2.890) 15.875 16.730 ( 10.560 -10.560 0.889) 14.961 20.472 ( 37.244 -37.244 -3.354) 52.777 ======================= Grid point 312 (103/126) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.151 ( 4.823 0.000 0.000) 4.823 2.365 ( 2.763 0.000 0.000) 2.763 2.391 ( -5.173 -0.000 -0.000) 5.173 3.014 ( 8.378 0.000 0.000) 8.378 3.089 ( -13.090 -0.000 -0.000) 13.090 3.122 ( 1.991 0.000 0.000) 1.991 4.122 ( -2.115 -0.000 -0.000) 2.115 4.133 ( -5.522 -0.000 -0.000) 5.522 4.786 ( 9.955 0.000 0.000) 9.955 5.817 ( -2.908 -0.000 -0.000) 2.908 5.998 ( 4.727 0.000 0.000) 4.727 7.235 ( -1.321 -0.000 -0.000) 1.321 7.249 ( 2.008 0.000 0.000) 2.008 8.408 ( -7.619 -0.000 -0.000) 7.619 8.731 ( -0.232 -0.000 -0.000) 0.232 11.079 ( 13.091 0.000 0.000) 13.091 11.298 ( -11.160 -0.000 -0.000) 11.160 13.198 ( -7.972 -0.000 -0.000) 7.972 14.979 ( 1.906 0.000 0.000) 1.906 15.972 ( -0.007 -0.000 -0.000) 0.007 22.578 ( -0.910 -0.000 -0.000) 0.910 ======================= Grid point 314 (104/126) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( -0.000 -0.000 20.990) 20.990 0.876 ( -0.000 -0.000 20.990) 20.990 1.866 ( -0.000 -0.000 47.079) 47.079 2.459 ( 0.000 0.000 -7.761) 7.761 2.459 ( 0.000 0.000 -7.761) 7.761 3.131 ( -0.000 -0.000 0.566) 0.566 3.131 ( -0.000 -0.000 0.566) 0.566 4.302 ( 0.000 0.000 -9.449) 9.449 4.579 ( 0.000 0.000 -11.102) 11.102 5.034 ( -0.000 -0.000 11.440) 11.440 5.034 ( -0.000 -0.000 11.440) 11.440 6.434 ( 0.000 0.000 -6.842) 6.842 6.434 ( 0.000 0.000 -6.842) 6.842 6.820 ( 0.000 0.000 -0.166) 0.166 6.820 ( 0.000 0.000 -0.166) 0.166 7.819 ( 0.000 0.000 -1.320) 1.320 11.798 ( 0.000 0.000 -5.562) 5.562 15.725 ( 0.000 0.000 -17.160) 17.160 16.298 ( -0.000 -0.000 0.018) 0.018 16.298 ( -0.000 -0.000 0.018) 0.018 17.613 ( -0.000 -0.000 10.354) 10.354 ======================= Grid point 315 (105/126) ======================= q-point: ( 0.25 0.50 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.833 ( 3.704 -0.000 5.812) 6.892 1.932 ( 13.426 -0.000 9.149) 16.247 2.336 ( 1.182 0.000 -6.549) 6.655 2.536 ( 8.108 0.000 -0.023) 8.108 3.200 ( -0.378 0.000 -0.943) 1.016 3.532 ( 7.577 -0.000 13.548) 15.523 3.768 ( 5.992 -0.000 6.884) 9.127 4.008 ( -1.041 0.000 -5.911) 6.002 4.846 ( 25.959 0.000 -10.717) 28.085 5.038 ( -12.131 0.000 -9.997) 15.720 5.546 ( 8.225 -0.000 5.388) 9.833 6.659 ( 17.669 -0.000 4.868) 18.328 6.780 ( 11.451 0.000 -3.302) 11.918 7.791 ( 25.260 0.000 -0.027) 25.260 8.494 ( 8.054 -0.000 5.942) 10.009 9.223 ( 48.012 0.000 -7.918) 48.660 11.621 ( -1.707 0.000 -2.297) 2.862 14.087 ( -23.922 -0.000 11.947) 26.739 15.160 ( -10.615 -0.000 -0.651) 10.634 16.143 ( -4.219 -0.000 0.010) 4.219 20.864 ( 53.637 0.000 -2.880) 53.714 ======================= Grid point 338 (106/126) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.364 ( 0.000 0.000 -6.876) 6.876 2.364 ( 0.000 0.000 6.876) 6.876 2.598 ( 0.000 0.000 -5.734) 5.734 2.598 ( -0.000 -0.000 5.734) 5.734 3.300 ( 0.000 0.000 -0.000) 0.000 3.430 ( -0.000 -0.000 0.000) 0.000 3.893 ( 0.000 0.000 0.000) 0.000 3.988 ( -0.000 -0.000 -24.853) 24.853 3.988 ( -0.000 -0.000 24.853) 24.853 4.810 ( -0.000 -0.000 0.000) 0.000 5.413 ( -0.000 -0.000 -7.472) 7.472 5.413 ( 0.000 0.000 7.472) 7.472 8.070 ( -0.000 -0.000 -4.893) 4.893 8.070 ( -0.000 -0.000 4.893) 4.893 10.425 ( -0.000 -0.000 -0.271) 0.271 10.425 ( -0.000 -0.000 0.271) 0.271 11.441 ( 0.000 