----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:21:49]------------------------- 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 3.835862890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.835862890000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.245519450000000 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 *3 I 0.50000000000000 0.00000000000000 0.68255972625581 126.904 4 I 0.00000000000000 0.50000000000000 0.31744027374419 126.904 *5 Tm 0.50000000000000 0.00000000000000 0.11481600203205 168.934 6 Tm 0.00000000000000 0.50000000000000 0.88518399796795 168.934 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.835862890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.835862890000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.245519450000000 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 2 *3 I 0.50000000000000 0.00000000000000 0.68255972625581 126.904 > 3 4 I 0.00000000000000 0.50000000000000 0.31744027374419 126.904 > 4 *5 Tm 0.50000000000000 0.00000000000000 0.11481600203205 168.934 > 5 6 Tm 0.00000000000000 0.50000000000000 0.88518399796795 168.934 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.507588670000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.507588670000001 0.000000000000000 c 0.000000000000000 0.000000000000000 18.491038900000000 Atomic positions (fractional): *1 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 1 11 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 1 12 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 1 13 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 1 14 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 15 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 1 16 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 1 17 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 1 18 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 1 19 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 2 20 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 2 21 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 2 22 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 2 23 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 2 24 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 2 25 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 2 26 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 2 27 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 2 28 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 2 29 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 2 30 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 2 31 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 2 32 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 2 33 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 2 34 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 2 35 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 2 36 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 2 *37 I 0.16666666666667 0.00000000000000 0.34127986312791 126.904 > 3 38 I 0.50000000000000 0.00000000000000 0.34127986312791 126.904 > 3 39 I 0.83333333333333 0.00000000000000 0.34127986312791 126.904 > 3 40 I 0.16666666666667 0.33333333333333 0.34127986312791 126.904 > 3 41 I 0.50000000000000 0.33333333333333 0.34127986312791 126.904 > 3 42 I 0.83333333333333 0.33333333333333 0.34127986312791 126.904 > 3 43 I 0.16666666666667 0.66666666666667 0.34127986312791 126.904 > 3 44 I 0.50000000000000 0.66666666666667 0.34127986312791 126.904 > 3 45 I 0.83333333333333 0.66666666666667 0.34127986312791 126.904 > 3 46 I 0.16666666666667 0.00000000000000 0.84127986312791 126.904 > 3 47 I 0.50000000000000 0.00000000000000 0.84127986312791 126.904 > 3 48 I 0.83333333333333 0.00000000000000 0.84127986312791 126.904 > 3 49 I 0.16666666666667 0.33333333333333 0.84127986312791 126.904 > 3 50 I 0.50000000000000 0.33333333333333 0.84127986312791 126.904 > 3 51 I 0.83333333333333 0.33333333333333 0.84127986312791 126.904 > 3 52 I 0.16666666666667 0.66666666666667 0.84127986312791 126.904 > 3 53 I 0.50000000000000 0.66666666666667 0.84127986312791 126.904 > 3 54 I 0.83333333333333 0.66666666666667 0.84127986312791 126.904 > 3 55 I 0.00000000000000 0.16666666666667 0.15872013687209 126.904 > 4 56 I 0.33333333333333 0.16666666666667 0.15872013687209 126.904 > 4 57 I 0.66666666666667 0.16666666666667 0.15872013687209 126.904 > 4 58 I 0.00000000000000 0.50000000000000 0.15872013687209 126.904 > 4 59 I 0.33333333333333 0.50000000000000 0.15872013687209 126.904 > 4 60 I 0.66666666666667 0.50000000000000 0.15872013687209 126.904 > 4 61 I 0.00000000000000 0.83333333333333 0.15872013687209 126.904 > 4 62 I 0.33333333333333 0.83333333333333 0.15872013687209 126.904 > 4 63 I 0.66666666666667 0.83333333333333 0.15872013687209 126.904 > 4 64 I 0.00000000000000 0.16666666666667 0.65872013687209 126.904 > 4 65 I 0.33333333333333 0.16666666666667 0.65872013687209 126.904 > 4 66 I 0.66666666666667 0.16666666666667 0.65872013687209 126.904 > 4 67 I 0.00000000000000 0.50000000000000 0.65872013687209 126.904 > 4 68 I 0.33333333333333 0.50000000000000 0.65872013687209 126.904 > 4 69 I 0.66666666666667 0.50000000000000 0.65872013687209 126.904 > 4 70 I 0.00000000000000 0.83333333333333 0.65872013687209 126.904 > 4 71 I 0.33333333333333 0.83333333333333 0.65872013687209 126.904 > 4 72 I 0.66666666666667 0.83333333333333 0.65872013687209 126.904 > 4 *73 Tm 0.16666666666667 0.00000000000000 0.05740800101602 168.934 > 5 74 Tm 0.50000000000000 0.00000000000000 0.05740800101602 168.934 > 5 75 Tm 0.83333333333333 0.00000000000000 0.05740800101602 168.934 > 5 76 Tm 0.16666666666667 0.33333333333333 0.05740800101602 168.934 > 5 77 Tm 0.50000000000000 0.33333333333333 