----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:54:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.063205730000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.063205730000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.548178730000000 Atomic positions (fractional): *1 O 0.00000000000000 0.50000000000000 0.80491920996949 15.999 2 O 0.50000000000000 0.00000000000000 0.19508079003051 15.999 *3 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 4 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 *5 Rb 0.50000000000000 0.00000000000000 0.64229482592927 85.468 6 Rb 0.00000000000000 0.50000000000000 0.35770517407073 85.468 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.063205730000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.063205730000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.548178730000000 Atomic positions (fractional): *1 O 0.00000000000000 0.50000000000000 0.80491920996949 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.19508079003051 15.999 > 2 *3 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 3 4 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 4 *5 Rb 0.50000000000000 0.00000000000000 0.64229482592927 85.468 > 5 6 Rb 0.00000000000000 0.50000000000000 0.35770517407073 85.468 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.189617190000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.189617190000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.096357460000000 Atomic positions (fractional): *1 O 0.00000000000000 0.16666666666667 0.40245960498474 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.40245960498474 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.40245960498474 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.40245960498474 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.40245960498474 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.40245960498474 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.40245960498474 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.40245960498474 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.40245960498474 15.999 > 1 10 O 0.00000000000000 0.16666666666667 0.90245960498474 15.999 > 1 11 O 0.33333333333333 0.16666666666667 0.90245960498474 15.999 > 1 12 O 0.66666666666667 0.16666666666667 0.90245960498474 15.999 > 1 13 O 0.00000000000000 0.50000000000000 0.90245960498474 15.999 > 1 14 O 0.33333333333333 0.50000000000000 0.90245960498474 15.999 > 1 15 O 0.66666666666667 0.50000000000000 0.90245960498474 15.999 > 1 16 O 0.00000000000000 0.83333333333333 0.90245960498474 15.999 > 1 17 O 0.33333333333333 0.83333333333333 0.90245960498474 15.999 > 1 18 O 0.66666666666667 0.83333333333333 0.90245960498474 15.999 > 1 19 O 0.16666666666667 0.00000000000000 0.09754039501525 15.999 > 2 20 O 0.50000000000000 0.00000000000000 0.09754039501525 15.999 > 2 21 O 0.83333333333333 0.00000000000000 0.09754039501525 15.999 > 2 22 O 0.16666666666667 0.33333333333333 0.09754039501525 15.999 > 2 23 O 0.50000000000000 0.33333333333333 0.09754039501525 15.999 > 2 24 O 0.83333333333333 0.33333333333333 0.09754039501525 15.999 > 2 25 O 0.16666666666667 0.66666666666667 0.09754039501525 15.999 > 2 26 O 0.50000000000000 0.66666666666667 0.09754039501525 15.999 > 2 27 O 0.83333333333333 0.66666666666667 0.09754039501525 15.999 > 2 28 O 0.16666666666667 0.00000000000000 0.59754039501526 15.999 > 2 29 O 0.50000000000000 0.00000000000000 0.59754039501526 15.999 > 2 30 O 0.83333333333333 0.00000000000000 0.59754039501526 15.999 > 2 31 O 0.16666666666667 0.33333333333333 0.59754039501526 15.999 > 2 32 O 0.50000000000000 0.33333333333333 0.59754039501526 15.999 > 2 33 O 0.83333333333333 0.33333333333333 0.59754039501526 15.999 > 2 34 O 0.16666666666667 0.66666666666667 0.59754039501526 15.999 > 2 35 O 0.50000000000000 0.66666666666667 0.59754039501526 15.999 > 2 36 O 0.83333333333333 0.66666666666667 0.59754039501526 15.999 > 2 *37 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 3 38 Na 0.33333333333333 0.00000000000000 0.00000000000000 22.990 > 3 39 Na 0.66666666666667 0.00000000000000 0.00000000000000 22.990 > 3 40 Na 0.00000000000000 0.33333333333333 0.00000000000000 22.990 > 3 41 Na 0.33333333333333 0.33333333333333 0.00000000000000 22.990 > 3 42 Na 0.66666666666667 0.33333333333333 0.00000000000000 22.990 > 3 43 Na 0.00000000000000 0.66666666666667 0.00000000000000 22.990 > 3 44 Na 0.33333333333333 0.66666666666667 0.00000000000000 22.990 > 3 45 Na 0.66666666666667 0.66666666666667 0.00000000000000 22.990 > 3 46 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 3 47 Na 0.33333333333333 0.00000000000000 0.50000000000000 22.990 > 3 48 Na 0.66666666666667 0.00000000000000 0.50000000000000 22.990 > 3 49 Na 0.00000000000000 0.33333333333333 0.50000000000000 22.990 > 3 50 Na 0.33333333333333 0.33333333333333 0.50000000000000 22.990 > 3 51 Na 0.66666666666667 0.33333333333333 0.50000000000000 22.990 > 3 52 Na 0.00000000000000 0.66666666666667 0.50000000000000 22.990 > 3 53 Na 0.33333333333333 0.66666666666667 0.50000000000000 22.990 > 3 54 Na 0.66666666666667 0.66666666666667 0.50000000000000 22.990 > 3 55 Na 0.16666666666667 0.16666666666667 0.00000000000000 22.990 > 4 56 Na 0.50000000000000 0.16666666666667 0.00000000000000 22.990 > 4 57 Na 0.83333333333333 0.16666666666667 0.00000000000000 22.990 > 4 58 Na 0.16666666666667 0.50000000000000 0.00000000000000 22.990 > 4 59 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 4 60 Na 0.83333333333333 0.50000000000000 0.00000000000000 22.990 > 4 61 Na 0.16666666666667 0.83333333333333 0.00000000000000 22.990 > 4 62 Na 0.50000000000000 0.83333333333333 0.00000000000000 22.990 > 4 63 Na 0.83333333333333 0.83333333333333 0.00000000000000 22.990 > 4 64 Na 0.16666666666667 0.16666666666667 0.50000000000000 22.990 > 4 65 Na 0.50000000000000 0.16666666666667 0.50000000000000 22.990 > 4 66 Na 0.83333333333333 0.16666666666667 0.50000000000000 22.990 > 4 67 Na 0.16666666666667 0.50000000000000 0.50000000000000 22.990 > 4 68 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 4 69 Na 0.83333333333333 0.50000000000000 0.50000000000000 22.990 > 4 70 Na 0.16666666666667 0.83333333333333 0.50000000000000 22.990 > 4 71 Na 0.50000000000000 0.83333333333333 0.50000000000000 22.990 > 4 72 Na 0.83333333333333 0.83333333333333 0.50000000000000 22.990 > 4 *73 Rb 0.16666666666667 0.00000000000000 0.32114741296463 85.468 > 5 74 Rb 0.50000000000000 0.00000000000000 0.32114741296463 85.468 > 5 75 Rb 0.83333333333333 0.00000000000000 0.32114741296463 85.468 > 5 76 Rb 0.16666666666667 0.33333333333333 0.32114741296463 85.468 > 5 77 Rb 0.50000000000000 0.33333333333333 0.32114741296463 85.468 > 5 78 Rb 0.83333333333333 0.33333333333333 0.32114741296463 85.468 > 5 79 Rb 0.16666666666667 0.66666666666667 0.32114741296463 85.468 > 5 80 Rb 0.50000000000000 0.66666666666667 0.32114741296463 85.468 > 5 81 Rb 0.83333333333333 0.66666666666667 0.32114741296463 85.468 > 5 82 Rb 0.16666666666667 0.00000000000000 0.82114741296463 85.468 > 5 83 Rb 0.50000000000000 0.00000000000000 0.82114741296463 85.468 > 5 84 Rb 0.83333333333333 0.00000000000000 0.82114741296463 85.468 > 5 85 Rb 0.16666666666667 0.33333333333333 0.82114741296463 85.468 > 5 86 Rb 0.50000000000000 0.33333333333333 0.82114741296463 85.468 > 5 87 Rb 0.83333333333333 0.33333333333333 0.82114741296463 85.468 > 5 88 Rb 0.16666666666667 0.66666666666667 0.82114741296463 85.468 > 5 89 Rb 0.50000000000000 0.66666666666667 0.82114741296463 85.468 > 5 90 Rb 0.83333333333333 0.66666666666667 0.82114741296463 85.468 > 5 91 Rb 0.00000000000000 0.16666666666667 0.17885258703537 85.468 > 6 92 Rb 0.33333333333333 0.16666666666667 0.17885258703537 85.468 > 6 93 Rb 0.66666666666667 0.16666666666667 0.17885258703537 85.468 > 6 94 Rb 0.00000000000000 0.50000000000000 0.17885258703537 85.468 > 6 95 Rb 0.33333333333333 0.50000000000000 0.17885258703537 85.468 > 6 96 Rb 0.66666666666667 0.50000000000000 0.17885258703537 85.468 > 6 97 Rb 0.00000000000000 0.83333333333333 0.17885258703537 85.468 > 6 98 Rb 0.33333333333333 0.83333333333333 0.17885258703537 85.468 > 6 99 Rb 0.66666666666667 0.83333333333333 0.17885258703537 85.468 > 6 100 Rb 0.00000000000000 0.16666666666667 0.67885258703537 85.468 > 6 101 Rb 0.33333333333333 0.16666666666667 0.67885258703537 85.468 > 6 102 Rb 0.66666666666667 0.16666666666667 0.67885258703537 85.468 > 6 103 Rb 0.00000000000000 0.50000000000000 0.67885258703537 85.468 > 6 104 Rb 0.33333333333333 0.50000000000000 0.67885258703537 85.468 > 6 105 Rb 0.66666666666667 0.50000000000000 0.67885258703537 85.468 > 6 106 Rb 0.00000000000000 0.83333333333333 0.67885258703537 85.468 > 6 107 Rb 0.33333333333333 0.83333333333333 0.67885258703537 85.468 > 6 108 Rb 0.66666666666667 0.83333333333333 0.67885258703537 85.468 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5074241 0.0000000 0.0000000 0.0000000 3.5074241 0.0000000 0.0000000 0.0000000 3.6270012 -------------------------- Born effective charges -------------------------- 1 O -2.0509113 0.0000000 0.0000000 0.0000000 -2.0509113 0.0000000 0.0000000 0.0000000 -2.0578197 2 O -2.0509113 0.0000000 0.0000000 0.0000000 -2.0509113 0.0000000 0.0000000 0.0000000 -2.0578197 3 Na 0.9200671 0.0000000 0.0000000 0.0000000 0.9200671 0.0000000 0.0000000 0.0000000 0.9407101 4 Na 0.9200671 0.0000000 0.0000000 0.0000000 0.9200671 0.0000000 0.0000000 0.0000000 0.9407101 5 Rb 1.1308441 0.0000000 0.0000000 0.0000000 1.1308441 0.0000000 0.0000000 0.0000000 1.1171097 6 Rb 1.1308441 0.0000000 0.0000000 0.0000000 1.1308441 0.0000000 0.0000000 0.0000000 1.1171097 ---------------------------------------------------------------------------- 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: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.138 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.144 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:54:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:54:23]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.063205730000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.063205730000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.548178730000000 Atomic positions (fractional): 1 O 0.00000000000000 0.50000000000000 0.80491920996949 15.999 2 O 0.50000000000000 0.00000000000000 0.19508079003051 15.999 3 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 4 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 5 Rb 0.50000000000000 0.00000000000000 0.64229482592927 85.468 6 Rb 0.00000000000000 0.50000000000000 0.35770517407073 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.189617190000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.189617190000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.096357460000000 Atomic positions (fractional): 1 O 0.00000000000000 0.16666666666667 0.40245960498474 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.40245960498474 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.40245960498474 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.40245960498474 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.40245960498474 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.40245960498474 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.40245960498474 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.40245960498474 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.40245960498474 15.999 > 1 10 O 0.00000000000000 0.16666666666667 0.90245960498474 15.999 > 1 11 O 0.33333333333333 0.16666666666667 0.90245960498474 15.999 > 1 12 O 0.66666666666667 0.16666666666667 0.90245960498474 15.999 > 1 13 O 0.00000000000000 0.50000000000000 0.90245960498474 15.999 > 1 14 O 0.33333333333333 0.50000000000000 0.90245960498474 15.999 > 1 15 O 0.66666666666667 0.50000000000000 0.90245960498474 15.999 > 1 16 O 0.00000000000000 0.83333333333333 0.90245960498474 15.999 > 1 17 O 0.33333333333333 0.83333333333333 0.90245960498474 15.999 > 1 18 O 0.66666666666667 0.83333333333333 0.90245960498474 15.999 > 1 19 O 0.16666666666667 0.00000000000000 0.09754039501525 15.999 > 19 20 O 0.50000000000000 0.00000000000000 0.09754039501525 15.999 > 19 21 O 0.83333333333333 0.00000000000000 0.09754039501525 15.999 > 19 22 O 0.16666666666667 0.33333333333333 0.09754039501525 15.999 > 19 23 O 0.50000000000000 0.33333333333333 0.09754039501525 15.999 > 19 24 O 0.83333333333333 0.33333333333333 0.09754039501525 15.999 > 19 25 O 0.16666666666667 0.66666666666667 0.09754039501525 15.999 > 19 26 O 0.50000000000000 0.66666666666667 0.09754039501525 15.999 > 19 27 O 0.83333333333333 0.66666666666667 0.09754039501525 15.999 > 19 28 O 0.16666666666667 0.00000000000000 0.59754039501526 15.999 > 19 29 O 0.50000000000000 0.00000000000000 0.59754039501526 15.999 > 19 30 O 0.83333333333333 0.00000000000000 0.59754039501526 15.999 > 19 31 O 0.16666666666667 0.33333333333333 0.59754039501526 15.999 > 19 32 O 0.50000000000000 0.33333333333333 0.59754039501526 15.999 > 19 33 O 0.83333333333333 0.33333333333333 0.59754039501526 15.999 > 19 34 O 0.16666666666667 0.66666666666667 0.59754039501526 15.999 > 19 35 O 0.50000000000000 0.66666666666667 0.59754039501526 15.999 > 19 36 O 0.83333333333333 0.66666666666667 0.59754039501526 15.999 > 19 37 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 37 38 Na 0.33333333333333 0.00000000000000 0.00000000000000 22.990 > 37 39 Na 0.66666666666667 0.00000000000000 0.00000000000000 22.990 > 37 40 Na 0.00000000000000 0.33333333333333 0.00000000000000 22.990 > 37 41 Na 0.33333333333333 0.33333333333333 0.00000000000000 22.990 > 37 42 Na 0.66666666666667 0.33333333333333 0.00000000000000 22.990 > 37 43 Na 0.00000000000000 0.66666666666667 0.00000000000000 22.990 > 37 44 Na 0.33333333333333 0.66666666666667 0.00000000000000 22.990 > 37 45 Na 0.66666666666667 0.66666666666667 0.00000000000000 22.990 > 37 46 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 37 47 Na 0.33333333333333 0.00000000000000 0.50000000000000 22.990 > 37 48 Na 0.66666666666667 0.00000000000000 0.50000000000000 22.990 > 37 49 Na 0.00000000000000 0.33333333333333 0.50000000000000 22.990 > 37 50 Na 0.33333333333333 0.33333333333333 0.50000000000000 22.990 > 37 51 Na 0.66666666666667 0.33333333333333 0.50000000000000 22.990 > 37 52 Na 0.00000000000000 0.66666666666667 0.50000000000000 22.990 > 37 53 Na 0.33333333333333 0.66666666666667 0.50000000000000 22.990 > 37 54 Na 0.66666666666667 0.66666666666667 0.50000000000000 22.990 > 37 55 Na 0.16666666666667 0.16666666666667 0.00000000000000 22.990 > 55 56 Na 0.50000000000000 0.16666666666667 0.00000000000000 22.990 > 55 57 Na 0.83333333333333 0.16666666666667 0.00000000000000 22.990 > 55 58 Na 0.16666666666667 0.50000000000000 0.00000000000000 22.990 > 55 59 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 55 60 Na 0.83333333333333 0.50000000000000 0.00000000000000 22.990 > 55 61 Na 0.16666666666667 0.83333333333333 0.00000000000000 22.990 > 55 62 Na 0.50000000000000 0.83333333333333 0.00000000000000 22.990 > 55 63 Na 0.83333333333333 0.83333333333333 0.00000000000000 22.990 > 55 64 Na 0.16666666666667 0.16666666666667 0.50000000000000 22.990 > 55 65 Na 0.50000000000000 0.16666666666667 0.50000000000000 22.990 > 55 66 Na 0.83333333333333 0.16666666666667 0.50000000000000 22.990 > 55 67 Na 0.16666666666667 0.50000000000000 0.50000000000000 22.990 > 55 68 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 55 69 Na 0.83333333333333 0.50000000000000 0.50000000000000 22.990 > 55 70 Na 0.16666666666667 0.83333333333333 0.50000000000000 22.990 > 55 71 Na 0.50000000000000 0.83333333333333 0.50000000000000 22.990 > 55 72 Na 0.83333333333333 0.83333333333333 0.50000000000000 22.990 > 55 73 Rb 0.16666666666667 0.00000000000000 0.32114741296463 85.468 > 73 74 Rb 0.50000000000000 0.00000000000000 0.32114741296463 85.468 > 73 75 Rb 0.83333333333333 0.00000000000000 0.32114741296463 85.468 > 73 76 Rb 0.16666666666667 0.33333333333333 0.32114741296463 85.468 > 73 77 Rb 0.50000000000000 0.33333333333333 0.32114741296463 85.468 > 73 78 Rb 0.83333333333333 0.33333333333333 0.32114741296463 85.468 > 73 79 Rb 0.16666666666667 0.66666666666667 0.32114741296463 85.468 > 73 80 Rb 0.50000000000000 0.66666666666667 0.32114741296463 85.468 > 73 81 Rb 0.83333333333333 0.66666666666667 0.32114741296463 85.468 > 73 82 Rb 0.16666666666667 0.00000000000000 0.82114741296463 85.468 > 73 83 Rb 0.50000000000000 0.00000000000000 0.82114741296463 85.468 > 73 84 Rb 0.83333333333333 0.00000000000000 0.82114741296463 85.468 > 73 85 Rb 0.16666666666667 0.33333333333333 0.82114741296463 85.468 > 73 86 Rb 0.50000000000000 0.33333333333333 0.82114741296463 85.468 > 73 87 Rb 0.83333333333333 0.33333333333333 0.82114741296463 85.468 > 73 88 Rb 0.16666666666667 0.66666666666667 0.82114741296463 85.468 > 73 89 Rb 0.50000000000000 0.66666666666667 0.82114741296463 85.468 > 73 90 Rb 0.83333333333333 0.66666666666667 0.82114741296463 85.468 > 73 91 Rb 0.00000000000000 0.16666666666667 0.17885258703537 85.468 > 91 92 Rb 0.33333333333333 0.16666666666667 0.17885258703537 85.468 > 91 93 Rb 0.66666666666667 0.16666666666667 0.17885258703537 85.468 > 91 94 Rb 0.00000000000000 0.50000000000000 0.17885258703537 85.468 > 91 95 Rb 0.33333333333333 0.50000000000000 0.17885258703537 85.468 > 91 96 Rb 0.66666666666667 0.50000000000000 0.17885258703537 85.468 > 91 97 Rb 0.00000000000000 0.83333333333333 0.17885258703537 85.468 > 91 98 Rb 0.33333333333333 0.83333333333333 0.17885258703537 