0.000 0.000) 0.000 12.786 ( 0.000 0.000 -0.000) 0.000 14.099 ( 0.000 0.000 0.000) 0.000 18.457 ( -0.000 -0.000 0.000) 0.000 24.132 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 343 (107/126) ======================= q-point: (-0.75 -0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.061 ( 2.104 -6.494 0.000) 6.826 2.350 ( 3.157 -1.260 0.000) 3.399 2.430 ( 1.745 -1.045 0.000) 2.034 2.879 ( 1.955 -6.031 0.000) 6.340 3.305 ( 9.564 2.813 0.000) 9.969 3.305 ( 6.033 5.009 0.000) 7.842 4.076 ( -5.677 -2.036 -0.000) 6.031 4.122 ( -2.444 0.656 -0.000) 2.530 4.626 ( -1.363 -5.564 0.000) 5.729 5.742 ( -4.462 -14.953 0.000) 15.605 6.041 ( 19.269 -1.040 0.000) 19.297 6.824 ( -27.491 -5.477 -0.000) 28.031 6.974 ( -19.442 -5.398 -0.000) 20.177 8.588 ( -3.046 -12.940 0.000) 13.293 8.837 ( 22.935 4.966 0.000) 23.467 10.791 ( 8.648 -22.606 0.000) 24.204 11.420 ( -4.597 6.291 -0.000) 7.792 13.333 ( -7.504 12.681 -0.000) 14.735 14.880 ( -7.197 0.418 -0.000) 7.209 16.269 ( 24.677 2.208 0.000) 24.775 22.451 ( 6.073 -19.423 0.000) 20.350 ======================= Grid point 348 (108/126) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.977 ( 3.684 -7.045 0.000) 7.951 2.429 ( 4.205 0.322 0.000) 4.217 2.474 ( 5.860 -2.582 0.000) 6.404 2.819 ( 3.737 -6.021 0.000) 7.087 3.448 ( -2.532 8.696 -0.000) 9.057 3.452 ( -0.409 -3.349 0.000) 3.374 4.091 ( -5.300 5.006 -0.000) 7.290 4.100 ( 17.028 -3.592 0.000) 17.402 4.450 ( -5.215 -5.813 0.000) 7.810 5.278 ( -2.817 -20.347 0.000) 20.541 6.160 ( -24.303 -3.610 -0.000) 24.570 6.397 ( -23.366 -3.679 -0.000) 23.654 6.534 ( 29.944 -0.224 0.000) 29.944 8.058 ( -9.317 -26.076 0.000) 27.691 9.345 ( 22.672 -2.850 0.000) 22.851 10.581 ( 19.643 -26.050 0.000) 32.626 11.406 ( -7.309 5.288 -0.000) 9.021 13.408 ( -14.629 17.027 -0.000) 22.448 14.752 ( -8.111 3.038 -0.000) 8.661 16.893 ( 29.731 0.232 0.000) 29.732 22.096 ( 16.320 -35.234 0.000) 38.830 ======================= Grid point 353 (109/126) ======================= q-point: ( 0.25 0.75 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.942 ( 5.774 -5.774 0.000) 8.165 2.481 ( 1.083 -1.083 0.000) 1.532 2.518 ( 5.781 -5.781 0.000) 8.175 2.789 ( 5.058 -5.058 0.000) 7.153 3.374 ( -2.290 2.290 -0.000) 3.238 3.525 ( -6.592 6.592 -0.000) 9.323 4.122 ( -18.768 18.768 -0.000) 26.542 4.270 ( 10.107 -10.107 0.000) 14.294 4.321 ( 12.401 -12.401 0.000) 17.537 4.993 ( 13.667 -13.667 0.000) 19.328 5.860 ( -7.685 7.685 -0.000) 10.868 6.076 ( -10.602 10.602 -0.000) 14.994 7.152 ( 14.239 -14.239 0.000) 20.137 7.366 ( 11.599 -11.599 0.000) 16.404 9.556 ( 14.288 -14.288 0.000) 20.206 10.521 ( 24.961 -24.961 0.000) 35.300 11.379 ( -7.189 7.189 -0.000) 10.167 13.432 ( -18.307 18.307 -0.000) 25.890 14.699 ( -6.109 6.109 -0.000) 8.640 17.241 ( 13.941 -13.941 0.000) 19.716 21.866 ( 32.538 -32.538 0.000) 46.016 ======================= Grid point 362 (110/126) ======================= q-point: ( 0.25 0.50 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.755 ( 1.578 -3.995 11.202) 11.997 1.806 ( 10.312 -10.957 11.418) 18.889 2.312 ( 3.825 -9.875 -4.688) 11.581 2.417 ( 4.984 -4.025 -8.510) 10.652 3.261 ( 5.373 -13.610 23.915) 28.037 3.345 ( 14.656 -1.530 2.758) 14.991 3.690 ( -2.644 -10.059 5.654) 11.838 4.021 ( -3.837 4.185 -9.761) 11.292 4.356 ( 4.577 -18.251 -16.936) 25.315 5.305 ( -8.705 19.732 0.577) 21.575 5.719 ( 23.510 -2.454 