0.05740800101602 168.934 > 5 78 Tm 0.83333333333333 0.33333333333333 0.05740800101602 168.934 > 5 79 Tm 0.16666666666667 0.66666666666667 0.05740800101602 168.934 > 5 80 Tm 0.50000000000000 0.66666666666667 0.05740800101602 168.934 > 5 81 Tm 0.83333333333333 0.66666666666667 0.05740800101602 168.934 > 5 82 Tm 0.16666666666667 0.00000000000000 0.55740800101602 168.934 > 5 83 Tm 0.50000000000000 0.00000000000000 0.55740800101602 168.934 > 5 84 Tm 0.83333333333333 0.00000000000000 0.55740800101602 168.934 > 5 85 Tm 0.16666666666667 0.33333333333333 0.55740800101602 168.934 > 5 86 Tm 0.50000000000000 0.33333333333333 0.55740800101602 168.934 > 5 87 Tm 0.83333333333333 0.33333333333333 0.55740800101602 168.934 > 5 88 Tm 0.16666666666667 0.66666666666667 0.55740800101602 168.934 > 5 89 Tm 0.50000000000000 0.66666666666667 0.55740800101602 168.934 > 5 90 Tm 0.83333333333333 0.66666666666667 0.55740800101602 168.934 > 5 91 Tm 0.00000000000000 0.16666666666667 0.44259199898398 168.934 > 6 92 Tm 0.33333333333333 0.16666666666667 0.44259199898398 168.934 > 6 93 Tm 0.66666666666667 0.16666666666667 0.44259199898398 168.934 > 6 94 Tm 0.00000000000000 0.50000000000000 0.44259199898398 168.934 > 6 95 Tm 0.33333333333333 0.50000000000000 0.44259199898398 168.934 > 6 96 Tm 0.66666666666667 0.50000000000000 0.44259199898398 168.934 > 6 97 Tm 0.00000000000000 0.83333333333333 0.44259199898398 168.934 > 6 98 Tm 0.33333333333333 0.83333333333333 0.44259199898398 168.934 > 6 99 Tm 0.66666666666667 0.83333333333333 0.44259199898398 168.934 > 6 100 Tm 0.00000000000000 0.16666666666667 0.94259199898398 168.934 > 6 101 Tm 0.33333333333333 0.16666666666667 0.94259199898398 168.934 > 6 102 Tm 0.66666666666667 0.16666666666667 0.94259199898398 168.934 > 6 103 Tm 0.00000000000000 0.50000000000000 0.94259199898398 168.934 > 6 104 Tm 0.33333333333333 0.50000000000000 0.94259199898398 168.934 > 6 105 Tm 0.66666666666667 0.50000000000000 0.94259199898398 168.934 > 6 106 Tm 0.00000000000000 0.83333333333333 0.94259199898398 168.934 > 6 107 Tm 0.33333333333333 0.83333333333333 0.94259199898398 168.934 > 6 108 Tm 0.66666666666667 0.83333333333333 0.94259199898398 168.934 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.4848337 0.0000000 0.0000000 0.0000000 5.4848337 0.0000000 0.0000000 0.0000000 4.2336947 -------------------------- Born effective charges -------------------------- 1 O -2.8345770 0.0000000 0.0000000 0.0000000 -2.8345770 0.0000000 0.0000000 0.0000000 -2.1405405 2 O -2.8345770 0.0000000 0.0000000 0.0000000 -2.8345770 0.0000000 0.0000000 0.0000000 -2.1405405 3 I -1.5475755 0.0000000 0.0000000 0.0000000 -1.5475755 0.0000000 0.0000000 0.0000000 -0.6918077 4 I -1.5475755 0.0000000 0.0000000 0.0000000 -1.5475755 0.0000000 0.0000000 0.0000000 -0.6918077 5 Tm 4.3821525 0.0000000 0.0000000 0.0000000 4.3821525 0.0000000 0.0000000 0.0000000 2.8323482 6 Tm 4.3821525 0.0000000 0.0000000 0.0000000 4.3821525 0.0000000 0.0000000 0.0000000 2.8323482 ---------------------------------------------------------------------------- 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: 0.145 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.151 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) 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 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:21:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:21:53]------------------------- 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 3.835862890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.835862890000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.245519450000000 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 3 I 0.50000000000000 0.00000000000000 0.68255972625581 126.904 4 I 0.00000000000000 0.50000000000000 0.31744027374419 126.904 5 Tm 0.50000000000000 0.00000000000000 0.11481600203205 168.934 6 Tm 0.00000000000000 0.50000000000000 0.88518399796795 168.934 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.507588670000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.507588670000001 0.000000000000000 c 0.000000000000000 0.000000000000000 18.491038900000000 Atomic positions (fractional): 1 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 1 11 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 1 12 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 1 13 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 1 14 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 15 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 1 16 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 1 17 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 1 18 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 1 19 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 19 20 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 19 21 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 19 22 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 19 23 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 19 24 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 19 25 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 19 26 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 19 27 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 19 28 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 19 29 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 19 30 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 19 31 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 19 32 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 19 33 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 19 34 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 19 35 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 19 36 