85.468 > 91 99 Rb 0.66666666666667 0.83333333333333 0.17885258703537 85.468 > 91 100 Rb 0.00000000000000 0.16666666666667 0.67885258703537 85.468 > 91 101 Rb 0.33333333333333 0.16666666666667 0.67885258703537 85.468 > 91 102 Rb 0.66666666666667 0.16666666666667 0.67885258703537 85.468 > 91 103 Rb 0.00000000000000 0.50000000000000 0.67885258703537 85.468 > 91 104 Rb 0.33333333333333 0.50000000000000 0.67885258703537 85.468 > 91 105 Rb 0.66666666666667 0.50000000000000 0.67885258703537 85.468 > 91 106 Rb 0.00000000000000 0.83333333333333 0.67885258703537 85.468 > 91 107 Rb 0.33333333333333 0.83333333333333 0.67885258703537 85.468 > 91 108 Rb 0.66666666666667 0.83333333333333 0.67885258703537 85.468 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5074241 0.0000000 0.0000000 0.0000000 3.5074241 0.0000000 0.0000000 0.0000000 3.6270012 -------------------------- Born effective charges -------------------------- 1 O -2.0509113 0.0000000 0.0000000 0.0000000 -2.0509113 0.0000000 0.0000000 0.0000000 -2.0578197 2 O -2.0509113 0.0000000 0.0000000 0.0000000 -2.0509113 0.0000000 0.0000000 0.0000000 -2.0578197 3 Na 0.9200671 0.0000000 0.0000000 0.0000000 0.9200671 0.0000000 0.0000000 0.0000000 0.9407101 4 Na 0.9200671 0.0000000 0.0000000 0.0000000 0.9200671 0.0000000 0.0000000 0.0000000 0.9407101 5 Rb 1.1308441 0.0000000 0.0000000 0.0000000 1.1308441 0.0000000 0.0000000 0.0000000 1.1171097 6 Rb 1.1308441 0.0000000 0.0000000 0.0000000 1.1308441 0.0000000 0.0000000 0.0000000 1.1171097 ---------------------------------------------------------------------------- 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[ 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 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:54:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:54:27]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.063205730000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.063205730000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.548178730000000 Atomic positions (fractional): 1 O 0.00000000000000 0.50000000000000 0.80491920996949 15.999 2 O 0.50000000000000 0.00000000000000 0.19508079003051 15.999 3 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 4 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 5 Rb 0.50000000000000 0.00000000000000 0.64229482592927 85.468 6 Rb 0.00000000000000 0.50000000000000 0.35770517407073 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.189617190000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.189617190000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.096357460000000 Atomic positions (fractional): 1 O 0.00000000000000 0.16666666666667 0.40245960498474 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.40245960498474 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.40245960498474 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.40245960498474 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.40245960498474 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.40245960498474 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.40245960498474 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.40245960498474 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.40245960498474 15.999 > 1 10 O 0.00000000000000 0.16666666666667 0.90245960498474 15.999 > 1 11 O 0.33333333333333 0.16666666666667 0.90245960498474 15.999 > 1 12 O 0.66666666666667 0.16666666666667 0.90245960498474 15.999 > 1 13 O 0.00000000000000 0.50000000000000 0.90245960498474 15.999 > 1 14 O 0.33333333333333 0.50000000000000 0.90245960498474 15.999 > 1 15 O 0.66666666666667 0.50000000000000 0.90245960498474 15.999 > 1 16 O 0.00000000000000 0.83333333333333 0.90245960498474 15.999 > 1 17 O 0.33333333333333 0.83333333333333 0.90245960498474 15.999 > 1 18 O 0.66666666666667 0.83333333333333 0.90245960498474 15.999 > 1 19 O 0.16666666666667 0.00000000000000 0.09754039501525 15.999 > 19 20 O 0.50000000000000 0.00000000000000 0.09754039501525 15.999 > 19 21 O 0.83333333333333 0.00000000000000 0.09754039501525 15.999 > 19 22 O 0.16666666666667 0.33333333333333 0.09754039501525 15.999 > 19 23 O 0.50000000000000 0.33333333333333 0.09754039501525 15.999 > 19 24 O 0.83333333333333 0.33333333333333 0.09754039501525 15.999 > 19 25 O 0.16666666666667 0.66666666666667 0.09754039501525 15.999 > 19 26 O 0.50000000000000 0.66666666666667 0.09754039501525 15.999 > 19 27 O 0.83333333333333 0.66666666666667 0.09754039501525 15.999 > 19 28 O 0.16666666666667 0.00000000000000 0.59754039501526 15.999 > 19 29 O 0.50000000000000 0.00000000000000 0.59754039501526 15.999 > 19 30 O 0.83333333333333 0.00000000000000 0.59754039501526 15.999 > 19 31 O 0.16666666666667 0.33333333333333 0.59754039501526 15.999 > 19 32 O 0.50000000000000 0.33333333333333 0.59754039501526 15.999 > 19 33 O 0.83333333333333 0.33333333333333 0.59754039501526 15.999 > 19 34 O 0.16666666666667 0.66666666666667 0.59754039501526 15.999 > 19 35 O 0.50000000000000 0.66666666666667 0.59754039501526 15.999 > 19 36 O 0.83333333333333 0.66666666666667 0.59754039501526 15.999 > 19 37 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 37 38 Na 0.33333333333333 0.00000000000000 0.00000000000000 22.990 > 37 39 Na 0.66666666666667 0.00000000000000 0.00000000000000 22.990 > 37 40 Na 0.00000000000000 0.33333333333333 0.00000000000000 22.990 > 37 41 Na 0.33333333333333 0.33333333333333 0.00000000000000 22.990 > 37 42 Na 0.66666666666667 0.33333333333333 0.00000000000000 22.990 > 37 43 Na 0.00000000000000 0.66666666666667 0.00000000000000 22.990 > 37 44 Na 0.33333333333333 0.66666666666667 0.00000000000000 22.990 > 37 45 Na 0.66666666666667 0.66666666666667 0.00000000000000 22.990 > 37 46 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 37 47 Na 0.33333333333333 0.00000000000000 0.50000000000000 22.990 > 37 48 Na 0.66666666666667 0.00000000000000 0.50000000000000 22.990 > 37 49 Na 0.00000000000000 0.33333333333333 0.50000000000000 22.990 > 37 50 Na 0.33333333333333 0.33333333333333 0.50000000000000 22.990 > 37 51 Na 0.66666666666667 0.33333333333333 0.50000000000000 22.990 > 37 52 Na 0.00000000000000 0.66666666666667 0.50000000000000 22.990 > 37 53 Na 0.33333333333333 0.66666666666667 0.50000000000000 22.990 > 37 54 Na 0.66666666666667 0.66666666666667 0.50000000000000 22.990 > 37 55 Na 0.16666666666667 0.16666666666667 0.00000000000000 22.990 > 55 56 Na 0.50000000000000 0.16666666666667 0.00000000000000 22.990 > 55 57 Na 0.83333333333333 0.16666666666667 0.00000000000000 22.990 > 55 58 Na 0.16666666666667 0.50000000000000 0.00000000000000 22.990 > 55 59 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 55 60 Na 0.83333333333333 0.50000000000000 0.00000000000000 22.990 > 55 61 Na 0.16666666666667 0.83333333333333 0.00000000000000 22.990 > 55 62 Na 0.50000000000000 0.83333333333333 0.00000000000000 22.990 > 55 63 Na 0.83333333333333 0.83333333333333 0.00000000000000 22.990 > 55 64 Na 0.16666666666667 0.16666666666667 0.50000000000000 22.990 > 55 65 Na 0.50000000000000 0.16666666666667 0.50000000000000 22.990 > 55 66 Na 0.83333333333333 0.16666666666667 0.50000000000000 22.990 > 55 67 Na 0.16666666666667 0.50000000000000 0.50000000000000 22.990 > 55 68 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 55 69 Na 0.83333333333333 0.50000000000000 0.50000000000000 22.990 > 55 70 Na 0.16666666666667 0.83333333333333 0.50000000000000 22.990 > 55 71 Na 0.50000000000000 0.83333333333333 0.50000000000000 22.990 > 55 72 Na 0.83333333333333 0.83333333333333 0.50000000000000 22.990 > 55 73 Rb 0.16666666666667 0.00000000000000 0.32114741296463 85.468 > 73 74 Rb 0.50000000000000 0.00000000000000 0.32114741296463 85.468 > 73 75 Rb 0.83333333333333 0.00000000000000 0.32114741296463 85.468 > 73 76 Rb 0.16666666666667 0.33333333333333 0.32114741296463 85.468 > 73 77 Rb 0.50000000000000 0.33333333333333 0.32114741296463 85.468 > 73 78 Rb 0.83333333333333 0.33333333333333 0.32114741296463 85.468 > 73 79 Rb 0.16666666666667 0.66666666666667 0.32114741296463 85.468 > 73 80 Rb 0.50000000000000 0.66666666666667 0.32114741296463 85.468 > 73 81 Rb 0.83333333333333 0.66666666666667 0.32114741296463 85.468 > 73 82 Rb 0.16666666666667 0.00000000000000 0.82114741296463 85.468 > 73 83 Rb 0.50000000000000 0.00000000000000 0.82114741296463 85.468 > 73 84 Rb 0.83333333333333 0.00000000000000 0.82114741296463 85.468 > 73 85 Rb 0.16666666666667 0.33333333333333 0.82114741296463 85.468 > 73 86 Rb 0.50000000000000 0.33333333333333 0.82114741296463 85.468 > 73 87 Rb 0.83333333333333 0.33333333333333 0.82114741296463 85.468 > 73 88 Rb 0.16666666666667 0.66666666666667 0.82114741296463 85.468 > 73 89 Rb 0.50000000000000 0.66666666666667 0.82114741296463 85.468 > 73 90 Rb 0.83333333333333 0.66666666666667 0.82114741296463 85.468 > 73 91 Rb 0.00000000000000 0.16666666666667 0.17885258703537 85.468 > 91 92 Rb 0.33333333333333 0.16666666666667 0.17885258703537 85.468 > 91 93 Rb 0.66666666666667 0.16666666666667 0.17885258703537 85.468 > 91 94 Rb 0.00000000000000 0.50000000000000 0.17885258703537 85.468 > 91 95 Rb 0.33333333333333 0.50000000000000 0.17885258703537 85.468 > 91 96 Rb 0.66666666666667 0.50000000000000 0.17885258703537 85.468 > 91 97 Rb 0.00000000000000 0.83333333333333 0.17885258703537 85.468 > 91 98 Rb 0.33333333333333 0.83333333333333 0.17885258703537 85.468 > 91 99 Rb 0.66666666666667 0.83333333333333 0.17885258703537 85.468 > 91 100 Rb 0.00000000000000 0.16666666666667 0.67885258703537 85.468 > 91 101 Rb 0.33333333333333 0.16666666666667 0.67885258703537 85.468 > 91 102 Rb 0.66666666666667 0.16666666666667 0.67885258703537 85.468 > 91 103 Rb 0.00000000000000 0.50000000000000 0.67885258703537 85.468 > 91 104 Rb 0.33333333333333 0.50000000000000 0.67885258703537 85.468 > 91 105 Rb 0.66666666666667 0.50000000000000 0.67885258703537 85.468 > 91 106 Rb 0.00000000000000 0.83333333333333 0.67885258703537 85.468 > 91 107 Rb 0.33333333333333 0.83333333333333 0.67885258703537 85.468 > 91 108 Rb 0.66666666666667 0.83333333333333 0.67885258703537 85.468 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.5074241 0.0000000 0.0000000 0.0000000 3.5074241 0.0000000 0.0000000 0.0000000 3.6270012 -------------------------- Born effective charges -------------------------- 1 O -2.0509113 0.0000000 0.0000000 0.0000000 -2.0509113 0.0000000 0.0000000 0.0000000 -2.0578197 2 O -2.0509113 0.0000000 0.0000000 0.0000000 -2.0509113 0.0000000 0.0000000 0.0000000 -2.0578197 3 Na 0.9200671 0.0000000 0.0000000 0.0000000 0.9200671 0.0000000 0.0000000 0.0000000 0.9407101 4 Na 0.9200671 0.0000000 0.0000000 0.0000000 0.9200671 0.0000000 0.0000000 0.0000000 0.9407101 5 Rb 1.1308441 0.0000000 0.0000000 0.0000000 1.1308441 0.0000000 0.0000000 0.0000000 1.1171097 6 Rb 1.1308441 0.0000000 0.0000000 0.0000000 1.1308441 0.0000000 0.0000000 0.0000000 1.1171097 ---------------------------------------------------------------------------- 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 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 12 12 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.87, Number of G-points: 303, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/140) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 140 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 2.384 ( -0.000 -0.000 -0.000) 0.000 2.384 ( 0.000 0.000 0.000) 0.000 2.586 ( -0.000 0.000 0.000) 0.000 2.586 ( 0.000 0.000 -0.000) 0.000 3.276 ( -0.000 0.000 -0.000) 0.000 4.555 ( 0.000 -0.000 0.000) 0.000 5.390 ( 0.000 -0.000 0.000) 0.000 6.386 ( 0.000 0.000 -0.000) 0.000 6.386 ( 0.000 0.000 0.000) 0.000 7.156 ( 0.000 0.000 0.000) 0.000 7.156 ( -0.000 0.000 0.000) 0.000 7.907 ( 0.000 -0.000 0.000) 0.000 7.907 ( 0.000 0.000 0.000) 0.000 8.416 ( 0.000 0.000 0.000) 0.000 8.819 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/140) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.409 ( 21.148 0.000 0.000) 21.148 0.488 ( 22.265 0.000 0.000) 22.265 0.833 ( 38.086 0.000 0.000) 38.086 2.500 ( 11.256 0.000 0.000) 11.256 2.564 ( -2.123 0.000 0.000) 2.123 2.589 ( 0.336 0.000 0.000) 0.336 2.979 ( -9.497 0.000 0.000) 9.497 3.567 ( 17.823 0.000 0.000) 17.823 4.560 ( 0.701 0.000 0.000) 0.701 5.420 ( 2.954 0.000 0.000) 2.954 6.356 ( -2.992 0.000 0.000) 2.992 6.586 ( 18.498 0.000 0.000) 18.498 7.170 ( 1.312 0.000 0.000) 1.312 7.864 ( -4.218 0.000 0.000) 4.218 7.884 ( -2.186 0.000 0.000) 2.186 8.376 ( -3.699 0.000 0.000) 3.699 8.734 ( -8.227 0.000 0.000) 8.227 10.937 ( -2.313 0.000 0.000) 2.313 ======================= Grid point 2 (3/140) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( 23.299 0.000 0.000) 23.299 0.895 ( 17.364 0.000 0.000) 17.364 1.501 ( 25.506 0.000 0.000) 25.506 2.499 ( -4.149 0.000 0.000) 4.149 2.605 ( 1.553 0.000 0.000) 1.553 2.835 ( 20.943 0.000 0.000) 20.943 2.858 ( -1.502 0.000 0.000) 1.502 3.979 ( 22.639 0.000 0.000) 22.639 4.593 ( 2.761 0.000 0.000) 2.761 5.509 ( 5.655 0.000 0.000) 5.655 6.260 ( -6.470 0.000 0.000) 6.470 7.076 ( 26.886 0.000 0.000) 26.886 7.209 ( 2.393 0.000 0.000) 2.393 7.736 ( -8.047 0.000 0.000) 8.047 7.821 ( -3.786 0.000 0.000) 3.786 8.283 ( -4.529 0.000 0.000) 4.529 8.489 ( -15.331 0.000 0.000) 15.331 10.862 ( -5.091 0.000 0.000) 5.091 ======================= Grid point 3 (4/140) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( 13.515 0.000 0.000) 13.515 1.329 ( 20.474 0.000 0.000) 20.474 1.845 ( 8.643 0.000 0.000) 8.643 2.395 ( -5.987 0.000 0.000) 5.987 2.668 ( 4.993 0.000 0.000) 4.993 2.924 ( 6.893 0.000 0.000) 6.893 3.331 ( 26.613 0.000 0.000) 26.613 4.500 ( 27.879 0.000 0.000) 27.879 4.683 ( 6.262 0.000 0.000) 6.262 5.648 ( 7.711 0.000 0.000) 7.711 6.085 ( -10.687 0.000 0.000) 10.687 7.266 ( 3.103 0.000 0.000) 3.103 7.449 ( -3.383 0.000 0.000) 3.383 7.628 ( 4.666 0.000 0.000) 4.666 7.735 ( -4.466 0.000 0.000) 4.466 8.119 ( -20.298 0.000 0.000) 20.298 8.288 ( 9.956 0.000 0.000) 9.956 10.724 ( -8.485 0.000 0.000) 8.485 ======================= Grid point 4 (5/140) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.463 ( 11.548 0.000 0.000) 11.548 1.668 ( 12.019 0.000 0.000) 12.019 1.926 ( 0.946 0.000 0.000) 0.946 2.256 ( -7.554 0.000 0.000) 7.554 2.820 ( 9.535 0.000 0.000) 9.535 3.075 ( 6.503 0.000 0.000) 6.503 3.899 ( 28.200 0.000 0.000) 28.200 4.862 ( 11.384 0.000 0.000) 11.384 5.084 ( 27.390 0.000 0.000) 27.390 5.818 ( -15.439 0.000 0.000) 15.439 5.823 ( 9.632 0.000 0.000) 9.632 7.220 ( -13.833 0.000 0.000) 13.833 7.333 ( 3.445 0.000 0.000) 3.445 7.581 ( -9.568 0.000 0.000) 9.568 7.643 ( -4.367 0.000 0.000) 4.367 7.683 ( -21.255 0.000 0.000) 21.255 8.730 ( 27.989 0.000 0.000) 27.989 10.510 ( -12.483 0.000 0.000) 12.483 ======================= Grid point 5 (6/140) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.688 ( 10.546 0.000 0.000) 10.546 1.833 ( 4.847 0.000 0.000) 4.847 1.923 ( -0.827 0.000 0.000) 0.827 2.087 ( -8.803 0.000 0.000) 8.803 3.020 ( 8.805 0.000 0.000) 8.805 3.164 ( 1.975 0.000 0.000) 1.975 4.469 ( 27.051 0.000 0.000) 27.051 5.147 ( 15.809 0.000 0.000) 15.809 5.452 ( -20.137 0.000 0.000) 20.137 5.498 ( 9.234 0.000 0.000) 9.234 6.092 ( 18.240 0.000 0.000) 18.240 6.912 ( -16.491 0.000 0.000) 16.491 7.305 ( -13.857 0.000 0.000) 13.857 7.340 ( -11.906 0.000 0.000) 11.906 7.405 ( 3.567 0.000 0.000) 3.567 7.558 ( -3.977 0.000 0.000) 3.977 9.304 ( 26.792 0.000 0.000) 26.792 10.208 ( -17.066 0.000 0.000) 17.066 ======================= Grid point 6 (7/140) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.896 ( -1.882 0.000 0.000) 1.882 1.896 ( 1.882 0.000 0.000) 1.882 1.897 ( -9.753 0.000 0.000) 9.753 1.897 ( 9.753 0.000 0.000) 9.753 3.149 ( -3.516 0.000 0.000) 3.516 3.149 ( 3.516 0.000 0.000) 3.516 4.996 ( -24.170 0.000 0.000) 24.170 4.996 ( 24.170 0.000 0.000) 24.170 5.450 ( -11.369 0.000 0.000) 11.369 5.450 ( 11.369 0.000 0.000) 11.369 6.524 ( -21.304 0.000 0.000) 21.304 6.524 ( 21.304 0.000 0.000) 21.304 7.178 ( -1.918 0.000 0.000) 1.918 7.178 ( 1.918 0.000 0.000) 1.918 7.480 ( -3.689 0.000 0.000) 3.689 7.480 ( 3.689 0.000 0.000) 3.689 9.807 ( -22.087 0.000 0.000) 22.087 9.807 ( 22.087 0.000 0.000) 22.087 ======================= Grid point 14 (8/140) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 15.872 15.872 0.000) 22.446 0.665 ( 13.276 13.276 0.000) 18.776 1.128 ( 23.908 23.908 0.000) 33.811 2.487 ( 5.424 5.424 0.000) 7.671 2.496 ( -4.167 -4.167 0.000) 5.893 2.639 ( 2.496 2.496 0.000) 3.530 2.966 ( -3.200 -3.200 0.000) 4.526 3.820 ( 18.894 18.894 0.000) 26.720 4.569 ( 1.022 1.022 0.000) 1.446 5.445 ( 2.578 2.578 0.000) 3.645 6.523 ( 6.158 6.158 0.000) 8.709 6.579 ( 8.510 8.510 0.000) 12.035 7.142 ( -0.652 -0.652 0.000) 0.922 7.766 ( -6.507 -6.507 0.000) 9.202 7.916 ( 0.235 0.235 0.000) 0.332 8.338 ( -3.452 -3.452 0.000) 4.882 8.650 ( -8.086 -8.086 0.000) 11.435 10.922 ( -2.045 -2.045 0.000) 2.893 ======================= Grid point 15 (9/140) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( 12.982 3.453 0.000) 13.433 0.984 ( 20.859 10.603 0.000) 23.399 1.616 ( 20.527 10.956 0.000) 23.267 2.406 ( -4.469 -6.202 0.000) 7.644 2.685 ( 2.154 4.933 0.000) 5.383 2.739 ( 17.089 -1.071 0.000) 17.123 2.924 ( 1.728 1.144 0.000) 2.072 4.250 ( 22.865 22.365 0.000) 31.985 4.610 ( 3.203 1.758 0.000) 3.654 5.526 ( 5.200 1.715 0.000) 5.476 6.437 ( -7.368 16.113 0.000) 17.718 7.029 ( 25.379 -4.576 0.000) 25.789 7.160 ( 2.091 -3.552 0.000) 4.122 7.610 ( -8.621 -7.423 0.000) 11.376 7.895 ( -1.408 2.384 0.000) 2.769 8.250 ( -4.611 -2.652 0.000) 5.319 8.410 ( -14.987 -7.605 0.000) 16.806 10.846 ( -5.364 -1.907 0.000) 5.693 ======================= Grid point 16 (10/140) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( 10.815 -2.569 0.000) 11.116 1.397 ( 18.044 6.124 0.000) 19.055 1.909 ( 8.316 6.603 0.000) 10.619 2.317 ( -4.179 -5.837 0.000) 7.179 2.742 ( 3.924 5.590 0.000) 6.830 2.949 ( 6.274 2.291 0.000) 6.679 3.260 ( 26.559 -4.653 0.000) 26.964 4.709 ( 6.655 2.580 0.000) 7.138 4.753 ( 25.748 21.758 0.000) 33.710 5.655 ( 7.274 0.783 0.000) 7.316 6.236 ( -12.333 13.372 0.000) 18.191 7.219 ( 3.585 -4.017 0.000) 5.384 7.370 ( -3.536 -14.457 0.000) 14.884 7.448 ( -1.179 -0.226 0.000) 1.200 7.942 ( 4.631 10.045 0.000) 11.061 8.050 ( -19.631 -6.601 0.000) 20.711 8.220 ( 7.744 -6.265 0.000) 9.961 10.700 ( -8.930 -2.460 0.000) 9.263 ======================= Grid point 17 (11/140) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( 9.178 -6.530 0.000) 11.264 1.675 ( 8.444 0.173 0.000) 8.446 2.007 ( 2.508 7.282 0.000) 7.701 2.236 ( -3.775 -1.138 0.000) 3.943 2.863 ( 7.892 3.802 0.000) 8.760 3.079 ( 5.738 0.613 0.000) 5.771 3.847 ( 29.601 -4.162 0.000) 29.892 4.893 ( 11.419 3.043 0.000) 11.817 5.269 ( 22.901 16.517 0.000) 28.236 5.825 ( 9.817 0.434 0.000) 9.827 5.930 ( -17.534 9.370 0.000) 19.880 7.143 ( -13.370 -7.139 0.000) 15.156 7.303 ( 4.490 -2.855 0.000) 5.321 7.384 ( -6.239 -7.179 0.000) 9.511 7.633 ( -20.067 -4.771 0.000) 20.627 7.881 ( -7.460 11.485 0.000) 13.696 8.671 ( 28.713 -5.444 0.000) 29.224 10.477 ( -12.920 -3.231 0.000) 13.318 ======================= Grid point 18 (12/140) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.563 ( 7.527 -9.393 0.000) 12.037 1.752 ( -0.242 -6.760 0.000) 6.765 2.047 ( 1.889 9.113 0.000) 9.307 2.160 ( -3.551 5.870 0.000) 6.860 3.035 ( 7.791 1.498 0.000) 7.934 3.161 ( 1.942 -0.025 0.000) 1.942 4.449 ( 28.732 -2.242 0.000) 28.819 5.171 ( 14.769 2.316 0.000) 14.950 5.523 ( -21.635 5.490 0.000) 22.320 5.575 ( 4.621 6.966 0.000) 8.360 6.107 ( 18.187 2.144 0.000) 18.313 6.847 ( -15.426 -4.691 0.000) 16.124 7.240 ( -6.971 -5.513 0.000) 8.887 7.268 ( -12.267 -3.295 0.000) 12.702 7.417 ( 5.072 0.820 0.000) 5.138 7.709 ( -8.595 9.769 0.000) 13.012 9.253 ( 27.001 -4.766 0.000) 27.418 10.167 ( -17.404 -3.929 0.000) 17.842 ======================= Grid point 19 (13/140) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.694 ( -4.927 -10.245 0.000) 11.368 1.694 ( 4.927 -10.245 0.000) 11.368 2.094 ( -2.791 9.568 0.000) 9.966 2.094 ( 2.791 9.568 0.000) 9.966 3.151 ( -3.115 0.279 0.000) 3.127 3.151 ( 3.115 0.279 0.000) 3.127 5.012 ( -25.770 0.408 0.000) 25.773 5.012 ( 25.770 0.408 0.000) 25.773 5.483 ( -11.459 3.360 0.000) 11.942 5.483 ( 11.459 3.360 0.000) 11.942 6.501 ( -18.547 -1.088 0.000) 18.579 6.501 ( 18.547 -1.088 0.000) 18.579 7.146 ( -0.577 -2.544 0.000) 2.609 7.146 ( 0.577 -2.544 0.000) 2.609 7.546 ( -7.192 5.225 0.000) 8.890 7.546 ( 7.192 5.225 0.000) 8.890 9.760 ( -22.309 -4.426 0.000) 22.743 9.760 ( 22.309 -4.426 0.000) 22.743 ======================= Grid point 28 (14/140) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 215 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( 3.810 3.810 0.000) 5.389 1.262 ( 15.163 15.163 0.000) 21.444 1.889 ( 13.297 13.297 0.000) 18.805 2.284 ( -5.251 -5.251 0.000) 7.426 2.778 ( 4.081 4.081 0.000) 5.771 2.850 ( 11.950 11.950 0.000) 16.900 2.944 ( 1.875 1.875 0.000) 2.651 4.671 ( 4.278 4.278 0.000) 6.050 4.761 ( 25.826 25.826 0.000) 36.523 5.583 ( 3.872 3.872 0.000) 5.475 6.741 ( -0.124 -0.124 0.000) 0.175 6.975 ( 9.289 9.289 0.000) 13.136 7.108 ( -0.899 -0.899 0.000) 1.272 7.497 ( -2.494 -2.494 0.000) 3.527 7.875 ( -3.260 -3.260 0.000) 4.610 8.187 ( -13.859 -13.859 0.000) 19.600 8.203 ( -1.704 -1.704 0.000) 2.409 10.771 ( -5.570 -5.570 0.000) 7.877 ======================= Grid point 29 (15/140) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( 5.060 -4.522 0.000) 6.786 1.541 ( 10.325 6.485 0.000) 12.193 2.097 ( 6.775 10.359 0.000) 12.378 2.215 ( -0.828 -2.915 0.000) 3.030 2.858 ( 3.999 5.349 0.000) 6.678 3.007 ( 4.613 3.194 0.000) 5.611 3.227 ( 23.409 2.838 0.000) 23.580 4.791 ( 7.618 5.513 0.000) 9.404 5.276 ( 23.768 27.306 0.000) 36.201 5.684 ( 6.086 2.186 0.000) 6.466 6.486 ( -17.937 4.142 0.000) 18.409 7.129 ( 2.909 -4.055 0.000) 4.990 7.158 ( 0.815 -1.984 0.000) 2.145 7.467 ( -5.871 3.432 0.000) 6.801 7.859 ( -17.499 -11.611 0.000) 21.001 7.976 ( 18.962 -10.688 0.000) 21.766 8.163 ( -2.465 4.759 0.000) 5.359 10.616 ( -9.606 -5.951 0.000) 11.300 ======================= Grid point 30 (16/140) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 370 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( 5.941 -9.463 0.000) 11.173 1.642 ( -0.118 -4.015 0.000) 4.017 2.191 ( 3.137 9.783 0.000) 10.273 2.252 ( 3.302 3.357 0.000) 4.708 2.956 ( 5.722 4.790 0.000) 7.462 3.107 ( 4.530 2.185 0.000) 5.030 3.771 ( 28.655 -2.360 0.000) 28.752 4.987 ( 11.407 6.113 0.000) 12.942 5.663 ( 10.594 17.326 0.000) 20.308 5.873 ( 14.696 7.281 0.000) 16.401 6.066 ( -22.611 -0.448 0.000) 22.615 7.067 ( -8.841 4.205 0.000) 9.790 7.222 ( 5.624 -4.842 0.000) 7.421 7.283 ( -8.803 -3.849 0.000) 9.608 7.502 ( -15.897 -7.387 0.000) 17.529 8.054 ( -6.621 4.478 0.000) 7.993 8.535 ( 29.481 -6.608 0.000) 30.212 10.377 ( -13.713 -6.580 0.000) 15.209 ======================= Grid point 31 (17/140) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( 6.235 -11.478 0.000) 13.062 1.583 ( -4.650 -9.391 0.000) 10.479 2.245 ( 2.307 9.657 0.000) 9.929 2.298 ( 0.708 7.237 0.000) 7.272 3.081 ( 5.812 2.829 0.000) 6.464 3.174 ( 1.725 1.466 0.000) 2.264 4.373 ( 29.615 -4.801 0.000) 30.001 5.239 ( 10.909 4.174 0.000) 11.680 5.581 ( -22.614 -1.955 0.000) 22.699 5.730 ( -2.555 6.583 0.000) 7.061 6.219 ( 16.563 9.391 0.000) 19.040 6.824 ( -13.680 4.147 0.000) 14.295 7.149 ( -4.647 -3.387 0.000) 5.751 7.182 ( -8.541 -4.654 0.000) 9.727 7.430 ( 8.917 0.505 0.000) 8.931 7.879 ( -10.178 6.320 0.000) 11.981 9.123 ( 27.148 -7.473 0.000) 28.158 10.052 ( -18.039 -7.195 0.000) 19.421 ======================= Grid point 32 (18/140) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 215 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( -5.929 -11.384 0.000) 12.835 1.472 ( 5.929 -11.384 0.000) 12.835 2.286 ( -1.564 9.006 0.000) 9.141 2.286 ( 1.564 9.006 0.000) 9.141 3.168 ( -2.387 1.570 0.000) 2.857 3.168 ( 2.387 1.570 0.000) 2.857 4.967 ( -27.642 -5.186 0.000) 28.124 4.967 ( 27.642 -5.186 0.000) 28.124 5.577 ( -11.247 5.122 0.000) 12.358 5.577 ( 11.247 5.122 0.000) 12.358 6.534 ( -14.464 4.760 0.000) 15.227 6.534 ( 14.464 4.760 0.000) 15.227 7.095 ( -0.011 -1.955 0.000) 1.955 7.095 ( 0.011 -1.955 0.000) 1.955 7.651 ( -11.594 4.606 0.000) 12.476 7.651 ( 11.594 4.606 0.000) 12.476 9.635 ( -22.660 -7.549 0.000) 23.884 9.635 ( 22.660 -7.549 0.000) 23.884 ======================= Grid point 42 (19/140) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( -2.136 -2.136 0.000) 3.021 1.601 ( -1.309 -1.309 0.000) 1.852 2.236 ( 4.943 4.943 0.000) 6.991 2.279 ( 6.687 6.687 0.000) 9.457 2.958 ( 4.517 4.517 0.000) 6.388 3.084 ( 4.308 4.308 0.000) 6.093 3.400 ( 13.967 13.967 0.000) 19.753 4.937 ( 8.633 8.633 0.000) 12.209 5.744 ( 3.778 3.778 0.000) 5.344 5.816 ( 23.984 23.984 0.000) 33.919 6.297 ( -17.946 -17.946 0.000) 25.379 7.077 ( -0.490 -0.490 0.000) 0.693 7.217 ( 1.163 1.163 0.000) 1.644 7.596 ( -13.338 -13.338 0.000) 18.863 7.651 ( -6.458 -6.458 0.000) 9.133 7.745 ( 10.802 10.802 0.000) 15.276 8.256 ( 3.916 3.916 0.000) 5.538 10.453 ( -9.981 -9.981 0.000) 14.115 ======================= Grid point 43 (20/140) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( 1.875 -8.485 0.000) 8.690 1.514 ( -6.138 -7.916 0.000) 10.017 2.363 ( 5.920 6.686 0.000) 8.930 2.375 ( 3.248 7.661 0.000) 8.321 3.050 ( 4.654 4.381 0.000) 6.391 3.170 ( 3.677 3.821 0.000) 5.303 3.779 ( 22.184 3.726 0.000) 22.495 5.142 ( 11.109 8.909 0.000) 14.240 5.819 ( 3.070 3.194 0.000) 4.430 5.870 ( -22.607 -16.185 0.000) 27.803 6.224 ( 14.760 19.736 0.000) 24.645 7.119 ( 3.421 -4.551 0.000) 5.693 7.176 ( -5.209 -4.255 0.000) 6.726 7.327 ( -15.552 12.956 0.000) 20.241 7.363 ( -6.740 -5.086 0.000) 8.444 8.061 ( 4.218 -1.094 0.000) 4.358 8.453 ( 20.557 -1.325 0.000) 20.599 10.206 ( -14.077 -10.109 0.000) 17.331 ======================= Grid point 44 (21/140) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( 5.116 -11.794 0.000) 12.856 1.374 ( -7.187 -10.814 0.000) 12.984 2.428 ( 2.018 7.929 0.000) 8.181 2.447 ( 2.101 7.009 0.000) 7.317 3.146 ( 4.372 3.414 0.000) 5.547 3.222 ( 1.212 3.076 0.000) 3.306 4.277 ( 25.763 -3.841 0.000) 26.047 5.291 ( -11.554 -3.685 0.000) 12.128 5.480 ( -0.654 -2.101 0.000) 2.200 5.830 ( -3.089 3.759 0.000) 4.866 6.439 ( 8.249 9.186 0.000) 12.347 6.927 ( -15.552 0.290 0.000) 15.555 7.104 ( -2.566 -2.144 0.000) 3.344 7.153 ( -3.990 6.166 0.000) 7.345 7.458 ( 12.904 3.292 0.000) 13.317 7.983 ( -8.771 5.115 0.000) 10.154 8.963 ( 25.695 -7.862 0.000) 26.871 9.875 ( -18.203 -10.008 0.000) 20.773 ======================= Grid point 45 (22/140) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( -6.798 -12.200 0.000) 13.966 1.229 ( 6.798 -12.200 0.000) 13.966 2.458 ( -0.724 7.591 0.000) 7.625 2.458 ( 0.724 7.591 0.000) 7.625 3.214 ( -1.999 2.791 0.000) 3.433 3.214 ( 1.999 2.791 0.000) 3.433 4.814 ( -26.102 -8.949 0.000) 27.594 4.814 ( 26.102 -8.949 0.000) 27.594 5.680 ( -10.691 5.091 0.000) 11.841 5.680 ( 10.691 5.091 0.000) 11.841 6.639 ( -11.967 2.867 0.000) 12.306 6.639 ( 11.967 2.867 0.000) 12.306 7.095 ( -1.549 2.495 0.000) 2.937 7.095 ( 1.549 2.495 0.000) 2.937 7.746 ( -13.668 5.735 0.000) 14.823 7.746 ( 13.668 5.735 0.000) 14.823 9.459 ( -22.343 -9.475 0.000) 24.269 9.459 ( 22.343 -9.475 0.000) 24.269 ======================= Grid point 56 (23/140) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 215 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( -3.918 -3.918 0.000) 5.541 1.335 ( -9.193 -9.193 0.000) 13.001 2.494 ( 5.490 5.490 0.000) 7.764 2.497 ( 4.351 4.351 0.000) 6.153 3.136 ( 4.091 4.091 0.000) 5.786 3.248 ( 3.261 3.261 0.000) 4.612 3.936 ( 11.589 11.589 0.000) 16.390 5.346 ( 10.677 10.677 0.000) 15.100 5.485 ( -20.149 -20.149 0.000) 28.495 5.880 ( 2.787 2.787 0.000) 3.942 6.496 ( 4.947 4.947 0.000) 6.996 7.044 ( -8.355 -8.355 0.000) 11.816 7.076 ( 0.465 0.465 0.000) 0.658 7.358 ( 6.561 6.561 0.000) 9.279 7.416 ( -5.082 -5.082 0.000) 7.186 8.174 ( 9.102 9.102 0.000) 12.872 8.472 ( 5.798 5.798 0.000) 8.200 9.961 ( -13.782 -13.782 0.000) 19.490 ======================= Grid point 57 (24/140) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( 2.362 -9.313 0.000) 9.608 1.147 ( -8.907 -11.073 0.000) 14.211 2.563 ( 2.256 5.235 0.000) 5.701 2.574 ( 2.275 5.208 0.000) 5.684 3.217 ( 3.639 3.484 0.000) 5.038 3.290 ( 0.727 3.166 0.000) 3.248 4.240 ( 17.472 0.613 0.000) 17.483 5.057 ( -21.008 -14.739 0.000) 25.663 5.579 ( 11.368 8.179 0.000) 14.005 5.905 ( -1.511 3.712 0.000) 4.008 6.513 ( 0.710 -1.562 0.000) 1.715 6.834 ( -11.601 -7.360 0.000) 13.739 7.097 ( 1.545 0.504 0.000) 1.625 7.267 ( -7.131 1.357 0.000) 7.259 7.619 ( 16.137 12.815 0.000) 20.606 8.169 ( -7.623 13.980 0.000) 15.923 8.800 ( 21.777 -8.219 0.000) 23.276 9.640 ( -17.487 -12.919 0.000) 21.741 ======================= Grid point 58 (25/140) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 215 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( -6.924 -11.568 0.000) 13.482 0.981 ( 6.924 -11.568 0.000) 13.482 2.592 ( -0.429 5.365 0.000) 5.382 2.592 ( 0.429 5.365 0.000) 5.382 3.277 ( -1.935 3.114 0.000) 3.666 3.277 ( 1.935 3.114 0.000) 3.666 4.631 ( -20.238 -8.270 0.000) 21.862 4.631 ( 20.238 -8.270 0.000) 21.862 5.794 ( -8.835 6.087 0.000) 10.729 5.794 ( 8.835 6.087 0.000) 10.729 6.611 ( -8.811 -4.672 0.000) 9.973 6.611 ( 8.811 -4.672 0.000) 9.973 7.152 ( -4.037 1.408 0.000) 4.275 7.152 ( 4.037 1.408 0.000) 4.275 7.939 ( -14.083 13.579 0.000) 19.564 7.939 ( 14.083 13.579 0.000) 19.564 9.246 ( -20.856 -11.396 0.000) 23.766 9.246 ( 20.856 -11.397 0.000) 23.766 ======================= Grid point 70 (26/140) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( -2.853 -2.853 0.000) 4.034 0.931 ( -9.608 -9.608 0.000) 13.588 2.644 ( 2.686 2.686 0.000) 3.799 2.653 ( 2.421 2.421 0.000) 3.424 3.285 ( 3.027 3.027 0.000) 4.280 3.337 ( 1.156 1.156 0.000) 1.635 4.312 ( 6.371 6.371 0.000) 9.009 4.755 ( -14.079 -14.079 0.000) 19.911 5.761 ( 9.006 9.006 0.000) 12.736 5.968 ( 1.457 1.457 0.000) 2.060 6.453 ( -2.180 -2.180 0.000) 3.083 6.658 ( -9.227 -9.227 0.000) 13.049 7.108 ( 0.889 0.889 0.000) 1.258 7.222 ( -4.035 -4.035 0.000) 5.707 7.939 ( 16.954 16.954 0.000) 23.976 8.455 ( 4.523 4.523 0.000) 6.397 8.676 ( 3.737 3.737 0.000) 5.285 9.344 ( -15.991 -15.991 0.000) 22.615 ======================= Grid point 71 (27/140) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( -5.004 -7.895 0.000) 9.348 0.775 ( 5.004 -7.895 0.000) 9.348 2.675 ( -0.292 2.700 0.000) 2.716 2.675 ( 0.292 2.700 0.000) 2.716 3.333 ( -1.436 2.177 0.000) 2.608 3.333 ( 1.436 2.177 0.000) 2.608 4.494 ( -11.119 -4.792 0.000) 12.108 4.494 ( 11.119 -4.792 0.000) 12.108 5.923 ( -5.902 6.001 0.000) 8.417 5.923 ( 5.902 6.001 0.000) 8.417 6.490 ( -5.983 -6.164 0.000) 8.591 6.490 ( 5.983 -6.164 0.000) 8.591 7.146 ( -2.917 -1.221 0.000) 3.163 7.146 ( 2.917 -1.221 0.000) 3.163 8.270 ( -14.566 17.348 0.000) 22.652 8.270 ( 14.566 17.348 0.000) 22.652 8.989 ( -18.287 -13.585 0.000) 22.781 8.989 ( 18.287 -13.585 0.000) 22.781 ======================= Grid point 90 (28/140) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( 0.000 0.000 0.000) 0.000 0.688 ( 0.000 0.000 0.000) 0.000 2.702 ( 0.000 0.000 0.000) 0.000 2.702 ( 0.000 0.000 0.000) 0.000 3.357 ( 0.000 0.000 0.000) 0.000 3.357 ( 0.000 0.000 0.000) 0.000 4.443 ( 0.000 0.000 0.000) 0.000 4.443 ( 0.000 0.000 0.000) 0.000 5.998 ( 0.000 0.000 0.000) 0.000 5.998 ( 0.000 0.000 0.000) 0.000 6.412 ( 0.000 0.000 0.000) 0.000 6.412 ( 0.000 0.000 0.000) 0.000 7.130 ( 0.000 0.000 0.000) 0.000 7.130 ( 0.000 0.000 0.000) 0.000 8.547 ( 0.000 0.000 0.000) 0.000 8.547 ( 0.000 0.000 0.000) 0.000 8.756 ( -0.000 -0.000 0.000) 0.000 8.756 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 169 (29/140) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.347 ( 0.000 0.000 18.031) 18.031 0.347 ( 0.000 0.000 18.031) 18.031 0.699 ( 0.000 0.000 36.247) 36.247 2.269 ( 0.000 0.000 -9.516) 9.516 2.269 ( 0.000 0.000 -9.516) 9.516 2.664 ( 0.000 -0.000 5.703) 5.703 2.664 ( 0.000 0.000 5.703) 5.703 3.245 ( 0.000 0.000 -3.332) 3.332 5.390 ( 0.000 0.000 0.042) 0.042 5.755 ( 0.000 0.000 -12.329) 12.329 6.395 ( 0.000 0.000 0.849) 0.849 6.395 ( 0.000 0.000 0.849) 0.849 7.152 ( 0.000 -0.000 -0.456) 0.456 7.152 ( -0.000 0.000 -0.456) 0.456 7.906 ( 0.000 0.000 -0.104) 0.104 7.906 ( 0.000 0.000 -0.104) 0.104 8.925 ( 0.000 0.000 10.229) 10.229 11.339 ( 0.000 0.000 -0.368) 0.368 ======================= Grid point 170 (30/140) ======================= q-point: ( 0.08 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.479 ( 12.299 0.000 9.838) 15.750 0.593 ( 17.764 0.000 9.955) 20.363 1.094 ( 29.226 0.000 22.490) 36.877 2.358 ( 7.561 0.000 -9.555) 12.185 2.518 ( 5.382 0.000 -11.344) 12.556 2.674 ( 1.956 0.000 6.178) 6.480 2.783 ( 8.356 0.000 -4.830) 9.651 3.356 ( 14.871 0.000 -8.256) 17.009 5.057 ( -27.104 0.000 20.497) 33.981 5.421 ( 2.957 0.000 0.088) 2.958 6.364 ( -2.994 0.000 0.849) 3.112 6.594 ( 17.900 0.000 0.927) 17.924 7.165 ( 1.311 0.000 -0.458) 1.388 7.738 ( 16.047 0.000 -31.371) 35.237 7.870 ( -2.597 0.000 -1.363) 2.933 7.883 ( -2.178 0.000 -0.096) 2.180 8.992 ( 1.891 0.000 13.620) 13.750 11.068 ( -14.985 0.000 6.325) 16.265 ======================= Grid point 171 (31/140) ======================= q-point: ( 0.17 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 19.087 0.000 -2.723) 19.280 0.946 ( 15.774 0.000 5.084) 16.573 1.643 ( 20.755 0.000 11.781) 23.865 2.455 ( -0.285 0.000 -4.338) 4.347 2.576 ( 3.570 0.000 -2.702) 4.477 2.858 ( 17.649 0.000 2.057) 17.769 2.859 ( 2.389 0.000 1.210) 2.678 3.812 ( 26.437 0.000 -11.944) 29.010 4.755 ( -6.135 0.000 9.523) 11.328 5.510 ( 5.602 0.000 0.069) 5.603 6.268 ( -6.491 0.000 0.829) 6.543 7.067 ( 26.051 0.000 -0.809) 26.063 7.204 ( 2.399 0.000 -0.455) 2.441 7.719 ( -7.892 0.000 -3.955) 8.827 7.821 ( -3.769 0.000 -0.070) 3.769 7.859 ( -3.616 0.000 -20.628) 20.943 8.915 ( -8.274 0.000 24.505) 25.864 10.847 ( -8.012 0.000 -1.667) 8.183 ======================= Grid point 172 (32/140) ======================= q-point: ( 0.25 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( 18.488 0.000 -9.417) 20.748 1.236 ( 12.752 0.000 2.804) 13.057 1.888 ( 4.330 0.000 1.862) 4.714 2.388 ( -5.203 0.000 -0.726) 5.253 2.700 ( 7.787 0.000 3.904) 8.711 2.960 ( 7.609 0.000 3.731) 8.474 3.327 ( 26.314 0.000 -0.402) 26.317 4.388 ( 28.256 0.000 -7.896) 29.339 4.738 ( 4.807 0.000 1.640) 5.080 5.645 ( 7.433 0.000 -0.242) 7.437 6.093 ( -10.747 0.000 0.747) 10.773 7.261 ( 3.126 0.000 -0.425) 3.155 7.447 ( -3.640 0.000 -0.468) 3.670 7.617 ( 6.313 0.000 -1.355) 6.457 7.717 ( -6.762 0.000 -20.876) 21.944 7.735 ( -4.446 0.000 -0.031) 4.447 8.755 ( -3.512 0.000 28.323) 28.540 10.688 ( -8.243 0.000 -3.711) 9.039 ======================= Grid point 173 (33/140) ======================= q-point: ( 0.33 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.480 ( 11.180 0.000 1.687) 11.307 1.531 ( 12.227 0.000 -11.544) 16.815 1.904 ( -1.326 0.000 -3.673) 3.905 2.258 ( -7.290 0.000 0.244) 7.294 2.875 ( 9.174 0.000 4.955) 10.426 3.122 ( 6.795 0.000 4.833) 8.338 3.893 ( 28.286 0.000 -0.508) 28.291 4.790 ( 12.266 0.000 -6.439) 13.854 5.086 ( 25.953 0.000 -0.813) 25.966 