2.903) 23.816 6.269 ( -5.196 -17.143 2.315) 18.062 6.416 ( -1.679 -5.621 -5.322) 7.921 7.042 ( -17.001 -26.106 -0.985) 31.169 8.463 ( 30.272 -30.039 1.081) 42.660 8.614 ( 20.966 -31.555 -6.152) 38.382 11.639 ( -1.579 1.998 -2.627) 3.659 14.478 ( -14.408 26.212 12.191) 32.300 15.281 ( -12.049 14.192 -1.787) 18.702 16.443 ( 16.436 1.013 0.635) 16.479 19.887 ( 19.668 -54.011 -4.750) 57.676 ======================= Grid point 368 (111/126) ======================= q-point: ( 0.29 0.71 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.041 ( 5.728 0.000 0.000) 5.728 2.314 ( 2.268 0.000 0.000) 2.268 2.410 ( 3.271 0.000 0.000) 3.271 2.855 ( 7.314 0.000 0.000) 7.314 3.117 ( -1.392 -0.000 -0.000) 1.392 3.314 ( -9.469 -0.000 -0.000) 9.469 4.141 ( 1.073 0.000 0.000) 1.073 4.161 ( 2.468 0.000 0.000) 2.468 4.644 ( 3.158 0.000 0.000) 3.158 5.786 ( 16.296 0.000 0.000) 16.296 5.822 ( 2.265 0.000 0.000) 2.265 7.158 ( 6.875 0.000 0.000) 6.875 7.190 ( 5.712 0.000 0.000) 5.712 8.552 ( -6.033 -0.000 -0.000) 6.033 8.611 ( 11.942 0.000 0.000) 11.942 10.700 ( 25.013 0.000 0.000) 25.013 11.466 ( -5.864 -0.000 -0.000) 5.864 13.411 ( -13.343 -0.000 -0.000) 13.343 14.967 ( -0.774 -0.000 -0.000) 0.774 15.997 ( -2.314 -0.000 -0.000) 2.314 22.392 ( 19.500 0.000 0.000) 19.500 ======================= Grid point 372 (112/126) ======================= q-point: ( 0.29 0.46 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.637 ( 15.335 -0.000 11.205) 18.992 1.775 ( 3.848 -0.000 14.158) 14.671 2.318 ( 0.673 0.000 -7.512) 7.542 2.322 ( 12.247 0.000 -7.939) 14.595 3.188 ( 1.403 0.000 -0.446) 1.472 3.196 ( 19.041 -0.000 27.169) 33.176 3.734 ( 6.134 -0.000 6.642) 9.042 4.066 ( -4.961 0.000 -10.212) 11.353 4.316 ( 20.795 0.000 -17.422) 27.129 5.389 ( 6.959 -0.000 7.239) 10.041 5.421 ( -22.509 0.000 -4.002) 22.862 6.266 ( 20.746 0.000 2.587) 20.907 6.557 ( 10.193 0.000 -4.239) 11.039 7.300 ( 22.377 0.000 -0.346) 22.380 8.048 ( 46.913 0.000 -1.172) 46.927 8.383 ( 22.271 0.000 -5.175) 22.864 11.655 ( -1.680 0.000 -2.961) 3.404 14.636 ( -30.050 -0.000 10.484) 31.826 15.440 ( -17.399 -0.000 0.629) 17.411 16.223 ( -3.499 -0.000 0.011) 3.499 19.691 ( 61.369 0.000 -5.354) 61.602 ======================= Grid point 404 (113/126) ======================= q-point: (-0.71 -0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.937 ( 0.500 -5.365 0.000) 5.388 2.330 ( 4.749 -0.801 0.000) 4.816 2.352 ( 6.013 -6.692 0.000) 8.997 2.743 ( 2.962 -7.319 0.000) 7.896 3.301 ( 12.034 0.665 0.000) 12.053 3.483 ( -1.049 9.086 -0.000) 9.146 3.987 ( -3.637 -6.238 0.000) 7.221 4.085 ( 2.291 -5.235 0.000) 5.714 4.611 ( -7.059 5.170 -0.000) 8.750 5.329 ( -1.973 -25.524 0.000) 25.600 5.987 ( 22.434 -4.195 0.000) 22.823 6.680 ( -24.761 -8.592 -0.000) 26.209 6.822 ( -17.118 -9.355 -0.000) 19.508 8.213 ( -5.565 -23.933 0.000) 24.572 8.883 ( 21.410 -0.891 0.000) 21.429 10.220 ( 14.646 -34.208 0.000) 37.212 11.515 ( -3.541 3.479 -0.000) 4.964 13.650 ( -8.747 18.777 -0.000) 20.714 14.919 ( -7.898 3.671 -0.000) 8.709 16.328 ( 23.760 3.492 0.000) 24.015 21.865 ( 7.023 -38.402 0.000) 39.039 ======================= Grid point 409 (114/126) ======================= q-point: (-0.71 -0.29 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( 1.995 -4.095 0.000) 4.555 2.371 ( 8.767 -7.413 0.000) 11.481 2.423 ( 4.536 -1.102 0.000) 4.668 2.669 ( 6.254 -8.960 0.000) 10.926 