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 19 37 I 0.16666666666667 0.00000000000000 0.34127986312791 126.904 > 37 38 I 0.50000000000000 0.00000000000000 0.34127986312791 126.904 > 37 39 I 0.83333333333333 0.00000000000000 0.34127986312791 126.904 > 37 40 I 0.16666666666667 0.33333333333333 0.34127986312791 126.904 > 37 41 I 0.50000000000000 0.33333333333333 0.34127986312791 126.904 > 37 42 I 0.83333333333333 0.33333333333333 0.34127986312791 126.904 > 37 43 I 0.16666666666667 0.66666666666667 0.34127986312791 126.904 > 37 44 I 0.50000000000000 0.66666666666667 0.34127986312791 126.904 > 37 45 I 0.83333333333333 0.66666666666667 0.34127986312791 126.904 > 37 46 I 0.16666666666667 0.00000000000000 0.84127986312791 126.904 > 37 47 I 0.50000000000000 0.00000000000000 0.84127986312791 126.904 > 37 48 I 0.83333333333333 0.00000000000000 0.84127986312791 126.904 > 37 49 I 0.16666666666667 0.33333333333333 0.84127986312791 126.904 > 37 50 I 0.50000000000000 0.33333333333333 0.84127986312791 126.904 > 37 51 I 0.83333333333333 0.33333333333333 0.84127986312791 126.904 > 37 52 I 0.16666666666667 0.66666666666667 0.84127986312791 126.904 > 37 53 I 0.50000000000000 0.66666666666667 0.84127986312791 126.904 > 37 54 I 0.83333333333333 0.66666666666667 0.84127986312791 126.904 > 37 55 I 0.00000000000000 0.16666666666667 0.15872013687209 126.904 > 55 56 I 0.33333333333333 0.16666666666667 0.15872013687209 126.904 > 55 57 I 0.66666666666667 0.16666666666667 0.15872013687209 126.904 > 55 58 I 0.00000000000000 0.50000000000000 0.15872013687209 126.904 > 55 59 I 0.33333333333333 0.50000000000000 0.15872013687209 126.904 > 55 60 I 0.66666666666667 0.50000000000000 0.15872013687209 126.904 > 55 61 I 0.00000000000000 0.83333333333333 0.15872013687209 126.904 > 55 62 I 0.33333333333333 0.83333333333333 0.15872013687209 126.904 > 55 63 I 0.66666666666667 0.83333333333333 0.15872013687209 126.904 > 55 64 I 0.00000000000000 0.16666666666667 0.65872013687209 126.904 > 55 65 I 0.33333333333333 0.16666666666667 0.65872013687209 126.904 > 55 66 I 0.66666666666667 0.16666666666667 0.65872013687209 126.904 > 55 67 I 0.00000000000000 0.50000000000000 0.65872013687209 126.904 > 55 68 I 0.33333333333333 0.50000000000000 0.65872013687209 126.904 > 55 69 I 0.66666666666667 0.50000000000000 0.65872013687209 126.904 > 55 70 I 0.00000000000000 0.83333333333333 0.65872013687209 126.904 > 55 71 I 0.33333333333333 0.83333333333333 0.65872013687209 126.904 > 55 72 I 0.66666666666667 0.83333333333333 0.65872013687209 126.904 > 55 73 Tm 0.16666666666667 0.00000000000000 0.05740800101602 168.934 > 73 74 Tm 0.50000000000000 0.00000000000000 0.05740800101602 168.934 > 73 75 Tm 0.83333333333333 0.00000000000000 0.05740800101602 168.934 > 73 76 Tm 0.16666666666667 0.33333333333333 0.05740800101602 168.934 > 73 77 Tm 0.50000000000000 0.33333333333333 0.05740800101602 168.934 > 73 78 Tm 0.83333333333333 0.33333333333333 0.05740800101602 168.934 > 73 79 Tm 0.16666666666667 0.66666666666667 0.05740800101602 168.934 > 73 80 Tm 0.50000000000000 0.66666666666667 0.05740800101602 168.934 > 73 81 Tm 0.83333333333333 0.66666666666667 0.05740800101602 168.934 > 73 82 Tm 0.16666666666667 0.00000000000000 0.55740800101602 168.934 > 73 83 Tm 0.50000000000000 0.00000000000000 0.55740800101602 168.934 > 73 84 Tm 0.83333333333333 0.00000000000000 0.55740800101602 168.934 > 73 85 Tm 0.16666666666667 0.33333333333333 0.55740800101602 168.934 > 73 86 Tm 0.50000000000000 0.33333333333333 0.55740800101602 168.934 > 73 87 Tm 0.83333333333333 0.33333333333333 0.55740800101602 168.934 > 73 88 Tm 0.16666666666667 0.66666666666667 0.55740800101602 168.934 > 73 89 Tm 0.50000000000000 0.66666666666667 0.55740800101602 168.934 > 73 90 Tm 0.83333333333333 0.66666666666667 0.55740800101602 168.934 > 73 91 Tm 0.00000000000000 0.16666666666667 0.44259199898398 168.934 > 91 92 Tm 0.33333333333333 0.16666666666667 0.44259199898398 168.934 > 91 93 Tm 0.66666666666667 0.16666666666667 0.44259199898398 168.934 > 91 94 Tm 0.00000000000000 0.50000000000000 0.44259199898398 168.934 > 91 95 Tm 0.33333333333333 0.50000000000000 0.44259199898398 168.934 > 91 96 Tm 0.66666666666667 0.50000000000000 0.44259199898398 168.934 > 91 97 Tm 0.00000000000000 0.83333333333333 0.44259199898398 168.934 > 91 98 Tm 0.33333333333333 0.83333333333333 0.44259199898398 168.934 > 91 99 Tm 0.66666666666667 0.83333333333333 0.44259199898398 168.934 > 91 100 Tm 0.00000000000000 0.16666666666667 0.94259199898398 168.934 > 91 101 Tm 0.33333333333333 0.16666666666667 0.94259199898398 168.934 > 91 102 Tm 0.66666666666667 0.16666666666667 0.94259199898398 168.934 > 91 103 Tm 0.00000000000000 0.50000000000000 0.94259199898398 168.934 > 91 104 Tm 0.33333333333333 0.50000000000000 0.94259199898398 168.934 > 91 105 Tm 0.66666666666667 0.50000000000000 0.94259199898398 168.934 > 91 106 Tm 0.00000000000000 0.83333333333333 0.94259199898398 168.934 > 91 107 Tm 0.33333333333333 0.83333333333333 0.94259199898398 168.934 > 91 108 Tm 0.66666666666667 0.83333333333333 0.94259199898398 168.934 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.4848337 0.0000000 0.0000000 0.0000000 5.4848337 0.0000000 0.0000000 0.0000000 4.2336947 -------------------------- Born effective charges -------------------------- 1 O -2.8345770 0.0000000 0.0000000 0.0000000 -2.8345770 0.0000000 0.0000000 0.0000000 -2.1405405 2 O -2.8345770 0.0000000 0.0000000 0.0000000 -2.8345770 0.0000000 0.0000000 0.0000000 -2.1405405 3 I -1.5475755 0.0000000 0.0000000 0.0000000 -1.5475755 0.0000000 0.0000000 0.0000000 -0.6918077 4 I -1.5475755 0.0000000 0.0000000 0.0000000 -1.5475755 0.0000000 0.0000000 0.0000000 -0.6918077 5 Tm 4.3821525 0.0000000 0.0000000 0.0000000 4.3821525 