5.812 ( 9.115 0.000 -1.118) 9.183 5.824 ( -15.543 0.000 0.578) 15.553 7.218 ( -13.401 0.000 -0.271) 13.404 7.330 ( 3.492 0.000 -0.351) 3.510 7.431 ( -13.861 0.000 -10.695) 17.507 7.643 ( -4.363 0.000 -0.004) 4.363 7.714 ( -7.678 0.000 0.554) 7.698 8.919 ( 18.865 0.000 17.528) 25.751 10.489 ( -11.475 0.000 -2.269) 11.697 ======================= Grid point 174 (34/140) ======================= q-point: ( 0.42 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.700 ( 10.364 0.000 1.147) 10.427 1.715 ( 6.149 0.000 -10.536) 12.199 1.863 ( -2.375 0.000 -6.545) 6.962 2.094 ( -8.673 0.000 0.622) 8.695 3.059 ( 8.135 0.000 3.295) 8.777 3.210 ( 1.549 0.000 4.376) 4.642 4.466 ( 27.195 0.000 -0.255) 27.196 5.075 ( 15.741 0.000 -6.875) 17.177 5.456 ( -20.270 0.000 0.334) 20.273 5.472 ( 7.052 0.000 -2.758) 7.572 6.080 ( 18.871 0.000 -1.104) 18.903 6.915 ( -16.743 0.000 0.299) 16.745 7.194 ( -6.816 0.000 -5.364) 8.674 7.403 ( 3.629 0.000 -0.237) 3.637 7.454 ( -14.697 0.000 5.600) 15.728 7.558 ( -4.005 0.000 -0.027) 4.005 9.382 ( 23.653 0.000 7.852) 24.922 10.210 ( -15.801 0.000 0.142) 15.801 ======================= Grid point 175 (35/140) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.807 ( -3.295 0.000 -8.647) 9.254 1.807 ( 3.295 0.000 -8.647) 9.254 1.905 ( -9.639 0.000 0.858) 9.677 1.905 ( 9.639 0.000 0.858) 9.677 3.185 ( -3.847 0.000 3.154) 4.975 3.185 ( 3.847 0.000 3.154) 4.975 4.997 ( -24.317 0.000 0.046) 24.317 4.997 ( 24.317 0.000 0.046) 24.317 5.386 ( -12.437 0.000 -6.093) 13.850 5.386 ( 12.437 0.000 -6.093) 13.850 6.522 ( -21.487 0.000 -0.250) 21.489 6.522 ( 21.487 0.000 -0.250) 21.489 7.205 ( -7.648 0.000 2.384) 8.011 7.205 ( 7.648 0.000 2.384) 8.011 7.478 ( -3.744 0.000 -0.114) 3.746 7.478 ( 3.744 0.000 -0.114) 3.746 9.839 ( -20.384 0.000 3.187) 20.632 9.839 ( 20.384 0.000 3.187) 20.632 ======================= Grid point 183 (36/140) ======================= q-point: ( 0.08 0.08 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( 11.401 11.401 3.857) 16.578 0.740 ( 11.454 11.454 7.327) 17.779 1.339 ( 20.084 20.084 18.224) 33.747 2.399 ( 6.539 6.539 -7.255) 11.754 2.466 ( -2.863 -2.863 -4.331) 5.929 2.698 ( 1.704 1.704 4.257) 4.892 2.888 ( 3.264 3.264 -3.850) 6.010 3.569 ( 19.961 19.961 -13.937) 31.482 4.894 ( -10.257 -10.257 16.388) 21.886 5.447 ( 2.630 2.630 0.157) 3.723 6.531 ( 6.103 6.103 0.748) 8.663 6.586 ( 8.059 8.059 0.817) 11.427 7.138 ( -0.614 -0.614 -0.373) 0.945 7.765 ( -6.501 -6.501 -0.101) 9.194 7.818 ( 1.810 1.810 -23.573) 23.711 7.945 ( 2.504 2.504 -4.853) 6.008 8.988 ( -2.371 -2.371 18.615) 18.914 10.961 ( -7.690 -7.690 2.375) 11.131 ======================= Grid point 184 (37/140) ======================= q-point: ( 0.17 0.08 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 17.604 9.107 -4.612) 20.349 0.990 ( 12.235 3.331 4.429) 13.431 1.741 ( 15.522 8.610 9.660) 20.209 2.403 ( -2.067 -3.263 -0.074) 3.864 2.626 ( 10.077 4.214 -3.994) 11.630 2.782 ( 10.054 -0.469 2.671) 10.414 2.929 ( 3.719 1.482 1.230) 4.188 4.057 ( 25.710 20.346 -13.142) 35.322 4.760 ( -2.261 1.252 7.538) 7.969 5.528 ( 5.177 1.825 0.204) 5.493 6.444 ( -7.403 15.853 0.713) 17.511 7.019 ( 24.453 -4.715 -0.889) 24.919 7.156 ( 2.090 -3.459 -0.361) 4.057 7.608 ( -8.644 -7.226 -0.284) 11.270 7.774 ( -4.934 -3.814 -17.244) 18.337 7.956 ( -1.363 5.078 -4.766) 7.097 8.859 ( -9.402 -5.656 26.297) 28.494 10.813 ( -6.851 -3.142 -3.333) 8.241 ======================= Grid point 185 (38/140) ======================= q-point: ( 0.25 0.08 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( 10.348 -1.875 -0.354) 10.522 1.299 ( 17.193 6.329 -6.155) 19.327 1.912 ( 2.265 1.802 -1.416) 3.222 2.367 ( -2.268 -0.524 4.406) 4.983 2.754 ( 5.789 4.319 1.890) 7.466 2.983 ( 7.211 2.126 3.551) 8.314 3.260 ( 26.485 -4.440 0.010) 26.854 4.557 ( 19.654 11.472 -8.789) 24.395 4.833 ( 12.147 11.798 1.101) 16.969 5.654 ( 7.019 0.956 -0.053) 7.084 6.242 ( -12.341 13.175 0.670) 18.064 7.215 ( 3.529 -3.998 -0.454) 5.352 7.361 ( -2.512 -14.841 -1.092) 15.092 7.443 ( -2.463 -0.498 -0.845) 2.651 7.674 ( -4.040 -3.913 -18.868) 19.688 7.940 ( 2.338 10.374 -0.381) 10.641 8.682 ( -4.352 -7.092 28.545) 29.733 10.661 ( -8.430 -2.720 -4.101) 9.761 ======================= Grid point 186 (39/140) ======================= q-point: ( 0.33 0.08 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( 8.451 -6.255 -0.947) 10.557 1.598 ( 10.922 3.402 -6.374) 13.096 1.910 ( -0.871 0.809 -7.580) 7.673 2.294 ( -4.761 3.724 3.412) 6.941 2.898 ( 8.128 2.176 3.343) 9.054 3.125 ( 5.966 0.450 4.652) 7.579 3.848 ( 29.677 -3.700 0.155) 29.908 4.828 ( 11.600 3.610 -6.156) 13.619 5.254 ( 22.293 15.335 -1.981) 27.131 5.816 ( 9.174 0.695 -0.917) 9.246 5.937 ( -17.258 9.389 0.769) 19.662 7.140 ( -13.064 -7.519 -0.280) 15.076 7.286 ( 0.874 -4.322 -2.623) 5.130 7.351 ( -4.733 -4.308 -2.917) 7.034 7.526 ( -10.024 -3.825 -6.003) 12.294 7.941 ( -6.249 12.077 2.991) 13.923 8.847 ( 19.717 -7.001 16.645) 26.737 10.454 ( -11.892 -3.342 -2.416) 12.587 ======================= Grid point 187 (40/140) ======================= q-point: ( 0.42 0.08 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( 6.688 -8.746 -2.467) 11.283 1.713 ( 0.263 -5.440 -3.691) 6.579 1.937 ( 4.233 7.441 -8.362) 11.967 2.180 ( -6.089 6.968 0.518) 9.268 3.066 ( 7.500 0.692 2.548) 7.951 3.204 ( 1.477 -0.305 4.072) 4.343 4.450 ( 28.651 -1.943 0.163) 28.718 5.104 ( 14.732 2.827 -6.430) 16.321 5.497 ( -11.779 4.535 -2.540) 12.875 5.574 ( -6.813 7.659 -0.135) 10.252 6.098 ( 18.575 2.322 -0.934) 18.743 6.851 ( -15.391 -4.738 0.361) 16.108 7.161 ( -5.448 -2.759 -4.406) 7.530 7.317 ( -9.447 -6.242 1.618) 11.438 7.420 ( 5.788 1.329 0.364) 5.949 7.753 ( -10.142 10.957 3.758) 15.396 9.324 ( 24.132 -5.546 7.131) 25.768 10.167 ( -16.196 -4.106 -0.051) 16.708 ======================= Grid point 188 (41/140) ======================= q-point: (-0.50 0.08 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.661 ( -4.434 -9.054 -3.757) 10.759 1.661 ( 4.434 -9.054 -3.757) 10.759 2.052 ( -6.238 8.986 -3.445) 11.469 2.052 ( 6.238 8.986 -3.445) 11.469 3.183 ( -3.548 -0.123 2.763) 4.499 3.183 ( 3.548 -0.123 2.763) 4.499 5.009 ( -25.252 0.151 -0.280) 25.254 5.009 ( 25.252 0.151 -0.280) 25.254 5.429 ( -12.035 4.197 -5.121) 13.736 5.429 ( 12.035 4.197 -5.121) 13.736 6.499 ( -18.905 -0.938 -0.178) 18.929 6.499 ( 18.905 -0.938 -0.178) 18.929 7.157 ( -4.929 -3.402 0.941) 6.063 7.157 ( 4.929 -3.402 0.941) 6.063 7.562 ( -8.116 6.351 1.645) 10.436 7.562 ( 8.116 6.351 1.645) 10.436 9.788 ( -20.735 -4.796 2.809) 21.467 9.788 ( 20.735 -4.796 2.809) 21.467 ======================= Grid point 197 (42/140) ======================= q-point: ( 0.17 0.17 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 3.714 3.714 4.047) 6.631 1.168 ( 14.785 14.785 -7.318) 22.153 1.904 ( 4.718 4.718 -0.425) 6.685 2.377 ( 1.437 1.437 9.550) 9.764 2.753 ( 6.322 6.322 -2.363) 9.248 2.856 ( 9.722 9.722 0.383) 13.754 2.960 ( 2.565 2.565 2.091) 4.187 4.485 ( 17.531 17.531 -11.232) 27.218 4.866 ( 11.562 11.562 2.451) 16.534 5.587 ( 3.947 3.947 0.426) 5.598 6.744 ( -0.291 -0.291 0.298) 0.508 6.952 ( 8.383 8.383 -1.999) 12.023 7.106 ( -0.864 -0.864 -0.200) 1.238 7.497 ( -2.401 -2.401 0.071) 3.396 7.651 ( -7.730 -7.730 -15.968) 19.352 8.029 ( 2.110 2.110 -1.855) 3.513 8.686 ( -10.603 -10.603 28.199) 31.938 10.723 ( -5.691 -5.691 -4.924) 9.435 ======================= Grid point 198 (43/140) ======================= q-point: ( 0.25 0.17 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( 4.573 -3.230 3.289) 6.493 1.467 ( 12.664 8.696 -6.848) 16.820 1.926 ( -0.552 -0.384 -9.545) 9.569 2.420 ( 1.214 5.411 12.296) 13.489 2.845 ( 4.323 4.226 -0.960) 6.121 3.040 ( 5.394 3.264 3.570) 7.245 3.228 ( 23.892 2.831 0.137) 24.060 4.730 ( 9.147 6.998 -5.887) 12.934 5.249 ( 22.230 25.293 -3.555) 33.860 5.688 ( 5.924 2.403 0.387) 6.405 6.486 ( -17.829 3.995 0.117) 18.272 7.126 ( 2.511 -3.854 -0.393) 4.616 7.130 ( 1.084 -3.731 -2.773) 4.773 7.421 ( -9.104 -2.771 -5.977) 11.238 7.595 ( 2.198 -1.058 -8.371) 8.719 8.102 ( 7.954 4.680 0.291) 9.233 8.476 ( -7.471 -12.101 27.413) 30.883 10.574 ( -8.886 -5.770 -4.249) 11.415 ======================= Grid point 199 (44/140) ======================= q-point: ( 0.33 0.17 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( 5.318 -7.691 2.126) 9.589 1.614 ( 1.017 -2.604 -2.826) 3.975 1.970 ( 5.644 5.779 -13.026) 15.327 2.409 ( -2.154 6.915 6.776) 9.918 2.955 ( 6.305 3.071 0.039) 7.014 3.148 ( 4.532 1.880 4.123) 6.409 3.778 ( 28.742 -2.278 0.746) 28.842 4.936 ( 11.456 6.831 -5.239) 14.331 5.630 ( 10.692 17.633 -3.455) 20.908 5.866 ( 13.766 6.223 -0.670) 15.122 6.073 ( -21.883 -0.409 0.734) 21.899 7.037 ( -8.491 1.083 -2.743) 8.988 7.184 ( -0.800 -4.981 -3.451) 6.112 7.279 ( -0.141 -3.472 0.156) 3.479 7.476 ( -11.271 -0.361 -1.640) 11.395 8.144 ( -7.540 6.885 5.803) 11.744 8.647 ( 23.443 -11.635 12.295) 28.916 10.353 ( -12.762 -6.490 -2.439) 14.524 ======================= Grid point 200 (45/140) ======================= q-point: ( 0.42 0.17 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 5.528 -9.695 0.748) 11.185 1.566 ( -4.234 -8.256 -1.861) 9.463 2.109 ( 6.841 8.862 -9.313) 14.562 2.340 ( -4.318 8.151 0.777) 9.257 3.089 ( 6.179 1.498 0.519) 6.379 3.208 ( 1.075 0.823 3.092) 3.376 4.379 ( 29.347 -4.742 0.579) 29.734 5.186 ( 10.873 4.931 -5.276) 13.053 5.568 ( -19.621 -0.457 -1.183) 19.662 5.716 ( -6.224 5.324 -1.417) 8.312 6.212 ( 17.229 9.349 -0.655) 19.612 6.825 ( -11.915 4.041 0.350) 12.586 7.105 ( -3.556 -1.879 -2.842) 4.925 7.213 ( -9.001 -4.284 1.457) 10.074 7.446 ( 9.846 1.176 1.527) 10.033 7.938 ( -11.614 6.617 5.350) 14.398 9.169 ( 25.323 -8.981 4.843) 27.302 10.048 ( -17.052 -7.349 -0.391) 18.572 ======================= Grid point 201 (46/140) ======================= q-point: (-0.50 0.17 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( -5.258 -9.809 -0.719) 11.153 1.466 ( 5.258 -9.809 -0.719) 11.153 2.237 ( -5.652 8.929 -4.387) 11.442 2.237 ( 5.652 8.929 -4.387) 11.442 3.187 ( -3.087 0.667 1.477) 3.486 3.187 ( 3.087 0.667 1.477) 3.486 4.962 ( -26.665 -5.091 -0.442) 27.150 4.962 ( 26.665 -5.091 -0.442) 27.150 5.537 ( -11.112 5.617 -3.673) 12.982 5.537 ( 11.112 5.617 -3.673) 12.982 6.544 ( -15.136 5.994 0.873) 16.303 6.544 ( 15.136 5.994 0.873) 16.303 7.093 ( -2.685 -2.554 -0.242) 3.714 7.093 ( 2.685 -2.554 -0.242) 3.714 7.685 ( -12.602 5.067 3.276) 13.972 7.685 ( 12.602 5.067 3.276) 13.972 9.653 ( -21.522 -8.131 1.815) 23.078 9.653 ( 21.522 -8.131 1.815) 23.078 ======================= Grid point 211 (47/140) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( -1.401 -1.401 5.541) 5.885 1.575 ( 0.326 0.326 -2.698) 2.737 1.965 ( 5.788 5.788 -14.681) 16.808 2.523 ( 3.255 3.255 12.130) 12.975 2.927 ( 3.954 3.954 -3.111) 6.399 3.120 ( 4.453 4.453 3.863) 7.387 3.403 ( 14.162 14.162 0.253) 20.029 4.893 ( 9.220 9.220 -4.633) 13.838 5.751 ( 3.858 3.858 0.748) 5.507 5.766 ( 23.340 23.340 -5.209) 33.416 6.297 ( -17.970 -17.970 -0.088) 25.413 7.076 ( -0.491 -0.491 -0.103) 0.702 7.174 ( 1.713 1.713 -6.223) 6.678 7.294 ( -7.882 -7.882 -8.496) 14.015 7.747 ( 10.795 10.795 0.201) 15.267 8.072 ( -5.104 -5.104 18.004) 19.397 8.299 ( -2.413 -2.413 9.004) 9.628 10.420 ( -9.383 -9.383 -3.365) 13.690 ======================= Grid point 212 (48/140) ======================= q-point: ( 0.33 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( 1.733 -6.548 6.132) 9.137 1.509 ( -5.386 -6.826 -0.705) 8.724 2.130 ( 8.642 8.878 -13.177) 18.087 2.544 ( -0.875 5.500 6.903) 8.869 3.018 ( 5.000 3.084 -3.192) 6.686 3.202 ( 3.116 3.212 3.098) 5.442 3.785 ( 22.250 3.609 0.614) 22.549 5.107 ( 11.360 9.751 -3.769) 15.438 5.813 ( -0.813 2.432 -0.537) 2.620 5.876 ( -19.215 -14.469 0.484) 24.058 6.172 ( 15.223 17.515 -4.748) 23.687 7.067 ( -4.218 -1.542 -4.521) 6.372 7.161 ( 0.137 2.345 -4.335) 4.931 7.203 ( 1.041 -3.818 1.564) 4.255 7.590 ( -16.688 11.973 9.773) 22.745 8.163 ( -1.541 -5.790 10.590) 12.168 8.456 ( 22.758 -4.165 0.880) 23.153 10.187 ( -13.386 -9.794 -1.951) 16.701 ======================= Grid point 213 (49/140) ======================= q-point: ( 0.42 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( 4.334 -9.414 5.152) 11.574 1.386 ( -6.220 -9.109 1.107) 11.085 2.290 ( 6.848 8.549 -9.078) 14.226 2.499 ( -3.347 6.931 0.911) 7.751 3.125 ( 5.063 1.961 -2.225) 5.868 3.238 ( 0.241 1.978 1.272) 2.364 4.282 ( 25.541 -3.953 0.470) 25.849 5.264 ( -8.626 -1.290 -2.759) 9.148 5.474 ( -3.454 -3.433 -0.498) 4.895 5.810 ( -4.338 4.394 -1.892) 6.458 6.426 ( 11.377 8.670 -0.688) 14.321 6.948 ( -8.101 4.322 1.367) 9.283 7.113 ( -3.239 -1.364 -1.036) 3.664 7.166 ( -9.303 4.694 3.390) 10.958 7.491 ( 11.472 4.469 2.916) 12.653 8.030 ( -9.906 3.487 4.738) 11.521 8.978 ( 25.416 -9.258 1.628) 27.098 9.870 ( -17.588 -10.050 -0.560) 20.265 ======================= Grid point 214 (50/140) ======================= q-point: (-0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( -5.774 -10.013 3.239) 12.003 1.262 ( 5.774 -10.013 3.239) 12.003 2.412 ( -5.076 7.886 -4.344) 10.335 2.412 ( 5.076 7.886 -4.344) 10.335 3.210 ( -2.948 1.475 -0.724) 3.375 3.210 ( 2.948 1.475 -0.724) 3.375 4.812 ( -25.660 -8.842 -0.150) 27.141 4.812 ( 25.660 -8.842 -0.150) 27.141 5.650 ( -10.438 5.683 -2.698) 12.187 5.650 ( 10.438 5.683 -2.698) 12.187 6.689 ( -14.339 5.131 4.655) 15.925 6.689 ( 14.339 5.131 4.655) 15.925 7.079 ( -1.047 2.069 -1.526) 2.775 7.079 ( 1.047 2.069 -1.526) 2.775 7.779 ( -14.096 5.062 3.183) 15.312 7.779 ( 14.096 5.062 3.183) 15.312 9.465 ( -21.833 -10.002 0.639) 24.024 9.465 ( 21.833 -10.002 0.639) 24.024 ======================= Grid point 225 (51/140) ======================= q-point: ( 0.33 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( -2.798 -2.798 9.277) 10.085 1.356 ( -7.757 -7.757 1.940) 11.140 2.307 ( 8.048 8.048 -11.026) 15.846 2.617 ( 1.575 1.575 4.698) 5.199 3.086 ( 3.734 3.734 -5.048) 7.306 3.262 ( 2.134 2.134 1.127) 3.222 3.941 ( 11.524 11.524 0.444) 16.304 5.327 ( 11.255 11.255 -2.243) 16.074 5.483 ( -20.157 -20.157 -0.225) 28.507 5.892 ( 2.866 2.866 1.158) 4.215 6.415 ( 5.526 5.526 -5.896) 9.789 7.073 ( 0.377 0.377 -0.281) 0.603 7.110 ( -4.944 -4.944 3.796) 7.956 7.236 ( 7.506 7.506 -3.534) 11.188 7.669 ( -8.643 -8.643 17.512) 21.355 8.177 ( 9.185 9.185 0.339) 12.994 8.458 ( 5.619 5.619 -1.334) 8.057 9.949 ( -13.433 -13.433 -1.201) 19.034 ======================= Grid point 226 (52/140) ======================= q-point: ( 0.42 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( 1.971 -6.881 9.994) 12.293 1.199 ( -7.319 -8.925 5.107) 12.622 2.452 ( 6.003 7.044 -7.645) 12.004 2.614 ( -1.709 4.098 0.691) 4.494 3.169 ( 4.116 2.422 -4.873) 6.823 3.280 ( -0.474 1.752 -1.317) 2.243 4.242 ( 17.309 0.528 0.238) 17.318 5.053 ( -20.963 -14.574 -0.329) 25.533 5.568 ( 11.413 8.767 -1.265) 14.447 5.905 ( -2.587 4.813 0.089) 5.465 6.500 ( 5.760 -0.625 0.552) 5.820 6.947 ( -10.516 -4.878 8.073) 14.126 7.090 ( 1.067 0.510 -0.754) 1.403 7.277 ( -7.448 1.957 2.382) 8.060 7.655 ( 12.495 11.239 3.337) 17.134 8.177 ( -7.521 12.803 0.903) 14.876 8.794 ( 22.165 -8.861 -0.538) 23.876 9.635 ( -17.251 -12.913 -0.561) 21.556 ======================= Grid point 227 (53/140) ======================= q-point: (-0.50 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( -5.547 -8.896 8.164) 13.288 1.065 ( 5.547 -8.896 8.164) 13.288 2.554 ( -3.991 5.849 -3.639) 7.961 2.554 ( 3.991 5.849 -3.639) 7.961 3.244 ( -2.892 1.726 -3.454) 4.824 3.244 ( 2.892 1.726 -3.454) 4.824 4.630 ( -20.072 -8.275 -0.101) 21.711 4.630 ( 20.072 -8.275 -0.101) 21.711 5.781 ( -8.885 7.101 -1.030) 11.420 5.781 ( 8.885 7.101 -1.030) 11.420 6.694 ( -12.423 -3.665 7.771) 15.105 6.694 ( 12.423 -3.665 7.771) 15.105 7.143 ( -4.381 1.939 -0.828) 4.862 7.143 ( 4.381 1.939 -0.828) 4.862 7.951 ( -13.785 12.621 1.173) 18.727 7.951 ( 13.785 12.621 1.173) 18.727 9.243 ( -20.823 -11.726 -0.250) 23.899 9.243 ( 20.823 -11.726 -0.250) 23.899 ======================= Grid point 239 (54/140) ======================= q-point: ( 0.42 0.42 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( -1.861 -1.861 13.368) 13.625 1.029 ( -7.362 -7.362 9.529) 14.114 2.574 ( 4.782 4.782 -5.350) 8.624 2.663 ( 0.717 0.717 -0.519) 1.139 3.224 ( 2.798 2.798 -6.276) 7.419 3.299 ( -0.065 -0.065 -4.016) 4.017 4.312 ( 6.276 6.276 0.070) 8.877 4.753 ( -14.060 -14.060 -0.250) 19.885 5.761 ( 9.451 9.451 -0.040) 13.365 5.983 ( 1.520 1.520 1.475) 2.607 6.481 ( 0.963 0.963 4.404) 4.609 6.791 ( -9.607 -9.607 11.010) 17.488 7.101 ( 0.777 0.777 -0.731) 1.319 7.227 ( -4.880 -4.880 1.122) 6.992 7.948 ( 16.235 16.235 0.768) 22.973 8.463 ( 4.636 4.636 0.783) 6.603 8.657 ( 3.643 3.643 -1.895) 5.490 9.338 ( -16.038 -16.038 -0.578) 22.689 ======================= Grid point 240 (55/140) ======================= q-point: (-0.50 0.42 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( -3.695 -5.573 13.022) 14.639 0.912 ( 3.695 -5.573 13.022) 14.639 2.646 ( -2.247 3.054 -2.762) 4.691 2.646 ( 2.247 3.054 -2.762) 4.691 3.276 ( -2.039 1.256 -5.877) 6.346 3.276 ( 2.039 1.256 -5.877) 6.346 4.492 ( -11.020 -4.793 -0.133) 12.018 4.492 ( 11.020 -4.793 -0.133) 12.018 5.931 ( -6.294 6.842 0.858) 9.336 5.931 ( 6.294 6.842 0.858) 9.336 6.588 ( -8.897 -5.643 9.469) 14.165 6.588 ( 8.897 -5.643 9.469) 14.165 7.139 ( -3.159 -1.412 -0.633) 3.518 7.139 ( 3.159 -1.412 -0.633) 3.518 8.272 ( -14.512 17.267 0.093) 22.556 8.272 ( 14.512 17.267 0.093) 22.556 8.980 ( -18.527 -13.872 -0.821) 23.159 8.980 ( 18.527 -13.872 -0.821) 23.159 ======================= Grid point 259 (56/140) ======================= q-point: (-0.50 