3.437 ( -1.481 1.770 -0.000) 2.308 3.633 ( -3.962 9.254 -0.000) 10.066 3.992 ( 16.710 -7.437 0.000) 18.290 4.055 ( 9.193 -9.015 0.000) 12.875 4.550 ( -19.644 16.358 -0.000) 25.563 4.798 ( 5.469 -25.922 0.000) 26.492 6.092 ( -16.189 -2.614 -0.000) 16.399 6.288 ( -4.531 -5.984 0.000) 7.506 6.590 ( 25.084 5.116 0.000) 25.600 7.441 ( -8.875 -34.366 0.000) 35.494 9.203 ( 20.118 -11.155 0.000) 23.003 9.976 ( 28.490 -33.719 0.000) 44.144 11.501 ( -4.801 4.142 -0.000) 6.341 13.797 ( -17.034 21.068 -0.000) 27.093 14.848 ( -8.693 6.589 -0.000) 10.908 16.870 ( 22.440 -3.110 0.000) 22.655 21.286 ( 23.633 -43.427 0.000) 49.441 ======================= Grid point 423 (115/126) ======================= q-point: ( 0.29 0.46 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( 12.947 -12.947 12.949) 22.426 1.639 ( 10.302 -10.302 16.328) 21.882 2.159 ( 0.822 -0.822 -8.750) 8.827 2.362 ( 2.740 -2.740 -8.474) 9.318 2.975 ( 11.537 -11.537 30.942) 34.981 3.316 ( 8.521 -8.521 0.202) 12.052 3.433 ( 6.736 -6.736 1.811) 9.697 4.113 ( -3.017 3.017 -8.149) 9.198 4.164 ( 1.285 -1.285 -17.188) 17.283 5.436 ( 6.160 -6.160 12.890) 15.558 5.793 ( 18.891 -18.891 6.708) 27.545 5.947 ( -12.419 12.419 -8.854) 19.668 6.343 ( 0.619 -0.619 -9.327) 9.368 6.774 ( -0.901 0.901 0.068) 1.276 7.648 ( 37.952 -37.952 -3.454) 53.784 8.219 ( 16.638 -16.638 -1.519) 23.578 11.672 ( -1.192 1.192 -3.601) 3.977 14.983 ( -21.448 21.448 4.685) 30.692 15.606 ( -17.742 17.742 1.753) 25.153 16.407 ( 5.383 -5.383 0.399) 7.624 18.909 ( 39.329 -39.329 -4.618) 55.811 ======================= Grid point 424 (116/126) ======================= q-point: ( 0.33 0.67 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.937 ( 4.156 0.000 0.000) 4.156 2.275 ( 1.677 0.000 0.000) 1.677 2.277 ( 9.466 0.000 0.000) 9.466 2.714 ( 7.098 0.000 0.000) 7.098 3.159 ( -2.257 -0.000 -0.000) 2.257 3.493 ( -9.032 -0.000 -0.000) 9.032 4.054 ( 7.481 0.000 0.000) 7.481 4.058 ( 7.068 0.000 0.000) 7.068 4.684 ( -7.145 -0.000 -0.000) 7.145 5.352 ( 26.447 0.000 0.000) 26.447 5.736 ( 5.964 0.000 0.000) 5.964 6.980 ( 10.570 0.000 0.000) 10.570 7.009 ( 12.083 0.000 0.000) 12.083 8.270 ( 21.272 0.000 0.000) 21.272 8.624 ( -0.506 -0.000 -0.000) 0.506 10.060 ( 38.799 0.000 0.000) 38.799 11.550 ( -2.837 -0.000 -0.000) 2.837 13.740 ( -19.454 -0.000 -0.000) 19.454 15.017 ( -4.499 -0.000 -0.000) 4.499 16.060 ( -3.842 -0.000 -0.000) 3.842 21.797 ( 39.332 0.000 0.000) 39.332 ======================= Grid point 428 (117/126) ======================= q-point: ( 0.33 0.42 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.349 ( 12.031 -0.000 13.360) 17.978 1.524 ( 21.419 -0.000 15.607) 26.501 2.207 ( -3.263 0.000 -6.623) 7.383 2.308 ( 0.330 0.000 -7.926) 7.933 2.851 ( 14.664 -0.000 31.615) 34.850 3.155 ( 1.525 0.000 0.018) 1.525 3.410 ( 21.469 0.000 0.327) 21.472 4.128 ( -0.673 0.000 -9.915) 9.938 4.198 ( -6.274 0.000 -14.016) 15.356 5.277 ( 3.930 -0.000 8.669) 9.518 5.583 ( 20.063 -0.000 9.999) 22.417 6.096 ( -15.178 0.000 -9.750) 18.040 6.389 ( 6.129 0.000 -4.610) 7.669 6.935 ( 12.979 0.000 -0.992) 13.017 7.126 ( 34.493 0.000 -2.603) 34.591 8.014 ( 17.132 0.000 -1.305) 17.181 11.685 ( -1.127 0.000 -4.066) 4.219 15.218 ( -24.008 -0.000 -2.499) 24.138 15.878 ( -26.559 -0.000 5.129) 27.050 16.279 ( -1.963 -0.000 0.012) 1.963 18.479 ( 55.892 0.000 -3.014) 55.973 ======================= Grid point 