0.0000000 0.0000000 0.0000000 2.8323482 6 Tm 4.3821525 0.0000000 0.0000000 0.0000000 4.3821525 0.0000000 0.0000000 0.0000000 2.8323482 ---------------------------------------------------------------------------- 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 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:21:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:21:58]------------------------- 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 3.835862890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.835862890000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.245519450000000 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 3 I 0.50000000000000 0.00000000000000 0.68255972625581 126.904 4 I 0.00000000000000 0.50000000000000 0.31744027374419 126.904 5 Tm 0.50000000000000 0.00000000000000 0.11481600203205 168.934 6 Tm 0.00000000000000 0.50000000000000 0.88518399796795 168.934 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.507588670000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.507588670000001 0.000000000000000 c 0.000000000000000 0.000000000000000 18.491038900000000 Atomic positions (fractional): 1 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 1 11 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 1 12 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 1 13 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 1 14 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 15 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 1 16 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 1 17 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 1 18 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 1 19 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 19 20 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 19 21 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 19 22 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 19 23 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 19 24 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 19 25 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 19 26 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 19 27 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 19 28 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 19 29 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 19 30 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 19 31 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 19 32 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 19 33 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 19 34 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 19 35 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 19 36 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 19 37 I 0.16666666666667 0.00000000000000 0.34127986312791 126.904 > 37 38 I 0.50000000000000 0.00000000000000 0.34127986312791 126.904 > 37 39 I 0.83333333333333 0.00000000000000 0.34127986312791 126.904 > 37 40 I 0.16666666666667 0.33333333333333 0.34127986312791 126.904 > 37 41 I 0.50000000000000 0.33333333333333 0.34127986312791 126.904 > 37 42 I 0.83333333333333 0.33333333333333 0.34127986312791 126.904 > 37 43 I 0.16666666666667 0.66666666666667 0.34127986312791 126.904 > 37 44 I 0.50000000000000 0.66666666666667 0.34127986312791 126.904 > 37 45 I 0.83333333333333 0.66666666666667 0.34127986312791 126.904 > 37 46 I 0.16666666666667 0.00000000000000 0.84127986312791 126.904 > 37 47 I 0.50000000000000 0.00000000000000 0.84127986312791 126.904 > 37 48 I 0.83333333333333 0.00000000000000 0.84127986312791 126.904 > 37 49 I 0.16666666666667 0.33333333333333 0.84127986312791 126.904 > 37 50 I 0.50000000000000 0.33333333333333 0.84127986312791 126.904 > 37 51 I 0.83333333333333 0.33333333333333 0.84127986312791 126.904 > 37 52 I 0.16666666666667 0.66666666666667 0.84127986312791 126.904 > 37 53 I 0.50000000000000 0.66666666666667 0.84127986312791 126.904 > 37 54 I 0.83333333333333 0.66666666666667 0.84127986312791 126.904 > 37 55 I 0.00000000000000 0.16666666666667 0.15872013687209 126.904 > 55 56 I 0.33333333333333 0.16666666666667 0.15872013687209 126.904 > 55 57 I 0.66666666666667 0.16666666666667 0.15872013687209 126.904 > 55 58 I 0.00000000000000 0.50000000000000 0.15872013687209 126.904 > 55 59 I 0.33333333333333 0.50000000000000 0.15872013687209 126.904 > 55 60 I 0.66666666666667 0.50000000000000 0.15872013687209 126.904 > 55 61 I 0.00000000000000 0.83333333333333 0.15872013687209 126.904 > 55 62 I 0.33333333333333 0.83333333333333 0.15872013687209 126.904 > 55 63 I 0.66666666666667 0.83333333333333 0.15872013687209 126.904 > 55 64 I 0.00000000000000 0.16666666666667 0.65872013687209 126.904 > 55 65 I 0.33333333333333 0.16666666666667 0.65872013687209 126.904 > 55 66 I 0.66666666666667 0.16666666666667 0.65872013687209 126.904 > 55 67 I 0.00000000000000 0.50000000000000 0.65872013687209 126.904 > 55 68 I 0.33333333333333 0.50000000000000 0.65872013687209 126.904 > 55 69 I 0.66666666666667 0.50000000000000 0.65872013687209 126.904 > 55 70 I 0.00000000000000 0.83333333333333 0.65872013687209 126.904 > 55 71 I 0.33333333333333 0.83333333333333 0.65872013687209 126.904 > 55 72 I 0.66666666666667 0.83333333333333 0.65872013687209 126.904 > 55 73 Tm 0.16666666666667 0.00000000000000 0.05740800101602 168.934 > 73 74 Tm 0.50000000000000 0.00000000000000 0.05740800101602 168.934 > 73 75 Tm 0.83333333333333 0.00000000000000 0.05740800101602 168.934 > 73 76 Tm 0.16666666666667 0.33333333333333 0.05740800101602 168.934 > 73 77 Tm 0.50000000000000 0.33333333333333 0.05740800101602 168.934 > 73 78 Tm 0.83333333333333 0.33333333333333 0.05740800101602 168.934 > 73 79 Tm 0.16666666666667 0.66666666666667 0.05740800101602 