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 0.000 0.000 15.266) 15.266 0.852 ( 0.000 0.000 15.266) 15.266 2.678 ( 0.000 0.000 -2.369) 2.369 2.678 ( 0.000 0.000 -2.369) 2.369 3.290 ( 0.000 0.000 -6.874) 6.874 3.290 ( 0.000 0.000 -6.874) 6.874 4.442 ( 0.000 0.000 -0.129) 0.129 4.442 ( 0.000 0.000 -0.129) 0.129 6.015 ( 0.000 0.000 1.606) 1.606 6.015 ( 0.000 0.000 1.606) 1.606 6.516 ( 0.000 0.000 10.228) 10.228 6.516 ( 0.000 0.000 10.228) 10.228 7.120 ( 0.000 0.000 -0.994) 0.994 7.120 ( 0.000 0.000 -0.994) 0.994 8.557 ( 0.000 0.000 1.046) 1.046 8.557 ( 0.000 0.000 1.046) 1.046 8.735 ( -0.000 -0.000 -2.098) 2.098 8.735 ( 0.000 0.000 -2.098) 2.098 ======================= Grid point 338 (57/140) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( 0.000 0.000 17.122) 17.122 0.684 ( -0.000 -0.000 17.122) 17.122 1.375 ( 0.000 0.000 34.348) 34.348 2.062 ( -0.000 -0.000 -11.750) 11.750 2.062 ( 0.000 0.000 -11.750) 11.750 2.764 ( -0.000 0.000 4.460) 4.460 2.764 ( -0.000 -0.000 4.460) 4.460 3.139 ( -0.000 -0.000 -8.180) 8.180 5.391 ( 0.000 -0.000 0.059) 0.059 5.467 ( 0.000 0.000 -16.217) 16.217 6.415 ( 0.000 0.000 1.234) 1.234 6.415 ( 0.000 0.000 1.234) 1.234 7.140 ( -0.000 0.000 -0.681) 0.681 7.140 ( 0.000 0.000 -0.681) 0.681 7.903 ( 0.000 0.000 -0.146) 0.146 7.903 ( 0.000 0.000 -0.146) 0.146 9.160 ( 0.000 0.000 12.963) 12.963 11.329 ( -0.000 -0.000 -0.726) 0.726 ======================= Grid point 339 (58/140) ======================= q-point: ( 0.08 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( 3.268 0.000 14.962) 15.315 0.822 ( 11.368 0.000 13.058) 17.313 1.575 ( 16.337 0.000 26.077) 30.772 2.163 ( 9.102 0.000 -10.629) 13.994 2.277 ( 15.123 0.000 -10.885) 18.633 2.775 ( 1.678 0.000 4.367) 4.678 2.811 ( 4.835 0.000 3.642) 6.053 3.204 ( 8.773 0.000 -9.116) 12.652 5.165 ( -20.502 0.000 -5.001) 21.103 5.423 ( 3.024 0.000 0.084) 3.025 6.385 ( -3.000 0.000 1.231) 3.243 6.619 ( 17.289 0.000 1.535) 17.357 7.154 ( 1.310 0.000 -0.682) 1.476 7.334 ( 11.418 0.000 -12.422) 16.873 7.866 ( -3.660 0.000 -0.059) 3.660 7.881 ( -2.158 0.000 -0.135) 2.162 9.255 ( 7.159 0.000 13.570) 15.343 11.128 ( -16.375 0.000 0.872) 16.398 ======================= Grid point 340 (59/140) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 8.009 0.000 5.537) 9.737 1.072 ( 12.048 0.000 7.540) 14.213 1.847 ( 6.826 0.000 7.797) 10.363 2.351 ( 6.024 0.000 -6.133) 8.596 2.559 ( 13.738 0.000 2.795) 14.019 2.901 ( 13.052 0.000 2.208) 13.238 2.918 ( 5.009 0.000 4.455) 6.703 3.599 ( 28.678 0.000 -10.475) 30.531 4.819 ( -12.193 0.000 -2.815) 12.513 5.511 ( 5.478 0.000 0.083) 5.479 6.289 ( -6.547 0.000 1.196) 6.655 7.053 ( 23.241 0.000 -0.415) 23.245 7.193 ( 2.417 0.000 -0.670) 2.508 7.449 ( -0.208 0.000 -14.259) 14.260 7.754 ( -7.142 0.000 -0.240) 7.146 7.819 ( -3.728 0.000 -0.098) 3.730 9.345 ( 0.025 0.000 20.371) 20.371 10.798 ( -13.671 0.000 -3.441) 14.097 ======================= Grid point 341 (60/140) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( 12.479 0.000 -5.061) 13.467 1.306 ( 10.824 0.000 4.139) 11.589 1.867 ( -2.878 0.000 -3.653) 4.651 2.368 ( -3.098 0.000 -1.321) 3.368 2.819 ( 9.743 0.000 7.903) 12.545 3.059 ( 9.404 0.000 6.155) 11.239 3.317 ( 25.523 0.000 -0.512) 25.529 4.256 ( 31.792 0.000 -5.465) 32.259 4.684 ( 0.609 0.000 -7.230) 7.256 5.639 ( 6.746 0.000 -0.362) 6.756 6.111 ( -10.900 0.000 1.069) 10.952 7.251 ( 3.191 0.000 -0.617) 3.250 7.354 ( -6.754 0.000 -11.611) 13.433 7.463 ( 7.016 0.000 -2.146) 7.337 7.605 ( -1.326 0.000 -0.831) 1.565 7.734 ( -4.401 0.000 -0.044) 4.401 9.281 ( -3.752 0.000 26.214) 26.481 10.584 ( -8.096 0.000 -7.238) 10.860 ======================= Grid point 342 (61/140) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( 10.869 0.000 -10.410) 15.050 1.521 ( 10.254 0.000 2.439) 10.540 1.785 ( -4.450 0.000 -7.928) 9.092 2.264 ( -6.601 0.000 0.264) 6.606 2.977 ( 6.933 0.000 5.381) 8.776 3.243 ( 6.592 0.000 7.010) 9.622 3.881 ( 28.488 0.000 -0.716) 28.497 4.641 ( 10.341 0.000 -8.944) 13.672 5.044 ( 27.753 0.000 -3.004) 27.916 5.784 ( 7.925 0.000 -1.591) 8.083 5.838 ( -15.796 0.000 0.821) 15.817 7.184 ( -8.518 0.000 -4.511) 9.639 7.278 ( -13.732 0.000 -3.343) 14.134 7.321 ( 3.611 0.000 -0.502) 3.646 7.643 ( -4.355 0.000 -0.008) 4.355 7.704 ( -1.300 0.000 -1.225) 1.786 9.308 ( 8.033 0.000 21.540) 22.989 10.420 ( -8.709 0.000 -5.057) 10.071 ======================= Grid point 343 (62/140) ======================= q-point: ( 0.42 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.492 ( 6.988 0.000 -11.607) 13.548 1.696 ( -4.227 0.000 -10.040) 10.893 1.728 ( 9.909 0.000 1.630) 10.042 2.109 ( -8.345 0.000 0.848) 8.388 3.119 ( 6.753 0.000 2.719) 7.279 3.302 ( -0.527 0.000 4.421) 4.452 4.460 ( 27.544 0.000 -0.361) 27.546 4.916 ( 16.286 0.000 -8.964) 18.590 5.405 ( 3.130 0.000 -3.652) 4.810 5.464 ( -20.592 0.000 0.472) 20.597 6.056 ( 20.449 0.000 -1.271) 20.489 6.921 ( -17.543 0.000 0.233) 17.544 7.121 ( 0.236 0.000 -2.461) 2.472 7.397 ( 3.779 0.000 -0.335) 3.794 7.529 ( -13.424 0.000 2.267) 13.614 7.557 ( -4.071 0.000 -0.042) 4.071 9.579 ( 16.362 0.000 11.842) 20.198 10.207 ( -12.253 0.000 -0.680) 12.272 ======================= Grid point 344 (63/140) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( -4.641 0.000 -11.168) 12.094 1.607 ( 4.641 0.000 -11.168) 12.094 1.926 ( -9.355 0.000 1.202) 9.431 1.926 ( 9.355 0.000 1.202) 9.431 3.242 ( -4.872 0.000 2.218) 5.353 3.242 ( 4.872 0.000 2.218) 5.353 4.998 ( -24.672 0.000 0.065) 24.672 4.998 ( 24.672 0.000 0.065) 24.672 5.252 ( -14.500 0.000 -6.989) 16.097 5.252 ( 14.500 0.000 -6.989) 16.097 6.517 ( -21.850 0.000 -0.175) 21.851 6.517 ( 21.850 0.000 -0.175) 21.851 7.250 ( -11.569 0.000 2.015) 11.743 7.250 ( 11.569 0.000 2.015) 11.743 7.476 ( -3.876 0.000 -0.162) 3.879 7.476 ( 3.876 0.000 -0.162) 3.879 9.918 ( -15.805 0.000 4.643) 16.473 9.918 ( 15.805 0.000 4.643) 16.473 ======================= Grid point 352 (64/140) ======================= q-point: ( 0.08 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 3.362 3.362 12.458) 13.334 0.916 ( 7.847 7.847 10.304) 15.143 1.715 ( 10.924 10.924 19.015) 24.500 2.244 ( 8.826 8.826 -8.549) 15.129 2.351 ( 5.342 5.342 -5.129) 9.132 2.772 ( 0.511 0.511 3.266) 3.345 2.898 ( 5.157 5.157 3.567) 8.119 3.343 ( 15.786 15.786 -11.278) 25.012 5.003 ( -12.253 -12.253 -3.319) 17.643 5.451 ( 2.757 2.757 0.222) 3.905 6.549 ( 5.969 5.969 1.091) 8.511 6.612 ( 7.477 7.477 1.826) 10.731 7.129 ( -0.523 -0.523 -0.564) 0.930 7.427 ( 4.923 4.923 -14.476) 16.063 7.763 ( -6.486 -6.486 -0.142) 9.173 7.929 ( 1.282 1.282 -0.048) 1.814 9.313 ( 3.918 3.918 15.609) 16.563 10.981 ( -12.276 -12.276 -0.243) 17.362 ======================= Grid point 353 (65/140) ======================= q-point: ( 0.17 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 8.859 5.400 3.357) 10.905 1.100 ( 9.538 2.246 6.577) 11.801 1.870 ( 2.214 0.984 2.546) 3.515 2.410 ( 5.090 6.848 -0.304) 8.538 2.592 ( 17.110 3.184 2.883) 17.641 2.826 ( 7.348 -1.714 1.908) 7.783 2.985 ( 4.906 1.907 4.208) 6.740 3.832 ( 29.049 20.297 -10.285) 36.900 4.784 ( -7.570 -2.329 -4.880) 9.302 5.533 ( 5.110 2.111 0.284) 5.537 6.464 ( -7.456 15.492 1.315) 17.244 7.005 ( 21.643 -4.718 -0.286) 22.153 7.147 ( 2.087 -3.223 -0.591) 3.885 7.453 ( -2.486 -0.613 -12.973) 13.223 7.613 ( -7.821 -7.731 -0.212) 10.998 7.931 ( -0.740 5.372 -0.217) 5.427 9.332 ( -3.166 -2.201 22.795) 23.118 10.727 ( -10.839 -6.066 -5.564) 13.610 ======================= Grid point 354 (66/140) ======================= q-point: ( 0.25 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 11.011 4.456 -5.087) 12.922 1.306 ( 10.724 0.133 3.694) 11.343 1.837 ( -3.898 -2.870 -5.796) 7.551 2.434 ( -2.658 6.375 1.932) 7.172 2.831 ( 7.585 0.904 5.902) 9.653 3.080 ( 9.718 2.178 6.202) 11.732 3.263 ( 25.833 -3.792 0.365) 26.112 4.412 ( 22.453 11.220 -6.163) 25.846 4.759 ( 9.268 9.536 -8.413) 15.735 5.653 ( 6.400 1.394 -0.076) 6.551 6.261 ( -12.371 13.022 1.257) 18.005 7.199 ( 2.808 -4.187 -1.503) 5.261 7.305 ( -2.225 -9.654 -5.862) 11.511 7.376 ( -1.794 -6.898 -4.210) 8.278 7.479 ( -1.366 0.439 -1.883) 2.367 7.933 ( 2.176 10.236 -0.336) 10.470 9.217 ( -5.502 -6.472 26.907) 28.216 10.546 ( -7.505 -3.381 -7.866) 11.385 ======================= Grid point 355 (67/140) ======================= q-point: ( 0.33 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( 8.192 -0.440 -7.074) 10.832 1.534 ( 10.585 1.302 0.269) 10.668 1.753 ( -3.362 -2.359 -8.542) 9.478 2.334 ( -6.501 6.282 1.070) 9.103 2.972 ( 6.720 -0.420 4.074) 7.869 3.241 ( 5.466 -0.046 6.707) 8.652 3.852 ( 29.800 -2.609 0.175) 29.914 4.678 ( 10.652 3.677 -9.256) 14.583 5.193 ( 23.654 13.742 -3.875) 27.629 5.795 ( 8.049 1.287 -1.192) 8.238 5.956 ( -17.186 9.689 1.144) 19.762 7.125 ( -9.849 -6.782 -1.928) 12.113 7.199 ( -8.000 -5.551 -3.968) 10.515 7.319 ( 3.358 -0.794 -0.755) 3.532 7.459 ( -4.611 -4.894 -1.899) 6.986 7.970 ( -2.103 13.514 0.493) 13.686 9.225 ( 7.957 -8.253 21.182) 24.086 10.383 ( -9.049 -3.462 -5.104) 10.950 ======================= Grid point 356 (68/140) ======================= q-point: ( 0.42 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( 5.659 -3.667 -7.339) 9.967 1.620 ( -2.545 -5.023 -6.476) 8.582 1.809 ( 8.997 5.679 -3.656) 11.250 2.182 ( -8.221 6.282 -0.026) 10.346 3.110 ( 6.586 -0.763 1.931) 6.905 3.289 ( -0.644 -1.097 3.951) 4.151 4.455 ( 28.585 -1.167 0.263) 28.610 4.953 ( 15.458 3.562 -8.664) 18.075 5.440 ( -4.093 4.343 -2.939) 6.653 5.572 ( -17.303 7.868 -0.113) 19.008 6.076 ( 19.577 2.621 -1.153) 19.786 6.860 ( -15.778 -4.526 0.538) 16.424 7.094 ( -0.495 -2.161 -2.533) 3.366 7.326 ( -7.537 -7.333 -0.296) 10.520 7.430 ( 6.794 2.518 0.570) 7.268 7.821 ( -10.660 13.008 2.944) 17.074 9.505 ( 17.105 -7.071 11.073) 21.568 10.160 ( -12.812 -4.409 -0.816) 13.574 ======================= Grid point 357 (69/140) ======================= q-point: (-0.50 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( -4.163 -4.866 -7.707) 10.020 1.546 ( 4.163 -4.866 -7.707) 10.020 2.002 ( -9.229 6.305 -1.378) 11.262 2.002 ( 9.229 6.305 -1.378) 11.262 3.230 ( -4.716 -1.052 1.689) 5.118 3.230 ( 4.716 -1.052 1.689) 5.118 5.002 ( -23.084 -0.365 -0.411) 23.090 5.002 ( 23.084 -0.365 -0.411) 23.090 5.319 ( -12.202 6.066 -5.655) 14.754 5.319 ( 12.202 6.066 -5.655) 14.754 6.496 ( -19.603 -0.739 -0.160) 19.618 6.496 ( 19.603 -0.739 -0.160) 19.618 7.171 ( -6.832 -4.938 0.316) 8.435 7.171 ( 6.832 -4.938 0.316) 8.435 7.600 ( -9.891 8.658 2.045) 13.303 7.600 ( 9.891 8.658 2.045) 13.303 9.858 ( -16.455 -5.607 4.188) 17.881 9.858 ( 16.455 -5.607 4.188) 17.881 ======================= Grid point 366 (70/140) ======================= q-point: ( 0.17 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( 10.967 10.967 -2.124) 15.654 1.154 ( 3.435 3.435 5.682) 7.475 1.845 ( -3.378 -3.378 -5.189) 7.053 2.607 ( 6.417 6.417 13.188) 16.008 2.698 ( 8.851 8.851 -3.146) 12.907 2.860 ( 7.282 7.282 0.117) 10.299 3.032 ( 3.781 3.781 5.053) 7.357 4.298 ( 21.373 21.373 -7.849) 31.228 4.798 ( 6.380 6.380 -9.196) 12.883 5.597 ( 4.127 4.127 0.599) 5.868 6.751 ( -0.706 -0.706 0.439) 1.091 6.922 ( 6.410 6.410 -0.549) 9.081 7.101 ( -0.765 -0.765 -0.305) 1.124 7.400 ( -4.465 -4.465 -10.193) 11.991 7.499 ( -2.175 -2.175 0.105) 3.078 8.013 ( 2.903 2.903 -0.331) 4.119 9.219 ( -8.906 -8.906 26.908) 29.709 10.591 ( -6.504 -6.504 -8.695) 12.657 ======================= Grid point 367 (71/140) ======================= q-point: ( 0.25 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( 3.685 2.781 1.873) 4.982 1.350 ( 13.270 6.002 -2.983) 14.867 1.759 ( -4.139 -4.178 -8.227) 10.113 2.605 ( -3.935 8.960 6.052) 11.506 2.843 ( 5.538 0.063 1.663) 5.782 3.142 ( 6.382 3.444 6.650) 9.839 3.233 ( 24.997 2.617 0.398) 25.136 4.591 ( 9.285 7.262 -8.134) 14.322 5.128 ( 22.899 24.002 -8.523) 34.251 5.698 ( 5.564 2.943 0.553) 6.319 6.493 ( -17.497 3.206 0.573) 17.797 7.068 ( 0.397 -6.113 -2.677) 6.685 7.118 ( 2.032 -3.579 -0.515) 4.148 7.294 ( -4.779 -3.875 -5.562) 8.294 7.536 ( 2.271 6.205 -0.658) 6.640 8.097 ( 6.844 5.466 -0.458) 8.771 9.008 ( -9.465 -13.591 27.168) 31.818 10.458 ( -7.012 -5.174 -7.916) 11.774 ======================= Grid point 368 (72/140) ======================= q-point: ( 0.33 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 580 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( 3.946 -1.925 1.268) 4.570 1.549 ( 2.450 -1.288 -3.310) 4.314 1.747 ( 6.227 3.525 -9.725) 12.074 2.490 ( -6.840 8.154 2.103) 10.849 2.962 ( 6.148 -0.579 0.943) 6.247 3.246 ( 3.250 0.673 5.463) 6.392 3.795 ( 28.903 -2.140 0.933) 28.997 4.797 ( 11.725 7.969 -8.799) 16.686 5.545 ( 12.814 18.236 -4.711) 22.780 5.853 ( 11.972 5.258 -0.626) 13.090 6.090 ( -21.226 -1.006 0.918) 21.270 6.992 ( -5.912 -2.269 -1.309) 6.466 7.121 ( -3.041 -2.089 -2.993) 4.750 7.286 ( 5.206 -2.276 0.353) 5.693 7.454 ( -9.246 4.541 -0.766) 10.329 8.209 ( -0.987 9.457 1.452) 9.619 8.969 ( 8.781 -16.462 19.369) 26.893 10.285 ( -10.103 -5.999 -4.627) 12.628 ======================= Grid point 369 (73/140) ======================= q-point: ( 0.42 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( 3.842 -4.276 -0.280) 5.755 1.511 ( -3.389 -5.328 -3.793) 7.366 1.947 ( 10.559 7.662 -6.731) 14.681 2.334 ( -8.284 7.987 -0.913) 11.543 3.091 ( 6.206 -1.051 -0.199) 6.298 3.267 ( -1.214 -0.930 2.379) 2.828 4.394 ( 28.954 -4.606 0.896) 29.332 5.059 ( 12.011 6.609 -7.323) 15.542 5.546 ( -13.339 3.227 -0.856) 13.751 5.684 ( -13.614 2.296 -1.667) 13.907 6.198 ( 18.537 9.656 -0.776) 20.916 6.841 ( -10.072 4.597 1.252) 11.142 7.054 ( -1.657 -0.956 -2.412) 3.078 7.227 ( -9.550 -2.676 0.129) 9.919 7.481 ( 11.828 2.284 1.970) 12.206 8.045 ( -12.501 8.185 5.025) 15.765 9.300 ( 19.810 -12.355 8.403) 24.813 10.036 ( -14.304 -7.549 -0.955) 16.202 ======================= Grid point 370 (74/140) ======================= q-point: (-0.50 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( -3.593 -5.248 -2.226) 6.739 1.439 ( 3.593 -5.248 -2.226) 6.739 2.152 ( -9.400 7.947 -3.813) 12.886 2.152 ( 9.400 7.947 -3.813) 12.886 3.205 ( -4.560 -1.279 0.074) 4.736 3.205 ( 4.560 -1.279 0.074) 4.736 4.954 ( -23.924 -4.700 -0.271) 24.383 4.954 ( 23.924 -4.700 -0.271) 24.383 5.459 ( -10.203 6.721 -4.020) 12.862 5.459 ( 10.203 6.721 -4.020) 12.862 6.560 ( -16.395 8.123 0.683) 18.310 6.560 ( 16.395 8.123 0.683) 18.310 7.085 ( -4.348 -3.378 -0.550) 5.533 7.085 ( 4.348 -3.378 -0.550) 5.533 7.759 ( -14.496 6.190 3.992) 16.260 7.759 ( 14.496 6.190 3.992) 16.260 9.700 ( -18.311 -9.487 2.924) 20.829 9.700 ( 18.311 -9.487 2.924) 20.829 ======================= Grid point 380 (75/140) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( 0.319 0.319 7.740) 7.753 1.501 ( 4.490 4.490 -4.642) 7.865 1.716 ( 2.776 2.776 -11.114) 11.787 2.723 ( 0.192 0.192 9.147) 9.151 2.849 ( 2.521 2.521 -4.660) 5.867 3.219 ( 3.577 3.577 5.788) 7.687 3.408 ( 14.586 14.586 0.219) 20.629 4.764 ( 10.066 10.066 -8.426) 16.542 5.635 ( 23.468 23.468 -7.544) 34.035 5.769 ( 4.054 4.054 1.052) 5.829 6.294 ( -18.038 -18.038 -0.133) 25.509 7.057 ( 0.261 0.261 -3.312) 3.333 7.074 ( -0.493 -0.493 -0.148) 0.713 7.224 ( -2.370 -2.370 -2.278) 4.052 7.752 ( 10.780 10.780 0.288) 15.248 8.176 ( 4.852 4.852 0.120) 6.863 8.699 ( -14.941 -14.941 24.842) 32.612 10.329 ( -7.622 -7.622 -5.999) 12.336 ======================= Grid point 381 (76/140) ======================= q-point: ( 0.33 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( 1.424 -1.955 8.445) 8.785 1.483 ( -3.481 -4.137 -1.917) 5.736 1.891 ( 11.178 9.309 -11.112) 18.305 2.641 ( -6.305 5.867 3.380) 9.252 2.946 ( 5.719 -0.822 -3.542) 6.777 3.266 ( 0.796 0.972 2.884) 3.145 3.799 ( 22.436 3.310 0.693) 22.689 5.000 ( 12.464 11.631 -6.926) 18.401 5.802 ( -3.560 4.393 -0.461) 5.673 5.883 ( -17.345 -13.729 0.106) 22.121 6.080 ( 18.022 14.636 -4.034) 23.564 7.009 ( -2.767 2.723 -1.146) 4.048 7.110 ( 0.334 -0.162 -1.769) 1.808 7.236 ( 5.955 -2.067 1.634) 6.512 7.701 ( -14.044 19.425 2.832) 24.137 8.346 ( -3.376 3.178 3.841) 6.021 8.570 ( 14.994 -21.223 13.646) 29.351 10.135 ( -11.443 -8.779 -3.323) 14.800 ======================= Grid point 382 (77/140) ======================= q-point: ( 0.42 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( 2.505 -3.616 7.134) 8.381 1.408 ( -3.607 -4.648 0.980) 5.964 2.117 ( 10.449 8.675 -8.373) 15.954 2.493 ( -7.969 7.176 -1.060) 10.776 3.067 ( 5.902 -1.267 -3.377) 6.917 3.251 ( -2.240 -0.709 -0.346) 2.375 4.294 ( 25.206 -4.286 0.678) 25.577 5.194 ( -2.032 3.832 -4.138) 5.994 5.466 ( -8.674 -6.669 -0.250) 10.945 5.771 ( -5.941 6.286 -1.845) 8.844 6.427 ( 16.725 10.270 0.637) 19.636 6.966 ( -1.823 4.832 0.653) 5.205 7.076 ( -2.371 0.739 -2.201) 3.319 7.257 ( -15.907 7.594 5.066) 18.340 7.545 ( 11.594 5.428 2.282) 13.003 8.143 ( -12.439 1.701 6.347) 14.068 9.029 ( 23.649 -13.178 3.742) 27.330 9.855 ( -15.885 -10.026 -0.869) 18.805 ======================= Grid point 383 (78/140) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( -3.139 -4.420 4.365) 6.960 1.339 ( 3.139 -4.420 4.365) 6.960 2.317 ( -9.134 7.932 -4.904) 13.053 2.317 ( 9.134 7.932 -4.904) 13.053 3.178 ( -4.679 -1.325 -2.578) 5.504 3.178 ( 4.679 -1.325 -2.578) 5.504 4.811 ( -24.656 -8.713 0.088) 26.151 4.811 ( 24.656 -8.713 0.088) 26.151 5.596 ( -10.403 7.203 -2.615) 12.920 5.596 ( 10.403 7.203 -2.615) 12.920 6.786 ( -17.375 10.418 4.768) 20.813 6.786 ( 17.375 10.418 4.768) 20.813 7.045 ( -0.622 0.686 -1.799) 2.024 7.045 ( 0.622 0.686 -1.799) 2.024 7.854 ( -15.504 3.825 4.275) 16.531 7.854 ( 15.504 3.825 4.275) 16.531 9.484 ( -20.302 -11.322 1.275) 23.281 9.484 ( 20.302 -11.322 1.275) 