466 (118/126) ======================= q-point: (-0.67 -0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( -1.628 -1.726 0.000) 2.373 2.170 ( 10.196 -10.915 0.000) 14.936 2.315 ( 5.495 -0.818 0.000) 5.556 2.568 ( 3.237 -10.927 0.000) 11.397 3.320 ( 10.798 1.173 0.000) 10.861 3.682 ( -0.965 10.195 -0.000) 10.240 3.851 ( -2.061 -6.724 0.000) 7.033 3.914 ( 4.501 -10.993 0.000) 11.879 4.744 ( 0.632 -31.640 0.000) 31.647 4.844 ( -9.076 17.744 -0.000) 19.930 5.883 ( 25.065 -5.852 0.000) 25.739 6.491 ( -20.837 -9.795 -0.000) 23.024 6.611 ( -8.771 -11.377 0.000) 14.365 7.650 ( -10.894 -31.171 0.000) 33.020 8.788 ( 19.254 -8.642 0.000) 21.104 9.426 ( 24.087 -44.126 0.000) 50.272 11.571 ( -2.250 2.309 -0.000) 3.225 14.081 ( -10.384 23.683 -0.000) 25.859 15.040 ( -9.693 8.625 -0.000) 12.975 16.400 ( 21.683 3.395 0.000) 21.947 20.941 ( 10.712 -52.027 0.000) 53.119 ======================= Grid point 471 (119/126) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.824 ( -0.529 0.529 -0.000) 0.748 2.188 ( 10.746 -10.746 0.000) 15.198 2.380 ( 3.218 -3.218 0.000) 4.552 2.461 ( 11.122 -11.122 0.000) 15.729 3.504 ( -3.167 3.167 -0.000) 4.478 3.777 ( 13.464 -13.464 0.000) 19.040 3.794 ( -5.536 5.536 -0.000) 7.829 3.838 ( 10.201 -10.201 0.000) 14.426 4.336 ( 17.088 -17.088 0.000) 24.165 4.973 ( -22.212 22.212 -0.000) 31.413 6.093 ( -4.247 4.247 -0.000) 6.006 6.145 ( 10.131 -10.131 0.000) 14.327 6.731 ( 19.388 -19.388 0.000) 27.419 6.754 ( 1.992 -1.992 0.000) 2.818 8.910 ( 17.441 -17.441 0.000) 24.665 9.244 ( 38.237 -38.237 0.000) 54.075 11.570 ( -2.728 2.728 -0.000) 3.858 14.225 ( -20.483 20.483 -0.000) 28.967 15.023 ( -10.871 10.871 -0.000) 15.373 16.739 ( 10.601 -10.601 0.000) 14.991 20.441 ( 37.958 -37.958 0.000) 53.680 ======================= Grid point 481 (120/126) ======================= q-point: ( 0.38 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.890 ( 0.178 0.000 0.000) 0.178 2.046 ( 13.126 0.000 0.000) 13.126 2.247 ( 1.128 0.000 0.000) 1.128 2.538 ( 11.496 0.000 0.000) 11.496 3.190 ( -0.601 -0.000 -0.000) 0.601 3.686 ( -8.908 -0.000 -0.000) 8.908 3.872 ( 10.109 0.000 0.000) 10.109 3.899 ( 6.804 0.000 0.000) 6.804 4.745 ( 33.025 0.000 0.000) 33.025 4.930 ( -17.491 -0.000 -0.000) 17.491 5.599 ( 7.233 0.000 0.000) 7.233 6.708 ( 17.739 0.000 0.000) 17.739 6.748 ( 12.027 0.000 0.000) 12.027 7.790 ( 25.357 0.000 0.000) 25.357 8.558 ( 7.250 0.000 0.000) 7.250 9.145 ( 51.574 0.000 0.000) 51.574 11.594 ( -1.707 -0.000 -0.000) 1.707 14.189 ( -24.820 -0.000 -0.000) 24.820 15.164 ( -10.628 -0.000 -0.000) 10.628 16.143 ( -4.220 -0.000 -0.000) 4.220 20.837 ( 54.964 0.000 0.000) 54.964 ======================= Grid point 485 (121/126) ======================= q-point: ( 0.38 0.38 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( -0.000 -0.000 14.620) 14.620 1.215 ( -0.000 -0.000 14.620) 14.620 2.305 ( 0.000 0.000 -8.037) 8.037 2.305 ( 0.000 0.000 -8.037) 8.037 2.664 ( -0.000 -0.000 37.163) 37.163 3.138 ( -0.000 -0.000 0.214) 0.214 3.138 ( -0.000 -0.000 0.214) 0.214 4.151 ( 0.000 0.000 -6.582) 6.582 4.303 ( 0.000 0.000 -17.180) 17.180 5.237 ( -0.000 -0.000 9.235) 9.235 5.237 ( -0.000 -0.000 9.235) 9.235 6.325 ( 0.000 0.000 -4.602) 4.602 6.325 ( 0.000 0.000 -4.602) 4.602 6.801 ( 0.000 0.000 -1.414) 1.414 6.801 ( 0.000 0.000 -1.414) 1.414 7.797 ( 0.000 0.000 -0.936) 0.936 11.697 ( 0.000 0.000 -4.606) 4.606 15.470 ( 0.000 0.000 -9.651) 9.651 16.299 ( -0.000 -0.000 0.012) 0.012 16.299 ( -0.000 -0.000 0.012) 0.012 17.760 ( -0.000 -0.000 5.326) 5.326 ======================= Grid point 530 (122/126) ======================= q-point: (-0.62 -0.38 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.879 ( -4.334 3.517 -0.000) 5.582 1.932 ( 13.676 -12.259 0.000) 18.366 2.273 ( 6.338 -18.597 0.000) 19.648 2.295 ( 4.832 -1.159 0.000) 4.969 3.346 ( 14.396 1.146 0.000) 14.442 3.638 ( 7.405 -13.638 0.000) 15.518 3.719 ( -6.014 -7.952 0.000) 9.970 3.897 ( -3.193 8.364 -0.000) 8.953 4.128 ( 5.128 -25.788 0.000) 26.293 5.306 ( -9.319 27.077 -0.000) 28.636 5.761 ( 24.686 -6.237 0.000) 25.462 6.307 ( -15.466 -7.860 -0.000) 17.349 6.347 ( 7.083 -16.936 0.000) 18.357 7.032 ( -16.999 -26.283 0.000) 31.301 8.490 ( 34.677 -47.098 0.000) 58.487 8.542 ( 17.302 -15.419 0.000) 23.176 11.610 ( -1.278 1.588 -0.000) 2.038 14.575 ( -13.147 24.379 -0.000) 27.698 15.277 ( -13.573 15.096 -0.000) 20.301 16.449 ( 16.670 0.966 0.000) 16.698 19.844 ( 20.124 -54.598 0.000) 58.188 ======================= Grid point 540 (123/126) ======================= q-point: ( 0.42 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.762 ( 14.663 0.000 0.000) 14.663 1.943 ( -5.549 -0.000 -0.000) 5.549 2.212 ( 21.403 0.000 0.000) 21.403 2.229 ( 0.686 0.000 0.000) 0.686 3.183 ( 1.154 0.000 0.000) 1.154 3.560 ( 15.124 0.000 0.000) 15.124 3.803 ( 4.696 0.000 0.000) 4.696 3.928 ( -9.035 -0.000 -0.000) 9.035 4.083 ( 28.970 0.000 0.000) 28.970 5.386 ( -27.251 -0.000 -0.000) 27.251 5.462 ( 6.065 0.000 0.000) 6.065 6.293 ( 23.989 0.000 0.000) 23.989 6.516 ( 10.553 0.000 0.000) 10.553 7.295 ( 22.655 0.000 0.000) 22.655 8.041 ( 55.350 0.000 0.000) 55.350 8.335 ( 14.614 0.000 0.000) 14.614 11.623 ( -1.246 -0.000 -0.000) 1.246 14.714 ( -26.235 -0.000 -0.000) 26.235 15.462 ( -19.252 -0.000 -0.000) 19.252 16.223 ( -3.499 -0.000 -0.000) 3.499 19.644 ( 61.759 0.000 0.000) 61.759 ======================= Grid point 594 (124/126) ======================= q-point: ( 0.42 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.686 ( 12.863 -12.863 0.000) 18.191 1.870 ( 17.591 -17.591 0.000) 24.877 1.994 ( -7.158 7.158 -0.000) 10.123 2.263 ( 2.259 -2.259 0.000) 3.195 3.318 ( 8.528 -8.528 0.000) 12.061 3.375 ( 11.127 -11.127 0.000) 15.736 3.453 ( 9.533 -9.533 0.000) 13.482 3.903 ( -0.551 0.551 -0.000) 0.780 4.028 ( -4.419 4.419 -0.000) 6.250 5.603 ( 12.402 -12.402 0.000) 17.539 5.821 ( -18.710 18.710 -0.000) 26.460 5.892 ( 20.886 -20.886 0.000) 29.538 6.226 ( -2.433 2.433 -0.000) 3.441 6.774 ( -0.699 0.699 -0.000) 0.988 7.619 ( 37.332 -37.332 0.000) 52.795 8.204 ( 16.513 -16.513 0.000) 23.353 11.635 ( -0.817 0.817 -0.000) 1.155 15.005 ( -16.622 16.622 -0.000) 23.507 15.637 ( -19.776 19.776 -0.000) 27.967 16.411 ( 5.538 -5.538 0.000) 7.832 18.870 ( 38.401 -38.401 0.000) 54.307 ======================= Grid point 599 (125/126) ======================= q-point: ( 0.46 0.54 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.489 ( 11.222 0.000 0.000) 11.222 1.705 ( 26.536 0.000 0.000) 26.536 2.099 ( -8.913 -0.000 -0.000) 8.913 2.218 ( 0.328 0.000 0.000) 0.328 3.155 ( 1.351 0.000 0.000) 1.351 3.251 ( 14.151 0.000 0.000) 14.151 3.409 ( 23.788 0.000 0.000) 23.788 3.942 ( -5.663 -0.000 -0.000) 5.663 4.073 ( -4.899 -0.000 -0.000) 4.899 5.365 ( 3.350 0.000 0.000) 