168.934 > 73 80 Tm 0.50000000000000 0.66666666666667 0.05740800101602 168.934 > 73 81 Tm 0.83333333333333 0.66666666666667 0.05740800101602 168.934 > 73 82 Tm 0.16666666666667 0.00000000000000 0.55740800101602 168.934 > 73 83 Tm 0.50000000000000 0.00000000000000 0.55740800101602 168.934 > 73 84 Tm 0.83333333333333 0.00000000000000 0.55740800101602 168.934 > 73 85 Tm 0.16666666666667 0.33333333333333 0.55740800101602 168.934 > 73 86 Tm 0.50000000000000 0.33333333333333 0.55740800101602 168.934 > 73 87 Tm 0.83333333333333 0.33333333333333 0.55740800101602 168.934 > 73 88 Tm 0.16666666666667 0.66666666666667 0.55740800101602 168.934 > 73 89 Tm 0.50000000000000 0.66666666666667 0.55740800101602 168.934 > 73 90 Tm 0.83333333333333 0.66666666666667 0.55740800101602 168.934 > 73 91 Tm 0.00000000000000 0.16666666666667 0.44259199898398 168.934 > 91 92 Tm 0.33333333333333 0.16666666666667 0.44259199898398 168.934 > 91 93 Tm 0.66666666666667 0.16666666666667 0.44259199898398 168.934 > 91 94 Tm 0.00000000000000 0.50000000000000 0.44259199898398 168.934 > 91 95 Tm 0.33333333333333 0.50000000000000 0.44259199898398 168.934 > 91 96 Tm 0.66666666666667 0.50000000000000 0.44259199898398 168.934 > 91 97 Tm 0.00000000000000 0.83333333333333 0.44259199898398 168.934 > 91 98 Tm 0.33333333333333 0.83333333333333 0.44259199898398 168.934 > 91 99 Tm 0.66666666666667 0.83333333333333 0.44259199898398 168.934 > 91 100 Tm 0.00000000000000 0.16666666666667 0.94259199898398 168.934 > 91 101 Tm 0.33333333333333 0.16666666666667 0.94259199898398 168.934 > 91 102 Tm 0.66666666666667 0.16666666666667 0.94259199898398 168.934 > 91 103 Tm 0.00000000000000 0.50000000000000 0.94259199898398 168.934 > 91 104 Tm 0.33333333333333 0.50000000000000 0.94259199898398 168.934 > 91 105 Tm 0.66666666666667 0.50000000000000 0.94259199898398 168.934 > 91 106 Tm 0.00000000000000 0.83333333333333 0.94259199898398 168.934 > 91 107 Tm 0.33333333333333 0.83333333333333 0.94259199898398 168.934 > 91 108 Tm 0.66666666666667 0.83333333333333 0.94259199898398 168.934 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.4848337 0.0000000 0.0000000 0.0000000 5.4848337 0.0000000 0.0000000 0.0000000 4.2336947 -------------------------- Born effective charges -------------------------- 1 O -2.8345770 0.0000000 0.0000000 0.0000000 -2.8345770 0.0000000 0.0000000 0.0000000 -2.1405405 2 O -2.8345770 0.0000000 0.0000000 0.0000000 -2.8345770 0.0000000 0.0000000 0.0000000 -2.1405405 3 I -1.5475755 0.0000000 0.0000000 0.0000000 -1.5475755 0.0000000 0.0000000 0.0000000 -0.6918077 4 I -1.5475755 0.0000000 0.0000000 0.0000000 -1.5475755 0.0000000 0.0000000 0.0000000 -0.6918077 5 Tm 4.3821525 0.0000000 0.0000000 0.0000000 4.3821525 0.0000000 0.0000000 0.0000000 2.8323482 6 Tm 4.3821525 0.0000000 0.0000000 0.0000000 4.3821525 0.0000000 0.0000000 0.0000000 2.8323482 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 13 13 5 ] 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: 0.81, Number of G-points: 299, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.507 ( 0.000 -0.000 0.000) 0.000 1.507 ( -0.000 0.000 0.000) 0.000 1.756 ( 0.000 -0.000 0.000) 0.000 1.756 ( -0.000 0.000 0.000) 0.000 2.758 ( 0.000 0.000 0.000) 0.000 3.412 ( 0.000 0.000 -0.000) 0.000 3.610 ( 0.000 0.000 0.000) 0.000 3.610 ( 0.000 0.000 0.000) 0.000 5.374 ( 0.000 0.000 -0.000) 0.000 11.432 ( 0.000 0.000 0.000) 0.000 11.432 ( -0.000 0.000 0.000) 0.000 11.563 ( 0.000 0.000 0.000) 0.000 15.235 ( 0.000 0.000 -0.000) 0.000 16.171 ( 0.000 -0.000 -0.000) 0.000 16.171 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.224 ( 14.875 0.000 0.000) 14.875 0.481 ( 21.858 0.000 0.000) 21.858 0.837 ( 40.425 0.000 0.000) 40.425 1.483 ( -2.368 0.000 0.000) 2.368 1.665 ( 14.376 0.000 0.000) 14.376 1.783 ( 3.030 0.000 0.000) 3.030 2.457 ( -3.620 0.000 0.000) 3.620 2.876 ( 9.675 0.000 0.000) 9.675 3.299 ( -7.164 0.000 0.000) 7.164 3.598 ( -1.161 0.000 0.000) 1.161 3.832 ( 17.425 0.000 0.000) 17.425 5.324 ( -4.688 0.000 0.000) 4.688 11.525 ( 9.100 0.000 0.000) 9.100 11.547 ( -1.488 0.000 0.000) 1.488 14.376 ( 12.925 0.000 0.000) 12.925 14.986 ( -22.412 0.000 0.000) 22.412 16.120 ( -5.125 0.000 0.000) 5.125 16.254 ( 6.342 0.000 0.000) 6.342 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.15 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 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.586 ( 20.506 0.000 0.000) 20.506 0.833 ( 12.482 0.000 0.000) 12.482 1.414 ( -4.442 0.000 0.000) 4.442 1.594 ( 34.288 0.000 0.000) 34.288 1.900 ( 9.142 0.000 0.000) 9.142 2.018 ( 19.405 0.000 0.000) 19.405 2.403 ( -1.495 0.000 0.000) 1.495 3.092 ( 11.042 0.000 0.000) 11.042 3.155 ( -7.324 0.000 0.000) 7.324 3.563 ( -2.334 0.000 0.000) 2.334 4.238 ( 22.068 0.000 0.000) 22.068 5.211 ( -5.700 0.000 0.000) 5.700 11.510 ( -1.974 0.000 0.000) 1.974 11.791 ( 17.215 0.000 0.000) 17.215 14.426 ( -31.803 0.000 0.000) 31.803 14.705 ( 18.533 0.000 0.000) 18.533 15.966 ( -10.153 0.000 0.000) 10.153 16.367 ( 4.308 0.000 0.000) 4.308 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.23 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 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( 2.737 0.000 0.000) 2.737 1.025 ( 22.898 0.000 0.000) 22.898 1.309 ( -5.901 0.000 0.000) 5.901 2.146 ( 14.556 0.000 0.000) 14.556 2.171 ( 20.813 0.000 0.000) 20.813 2.401 ( 18.028 0.000 0.000) 18.028 2.418 ( 5.083 0.000 0.000) 5.083 3.004 ( -7.498 0.000 0.000) 7.498 3.281 ( 6.747 0.000 0.000) 6.747 3.504 ( -3.556 0.000 0.000) 3.556 4.682 ( 21.409 0.000 0.000) 21.409 5.133 ( -1.199 0.000 0.000) 1.199 11.479 ( -0.793 0.000 0.000) 0.793 12.203 ( 23.518 0.000 0.000) 23.518 13.761 ( -33.514 0.000 0.000) 33.514 15.074 ( 17.530 0.000 0.000) 17.530 15.714 ( -14.979 