23.281 ======================= Grid point 394 (79/140) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( -0.504 -0.504 12.655) 12.675 1.398 ( -4.006 -4.006 2.204) 6.079 2.095 ( 10.104 10.104 -10.613) 17.799 2.695 ( -1.177 -1.177 3.991) 4.324 2.957 ( 2.694 2.694 -7.976) 8.839 3.271 ( -0.779 -0.779 -0.610) 1.259 3.950 ( 11.393 11.393 0.477) 16.119 5.259 ( 12.957 12.957 -4.492) 18.867 5.478 ( -20.200 -20.200 -0.260) 28.569 5.920 ( 3.069 3.069 1.540) 4.605 6.334 ( 9.762 9.762 -2.270) 13.991 7.067 ( 0.168 0.168 -0.399) 0.464 7.099 ( -1.160 -1.160 -2.485) 2.977 7.275 ( 8.979 8.979 4.536) 13.484 8.021 ( -15.021 -15.021 17.967) 27.823 8.185 ( 9.383 9.383 0.486) 13.279 8.427 ( 4.948 4.948 -1.637) 7.186 9.919 ( -12.430 -12.430 -1.837) 17.674 ======================= Grid point 395 (80/140) ======================= q-point: ( 0.42 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( 1.258 -2.094 13.566) 13.784 1.322 ( -3.391 -3.726 7.108) 8.712 2.294 ( 9.172 8.450 -8.316) 14.989 2.613 ( -5.983 4.134 -0.390) 7.283 3.045 ( 5.161 -0.558 -7.491) 9.114 3.231 ( -3.052 -1.391 -3.793) 5.063 4.248 ( 17.018 0.289 0.280) 17.023 5.046 ( -20.773 -14.199 -0.378) 25.165 5.533 ( 12.565 10.133 -2.086) 16.276 5.913 ( -4.081 7.048 0.742) 8.178 6.554 ( 13.115 2.722 4.373) 14.090 7.034 ( -4.325 -1.225 1.114) 4.631 7.067 ( 0.370 1.392 -1.582) 2.139 7.404 ( -9.980 3.515 9.922) 14.505 7.724 ( 4.171 9.380 3.281) 10.777 8.205 ( -7.587 8.700 2.027) 11.720 8.784 ( 23.105 -10.744 -0.330) 25.483 9.622 ( -16.582 -12.840 -0.692) 20.983 ======================= Grid point 396 (81/140) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( -2.552 -3.143 11.375) 12.074 1.260 ( 2.552 -3.143 11.375) 12.074 2.469 ( -7.842 6.677 -4.802) 11.364 2.469 ( 7.842 6.677 -4.802) 11.364 3.150 ( -4.737 -1.441 -6.052) 7.819 3.150 ( 4.737 -1.441 -6.052) 7.819 4.628 ( -19.729 -8.384 -0.054) 21.437 4.628 ( 19.729 -8.384 -0.054) 21.437 5.766 ( -9.712 9.233 -0.446) 13.408 5.766 ( 9.712 9.233 -0.446) 13.408 6.858 ( -14.153 -1.576 7.984) 16.326 6.858 ( 14.153 -1.576 7.984) 16.326 7.133 ( -7.766 3.942 0.191) 8.712 7.133 ( 7.766 3.942 0.191) 8.712 7.980 ( -13.575 10.104 1.681) 17.006 7.980 ( 13.575 10.104 1.681) 17.006 9.239 ( -20.658 -12.577 -0.084) 24.185 9.239 ( 20.658 -12.577 -0.084) 24.185 ======================= Grid point 408 (82/140) ======================= q-point: ( 0.42 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( -0.179 -0.179 17.227) 17.229 1.255 ( -2.737 -2.737 13.062) 13.623 2.456 ( 7.132 7.132 -6.645) 12.079 2.646 ( -1.015 -1.015 -0.785) 1.637 3.060 ( 2.123 2.123 -10.359) 10.785 3.189 ( -2.760 -2.760 -7.164) 8.158 4.314 ( 6.080 6.080 0.045) 8.599 4.747 ( -14.021 -14.021 -0.315) 19.831 5.760 ( 10.991 10.991 -0.016) 15.543 6.018 ( 1.657 1.657 1.954) 3.052 6.619 ( 5.669 5.669 8.924) 11.997 6.965 ( -5.107 -5.107 5.003) 8.786 7.083 ( 0.514 0.514 -1.014) 1.247 7.314 ( -10.410 -10.410 8.959) 17.234 7.962 ( 14.679 14.679 0.478) 20.764 8.482 ( 4.901 4.901 1.099) 7.017 8.611 ( 3.385 3.385 -2.747) 5.519 9.325 ( -16.122 -16.122 -0.635) 22.808 ======================= Grid point 409 (83/140) ======================= q-point: (-0.50 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( -1.502 -1.619 16.951) 17.094 1.211 ( 1.502 -1.619 16.951) 17.094 2.581 ( -4.931 3.998 -3.725) 7.360 2.581 ( 4.931 3.998 -3.725) 7.360 3.122 ( -3.509 -1.129 -9.674) 10.352 3.122 ( 3.509 -1.129 -9.674) 10.352 4.489 ( -10.819 -4.816 -0.177) 11.844 4.489 ( 10.819 -4.816 -0.177) 11.844 5.955 ( -7.197 8.270 1.511) 11.066 5.955 ( 7.197 8.270 1.511) 11.066 6.801 ( -10.414 -3.207 11.236) 15.652 6.801 ( 10.414 -3.207 11.236) 15.652 7.132 ( -5.300 -2.552 0.386) 5.895 7.132 ( 5.300 -2.552 0.386) 5.895 8.271 ( -14.391 16.935 -0.214) 22.224 8.271 ( 14.391 16.935 -0.214) 22.224 8.963 ( -19.059 -14.519 -0.920) 23.977 8.963 ( 19.059 -14.519 -0.920) 23.977 ======================= Grid point 428 (84/140) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( 0.000 0.000 19.102) 19.102 1.195 ( 0.000 0.000 19.102) 19.102 2.624 ( 0.000 0.000 -2.934) 2.934 2.624 ( 0.000 0.000 -2.934) 2.934 3.109 ( 0.000 0.000 -11.452) 11.452 3.109 ( 0.000 0.000 -11.452) 11.452 4.439 ( 0.000 0.000 -0.183) 0.183 4.439 ( 0.000 0.000 -0.183) 0.183 6.052 ( 0.000 0.000 2.108) 2.108 6.052 ( 0.000 0.000 2.108) 2.108 6.759 ( 0.000 0.000 13.900) 13.900 6.759 ( 0.000 0.000 13.900) 13.900 7.096 ( 0.000 0.000 -1.364) 1.364 7.096 ( 0.000 0.000 -1.364) 1.364 8.583 ( 0.000 0.000 1.453) 1.453 8.583 ( 0.000 0.000 1.453) 1.453 8.683 ( -0.000 -0.000 -3.101) 3.101 8.683 ( 0.000 0.000 -3.101) 3.101 ======================= Grid point 507 (85/140) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( -0.000 0.000 13.809) 13.809 0.986 ( 0.000 0.000 13.809) 13.809 1.837 ( 0.000 0.000 -11.112) 11.112 1.837 ( 0.000 0.000 -11.112) 11.112 1.997 ( 0.000 0.000 30.344) 30.344 2.830 ( -0.000 0.000 2.355) 2.355 2.830 ( 0.000 0.000 2.355) 2.355 2.917 ( 0.000 0.000 -15.405) 15.405 5.195 ( -0.000 0.000 -10.964) 10.964 5.392 ( 0.000 0.000 0.042) 0.042 6.437 ( -0.000 0.000 0.900) 0.900 6.437 ( 0.000 0.000 0.900) 0.900 7.128 ( 0.000 0.000 -0.511) 0.511 7.128 ( 0.000 0.000 -0.511) 0.511 7.901 ( -0.000 0.000 -0.103) 0.103 7.901 ( -0.000 0.000 -0.103) 0.103 9.374 ( 0.000 0.000 8.520) 8.520 11.314 ( -0.000 0.000 -0.697) 0.697 ======================= Grid point 508 (86/140) ======================= q-point: ( 0.08 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( -0.639 0.000 11.004) 11.023 1.059 ( 6.222 0.000 10.761) 12.431 1.952 ( 3.091 0.000 4.469) 5.434 1.967 ( 11.912 0.000 -9.101) 14.991 2.220 ( 23.651 0.000 13.443) 27.204 2.839 ( 1.324 0.000 2.263) 2.622 2.865 ( 5.980 0.000 0.392) 5.993 2.989 ( 7.193 0.000 -12.521) 14.440 5.013 ( -14.599 0.000 -8.093) 16.692 5.424 ( 3.089 0.000 0.085) 3.090 6.407 ( -3.011 0.000 0.896) 3.141 6.646 ( 17.699 0.000 1.126) 17.734 7.142 ( 1.313 0.000 -0.509) 1.408 7.187 ( 4.307 0.000 -4.175) 5.999 7.865 ( -3.527 0.000 -0.023) 3.527 7.878 ( -2.138 0.000 -0.095) 2.140 9.478 ( 9.099 0.000 8.918) 12.740 11.127 ( -16.743 0.000 -0.535) 16.751 ======================= Grid point 509 (87/140) ======================= q-point: ( 0.17 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( -0.183 0.000 6.576) 6.579 1.208 ( 7.927 0.000 5.963) 9.920 1.923 ( -5.147 0.000 0.994) 5.242 2.239 ( 11.284 0.000 -4.908) 12.305 2.697 ( 19.352 0.000 10.338) 21.941 2.935 ( 10.346 0.000 1.311) 10.429 2.997 ( 5.288 0.000 2.720) 5.946 3.408 ( 34.237 0.000 -9.112) 35.429 4.705 ( -13.886 0.000 -6.988) 15.545 5.513 ( 5.356 0.000 0.090) 5.357 6.309 ( -6.612 0.000 0.864) 6.668 7.059 ( 20.081 0.000 1.126) 20.112 7.181 ( 2.445 0.000 -0.495) 2.494 7.250 ( 1.669 0.000 -7.175) 7.367 7.754 ( -7.245 0.000 0.100) 7.245 7.817 ( -3.688 0.000 -0.069) 3.688 9.675 ( 8.003 0.000 13.331) 15.548 10.723 ( -19.981 0.000 -3.946) 20.367 ======================= Grid point 510 (88/140) ======================= q-point: ( 0.25 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( 5.230 0.000 0.409) 5.246 1.379 ( 8.690 0.000 3.105) 9.228 1.784 ( -7.485 0.000 -4.072) 8.521 2.342 ( -0.624 0.000 -1.195) 1.348 2.976 ( 7.035 0.000 7.810) 10.511 3.164 ( 11.943 0.000 3.900) 12.564 3.309 ( 24.641 0.000 -0.321) 24.643 4.187 ( 36.380 0.000 -1.582) 36.414 4.500 ( -2.753 0.000 -10.334) 10.694 5.633 ( 6.062 0.000 -0.215) 6.066 6.130 ( -11.061 0.000 0.766) 11.088 7.184 ( -3.667 0.000 -5.614) 6.705 7.240 ( 3.266 0.000 -0.448) 3.296 7.443 ( 7.114 0.000 -0.697) 7.148 7.595 ( -3.564 0.000 -0.263) 3.574 7.733 ( -4.357 0.000 -0.032) 4.357 9.740 ( -1.734 0.000 21.544) 21.614 10.409 ( -9.343 0.000 -11.090) 14.501 ======================= Grid point 511 (89/140) ======================= q-point: ( 0.33 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 7.603 0.000 -4.544) 8.857 1.564 ( 9.259 0.000 1.772) 9.427 1.637 ( -6.578 0.000 -6.594) 9.315 2.267 ( -5.825 0.000 0.121) 5.826 3.075 ( 4.134 0.000 4.589) 6.176 3.358 ( 4.622 0.000 4.464) 6.426 3.869 ( 28.680 0.000 -0.505) 28.685 4.465 ( 8.773 0.000 -8.488) 12.207 4.996 ( 31.417 0.000 -1.615) 31.458 5.758 ( 6.799 0.000 -1.067) 6.883 5.852 ( -16.054 0.000 0.583) 16.065 7.095 ( -3.693 0.000 -3.516) 5.099 7.261 ( -14.696 0.000 0.006) 14.696 7.312 ( 3.737 0.000 -0.358) 3.755 7.643 ( -4.348 0.000 -0.008) 4.348 7.679 ( 0.569 0.000 -1.097) 1.236 9.698 ( 0.518 0.000 18.428) 18.436 10.291 ( -4.381 0.000 -8.465) 9.531 ======================= Grid point 512 (90/140) ======================= q-point: ( 0.42 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( 6.200 0.000 -6.848) 9.238 1.518 ( -5.137 0.000 -7.620) 9.189 1.756 ( 9.429 0.000 1.160) 9.500 2.123 ( -7.995 0.000 0.577) 8.015 3.164 ( 4.642 0.000 2.040) 5.070 3.357 ( -3.388 0.000 1.203) 3.595 4.454 ( 27.894 0.000 -0.255) 27.895 4.763 ( 18.537 0.000 -6.269) 19.569 5.351 ( 0.120 0.000 -1.845) 1.849 5.472 ( -20.914 0.000 0.334) 20.917 6.036 ( 22.054 0.000 -0.714) 22.065 6.924 ( -17.947 0.000 0.125) 17.947 7.090 ( 4.258 0.000 -0.935) 4.359 7.391 ( 3.930 0.000 -0.237) 3.938 7.550 ( -11.784 0.000 0.340) 11.789 7.556 ( -4.136 0.000 -0.031) 4.136 9.799 ( 8.503 0.000 10.256) 13.322 10.177 ( -7.168 0.000 -2.511) 7.595 ======================= Grid point 513 (91/140) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( -4.779 0.000 -7.641) 9.012 1.419 ( 4.779 0.000 -7.641) 9.012 1.947 ( -9.056 0.000 0.841) 9.095 1.947 ( 9.056 0.000 0.841) 9.095 3.264 ( -5.007 0.000 0.333) 5.018 3.264 ( 5.007 0.000 0.333) 5.018 4.999 ( -25.027 0.000 0.046) 25.027 4.999 ( 25.027 0.000 0.046) 25.027 5.144 ( -16.682 0.000 -3.986) 17.151 5.144 ( 16.682 0.000 -3.986) 17.151 6.516 ( -22.147 0.000 0.026) 22.147 6.516 ( 22.147 0.000 0.026) 22.147 7.276 ( -12.902 0.000 0.706) 12.921 7.276 ( 12.902 0.000 0.706) 12.921 7.473 ( -4.005 0.000 -0.115) 4.007 7.473 ( 4.005 0.000 -0.115) 4.007 9.998 ( -9.905 0.000 3.350) 10.457 9.998 ( 9.905 0.000 3.350) 10.457 ======================= Grid point 521 (92/140) ======================= q-point: ( 0.08 0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( -0.282 -0.282 9.969) 9.977 1.102 ( 4.135 4.135 8.219) 10.087 1.943 ( -1.760 -1.760 2.870) 3.798 2.090 ( 11.695 11.695 -6.861) 17.906 2.406 ( 15.143 15.143 12.923) 25.012 2.819 ( -0.336 -0.336 1.703) 1.768 2.966 ( 3.982 3.982 1.868) 5.933 3.109 ( 17.382 17.382 -12.680) 27.659 4.874 ( -11.361 -11.361 -7.456) 17.713 5.455 ( 2.883 2.883 0.157) 4.080 6.568 ( 5.834 5.834 0.800) 8.290 6.647 ( 7.746 7.746 1.534) 11.062 7.119 ( -0.432 -0.432 -0.429) 0.746 7.242 ( 2.856 2.856 -5.771) 7.044 7.760 ( -6.470 -6.470 -0.100) 9.150 7.929 ( 1.326 1.326 0.042) 1.876 9.565 ( 7.389 7.389 9.975) 14.446 10.963 ( -14.789 -14.789 -1.262) 20.953 ======================= Grid point 522 (93/140) ======================= q-point: ( 0.17 0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( 1.095 2.540 5.905) 6.521 1.217 ( 6.819 0.879 5.060) 8.537 1.861 ( -5.955 -5.089 -2.044) 8.096 2.368 ( 11.346 11.465 -2.906) 16.390 2.750 ( 17.344 4.619 11.305) 21.212 2.853 ( 6.008 -2.901 0.974) 6.742 3.047 ( 5.441 1.625 0.802) 5.735 3.670 ( 33.890 22.839 -6.133) 41.325 4.634 ( -10.445 -5.515 -8.521) 14.565 5.538 ( 5.056 2.380 0.215) 5.592 6.488 ( -7.450 15.485 1.056) 17.217 7.015 ( 19.078 -4.467 1.187) 19.630 7.134 ( 1.923 -2.877 -0.719) 3.535 7.268 ( -0.240 0.348 -6.626) 6.639 7.612 ( -7.791 -7.711 -0.018) 10.961 7.931 ( -0.844 5.337 0.058) 5.403 9.709 ( 4.597 2.311 15.887) 16.700 10.608 ( -17.102 -10.101 -6.341) 20.850 ======================= Grid point 523 (94/140) ======================= q-point: ( 0.25 0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( 5.366 4.153 0.090) 6.786 1.377 ( 8.646 -0.216 3.151) 9.205 1.724 ( -6.865 -4.941 -5.252) 9.956 2.446 ( -2.298 8.914 -0.199) 9.208 2.951 ( 5.728 -2.025 5.794) 8.395 3.189 ( 13.317 2.704 4.438) 14.295 3.276 ( 23.562 -2.592 0.950) 23.723 4.333 ( 19.199 8.722 -1.656) 21.152 4.555 ( 13.698 9.897 -11.342) 20.353 5.652 ( 5.810 1.830 -0.016) 6.092 6.285 ( -12.477 13.189 1.004) 18.183 7.143 ( -1.779 -3.285 -3.420) 5.065 7.230 ( 1.740 -2.061 -1.336) 3.010 7.333 ( 2.307 -13.026 -1.330) 13.296 7.468 ( -3.401 0.192 -0.111) 3.408 7.929 ( 1.772 10.151 -0.131) 10.305 9.693 ( -5.494 -5.450 22.680) 23.964 10.357 ( -6.881 -4.235 -12.152) 14.592 ======================= Grid point 524 (95/140) ======================= q-point: ( 0.33 0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( 6.553 2.920 -3.878) 8.155 1.553 ( 4.383 -1.780 0.049) 4.731 1.609 ( -0.083 -1.187 -5.040) 5.179 2.344 ( -6.825 6.673 0.129) 9.546 3.049 ( 4.385 -2.246 3.735) 6.182 3.351 ( 3.099 -0.687 4.236) 5.293 3.854 ( 29.741 -1.598 0.074) 29.784 4.499 ( 10.386 3.731 -8.351) 13.839 5.131 ( 26.891 12.691 -2.207) 29.817 5.775 ( 7.116 1.861 -0.757) 7.394 5.976 ( -17.586 10.025 0.763) 20.257 7.069 ( -3.602 -2.562 -2.662) 5.160 7.171 ( -11.998 -8.569 -0.155) 14.744 7.309 ( 4.884 -0.468 -0.351) 4.919 7.433 ( -4.024 -4.852 -0.919) 6.370 7.972 ( -0.360 14.155 -0.087) 14.160 9.605 ( -0.226 -9.272 17.602) 19.896 10.259 ( -4.575 -2.876 -7.755) 9.452 ======================= Grid point 525 (96/140) ======================= q-point: ( 0.42 0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( 5.063 0.683 -5.464) 7.480 1.484 ( -4.195 -2.698 -6.469) 8.168 1.787 ( 10.222 2.865 0.236) 10.618 2.183 ( -8.691 5.334 0.120) 10.198 3.142 ( 4.767 -1.990 1.480) 5.374 3.336 ( -3.484 -1.887 0.934) 4.071 4.459 ( 28.775 -0.350 0.193) 28.778 4.805 ( 17.717 4.199 -6.010) 19.174 5.399 ( -2.436 5.012 -1.324) 5.728 5.570 ( -21.232 7.476 -0.065) 22.510 6.058 ( 20.668 2.785 -0.686) 20.866 6.869 ( -16.369 -4.124 0.334) 16.884 7.061 ( 2.601 -2.346 -1.099) 3.671 7.316 ( -6.695 -7.844 -0.554) 10.327 7.439 ( 7.704 3.702 0.299) 8.553 7.860 ( -9.795 14.469 1.174) 17.512 9.711 ( 9.398 -8.505 9.475) 15.825 10.131 ( -8.069 -4.267 -2.180) 9.385 ======================= Grid point 526 (97/140) ======================= q-point: (-0.50 0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( -3.863 -1.137 -6.197) 7.390 1.403 ( 3.863 -1.137 -6.197) 7.390 1.993 ( -9.741 4.200 0.085) 10.608 1.993 ( 9.741 4.200 0.085) 10.608 3.244 ( -4.993 -1.898 -0.004) 5.342 3.244 ( 4.993 -1.898 -0.004) 5.342 4.995 ( -18.506 -0.607 -0.280) 18.518 4.995 ( 18.506 -0.607 -0.280) 18.518 5.233 ( -9.349 7.565 -3.106) 12.421 5.233 ( 9.349 7.565 -3.106) 12.421 6.494 ( -20.146 -0.690 -0.002) 20.158 6.494 ( 20.146 -0.690 -0.002) 20.158 7.170 ( -7.068 -5.909 -0.207) 9.215 7.170 ( 7.068 -5.909 -0.207) 9.215 7.632 ( -11.027 10.474 1.165) 15.254 7.632 ( 11.027 10.474 1.165) 15.254 9.932 ( -10.986 -6.298 3.083) 13.034 9.932 ( 10.986 -6.298 3.083) 13.034 ======================= Grid point 535 (98/140) ======================= q-point: ( 0.17 0.17 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 5.810 5.810 2.834) 8.692 1.253 ( 3.057 3.057 4.072) 5.939 1.740 ( -6.319 -6.319 -4.949) 10.216 2.643 ( 10.454 10.454 -2.325) 14.966 2.846 ( 4.935 4.935 11.077) 13.092 2.861 ( 5.875 5.875 -0.027) 8.309 3.115 ( 6.120 6.120 2.483) 9.004 4.206 ( 24.400 24.400 -1.300) 34.531 4.566 ( 2.999 2.999 -13.245) 13.907 5.608 ( 4.305 4.305 0.421) 6.103 6.759 ( -1.140 -1.140 0.324) 1.645 6.936 ( 5.363 5.363 1.703) 7.774 7.096 ( -0.646 -0.646 -0.232) 0.942 7.247 ( -2.140 -2.140 -6.047) 6.762 7.501 ( -1.951 -1.951 0.078) 2.760 8.011 ( 2.807 2.807 0.018) 3.969 9.695 ( -5.662 -5.662 22.541) 23.921 10.390 ( -8.780 -8.780 -12.427) 17.568 ======================= Grid point 536 (99/140) ======================= q-point: ( 0.25 0.17 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 4.673 8.908 -0.443) 10.069 1.373 ( 8.945 0.070 3.041) 9.447 1.616 ( -5.347 -5.023 -6.309) 9.676 2.648 ( -5.283 9.181 -0.190) 10.594 2.916 ( 3.409 -1.378 4.546) 5.847 3.243 ( 23.955 1.252 0.927) 24.005 3.263 ( 7.807 3.681 4.925) 9.938 4.438 ( 5.875 5.016 -7.148) 10.524 4.970 ( 28.286 26.014 -6.748) 39.017 5.707 ( 5.242 3.465 0.402) 6.296 6.505 ( -17.291 1.934 0.545) 17.408 7.048 ( -0.498 -4.668 0.528) 4.724 7.106 ( 0.891 -3.271 -0.875) 3.502 7.209 ( -0.291 -2.549 -3.459) 4.306 7.532 ( 1.526 6.974 -0.004) 7.138 8.090 ( 6.363 5.367 -0.214) 8.327 9.482 ( -12.520 -15.154 21.553) 29.171 10.276 ( -3.666 -3.299 -10.762) 11.838 ======================= Grid point 537 (100/140) ======================= q-point: ( 0.33 0.17 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 3.447 5.196 -0.858) 6.294 1.492 ( -2.433 -3.158 -3.357) 5.212 1.626 ( 10.603 2.714 -2.340) 11.192 2.504 ( -8.288 8.236 -0.183) 11.686 2.994 ( 4.266 -3.010 2.170) 5.654 3.330 ( 0.183 -1.310 2.942) 3.226 3.810 ( 28.967 -2.073 0.509) 29.045 4.632 ( 13.146 9.307 -7.367) 17.712 5.473 ( 16.419 18.891 -2.569) 25.160 5.843 ( 10.433 5.208 -0.324) 11.665 6.104 ( -21.369 -1.978 0.497) 21.466 6.990 ( -3.724 -1.943 0.905) 4.297 7.069 ( -3.853 -0.638 -2.483) 4.628 7.289 ( 7.738 -1.482 0.006) 7.878 7.444 ( -9.289 6.071 -0.263) 11.100 8.221 ( 2.466 9.812 0.164) 10.119 9.314 ( -0.963 -18.923 15.101) 24.229 10.184 ( -6.130 -4.411 -5.537) 9.364 ======================= Grid point 538 (101/140) ======================= q-point: ( 0.42 0.17 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( 2.631 2.178 -1.376) 3.682 1.434 ( -2.454 -1.719 -3.747) 4.798 1.869 ( 11.898 5.053 -1.747) 13.044 2.317 ( -9.827 7.287 -0.697) 12.254 3.089 ( 4.923 -3.088 0.145) 5.813 3.287 ( -3.828 -2.757 -0.113) 4.719 4.409 ( 28.945 -4.484 0.657) 29.298 4.936 ( 14.578 8.363 -4.941) 17.517 5.540 ( -8.055 7.067 0.161) 10.717 5.656 ( -19.932 -0.972 -1.238) 19.994 6.186 ( 19.583 10.132 -0.465) 22.053 6.865 ( -10.404 5.746 1.031) 11.930 7.016 ( 0.292 -1.384 -1.474) 2.043 7.225 ( -9.888 -1.208 -0.238) 9.965 7.513 ( 13.545 3.134 1.226) 