3.350 5.727 ( 30.632 0.000 0.000) 30.632 5.959 ( -26.701 -0.000 -0.000) 26.701 6.343 ( 6.194 0.000 0.000) 6.194 6.923 ( 13.347 0.000 0.000) 13.347 7.105 ( 32.707 0.000 0.000) 32.707 8.001 ( 16.885 0.000 0.000) 16.885 11.643 ( -0.702 -0.000 -0.000) 0.702 15.182 ( -18.369 -0.000 -0.000) 18.369 15.931 ( -26.033 -0.000 -0.000) 26.033 16.279 ( -1.963 -0.000 -0.000) 1.963 18.456 ( 52.667 0.000 0.000) 52.667 ======================= Grid point 659 (126/126) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( 0.000 0.000 -0.000) 0.000 1.366 ( 0.000 0.000 -0.000) 0.000 2.215 ( -0.000 -0.000 0.000) 0.000 2.215 ( -0.000 -0.000 0.000) 0.000 3.082 ( 0.000 0.000 -0.000) 0.000 3.140 ( -0.000 -0.000 0.000) 0.000 3.140 ( -0.000 -0.000 0.000) 0.000 4.039 ( -0.000 -0.000 0.000) 0.000 4.122 ( -0.000 -0.000 0.000) 0.000 5.331 ( -0.000 -0.000 0.000) 0.000 5.331 ( -0.000 -0.000 0.000) 0.000 6.279 ( -0.000 -0.000 0.000) 0.000 6.279 ( -0.000 -0.000 0.000) 0.000 6.785 ( -0.000 -0.000 0.000) 0.000 6.785 ( -0.000 -0.000 0.000) 0.000 7.788 ( -0.000 -0.000 0.000) 0.000 11.650 ( -0.000 -0.000 0.000) 0.000 15.379 ( -0.000 -0.000 0.000) 0.000 16.299 ( -0.000 -0.000 0.000) 0.000 16.299 ( -0.000 -0.000 0.000) 0.000 17.809 ( -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 3/24192 10.0 2746.295 2746.295 4139.482 -0.000 -0.000 0.000 3/24192 20.0 341.933 341.933 291.932 -0.000 -0.000 0.000 3/24192 30.0 101.680 101.680 80.545 -0.000 -0.000 0.000 3/24192 40.0 50.559 50.559 39.717 -0.000 -0.000 0.000 3/24192 50.0 32.161 32.161 25.263 -0.000 -0.000 0.000 3/24192 60.0 23.432 23.432 18.307 -0.000 -0.000 0.000 3/24192 70.0 18.549 18.549 14.321 -0.000 -0.000 0.000 3/24192 80.0 15.491 15.491 11.769 -0.000 -0.000 0.000 3/24192 90.0 13.410 13.410 10.005 -0.000 -0.000 0.000 3/24192 100.0 11.898 11.898 8.715 -0.000 -0.000 0.000 3/24192 110.0 10.742 10.742 7.733 -0.000 -0.000 0.000 3/24192 120.0 9.823 9.823 6.959 -0.000 -0.000 0.000 3/24192 130.0 9.071 9.071 6.333 -0.000 -0.000 0.000 3/24192 140.0 8.439 8.439 5.817 -0.000 -0.000 0.000 3/24192 150.0 7.899 7.899 5.382 -0.000 -0.000 0.000 3/24192 160.0 7.430 7.430 5.011 -0.000 -0.000 0.000 3/24192 170.0 7.017 7.017 4.690 -0.000 -0.000 0.000 3/24192 180.0 6.652 6.652 4.410 -0.000 -0.000 0.000 3/24192 190.0 6.324 6.324 4.162 -0.000 -0.000 0.000 3/24192 200.0 6.029 6.029 3.942 -0.000 -0.000 0.000 3/24192 210.0 5.762 5.762 3.745 -0.000 -0.000 0.000 3/24192 220.0 5.518 5.518 3.567 -0.000 -0.000 0.000 3/24192 230.0 5.294 5.294 3.406 -0.000 -0.000 0.000 3/24192 240.0 5.088 5.088 3.259 -0.000 -0.000 0.000 3/24192 250.0 4.899 4.899 3.125 -0.000 -0.000 0.000 3/24192 260.0 4.723 4.723 3.001 -0.000 -0.000 0.000 3/24192 270.0 4.559 4.559 2.887 -0.000 -0.000 0.000 3/24192 280.0 4.407 4.407 2.782 -0.000 -0.000 0.000 3/24192 290.0 4.264 4.264 2.684 -0.000 -0.000 0.000 3/24192 300.0 4.131 4.131 2.593 -0.000 -0.000 0.000 3/24192 310.0 4.005 4.005 2.508 -0.000 -0.000 0.000 3/24192 320.0 3.887 3.887 2.428 -0.000 -0.000 0.000 3/24192 330.0 3.776 3.776 2.354 -0.000 -0.000 0.000 3/24192 340.0 3.671 3.671 2.284 -0.000 -0.000 0.000 3/24192 350.0 3.572 3.572 2.218 -0.000 -0.000 0.000 3/24192 360.0 3.478 3.478 2.155 -0.000 -0.000 0.000 3/24192 370.0 3.388 3.388 2.096 -0.000 -0.000 0.000 3/24192 380.0 3.304 3.304 2.041 -0.000 -0.000 0.000 3/24192 390.0 3.223 3.223 1.988 -0.000 -0.000 0.000 3/24192 400.0 3.146 