0.000 0.000) 14.979 16.415 ( 0.363 0.000 0.000) 0.363 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.31 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 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( -1.507 0.000 0.000) 1.507 1.184 ( -6.394 0.000 0.000) 6.394 1.493 ( 23.501 0.000 0.000) 23.501 2.347 ( 2.723 0.000 0.000) 2.723 2.449 ( 15.011 0.000 0.000) 15.011 2.681 ( 15.141 0.000 0.000) 15.141 2.699 ( 8.725 0.000 0.000) 8.725 2.881 ( -2.064 0.000 0.000) 2.064 3.326 ( -2.610 0.000 0.000) 2.610 3.419 ( -4.901 0.000 0.000) 4.901 5.073 ( 17.114 0.000 0.000) 17.114 5.184 ( 6.150 0.000 0.000) 6.150 11.491 ( 2.275 0.000 0.000) 2.275 12.719 ( 27.520 0.000 0.000) 27.520 13.112 ( -30.637 0.000 0.000) 30.637 15.368 ( -19.475 0.000 0.000) 19.475 15.395 ( 14.452 0.000 0.000) 14.452 16.381 ( -3.757 0.000 0.000) 3.757 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.38 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 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( -1.675 0.000 0.000) 1.675 1.062 ( -5.585 0.000 0.000) 5.585 1.958 ( 22.655 0.000 0.000) 22.655 2.395 ( 2.537 0.000 0.000) 2.537 2.669 ( -5.609 0.000 0.000) 5.609 2.732 ( 13.031 0.000 0.000) 13.031 2.901 ( 5.133 0.000 0.000) 5.133 3.003 ( 8.102 0.000 0.000) 8.102 3.201 ( -7.884 0.000 0.000) 7.884 3.306 ( -6.467 0.000 0.000) 6.467 5.343 ( 8.454 0.000 0.000) 8.454 5.354 ( 10.654 0.000 0.000) 10.654 11.581 ( 7.007 0.000 0.000) 7.007 12.548 ( -25.389 0.000 0.000) 25.389 13.291 ( 29.159 0.000 0.000) 29.159 14.936 ( -23.461 0.000 0.000) 23.461 15.660 ( 12.165 0.000 0.000) 12.165 16.269 ( -7.273 0.000 0.000) 7.273 ======================= Grid point 6 (7/84) ======================= q-point: ( 0.46 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 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( 0.484 0.000 0.000) 0.484 0.970 ( -3.397 0.000 0.000) 3.397 2.381 ( 17.595 0.000 0.000) 17.595 2.452 ( 2.940 0.000 0.000) 2.940 2.574 ( -1.891 0.000 0.000) 1.891 2.787 ( -14.451 0.000 0.000) 14.451 2.969 ( 10.587 0.000 0.000) 10.587 3.118 ( 3.221 0.000 0.000) 3.221 3.138 ( 0.472 0.000 0.000) 0.472 3.158 ( -8.349 0.000 0.000) 8.349 5.479 ( 4.214 0.000 0.000) 4.214 5.492 ( 3.066 0.000 0.000) 3.066 11.779 ( 12.859 0.000 0.000) 12.859 12.100 ( -19.192 0.000 0.000) 19.192 13.874 ( 28.723 0.000 0.000) 28.723 14.432 ( -26.669 0.000 0.000) 26.669 15.890 ( 10.920 0.000 0.000) 10.920 16.097 ( -9.617 0.000 0.000) 9.617 ======================= Grid point 14 (8/84) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.314 ( 10.366 10.366 0.000) 14.659 0.715 ( 17.523 17.523 0.000) 24.781 1.118 ( 24.210 24.210 0.000) 34.238 1.628 ( 5.614 5.614 0.000) 7.940 1.659 ( 6.778 6.778 0.000) 9.586 1.803 ( 2.390 2.390 0.000) 3.380 2.446 ( -1.665 -1.665 0.000) 2.355 2.983 ( 9.144 9.144 0.000) 12.932 3.212 ( -6.082 -6.082 0.000) 8.601 3.774 ( 7.867 7.867 0.000) 11.126 3.839 ( 7.088 7.088 0.000) 10.024 5.283 ( -3.749 -3.749 0.000) 5.302 11.374 ( -2.994 -2.994 0.000) 4.235 11.550 ( -0.508 -0.508 0.000) 0.719 14.663 ( 19.335 19.335 0.000) 27.343 14.783 ( -19.178 -19.178 0.000) 27.122 15.965 ( -10.276 -10.276 0.000) 14.533 16.402 ( 8.919 8.919 0.000) 12.613 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.15 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 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( 18.810 5.027 0.000) 19.471 1.044 ( 12.924 17.142 0.000) 21.468 1.582 ( -3.696 14.977 0.000) 15.427 1.631 ( 23.737 6.346 0.000) 24.571 1.928 ( 12.045 1.253 0.000) 12.110 2.000 ( 19.475 -1.700 0.000) 19.549 2.411 ( -1.262 0.483 0.000) 1.351 3.088 ( -6.296 -4.986 0.000) 8.031 3.185 ( 10.032 8.232 0.000) 12.977 3.748 ( -3.603 16.025 0.000) 16.425 4.210 ( 21.988 -2.690 0.000) 22.152 5.196 ( -4.214 -1.314 0.000) 4.414 11.417 ( 2.640 -12.358 0.000) 12.637 11.592 ( 8.003 -8.120 0.000) 11.401 14.279 ( -29.579 -14.361 0.000) 32.881 15.053 ( 19.342 27.208 0.000) 33.382 15.732 ( -13.195 -17.511 0.000) 21.926 16.555 ( 6.030 12.880 0.000) 14.221 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.23 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 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( 20.212 2.367 0.000) 20.350 1.193 ( 2.510 18.761 0.000) 18.929 1.505 ( -3.208 16.371 0.000) 16.682 2.024 ( 17.005 -3.975 0.000) 17.464 2.286 ( 19.648 3.255 0.000) 19.915 2.385 ( 18.123 -1.554 0.000) 18.190 2.411 ( 2.082 0.020 0.000) 2.082 2.959 ( -6.427 -3.573 0.000) 7.354 3.346 ( 5.066 5.729 0.000) 7.647 3.659 ( -5.138 13.777 0.000) 14.703 4.655 ( 21.591 -2.449 0.000) 21.729 5.147 ( 0.152 1.578 0.000) 1.585 11.424 ( -0.370 -6.421 0.000) 6.432 11.896 ( 20.355 -23.046 0.000) 30.748 13.649 ( -32.136 -11.004 0.000) 33.968 15.423 ( 17.274 28.907 0.000) 33.675 15.428 ( -17.241 -22.787 0.000) 28.574 16.637 ( 2.023 16.425 0.000) 16.550 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.31 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 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( -1.609 18.616 0.000) 18.685 1.284 ( 0.976 8.601 0.000) 8.656 1.592 ( 16.528 10.174 0.000) 19.408 2.302 ( 8.391 -2.403 0.000) 8.728 2.486 ( 9.721 1.878 0.000) 9.900 2.667 ( 15.236 -1.238 0.000) 15.286 2.685 ( 8.752 -1.341 0.000) 8.854 2.855 ( -1.136 -2.114 0.000) 2.400 3.363 ( -3.503 3.315 0.000) 4.823 3.543 ( -6.373 11.246 0.000) 12.926 5.051 ( 17.423 -1.959 0.000) 17.533 5.215 ( 6.341 3.087 0.000) 7.052 11.437 ( 2.169 -5.612 0.000) 6.017 12.364 ( 25.712 -29.189 0.000) 38.898 13.022 ( -29.791 -8.892 0.000) 31.090 15.041 ( -21.366 -26.899 0.000) 34.352 15.738 ( 14.172 28.843 0.000) 32.137 16.635 ( -2.147 19.707 0.000) 19.824 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.38 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 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( -1.696 