13.957 8.115 ( -11.516 9.845 2.327) 15.328 9.460 ( 12.957 -15.479 7.285) 21.461 10.012 ( -10.663 -7.208 -1.420) 12.949 ======================= Grid point 539 (102/140) ======================= q-point: (-0.50 0.17 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( -2.030 0.102 -2.445) 3.179 1.390 ( 2.030 0.102 -2.445) 3.179 2.104 ( -10.963 6.296 -1.342) 12.713 2.104 ( 10.963 6.296 -1.342) 12.713 3.193 ( -5.036 -2.964 -0.999) 5.928 3.193 ( 5.036 -2.964 -0.999) 5.928 4.953 ( -20.610 -4.181 0.079) 21.030 4.953 ( 20.610 -4.181 0.079) 21.030 5.397 ( -7.872 7.623 -2.327) 11.203 5.397 ( 7.872 7.623 -2.327) 11.203 6.570 ( -17.301 9.445 0.325) 19.713 6.570 ( 17.301 9.445 0.325) 19.713 7.074 ( -4.982 -3.648 -0.496) 6.195 7.074 ( 4.982 -3.648 -0.496) 6.195 7.822 ( -15.719 7.341 2.363) 17.509 7.822 ( 15.719 7.341 2.363) 17.509 9.753 ( -14.212 -10.737 2.305) 17.960 9.753 ( 14.212 -10.737 2.305) 17.960 ======================= Grid point 549 (103/140) ======================= q-point: ( 0.25 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( 2.118 2.118 5.609) 6.359 1.428 ( 7.091 7.091 -2.247) 10.277 1.543 ( 0.033 0.033 -7.078) 7.078 2.765 ( 0.880 0.880 -3.628) 3.836 2.875 ( -1.524 -1.524 6.381) 6.735 3.312 ( 0.997 0.997 3.377) 3.660 3.410 ( 14.965 14.965 0.085) 21.163 4.602 ( 11.069 11.069 -7.442) 17.333 5.513 ( 25.291 25.291 -4.651) 36.068 5.787 ( 4.258 4.258 0.740) 6.067 6.292 ( -18.121 -18.121 -0.100) 25.628 7.047 ( 0.946 0.946 1.593) 2.080 7.071 ( -0.496 -0.496 -0.107) 0.709 7.173 ( -0.390 -0.390 -3.063) 3.112 7.757 ( 10.767 10.767 0.206) 15.229 8.170 ( 4.850 4.850 -0.336) 6.868 9.119 ( -18.355 -18.355 17.623) 31.375 10.203 ( -4.552 -4.552 -6.575) 9.201 ======================= Grid point 550 (104/140) ======================= q-point: ( 0.33 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( 0.972 3.846 5.320) 6.637 1.444 ( -1.568 -1.370 -1.834) 2.775 1.729 ( 12.860 7.509 -5.384) 15.835 2.663 ( -8.363 7.052 -0.953) 10.981 2.918 ( 4.157 -4.788 0.847) 6.397 3.296 ( -2.359 -2.164 0.258) 3.212 3.809 ( 22.644 3.059 0.371) 22.853 4.873 ( 14.573 13.837 -5.478) 20.829 5.799 ( -0.922 9.342 0.053) 9.387 5.879 ( -19.599 -15.722 -0.408) 25.130 6.029 ( 20.382 13.250 -1.473) 24.355 7.010 ( -2.301 2.854 0.784) 3.749 7.082 ( -1.306 0.215 -1.289) 1.848 7.260 ( 10.152 -0.510 0.818) 10.197 7.730 ( -12.550 21.229 0.712) 24.672 8.365 ( 6.776 3.983 -0.070) 7.861 8.851 ( -1.977 -25.525 12.488) 28.485 10.069 ( -8.756 -7.039 -3.192) 11.679 ======================= Grid point 551 (105/140) ======================= q-point: ( 0.42 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( 0.827 3.006 4.522) 5.492 1.421 ( -0.665 0.489 0.493) 0.961 1.993 ( 12.616 7.070 -4.148) 15.045 2.468 ( -10.387 7.166 -1.361) 12.692 3.015 ( 5.139 -4.196 -1.682) 6.845 3.224 ( -4.411 -3.379 -2.039) 5.919 4.305 ( 25.097 -4.675 0.468) 25.533 5.124 ( 3.752 7.974 -2.821) 9.254 5.464 ( -12.293 -9.708 0.003) 15.664 5.746 ( -6.618 8.635 -0.781) 10.908 6.441 ( 19.989 12.674 0.607) 23.676 6.978 ( -0.749 2.647 0.649) 2.826 7.038 ( -2.389 1.575 -1.712) 3.334 7.338 ( -19.438 13.914 3.111) 24.106 7.575 ( 15.213 4.021 0.897) 15.762 8.243 ( -13.332 2.265 3.641) 14.004 9.109 ( 19.775 -17.657 3.934) 26.801 9.839 ( -13.732 -9.695 -0.786) 16.828 ======================= Grid point 552 (106/140) ======================= q-point: (-0.50 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( -0.448 1.924 2.895) 3.505 1.411 ( 0.448 1.924 2.895) 3.505 2.242 ( -11.595 7.029 -2.710) 13.827 2.242 ( 11.595 7.029 -2.710) 13.827 3.123 ( -5.256 -3.825 -2.675) 7.029 3.123 ( 5.256 -3.825 -2.675) 7.029 4.815 ( -23.796 -8.791 0.219) 25.369 4.815 ( 23.796 -8.791 0.219) 25.369 5.557 ( -10.943 8.724 -1.374) 14.063 5.557 ( 10.943 8.724 -1.374) 14.063 6.856 ( -18.939 15.716 2.428) 24.731 6.856 ( 18.939 15.716 2.428) 24.731 7.017 ( -2.943 -1.335 -0.966) 3.373 7.017 ( 2.943 -1.335 -0.966) 3.373 7.925 ( -17.026 3.135 2.803) 17.538 7.925 ( 17.026 3.135 2.803) 17.538 9.509 ( -18.231 -12.682 1.189) 22.240 9.509 ( 18.231 -12.682 1.189) 22.240 ======================= Grid point 563 (107/140) ======================= q-point: ( 0.33 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( 0.269 0.269 1.466) 1.515 1.435 ( 1.765 1.765 9.539) 9.860 1.923 ( 10.834 10.834 -6.876) 16.794 2.775 ( -3.090 -3.090 4.090) 5.985 2.808 ( 1.222 1.222 -6.801) 7.017 3.236 ( -3.698 -3.698 -2.599) 5.840 3.958 ( 11.287 11.287 0.259) 15.964 5.178 ( 15.169 15.169 -3.383) 21.718 5.474 ( -20.264 -20.264 -0.152) 28.659 5.945 ( 3.278 3.278 1.031) 4.749 6.316 ( 13.927 13.927 -0.122) 19.696 7.060 ( -0.038 -0.038 -0.283) 0.288 7.064 ( -1.224 -1.224 -1.107) 2.055 7.347 ( 10.726 10.726 2.653) 15.399 8.194 ( 9.580 9.580 0.349) 13.553 8.297 ( -13.768 -13.768 8.879) 21.400 8.414 ( -0.628 -0.628 1.420) 1.674 9.885 ( -11.075 -11.075 -1.506) 15.735 ======================= Grid point 564 (108/140) ======================= q-point: ( 0.42 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( 0.849 1.902 5.434) 5.820 1.459 ( 0.631 2.623 10.195) 10.546 2.155 ( 11.458 8.501 -5.745) 15.381 2.601 ( -9.887 5.422 -1.031) 11.323 2.918 ( 5.769 -5.023 -4.834) 9.049 3.146 ( -5.005 -4.293 -4.466) 7.964 4.252 ( 16.829 0.028 0.162) 16.830 5.040 ( -20.505 -13.879 -0.215) 24.762 5.499 ( 14.357 11.604 -1.372) 18.511 5.929 ( -4.834 8.589 0.765) 9.886 6.634 ( 17.687 6.389 3.406) 19.112 7.028 ( -2.174 -1.464 -0.976) 2.796 7.045 ( -0.097 2.882 -0.575) 2.941 7.586 ( -3.714 7.726 8.143) 11.823 7.759 ( -6.986 10.178 0.087) 12.345 8.249 ( -8.688 3.008 2.201) 9.454 8.784 ( 23.841 -13.371 0.257) 27.336 9.611 ( -15.726 -12.642 -0.428) 20.182 ======================= Grid point 565 (109/140) ======================= q-point: (-0.50 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( -0.366 2.699 8.632) 9.051 1.461 ( 0.366 2.699 8.632) 9.051 2.386 ( -10.980 6.834 -3.556) 13.413 2.386 ( 10.980 6.834 -3.556) 13.413 3.036 ( -5.666 -4.684 -5.139) 8.969 3.036 ( 5.666 -4.684 -5.139) 8.969 4.628 ( -19.463 -8.591 -0.005) 21.275 4.628 ( 19.463 -8.591 -0.005) 21.275 5.763 ( -10.934 11.006 0.015) 15.514 5.763 ( 10.934 11.006 0.015) 15.514 6.957 ( -7.497 -0.990 2.316) 7.909 6.957 ( 7.497 -0.990 2.316) 7.909 7.164 ( -17.627 7.950 2.644) 19.517 7.164 ( 17.627 7.950 2.644) 19.517 8.009 ( -14.231 7.283 1.209) 16.032 8.009 ( 14.231 7.283 1.209) 16.032 9.241 ( -20.318 -13.513 0.170) 24.402 9.241 ( 20.318 -13.513 0.170) 24.402 ======================= Grid point 577 (110/140) ======================= q-point: ( 0.42 0.42 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.488 ( 1.779 1.779 10.145) 10.452 1.501 ( 1.368 1.368 13.287) 13.427 2.335 ( 8.932 8.932 -5.471) 13.765 2.644 ( -2.912 -2.912 0.570) 4.157 2.859 ( 1.105 1.105 -9.572) 9.699 3.048 ( -5.202 -5.202 -6.702) 9.952 4.314 ( 5.919 5.919 0.003) 8.371 4.742 ( -13.992 -13.992 -0.200) 19.788 5.761 ( 12.650 12.650 0.113) 17.890 6.050 ( 1.774 1.774 1.298) 2.825 6.777 ( 9.147 9.147 6.597) 14.520 6.998 ( -1.403 -1.403 -0.083) 1.986 7.066 ( 0.264 0.264 -0.703) 0.796 7.517 ( -15.303 -15.303 9.930) 23.811 7.959 ( 14.036 14.036 -0.769) 19.865 8.501 ( 5.155 5.155 0.772) 7.331 8.563 ( 3.053 3.053 -1.986) 4.752 9.316 ( -16.150 -16.150 -0.303) 22.841 ======================= Grid point 578 (111/140) ======================= q-point: (-0.50 0.42 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( -0.390 1.939 13.146) 13.294 1.511 ( 0.390 1.939 13.146) 13.294 2.514 ( -8.209 5.281 -3.132) 10.252 2.514 ( 8.209 5.281 -3.132) 10.252 2.938 ( -5.243 -4.398 -8.411) 10.843 2.938 ( 5.243 -4.398 -8.411) 10.843 4.486 ( -10.660 -4.855 -0.121) 11.714 4.486 ( 10.660 -4.855 -0.121) 11.714 5.981 ( -7.930 9.229 1.101) 12.218 5.981 ( 7.930 9.229 1.101) 12.218 6.954 ( -4.390 1.089 3.929) 5.992 6.954 ( 4.390 1.089 3.929) 5.992 7.175 ( -13.695 -5.138 3.948) 15.151 7.175 ( 13.695 -5.138 3.948) 15.151 8.264 ( -14.358 16.366 -0.472) 21.777 8.264 ( 14.358 16.366 -0.472) 21.777 8.949 ( -19.501 -15.088 -0.447) 24.661 8.949 ( 19.501 -15.088 -0.447) 24.661 ======================= Grid point 597 (112/140) ======================= q-point: (-0.50 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.533 ( 0.000 0.000 14.890) 14.890 1.533 ( 0.000 0.000 14.890) 14.890 2.576 ( -0.000 -0.000 -1.848) 1.848 2.576 ( 0.000 0.000 -1.848) 1.848 2.884 ( 0.000 0.000 -10.877) 10.877 2.884 ( 0.000 0.000 -10.877) 10.877 4.436 ( 0.000 0.000 -0.129) 0.129 4.436 ( 0.000 0.000 -0.129) 0.129 6.087 ( 0.000 0.000 1.387) 1.387 6.087 ( 0.000 0.000 1.387) 1.387 6.994 ( -0.000 -0.000 9.553) 9.553 6.994 ( 0.000 0.000 9.553) 9.553 7.073 ( 0.000 0.000 -0.936) 0.936 7.073 ( 0.000 0.000 -0.936) 0.936 8.607 ( 0.000 0.000 1.011) 1.011 8.607 ( 0.000 0.000 1.011) 1.011 8.628 ( -0.000 -0.000 -2.334) 2.334 8.628 ( 0.000 0.000 -2.334) 2.334 ======================= Grid point 676 (113/140) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( 0.000 0.000 -0.000) 0.000 1.144 ( 0.000 0.000 -0.000) 0.000 1.705 ( 0.000 0.000 0.000) 0.000 1.705 ( 0.000 0.000 0.000) 0.000 2.459 ( -0.000 0.000 -0.000) 0.000 2.601 ( -0.000 0.000 0.000) 0.000 2.852 ( 0.000 0.000 0.000) 0.000 2.852 ( 0.000 0.000 0.000) 0.000 5.085 ( -0.000 0.000 0.000) 0.000 5.393 ( 0.000 0.000 0.000) 0.000 6.446 ( 0.000 0.000 0.000) 0.000 6.446 ( 0.000 0.000 0.000) 0.000 7.123 ( 0.000 0.000 0.000) 0.000 7.123 ( 0.000 0.000 0.000) 0.000 7.900 ( 0.000 0.000 0.000) 0.000 7.900 ( 0.000 -0.000 0.000) 0.000 9.459 ( 0.000 0.000 0.000) 0.000 11.307 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 678 (114/140) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( -3.085 0.000 0.000) 3.085 1.177 ( 3.170 0.000 0.000) 3.170 1.866 ( 14.300 0.000 0.000) 14.300 1.930 ( 11.425 0.000 0.000) 11.425 2.565 ( 10.055 0.000 -0.000) 10.055 2.666 ( 14.124 0.000 0.000) 14.124 2.860 ( 1.193 0.000 0.000) 1.193 2.917 ( 4.680 0.000 0.000) 4.680 4.927 ( -13.239 0.000 0.000) 13.239 5.425 ( 3.121 0.000 0.000) 3.121 6.416 ( -3.017 0.000 0.000) 3.017 6.657 ( 18.069 0.000 0.000) 18.069 7.137 ( 1.316 0.000 0.000) 1.316 7.150 ( 1.961 0.000 0.000) 1.961 7.865 ( -3.456 0.000 0.000) 3.456 7.877 ( -2.130 0.000 0.000) 2.130 9.567 ( 9.831 0.000 0.000) 9.831 11.120 ( -17.090 0.000 0.000) 17.090 ======================= Grid point 680 (115/140) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 217 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( -2.609 0.000 0.000) 2.609 1.271 ( 5.821 0.000 0.000) 5.821 1.926 ( -7.691 0.000 0.000) 7.691 2.188 ( 13.688 0.000 0.000) 13.688 2.847 ( 16.564 0.000 -0.000) 16.564 2.948 ( 9.494 0.000 0.000) 9.494 2.999 ( 3.949 0.000 0.000) 3.949 3.305 ( 41.082 0.000 0.000) 41.082 4.627 ( -14.647 0.000 0.000) 14.647 5.514 ( 5.310 0.000 0.000) 5.310 6.318 ( -6.642 0.000 0.000) 6.642 7.081 ( 21.178 0.000 0.000) 21.178 7.173 ( -0.261 0.000 0.000) 0.261 7.176 ( 2.459 0.000 0.000) 2.459 7.756 ( -7.200 0.000 0.000) 7.200 7.816 ( -3.671 0.000 0.000) 3.671 9.812 ( 12.590 0.000 0.000) 12.590 10.677 ( -24.051 0.000 0.000) 24.051 ======================= Grid point 682 (116/140) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( 2.292 0.000 0.000) 2.292 1.411 ( 7.708 0.000 0.000) 7.708 1.740 ( -9.243 0.000 0.000) 9.243 2.330 ( 0.541 0.000 0.000) 0.541 3.068 ( 2.965 0.000 -0.000) 2.965 3.195 ( 15.650 0.000 0.000) 15.650 3.306 ( 24.251 0.000 0.000) 24.251 4.184 ( 42.517 0.000 0.000) 42.517 4.376 ( -8.233 0.000 0.000) 8.233 5.631 ( 5.786 0.000 0.000) 5.786 6.137 ( -11.131 0.000 0.000) 11.131 7.133 ( -3.399 0.000 0.000) 3.399 7.236 ( 3.300 0.000 0.000) 3.300 7.436 ( 7.967 0.000 0.000) 7.967 7.593 ( -4.560 0.000 0.000) 4.560 7.733 ( -4.339 0.000 0.000) 4.339 10.037 ( 8.630 0.000 0.000) 8.630 10.214 ( -19.374 0.000 -0.000) 19.374 ======================= Grid point 684 (117/140) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 217 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 5.716 0.000 0.000) 5.716 1.568 ( -7.391 0.000 0.000) 7.391 1.582 ( 8.822 0.000 0.000) 8.822 2.268 ( -5.473 0.000 0.000) 5.473 3.126 ( 2.819 0.000 0.000) 2.819 3.401 ( 3.043 0.000 -0.000) 3.043 3.864 ( 28.757 0.000 0.000) 28.757 4.372 ( 9.214 0.000 0.000) 9.214 4.982 ( 32.846 0.000 0.000) 32.846 5.747 ( 6.338 0.000 0.000) 6.338 5.858 ( -16.163 0.000 0.000) 16.163 7.061 ( -2.470 0.000 0.000) 2.470 7.261 ( -14.690 0.000 0.000) 14.690 7.309 ( 3.792 0.000 0.000) 3.792 7.643 ( -4.346 0.000 0.000) 4.346 7.668 ( 0.947 0.000 0.000) 0.947 9.937 ( -6.948 0.000 0.000) 6.948 10.150 ( 2.325 0.000 -0.000) 2.325 ======================= Grid point 686 (118/140) ======================= q-point: ( 0.42 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( 5.377 0.000 0.000) 5.377 1.439 ( -5.284 0.000 0.000) 5.284 1.768 ( 9.222 0.000 0.000) 9.222 2.129 ( -7.842 0.000 0.000) 7.842 3.187 ( 3.290 0.000 0.000) 3.290 3.363 ( -4.618 0.000 -0.000) 4.618 4.451 ( 28.039 0.000 0.000) 28.039 4.700 ( 20.056 0.000 0.000) 20.056 5.334 ( -1.026 0.000 0.000) 1.026 5.475 ( -21.048 0.000 0.000) 21.048 6.029 ( 22.733 0.000 0.000) 22.733 6.925 ( -17.966 0.000 0.000) 17.966 7.081 ( 5.364 0.000 0.000) 5.364 7.389 ( 3.994 0.000 0.000) 3.994 7.552 ( -11.183 0.000 0.000) 11.183 7.556 ( -4.163 0.000 0.000) 4.163 9.917 ( 3.729 0.000 0.000) 3.729 10.137 ( -3.309 0.000 -0.000) 3.309 ======================= Grid point 688 (119/140) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( -4.468 0.000 -0.000) 4.468 1.342 ( 4.468 0.000 0.000) 4.468 1.955 ( -8.928 0.000 0.000) 8.928 1.955 ( 8.928 0.000 0.000) 8.928 3.265 ( -4.386 0.000 0.000) 4.386 3.265 ( 4.386 0.000 0.000) 4.386 5.000 ( -25.174 0.000 0.000) 25.174 5.000 ( 25.174 0.000 0.000) 25.174 5.105 ( -17.665 0.000 0.000) 17.665 5.105 ( 17.665 0.000 0.000) 17.665 6.516 ( -22.259 0.000 0.000) 22.259 6.516 ( 22.259 0.000 -0.000) 22.259 7.282 ( -13.171 0.000 0.000) 13.171 7.282 ( 13.171 0.000 0.000) 13.171 7.472 ( -4.058 0.000 0.000) 4.058 7.472 ( 4.058 0.000 0.000) 4.058 10.032 ( -6.293 0.000 0.000) 6.293 10.032 ( 6.293 0.000 0.000) 6.293 ======================= Grid point 704 (120/140) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( -1.524 -1.524 0.000) 2.156 1.189 ( 2.039 2.039 0.000) 2.884 1.943 ( -1.498 -1.498 0.000) 2.119 2.017 ( 13.532 13.532 0.000) 19.137 2.663 ( 9.335 9.335 -0.000) 13.202 2.836 ( -0.638 -0.638 0.000) 0.902 2.838 ( 12.666 12.666 0.000) 17.912 3.029 ( 14.130 14.130 0.000) 19.983 4.793 ( -11.276 -11.276 0.000) 15.946 5.456 ( 2.935 2.935 0.000) 4.150 6.576 ( 5.779 5.779 0.000) 8.172 6.663 ( 8.108 8.108 0.000) 11.467 7.115 ( -0.394 -0.394 0.000) 0.557 7.188 ( 1.721 1.721 0.000) 2.433 7.759 ( -6.463 -6.463 0.000) 9.140 7.930 ( 1.375 1.375 0.000) 1.944 9.665 ( 8.763 8.763 0.000) 12.392 10.948 ( -15.894 -15.894 0.000) 22.477 ======================= Grid point 706 (121/140) ======================= q-point: ( 0.17 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( -1.364 1.916 0.000) 2.351 1.270 ( 5.547 0.123 0.000) 5.548 1.835 ( -7.725 -6.787 0.000) 10.283 2.336 ( 13.507 12.337 0.000) 18.293 2.863 ( 5.649 -3.344 0.000) 6.564 2.924 ( 15.213 7.259 -0.000) 16.856 3.001 ( 6.256 -1.280 0.000) 6.385 3.613 ( 36.969 25.351 0.000) 44.826 4.539 ( -12.088 -7.225 0.000) 14.083 5.540 ( 5.041 2.481 0.000) 5.618 6.499 ( -7.427 15.564 0.000) 17.245 7.034 ( 19.659 -4.626 0.000) 20.196 7.123 ( 0.831 -2.254 0.000) 2.402 7.203 ( -0.179 0.211 0.000) 0.277 7.612 ( -7.715 -7.719 0.000) 10.913 7.931 ( -0.871 5.362 0.000) 5.433 9.879 ( 10.841 5.973 0.000) 12.377 10.531 ( -22.865 -13.598 -0.000) 26.603 ======================= Grid point 708 (122/140) ======================= q-point: ( 0.25 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 2.723 3.859 0.000) 4.723 1.409 ( 7.951 -0.109 0.000) 7.951 1.667 ( -8.042 -5.789 0.000) 9.909 2.442 ( -1.807 9.384 0.000) 9.556 3.014 ( 4.922 -3.749 0.000) 6.188 3.235 ( 13.287 3.572 -0.000) 13.759 3.286 ( 23.881 -1.946 0.000) 23.960 4.349 ( -4.842 -1.639 0.000) 5.112 4.402 ( 38.179 19.512 -0.000) 42.876 5.652 ( 5.579 2.003 0.000) 5.928 6.295 ( -12.548 13.317 0.000) 18.297 7.108 ( -2.831 -1.996 0.000) 3.464 7.220 ( 2.751 -1.537 0.000) 3.151 7.320 ( 3.342 -13.980 0.000) 14.374 7.467 ( -3.983 0.010 0.000) 3.983 7.928 ( 1.595 10.133 0.000) 10.258 10.067 ( 6.831 2.593 0.000) 7.307 10.085 ( -18.917 -12.196 -0.000) 22.507 ======================= Grid point 710 (123/140) ======================= q-point: ( 0.33 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( 5.100 3.521 0.000) 6.197 1.520 ( -6.166 -3.821 0.000) 7.254 1.590 ( 9.498 0.817 0.000) 9.533 2.344 ( -6.742 6.576 0.000) 9.417 3.091 ( 3.292 -3.001 0.000) 4.454 3.392 ( 1.327 -1.001 -0.000) 1.662 3.855 ( 29.608 -1.223 0.000) 29.634 4.410 ( 11.234 4.076 0.000) 11.951 5.111 ( 28.346 12.266 0.000) 30.886 5.768 ( 6.728 2.097 0.000) 7.047 5.983 ( -17.816 10.138 0.000) 20.499 7.043 ( -2.369 -1.568 0.000) 2.840 7.171 ( -12.321 -9.220 0.000) 15.389 7.305 ( 5.332 -0.419 0.000) 5.348 7.424 ( -4.036 -4.669 0.000) 6.171 7.971 ( 0.032 14.336 0.000) 14.336 9.816 ( -6.408 -11.631 0.000) 13.279 10.145 ( 0.696 -0.607 -0.000) 0.923 ======================= Grid point 712 (124/140) ======================= q-point: ( 0.42 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( 4.436 1.903 0.000) 4.827 1.415 ( -4.158 -1.756 0.000) 4.514 1.792 ( 10.018 2.267 0.000) 10.271 2.184 ( -8.667 4.965 0.000) 9.988 3.160 ( 3.553 -2.526 0.000) 4.360 3.340 ( -4.686 -2.145 -0.000) 5.154 4.461 ( 28.969 0.001 0.000) 28.969 4.745 ( 19.082 4.506 0.000) 19.607 5.387 ( -2.323 5.337 0.000) 5.821 5.569 ( -22.265 7.249 0.000) 23.415 6.051 ( 21.150 2.825 0.000) 21.338 6.872 ( -16.553 -3.968 0.000) 17.022 7.050 ( 3.473 -2.450 0.000) 4.250 7.310 ( -6.527 -8.032 