3.146 1.938 -0.000 -0.000 0.000 3/24192 410.0 3.073 3.073 1.890 -0.000 -0.000 0.000 3/24192 420.0 3.003 3.003 1.845 -0.000 -0.000 0.000 3/24192 430.0 2.936 2.936 1.802 -0.000 -0.000 0.000 3/24192 440.0 2.872 2.872 1.760 -0.000 -0.000 0.000 3/24192 450.0 2.811 2.811 1.721 -0.000 -0.000 0.000 3/24192 460.0 2.752 2.752 1.684 -0.000 -0.000 0.000 3/24192 470.0 2.696 2.696 1.647 -0.000 -0.000 0.000 3/24192 480.0 2.642 2.642 1.613 -0.000 -0.000 0.000 3/24192 490.0 2.590 2.590 1.580 -0.000 -0.000 0.000 3/24192 500.0 2.540 2.540 1.548 -0.000 -0.000 0.000 3/24192 510.0 2.491 2.491 1.518 -0.000 -0.000 0.000 3/24192 520.0 2.445 2.445 1.488 -0.000 -0.000 0.000 3/24192 530.0 2.400 2.400 1.460 -0.000 -0.000 0.000 3/24192 540.0 2.357 2.357 1.433 -0.000 -0.000 0.000 3/24192 550.0 2.316 2.316 1.407 -0.000 -0.000 0.000 3/24192 560.0 2.276 2.276 1.382 -0.000 -0.000 0.000 3/24192 570.0 2.237 2.237 1.357 -0.000 -0.000 0.000 3/24192 580.0 2.199 2.199 1.334 -0.000 -0.000 0.000 3/24192 590.0 2.163 2.163 1.311 -0.000 -0.000 0.000 3/24192 600.0 2.128 2.128 1.289 -0.000 -0.000 0.000 3/24192 610.0 2.094 2.094 1.268 -0.000 -0.000 0.000 3/24192 620.0 2.061 2.061 1.248 -0.000 -0.000 0.000 3/24192 630.0 2.029 2.029 1.228 -0.000 -0.000 0.000 3/24192 640.0 1.998 1.998 1.209 -0.000 -0.000 0.000 3/24192 650.0 1.968 1.968 1.190 -0.000 -0.000 0.000 3/24192 660.0 1.939 1.939 1.172 -0.000 -0.000 0.000 3/24192 670.0 1.911 1.911 1.154 -0.000 -0.000 0.000 3/24192 680.0 1.883 1.883 1.137 -0.000 -0.000 0.000 3/24192 690.0 1.857 1.857 1.121 -0.000 -0.000 0.000 3/24192 700.0 1.831 1.831 1.105 -0.000 -0.000 0.000 3/24192 710.0 1.805 1.805 1.089 -0.000 -0.000 0.000 3/24192 720.0 1.781 1.781 1.074 -0.000 -0.000 0.000 3/24192 730.0 1.757 1.757 1.059 -0.000 -0.000 0.000 3/24192 740.0 1.733 1.733 1.045 -0.000 -0.000 0.000 3/24192 750.0 1.711 1.711 1.031 -0.000 -0.000 0.000 3/24192 760.0 1.689 1.689 1.017 -0.000 -0.000 0.000 3/24192 770.0 1.667 1.667 1.004 -0.000 -0.000 0.000 3/24192 780.0 1.646 1.646 0.991 -0.000 -0.000 0.000 3/24192 790.0 1.626 1.626 0.979 -0.000 -0.000 0.000 3/24192 800.0 1.606 1.606 0.967 -0.000 -0.000 0.000 3/24192 810.0 1.586 1.586 0.955 -0.000 -0.000 0.000 3/24192 820.0 1.567 1.567 0.943 -0.000 -0.000 0.000 3/24192 830.0 1.549 1.549 0.932 -0.000 -0.000 0.000 3/24192 840.0 1.530 1.530 0.920 -0.000 -0.000 0.000 3/24192 850.0 1.513 1.513 0.910 -0.000 -0.000 0.000 3/24192 860.0 1.495 1.495 0.899 -0.000 -0.000 0.000 3/24192 870.0 1.478 1.478 0.889 -0.000 -0.000 0.000 3/24192 880.0 1.462 1.462 0.879 -0.000 -0.000 0.000 3/24192 890.0 1.446 1.446 0.869 -0.000 -0.000 0.000 3/24192 900.0 1.430 1.430 0.859 -0.000 -0.000 0.000 3/24192 910.0 1.414 1.414 0.850 -0.000 -0.000 0.000 3/24192 920.0 1.399 1.399 0.840 -0.000 -0.000 0.000 3/24192 930.0 1.384 1.384 0.831 -0.000 -0.000 0.000 3/24192 940.0 1.370 1.370 0.822 -0.000 -0.000 0.000 3/24192 950.0 1.355 1.355 0.814 -0.000 -0.000 0.000 3/24192 960.0 1.341 1.341 0.805 -0.000 -0.000 0.000 3/24192 970.0 1.328 1.328 0.797 -0.000 -0.000 0.000 3/24192 980.0 1.314 1.314 0.789 -0.000 -0.000 0.000 3/24192 990.0 1.301 1.301 0.781 -0.000 -0.000 0.000 3/24192 1000.0 1.288 1.288 0.773 -0.000 -0.000 0.000 3/24192 Thermal conductivity related properties were written into "kappa-m41224.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:25:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|