18.546 0.000) 18.623 1.227 ( -3.903 14.907 0.000) 15.409 2.001 ( 21.436 4.342 0.000) 21.871 2.395 ( 3.126 0.172 0.000) 3.130 2.660 ( -5.165 -0.737 0.000) 5.218 2.733 ( 11.999 -0.110 0.000) 12.000 2.894 ( 6.591 -0.739 0.000) 6.632 2.986 ( 8.139 -1.446 0.000) 8.266 3.233 ( -7.764 3.150 0.000) 8.379 3.404 ( -7.544 8.975 0.000) 11.725 5.340 ( 11.079 -1.265 0.000) 11.151 5.368 ( 7.767 2.422 0.000) 8.135 11.524 ( 6.789 -5.761 0.000) 8.904 12.471 ( -24.865 -7.589 0.000) 25.997 12.909 ( 28.206 -32.264 0.000) 42.855 14.575 ( -24.934 -30.184 0.000) 39.151 15.997 ( 11.827 28.264 0.000) 30.638 16.554 ( -5.834 22.709 0.000) 23.447 ======================= Grid point 19 (13/84) ======================= q-point: ( 0.46 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 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( 0.076 18.225 0.000) 18.225 1.161 ( -2.406 17.106 0.000) 17.274 2.404 ( 16.732 2.444 0.000) 16.909 2.457 ( 3.149 0.625 0.000) 3.210 2.571 ( -1.884 -0.343 0.000) 1.915 2.770 ( -11.487 -1.177 0.000) 11.547 3.013 ( 8.800 2.675 0.000) 9.197 3.096 ( 2.100 -1.455 0.000) 2.555 3.159 ( 0.607 2.992 0.000) 3.053 3.244 ( -7.890 7.382 0.000) 10.805 5.488 ( 3.459 0.962 0.000) 3.591 5.488 ( 3.646 -0.318 0.000) 3.660 11.717 ( 12.587 -6.172 0.000) 14.018 12.032 ( -18.838 -6.754 0.000) 20.012 13.482 ( 28.667 -33.266 0.000) 43.914 14.047 ( -27.484 -32.451 0.000) 42.525 16.218 ( 10.267 27.128 0.000) 29.006 16.408 ( -8.527 25.257 0.000) 26.658 ======================= Grid point 28 (14/84) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 14.344 14.344 0.000) 20.286 1.396 ( 16.317 16.317 0.000) 23.076 1.872 ( 13.573 13.573 0.000) 19.195 1.915 ( 8.182 8.182 0.000) 11.571 1.953 ( 5.097 5.097 0.000) 7.208 1.982 ( 8.661 8.661 0.000) 12.249 2.417 ( 0.313 0.313 0.000) 0.443 2.986 ( -5.066 -5.066 0.000) 7.165 3.361 ( 7.920 7.920 0.000) 11.201 4.072 ( 3.984 3.984 0.000) 5.634 4.196 ( 12.474 12.474 0.000) 17.641 5.175 ( -0.279 -0.279 0.000) 0.394 11.191 ( -5.976 -5.976 0.000) 8.451 11.528 ( -0.652 -0.652 0.000) 0.922 13.878 ( -24.593 -24.593 0.000) 34.780 15.350 ( -20.305 -20.305 0.000) 28.716 15.591 ( 24.753 24.753 0.000) 35.006 16.793 ( 10.320 10.320 0.000) 14.594 ======================= Grid point 29 (15/84) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( 18.151 10.643 0.000) 21.041 1.623 ( 4.599 22.159 0.000) 22.631 1.884 ( -2.496 20.203 0.000) 20.356 2.033 ( 11.494 5.205 0.000) 12.617 2.278 ( 18.077 -2.581 0.000) 18.261 2.343 ( 18.326 -2.470 0.000) 18.492 2.437 ( 2.370 1.898 0.000) 3.036 2.885 ( -4.920 -3.646 0.000) 6.123 3.466 ( 2.001 5.105 0.000) 5.483 3.975 ( -7.394 15.224 0.000) 16.925 4.608 ( 21.699 -0.857 0.000) 21.716 5.202 ( 3.311 4.012 0.000) 5.202 11.171 ( 2.375 -16.462 0.000) 16.633 11.572 ( 6.149 -7.954 0.000) 10.053 13.335 ( -28.611 -19.819 0.000) 34.805 14.918 ( -22.880 -27.132 0.000) 35.492 16.028 ( 18.945 28.759 0.000) 34.438 16.959 ( 6.089 14.789 0.000) 15.993 ======================= Grid point 30 (16/84) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.486 ( 11.984 11.301 0.000) 16.472 1.632 ( -1.732 23.491 0.000) 23.555 1.886 ( 5.153 17.957 0.000) 18.682 2.294 ( 10.493 2.045 0.000) 10.690 2.498 ( 8.480 -0.654 0.000) 8.505 2.639 ( 14.259 -1.425 0.000) 14.330 2.649 ( 9.326 -2.114 0.000) 9.563 2.810 ( 0.005 -2.204 0.000) 2.204 3.439 ( -4.380 3.705 0.000) 5.737 3.810 ( -8.919 13.637 0.000) 16.294 5.011 ( 18.016 -1.277 0.000) 18.061 5.305 ( 6.515 5.691 0.000) 8.651 11.237 ( 3.936 -15.136 0.000) 15.639 11.803 ( 16.696 -22.192 0.000) 27.771 12.765 ( -27.551 -16.446 0.000) 32.086 14.430 ( -25.805 -32.575 0.000) 41.558 16.358 ( 14.209 30.234 0.000) 33.406 17.036 ( 1.628 18.996 0.000) 19.066 ======================= Grid point 31 (17/84) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( 0.064 18.893 0.000) 18.893 1.592 ( -1.841 23.356 0.000) 23.428 2.137 ( 17.242 9.306 0.000) 19.593 2.413 ( 3.529 1.733 0.000) 3.931 2.644 ( -4.205 -0.762 0.000) 4.274 2.725 ( 10.536 -0.418 0.000) 10.545 2.870 ( 8.695 -1.554 0.000) 8.832 2.951 ( 8.328 -1.915 0.000) 8.545 3.320 ( -6.064 5.219 0.000) 8.001 3.622 ( -9.761 11.530 0.000) 15.107 5.315 ( 12.032 -0.714 0.000) 12.053 5.438 ( 6.024 4.476 0.000) 7.505 11.343 ( 7.021 -12.689 0.000) 14.502 12.217 ( 23.898 -32.907 0.000) 40.669 12.250 ( -23.455 -14.272 0.000) 27.456 13.887 ( -28.145 -36.518 0.000) 46.105 16.608 ( 10.873 30.043 0.000) 31.950 17.027 ( -2.458 22.824 0.000) 22.956 ======================= Grid point 32 (18/84) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.566 ( -0.615 22.972 0.000) 22.981 1.568 ( -0.706 21.829 0.000) 21.841 2.479 ( 3.376 1.454 0.000) 3.675 2.484 ( 15.055 5.501 0.000) 16.028 2.562 ( -2.636 -0.447 0.000) 2.673 2.757 ( -8.084 0.193 0.000) 8.086 3.028 ( 6.245 -0.726 0.000) 6.287 3.063 ( 2.415 -1.714 0.000) 2.961 3.277 ( 3.264 7.853 0.000) 8.504 3.424 ( -9.595 9.726 0.000) 13.662 5.487 ( 5.046 0.479 0.000) 5.068 5.520 ( 1.593 2.309 0.000) 2.805 11.532 ( 12.120 -12.233 0.000) 17.220 11.833 ( -17.933 -12.898 0.000) 22.089 12.739 ( 27.695 -37.808 0.000) 46.867 13.311 ( -28.979 -38.564 0.000) 48.238 16.800 ( 8.370 28.599 0.000) 29.798 16.943 ( -5.774 26.109 0.000) 26.740 ======================= Grid point 42 (19/84) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.426 ( 15.396 15.396 0.000) 21.773 2.011 ( 13.973 13.973 0.000) 19.761 2.205 ( 7.476 7.476 0.000) 10.572 2.250 ( 8.198 8.198 0.000) 11.594 2.259 ( 6.302 6.302 0.000) 8.912 2.323 ( 8.125 8.125 0.000) 11.491 2.479 ( 2.916 2.916 0.000) 4.124 2.815 ( -3.301 -3.301 0.000) 4.669 3.525 ( 0.625 0.625 0.000) 0.884 4.137 ( -0.727 -0.727 0.000) 1.029 4.720 ( 13.074 13.074 0.000) 18.489 5.306 ( 6.059 6.059 0.000) 8.569 10.920 ( -7.090 -7.090 0.000) 10.026 11.487 ( -1.598 -1.598 0.000) 2.260 