0.000) 10.349 7.441 ( 8.110 4.191 0.000) 9.128 7.870 ( -9.355 14.960 0.000) 17.644 9.816 ( 5.150 -9.618 0.000) 10.910 10.100 ( -4.845 -3.570 0.000) 6.018 ======================= Grid point 714 (125/140) ======================= q-point: (-0.50 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( -3.479 0.135 0.000) 3.482 1.340 ( 3.479 0.135 0.000) 3.482 1.995 ( -9.673 3.654 0.000) 10.340 1.995 ( 9.673 3.654 0.000) 10.340 3.241 ( -4.486 -2.216 0.000) 5.004 3.241 ( 4.486 -2.216 0.000) 5.004 4.992 ( -15.107 -0.579 0.000) 15.118 4.992 ( 15.107 -0.579 0.000) 15.118 5.203 ( -5.337 8.019 0.000) 9.633 5.203 ( 5.337 8.019 0.000) 9.633 6.494 ( -20.340 -0.700 0.000) 20.352 6.494 ( 20.340 -0.700 0.000) 20.352 7.168 ( -7.041 -6.195 0.000) 9.378 7.168 ( 7.041 -6.195 0.000) 9.378 7.643 ( -11.348 11.116 0.000) 15.885 7.643 ( 11.348 11.116 0.000) 15.885 9.963 ( -7.864 -6.549 0.000) 10.234 9.963 ( 7.864 -6.549 0.000) 10.234 ======================= Grid point 732 (126/140) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( 3.812 3.812 0.000) 5.392 1.294 ( 2.858 2.858 0.000) 4.042 1.687 ( -7.322 -7.322 0.000) 10.354 2.619 ( 11.044 11.044 0.000) 15.619 2.861 ( 5.411 5.411 0.000) 7.652 2.977 ( 0.336 0.336 -0.000) 0.475 3.120 ( 10.884 10.884 0.000) 15.393 4.228 ( 32.854 32.854 0.000) 46.463 4.393 ( -5.659 -5.659 -0.000) 8.003 5.612 ( 4.378 4.378 0.000) 6.191 6.762 ( -1.327 -1.327 0.000) 1.876 6.961 ( 5.492 5.492 -0.000) 7.767 7.094 ( -0.589 -0.589 0.000) 0.833 7.183 ( -1.851 -1.851 0.000) 2.617 7.502 ( -1.858 -1.858 0.000) 2.628 8.011 ( 2.754 2.754 0.000) 3.894 10.019 ( 6.683 6.683 0.000) 9.451 10.165 ( -20.771 -20.771 -0.000) 29.375 ======================= Grid point 734 (127/140) ======================= q-point: ( 0.25 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( 3.668 8.636 0.000) 9.383 1.408 ( 8.345 0.081 0.000) 8.345 1.548 ( -6.001 -5.330 0.000) 8.026 2.641 ( -4.952 8.196 0.000) 9.576 2.966 ( 2.261 -0.670 0.000) 2.358 3.254 ( 24.652 0.619 0.000) 24.659 3.314 ( 6.473 3.305 0.000) 7.268 4.360 ( 3.659 3.779 0.000) 5.260 4.902 ( 31.614 27.492 0.000) 41.895 5.711 ( 5.121 3.671 0.000) 6.301 6.510 ( -17.263 1.305 0.000) 17.313 7.071 ( -2.613 -1.125 -0.000) 2.844 7.084 ( 0.982 -5.036 0.000) 5.131 7.173 ( 2.461 -2.955 0.000) 3.846 7.532 ( 1.361 7.137 0.000) 7.266 8.088 ( 6.172 5.310 0.000) 8.142 9.743 ( -18.691 -20.246 0.000) 27.555 10.120 ( 2.671 1.966 -0.000) 3.317 ======================= Grid point 736 (128/140) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( 3.169 7.199 0.000) 7.865 1.447 ( -3.708 -2.667 0.000) 4.567 1.617 ( 11.375 1.919 0.000) 11.535 2.499 ( -8.341 7.795 0.000) 11.416 3.021 ( 3.145 -3.598 0.000) 4.779 3.357 ( -1.774 -2.422 0.000) 3.002 3.814 ( 28.992 -2.064 0.000) 29.066 4.555 ( 14.404 10.188 0.000) 17.643 5.449 ( 18.044 19.138 0.000) 26.303 5.840 ( 9.835 5.292 0.000) 11.168 6.109 ( -21.530 -2.405 0.000) 21.663 7.011 ( -2.229 -1.017 -0.000) 2.450 7.034 ( -4.988 -0.736 0.000) 5.042 7.288 ( 8.636 -1.233 0.000) 8.724 7.442 ( -9.429 6.464 0.000) 11.432 8.222 ( 3.278 9.834 0.000) 10.366 9.476 ( -5.405 -21.012 0.000) 21.696 10.116 ( -3.124 -2.438 0.000) 3.963 ======================= Grid point 738 (129/140) ======================= q-point: ( 0.42 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( 2.235 4.660 0.000) 5.169 1.393 ( -1.786 0.036 0.000) 1.787 1.857 ( 11.774 4.020 0.000) 12.441 2.310 ( -10.008 6.834 0.000) 12.118 3.093 ( 3.877 -3.831 0.000) 5.450 3.281 ( -4.819 -3.480 -0.000) 5.944 4.416 ( 29.065 -4.443 0.000) 29.403 4.887 ( 15.905 9.132 0.000) 18.340 5.544 ( -5.311 9.210 0.000) 10.632 5.643 ( -23.142 -2.933 0.000) 23.327 6.181 ( 19.979 10.334 0.000) 22.493 6.875 ( -11.156 6.454 0.000) 12.889 7.002 ( 1.438 -1.920 0.000) 2.399 7.222 ( -10.050 -0.628 0.000) 10.069 7.525 ( 14.198 3.464 0.000) 14.614 8.137 ( -10.885 10.438 0.000) 15.081 9.537 ( 9.592 -16.982 0.000) 19.504 9.994 ( -8.607 -6.625 0.000) 10.862 ======================= Grid point 740 (130/140) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 211 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( -1.359 2.410 0.000) 2.767 1.364 ( 1.359 2.410 0.000) 2.767 2.093 ( -11.112 5.594 0.000) 12.441 2.093 ( 11.112 5.594 0.000) 12.441 3.181 ( -4.678 -3.596 0.000) 5.901 3.181 ( 4.678 -3.596 0.000) 5.901 4.954 ( -18.982 -3.960 0.000) 19.391 4.954 ( 18.982 -3.960 0.000) 19.391 5.374 ( -5.871 7.939 0.000) 9.874 5.374 ( 5.871 7.939 0.000) 9.874 6.573 ( -17.593 9.832 0.000) 20.153 6.573 ( 17.593 9.832 0.000) 20.153 7.069 ( -5.110 -3.656 0.000) 6.283 7.069 ( 5.110 -3.656 0.000) 6.283 7.845 ( -16.067 7.819 0.000) 17.868 7.845 ( 16.067 7.819 0.000) 17.868 9.777 ( -12.098 -11.215 0.000) 16.496 9.777 ( 12.098 -11.215 0.000) 16.496 ======================= Grid point 760 (131/140) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( 2.943 2.943 0.000) 4.163 1.420 ( 9.795 9.795 0.000) 13.852 1.460 ( -3.094 -3.094 -0.000) 4.376 2.728 ( 0.095 0.095 0.000) 0.134 2.942 ( -1.968 -1.968 0.000) 2.783 3.343 ( -0.685 -0.685 -0.000) 0.968 3.411 ( 15.111 15.111 0.000) 21.371 4.523 ( 11.884 11.884 0.000) 16.807 5.468 ( 26.285 26.285 0.000) 37.172 5.795 ( 4.346 4.346 0.000) 6.146 6.291 ( -18.161 -18.161 0.000) 25.684 7.070 ( -0.497 -0.497 0.000) 0.703 7.083 ( 0.663 0.663 -0.000) 0.938 7.125 ( 0.756 0.756 0.000) 1.070 7.759 ( 10.763 10.763 0.000) 15.221 8.167 ( 4.721 4.721 0.000) 6.677 9.304 ( -21.022 -21.022 0.000) 29.730 10.126 ( -1.852 -1.852 0.000) 2.619 ======================= Grid point 762 (132/140) ======================= q-point: ( 0.33 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( -0.711 0.178 0.000) 0.733 1.430 ( 0.829 7.241 -0.000) 7.289 1.684 ( 13.372 5.322 0.000) 14.392 2.644 ( -7.598 6.114 0.000) 9.752 2.938 ( 1.927 -4.918 0.000) 5.282 3.293 ( -3.860 -3.799 0.000) 5.416 3.813 ( 22.745 2.991 0.000) 22.941 4.818 ( 15.772 14.922 0.000) 21.712 5.800 ( 1.754 12.495 0.000) 12.618 5.874 ( -21.530 -17.601 0.000) 27.809 6.016 ( 20.743 12.763 0.000) 24.355 7.022 ( -2.558 2.186 0.000) 3.364 7.066 ( -1.947 0.904 0.000) 2.146 7.268 ( 11.962 0.125 0.000) 11.962 7.736 ( -12.308 21.561 0.000) 24.827 8.363 ( 8.332 3.623 0.000) 9.086 8.979 ( -6.210 -26.695 0.000) 27.408 10.034 ( -7.181 -5.838 0.000) 9.255 ======================= Grid point 764 (133/140) ======================= q-point: ( 0.42 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( 0.714 2.943 0.000) 3.029 1.443 ( 0.303 6.214 0.000) 6.222 1.957 ( 13.090 5.781 0.000) 14.310 2.452 ( -10.686 6.800 0.000) 12.666 3.002 ( 4.007 -5.155 0.000) 6.529 3.199 ( -5.055 -4.529 -0.000) 6.787 4.310 ( 25.102 -4.849 0.000) 25.566 5.096 ( 5.921 9.454 0.000) 11.155 5.464 ( -13.476 -10.917 0.000) 17.343 5.739 ( -6.790 9.693 0.000) 11.834 6.447 ( 20.977 13.639 0.000) 25.021 6.988 ( -0.599 1.001 0.000) 1.167 7.018 ( -2.570 2.661 0.000) 3.699 7.369 ( -21.391 16.863 0.000) 27.239 7.582 ( 17.704 2.698 0.000) 17.908 8.278 ( -13.090 2.846 0.000) 13.396 9.151 ( 17.471 -19.595 0.000) 26.253 9.830 ( -12.639 -9.393 0.000) 15.747 ======================= Grid point 766 (134/140) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( -0.607 4.874 0.000) 4.911 1.440 ( 0.607 4.874 0.000) 4.911 2.216 ( -12.142 6.342 0.000) 13.698 2.216 ( 12.142 6.342 0.000) 13.698 3.095 ( -4.912 -4.827 0.000) 6.887 3.095 ( 4.912 -4.827 0.000) 6.887 4.817 ( -23.484 -8.884 0.000) 25.108 4.817 ( 23.484 -8.884 0.000) 25.108 5.544 ( -11.265 9.342 0.000) 14.635 5.544 ( 11.265 9.342 0.000) 14.635 6.878 ( -19.254 17.901 0.000) 26.290 6.878 ( 19.254 17.901 0.000) 26.290 7.009 ( -4.503 -2.327 0.000) 5.068 7.009 ( 4.503 -2.327 0.000) 5.069 7.953 ( -17.611 2.995 0.000) 17.864 7.953 ( 17.611 2.995 0.000) 17.864 9.522 ( -17.172 -13.246 0.000) 21.687 9.522 ( 17.172 -13.246 0.000) 21.687 ======================= Grid point 788 (135/140) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( 2.297 2.297 0.000) 3.249 1.534 ( 2.882 2.882 0.000) 4.076 1.854 ( 10.788 10.788 0.000) 15.257 2.735 ( 0.355 0.355 0.000) 0.502 2.822 ( -3.740 -3.740 0.000) 5.289 3.203 ( -4.905 -4.905 -0.000) 6.937 3.960 ( 11.248 11.248 0.000) 15.907 5.144 ( 16.184 16.184 0.000) 22.887 5.472 ( -20.295 -20.295 0.000) 28.701 5.956 ( 3.365 3.365 0.000) 4.758 6.317 ( 15.453 15.453 0.000) 21.853 7.054 ( -1.564 -1.564 0.000) 2.212 7.057 ( -0.123 -0.123 0.000) 0.174 7.372 ( 11.464 11.464 0.000) 16.212 8.197 ( 9.662 9.662 0.000) 13.663 8.351 ( -0.727 -0.727 0.000) 1.028 8.463 ( -15.275 -15.275 0.000) 21.602 9.869 ( -10.349 -10.349 0.000) 14.636 ======================= Grid point 790 (136/140) ======================= q-point: ( 0.42 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.504 ( 2.751 4.537 0.000) 5.306 1.564 ( 0.333 5.167 0.000) 5.178 2.096 ( 12.368 7.830 0.000) 14.638 2.584 ( -10.620 5.962 0.000) 12.179 2.876 ( 4.804 -7.179 0.000) 8.638 3.095 ( -5.511 -5.534 -0.000) 7.810 4.254 ( 16.771 -0.082 0.000) 16.771 5.038 ( -20.381 -13.764 0.000) 24.593 5.485 ( 15.146 12.222 0.000) 19.463 5.937 ( -5.053 9.075 0.000) 10.387 6.668 ( 19.211 7.960 0.000) 20.795 7.017 ( -1.823 -1.213 0.000) 2.190 7.039 ( -0.378 2.716 0.000) 2.742 7.686 ( 17.136 8.781 -0.000) 19.255 7.739 ( -28.534 11.934 0.000) 30.929 8.273 ( -9.579 0.598 0.000) 9.598 8.788 ( 23.949 -14.792 0.000) 28.149 9.607 ( -15.299 -12.506 0.000) 19.760 ======================= Grid point 792 (137/140) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 211 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( -1.594 5.560 0.000) 5.784 1.551 ( 1.594 5.560 0.000) 5.784 2.349 ( -12.055 6.474 0.000) 13.684 2.349 ( 12.055 6.474 0.000) 13.684 2.982 ( -5.436 -6.155 0.000) 8.212 2.982 ( 5.436 -6.155 0.000) 8.212 4.628 ( -19.371 -8.696 0.000) 21.233 4.628 ( 19.371 -8.696 0.000) 21.233 5.763 ( -11.466 11.658 0.000) 16.351 5.763 ( 11.466 11.658 0.000) 16.351 6.974 ( -4.072 -0.910 0.000) 4.172 6.974 ( 4.072 -0.910 0.000) 4.172 7.195 ( -21.975 9.902 0.000) 24.103 7.195 ( 21.975 9.902 0.000) 24.103 8.021 ( -14.776 6.031 0.000) 15.960 8.021 ( 14.776 6.031 0.000) 15.960 9.243 ( -20.108 -13.927 0.000) 24.460 9.243 ( 20.108 -13.927 0.000) 24.460 ======================= Grid point 816 (138/140) ======================= q-point: ( 0.42 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( 3.923 3.923 0.000) 5.549 1.642 ( 2.204 2.204 0.000) 3.118 2.275 ( 9.500 9.500 0.000) 13.435 2.655 ( -3.962 -3.962 0.000) 5.604 2.753 ( 0.420 0.420 0.000) 0.593 2.974 ( -6.127 -6.127 -0.000) 8.664 4.314 ( 5.860 5.860 0.000) 8.287 4.740 ( -13.982 -13.982 0.000) 19.774 5.763 ( 13.310 13.310 0.000) 18.823 6.063 ( 1.817 1.817 0.000) 2.570 6.844 ( 10.612 10.612 0.000) 15.008 6.993 ( -0.880 -0.880 0.000) 1.244 7.059 ( 0.164 0.164 0.000) 0.232 7.624 ( -17.877 -17.877 0.000) 25.281 7.946 ( 15.253 15.253 0.000) 21.572 8.509 ( 5.258 5.258 0.000) 7.436 8.543 ( 2.880 2.880 -0.000) 4.073 9.313 ( -16.140 -16.140 0.000) 22.826 ======================= Grid point 818 (139/140) ======================= q-point: (-0.50 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( -1.299 3.797 0.000) 4.013 1.651 ( 1.299 3.797 0.000) 4.013 2.478 ( -9.983 5.928 0.000) 11.610 2.478 ( 9.983 5.928 0.000) 11.610 2.849 ( -5.936 -6.378 0.000) 8.713 2.849 ( 5.936 -6.378 0.000) 8.713 4.485 ( -10.604 -4.874 0.000) 11.671 4.485 ( 10.604 -4.874 0.000) 11.671 5.992 ( -8.193 9.548 0.000) 12.582 5.992 ( 8.193 9.548 0.000) 12.582 6.982 ( -0.793 2.134 0.000) 2.277 6.982 ( 0.793 2.134 0.000) 2.277 7.225 ( -17.920 -5.390 0.000) 18.713 7.225 ( 17.920 -5.390 0.000) 18.713 8.258 ( -14.422 16.050 0.000) 21.577 8.258 ( 14.422 16.050 0.000) 21.577 8.945 ( -19.652 -15.300 0.000) 24.906 8.945 ( 19.652 -15.300 0.000) 24.906 ======================= Grid point 856 (140/140) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( 0.000 0.000 0.000) 0.000 1.692 ( 0.000 0.000 0.000) 0.000 2.558 ( -0.000 -0.000 0.000) 0.000 2.558 ( 0.000 0.000 0.000) 0.000 2.763 ( 0.000 0.000 0.000) 0.000 2.763 ( 0.000 0.000 0.000) 0.000 4.435 ( 0.000 0.000 0.000) 0.000 4.435 ( 0.000 0.000 0.000) 0.000 6.101 ( 0.000 0.000 0.000) 0.000 6.101 ( 0.000 0.000 0.000) 0.000 7.064 ( 0.000 0.000 0.000) 0.000 7.064 ( 0.000 0.000 0.000) 0.000 7.090 ( -0.000 -0.000 0.000) 0.000 7.090 ( 0.000 0.000 0.000) 0.000 8.604 ( -0.000 -0.000 0.000) 0.000 8.604 ( 0.000 0.000 0.000) 0.000 8.617 ( -0.000 -0.000 0.000) 0.000 8.617 ( 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 3/20736 10.0 201.924 201.924 197.778 0.000 0.000 0.000 3/20736 20.0 43.412 43.412 39.015 0.000 0.000 0.000 3/20736 30.0 21.528 21.528 18.721 0.000 0.000 0.000 3/20736 40.0 14.417 14.417 11.820 0.000 0.000 0.000 3/20736 50.0 11.028 11.028 8.445 0.000 -0.000 0.000 3/20736 60.0 9.042 9.042 6.476 0.000 -0.000 0.000 3/20736 70.0 7.736 7.736 5.214 0.000 -0.000 0.000 3/20736 80.0 6.808 6.808 4.351 0.000 -0.000 0.000 3/20736 90.0 6.109 6.109 3.733 0.000 0.000 0.000 3/20736 100.0 5.559 5.559 3.272 0.000 0.000 0.000 3/20736 110.0 5.112 5.112 2.915 0.000 0.000 0.000 3/20736 120.0 4.738 4.738 2.633 0.000 0.000 0.000 3/20736 130.0 4.418 4.418 2.402 0.000 0.000 0.000 3/20736 140.0 4.141 4.141 2.211 0.000 0.000 0.000 3/20736 150.0 3.898 3.898 2.050 0.000 0.000 0.000 3/20736 160.0 3.683 3.683 1.912 0.000 0.000 0.000 3/20736 170.0 3.490 3.490 1.792 0.000 0.000 0.000 3/20736 180.0 3.317 3.317 1.687 0.000 0.000 0.000 3/20736 190.0 3.160 3.160 1.594 0.000 0.000 0.000 3/20736 200.0 3.017 3.017 1.511 0.000 0.000 0.000 3/20736 210.0 2.886 2.886 1.437 0.000 0.000 0.000 3/20736 220.0 2.766 2.766 1.369 0.000 0.000 0.000 3/20736 230.0 2.655 2.655 1.308 0.000 0.000 0.000 3/20736 240.0 2.553 2.553 1.252 0.000 0.000 0.000 3/20736 250.0 2.458 2.458 1.201 0.000 0.000 0.000 3/20736 260.0 2.369 2.369 1.154 0.000 0.000 0.000 3/20736 270.0 2.287 2.287 1.111 0.000 0.000 0.000 3/20736 280.0 2.210 2.210 1.071 0.000 0.000 0.000 3/20736 290.0 2.138 2.138 1.033 0.000 0.000 0.000 3/20736 300.0 2.071 2.071 0.999 0.000 0.000 0.000 3/20736 310.0 2.008 2.008 0.966 0.000 0.000 0.000 3/20736 320.0 1.948 1.948 0.936 0.000 0.000 0.000 3/20736 330.0 1.891 1.891 0.907 0.000 0.000 0.000 3/20736 340.0 1.838 1.838 0.880 0.000 0.000 0.000 3/20736 350.0 1.788 1.788 0.855 0.000 0.000 0.000 3/20736 360.0 1.740 1.740 0.831 0.000 0.000 0.000 3/20736 370.0 1.695 1.695 0.808 0.000 0.000 0.000 3/20736 380.0 1.652 1.652 0.787 0.000 0.000 0.000 3/20736 390.0 1.611 1.611 0.767 0.000 0.000 0.000 3/20736 400.0 1.572 1.572 0.748 0.000 0.000 0.000 3/20736 410.0 1.535 1.535 0.729 0.000 0.000 0.000 3/20736 420.0 1.500 1.500 0.712 0.000 0.000 0.000 3/20736 430.0 1.466 1.466 0.695 0.000 0.000 0.000 3/20736 440.0 1.433 1.433 0.679 0.000 0.000 0.000 3/20736 450.0 1.402 1.402 0.664 0.000 0.000 0.000 3/20736 460.0 1.373 1.373 0.650 0.000 0.000 0.000 3/20736 470.0 1.344 1.344 0.636 0.000 0.000 0.000 3/20736 480.0 1.317 1.317 0.623 0.000 0.000 0.000 3/20736 490.0 1.290 1.290 0.610 0.000 0.000 0.000 3/20736 500.0 1.265 1.265 0.598 0.000 0.000 0.000 3/20736 510.0 1.241 1.241 0.586 0.000 0.000 0.000 3/20736 520.0 1.218 1.218 0.575 0.000 0.000 0.000 3/20736 530.0 1.195 1.195 0.564 0.000 0.000 0.000 3/20736 540.0 1.173 1.173 0.553 0.000 0.000 0.000 3/20736 550.0 1.152 1.152 0.543 0.000 0.000 0.000 3/20736 560.0 1.132 1.132 0.534 0.000 0.000 0.000 3/20736 570.0 1.113 1.113 0.524 0.000 0.000 0.000 3/20736 580.0 1.094 1.094 0.515 0.000 0.000 0.000 3/20736 590.0 1.076 1.076 0.506 0.000 0.000 0.000 3/20736 600.0 1.058 1.058 0.498 0.000 0.000 0.000 3/20736 610.0 1.041 1.041 0.490 0.000 0.000 0.000 3/20736 620.0 1.024 1.024 0.482 0.000 0.000 0.000 3/20736 630.0 1.008 1.008 0.474 0.000 0.000 0.000 3/20736 640.0 0.993 0.993 0.467 0.000 0.000 0.000 3/20736 650.0 0.978 0.978 0.460 0.000 0.000 0.000 3/20736 660.0 0.963 0.963 0.453 0.000 0.000 0.000 3/20736 670.0 0.949 0.949 0.446 0.000 0.000 0.000 3/20736 680.0 0.935 0.935 0.439 0.000 0.000 0.000 3/20736 690.0 0.922 0.922 0.433 0.000 0.000 0.000 3/20736 700.0 0.909 0.909 0.427 0.000 0.000 0.000 3/20736 710.0 0.896 0.896 0.421 0.000 0.000 0.000 3/20736 720.0 0.884 0.884 0.415 0.000 0.000 0.000 3/20736 730.0 0.872 0.872 0.409 0.000 0.000 0.000 3/20736 740.0 0.860 0.860 0.404 0.000 0.000 0.000 3/20736 750.0 0.849 0.849 0.398 0.000 0.000 0.000 3/20736 760.0 0.838 0.838 0.393 0.000 0.000 0.000 3/20736 770.0 0.827 0.827 0.388 0.000 0.000 0.000 3/20736 780.0 0.816 0.816 0.383 0.000 0.000 0.000 3/20736 790.0 0.806 0.806 0.378 0.000 0.000 0.000 3/20736 800.0 0.796 0.796 0.373 0.000 0.000 0.000 3/20736 810.0 0.786 0.786 0.369 0.000 0.000 0.000 3/20736 820.0 0.777 0.777 0.364 0.000 0.000 0.000 3/20736 830.0 0.768 0.768 0.360 0.000 0.000 0.000 3/20736 840.0 0.759 0.759 0.356 0.000 0.000 0.000 3/20736 850.0 0.750 0.750 0.351 0.000 0.000 0.000 3/20736 860.0 0.741 0.741 0.347 0.000 0.000 0.000 3/20736 870.0 0.733 0.733 0.343 0.000 0.000 0.000 3/20736 880.0 0.724 0.724 0.339 0.000 0.000 0.000 3/20736 890.0 0.716 0.716 0.336 0.000 0.000 0.000 3/20736 900.0 0.708 0.708 0.332 0.000 0.000 0.000 3/20736 910.0 0.701 0.701 0.328 0.000 0.000 0.000 3/20736 920.0 0.693 0.693 0.325 0.000 0.000 0.000 3/20736 930.0 0.686 0.686 0.321 0.000 0.000 0.000 3/20736 940.0 0.678 0.678 0.318 0.000 0.000 0.000 3/20736 950.0 0.671 0.671 0.314 0.000 0.000 0.000 3/20736 960.0 0.664 0.664 0.311 0.000 0.000 0.000 3/20736 970.0 0.658 0.658 0.308 0.000 0.000 0.000 3/20736 980.0 0.651 0.651 0.305 0.000 0.000 0.000 3/20736 990.0 0.644 0.644 0.302 0.000 0.000 0.000 3/20736 1000.0 0.638 0.638 0.299 0.000 0.000 0.000 3/20736 Thermal conductivity related properties were written into "kappa-m12128.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:54:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|