12.882 ( -24.519 -24.519 0.000) 34.675 14.356 ( -28.827 -28.827 0.000) 40.767 16.535 ( 21.559 21.559 0.000) 30.490 17.213 ( 10.400 10.400 0.000) 14.707 ======================= Grid point 43 (20/84) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.737 ( 14.461 13.619 0.000) 19.864 2.086 ( -1.759 20.916 0.000) 20.990 2.258 ( 0.891 17.940 0.000) 17.962 2.384 ( 7.171 6.098 0.000) 9.413 2.478 ( 12.557 -0.171 0.000) 12.558 2.604 ( 9.989 -2.195 0.000) 10.227 2.616 ( 11.150 -0.672 0.000) 11.170 2.772 ( 1.210 -1.384 0.000) 1.838 3.496 ( -3.093 1.894 0.000) 3.627 4.021 ( -8.830 5.978 0.000) 10.663 5.039 ( 16.370 4.857 0.000) 17.075 5.433 ( 6.239 6.686 0.000) 9.145 10.888 ( 3.206 -16.372 0.000) 16.683 11.509 ( 4.281 -9.133 0.000) 10.087 12.382 ( -24.698 -21.146 0.000) 32.514 13.764 ( -30.140 -33.467 0.000) 45.038 16.899 ( 15.089 23.287 0.000) 27.748 17.373 ( 5.563 14.377 0.000) 15.416 ======================= Grid point 44 (21/84) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.943 ( 5.271 16.610 0.000) 17.427 2.044 ( -1.964 20.953 0.000) 21.045 2.362 ( 9.913 12.263 0.000) 15.769 2.458 ( 2.389 2.368 0.000) 3.363 2.633 ( -2.489 -0.120 0.000) 2.491 2.735 ( 9.749 1.975 0.000) 9.947 2.838 ( 10.234 -1.376 0.000) 10.326 2.917 ( 8.488 -1.192 0.000) 8.571 3.426 ( -2.924 4.995 0.000) 5.788 3.821 ( -10.735 7.398 0.000) 13.037 5.330 ( 12.197 2.605 0.000) 12.472 5.540 ( 4.077 5.451 0.000) 6.807 11.017 ( 8.982 -18.584 0.000) 20.641 11.680 ( 13.225 -20.201 0.000) 24.145 11.914 ( -21.561 -18.708 0.000) 28.546 13.153 ( -30.460 -36.036 0.000) 47.185 17.151 ( 10.309 23.668 0.000) 25.816 17.438 ( 0.982 17.869 0.000) 17.896 ======================= Grid point 45 (22/84) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.993 ( 1.039 19.795 0.000) 19.823 2.013 ( -1.204 20.787 0.000) 20.821 2.506 ( 2.478 0.958 0.000) 2.657 2.546 ( 0.760 -0.410 0.000) 0.864 2.628 ( 8.085 7.914 0.000) 11.313 2.788 ( -4.152 2.958 0.000) 5.098 3.010 ( 5.405 -0.502 0.000) 5.428 3.034 ( 2.688 -0.960 0.000) 2.854 3.436 ( 4.973 7.377 0.000) 8.897 3.604 ( -10.451 7.595 0.000) 12.919 5.516 ( 6.232 2.547 0.000) 6.732 5.581 ( -0.350 3.703 0.000) 3.720 11.233 ( 12.556 -17.150 0.000) 21.255 11.527 ( -16.923 -17.169 0.000) 24.107 12.042 ( 22.492 -30.625 0.000) 37.997 12.558 ( -28.336 -35.644 0.000) 45.535 17.320 ( 6.590 22.751 0.000) 23.686 17.417 ( -3.029 20.734 0.000) 20.954 ======================= Grid point 56 (23/84) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.015 ( 13.418 13.418 0.000) 18.975 2.419 ( 2.303 2.303 0.000) 3.256 2.421 ( 6.849 6.849 0.000) 9.686 2.553 ( 6.761 6.761 0.000) 9.561 2.574 ( 2.411 2.411 0.000) 3.409 2.611 ( 11.835 11.835 0.000) 16.738 2.639 ( 4.468 4.468 0.000) 6.319 2.779 ( 3.478 3.478 0.000) 4.919 3.515 ( 0.060 0.060 0.000) 0.084 4.034 ( -4.019 -4.019 0.000) 5.684 5.205 ( 10.748 10.748 0.000) 15.200 5.559 ( 5.586 5.586 0.000) 7.900 10.666 ( -5.073 -5.073 0.000) 7.175 11.383 ( -3.694 -3.694 0.000) 5.224 11.943 ( -21.927 -21.927 0.000) 31.010 13.097 ( -32.858 -32.858 0.000) 46.469 17.292 ( 16.039 16.039 0.000) 22.682 17.608 ( 9.056 9.056 0.000) 12.807 ======================= Grid point 57 (24/84) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.240 ( 8.170 12.809 0.000) 15.193 2.396 ( -1.147 11.985 0.000) 12.040 2.504 ( 1.184 3.843 0.000) 4.021 2.555 ( -0.181 4.406 0.000) 4.410 2.673 ( 4.046 5.471 0.000) 6.805 2.779 ( 6.853 0.401 0.000) 6.865 2.866 ( 11.859 6.265 0.000) 13.412 2.923 ( 8.255 2.589 0.000) 8.651 3.512 ( 0.265 3.496 0.000) 3.506 3.899 ( -8.603 0.416 0.000) 8.613 5.423 ( 10.112 6.352 0.000) 11.941 5.645 ( 2.785 4.754 0.000) 5.509 10.683 ( 6.335 -12.750 0.000) 14.237 11.369 ( 2.754 -11.880 0.000) 12.195 11.525 ( -19.356 -19.342 0.000) 27.363 12.457 ( -30.482 -33.100 0.000) 44.998 17.552 ( 10.145 16.356 0.000) 19.247 17.738 ( 3.895 11.976 0.000) 12.594 ======================= Grid point 58 (25/84) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.339 ( 2.535 14.034 0.000) 14.261 2.373 ( -1.226 13.948 0.000) 14.001 2.523 ( 0.951 1.773 0.000) 2.012 2.543 ( -0.968 0.706 0.000) 1.198 2.782 ( 5.834 6.326 0.000) 8.606 2.852 ( -0.123 2.303 0.000) 2.306 3.038 ( 4.464 4.067 0.000) 6.039 3.045 ( 3.295 2.800 0.000) 4.324 3.560 ( 5.235 4.823 0.000) 7.118 3.714 ( -9.245 3.256 0.000) 9.801 5.588 ( 6.066 4.435 0.000) 7.515 5.662 ( -1.308 4.151 0.000) 4.352 10.886 ( 12.846 -16.032 0.000) 20.544 11.174 ( -15.793 -17.172 0.000) 23.331 11.521 ( 13.093 -21.668 0.000) 25.317 11.900 ( -24.196 -29.789 0.000) 38.377 17.706 ( 5.326 15.757 0.000) 16.633 17.768 ( -0.839 14.252 0.000) 14.277 ======================= Grid point 70 (26/84) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.433 ( 5.696 5.696 0.000) 8.056 2.474 ( 0.620 0.620 0.000) 0.877 2.598 ( 1.966 1.966 0.000) 2.780 2.641 ( 4.204 4.204 0.000) 5.946 2.780 ( 4.438 4.438 0.000) 6.276 2.804 ( 3.502 3.502 0.000) 4.953 3.032 ( 8.590 8.590 0.000) 12.148 3.032 ( 7.073 7.073 0.000) 10.002 3.569 ( 2.430 2.430 0.000) 3.437 3.852 ( -4.564 -4.564 0.000) 6.454 5.563 ( 6.933 6.933 0.000) 9.805 5.720 ( 2.445 2.445 0.000) 3.458 10.547 ( -0.627 -0.627 0.000) 0.887 11.164 ( -16.277 -16.277 0.000) 23.020 11.189 ( -5.816 -5.816 0.000) 8.224 11.839 ( -27.974 -27.974 0.000) 39.561 17.813 ( 9.904 9.904 0.000) 14.006 17.920 ( 6.223 6.223 0.000) 8.801 ======================= Grid point 71 (27/84) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.482 ( 0.320 0.458 0.000) 0.559 2.483 ( 0.474 1.129 0.000) 1.225 2.639 ( 1.617 7.665 0.000) 7.834 2.661 ( -0.608 8.196 0.000) 8.218 2.861 ( 3.099 2.306 0.000) 3.862 2.876 ( 1.957 0.911 0.000) 2.158 3.151 ( 3.873 6.721 0.000) 7.757 3.161 ( 3.286 6.962 0.000) 7.698 3.629 ( 4.149 2.244 0.000) 4.717 3.738 ( -6.201 -0.606 0.000) 6.231 5.681 ( 4.520 4.427 0.000) 6.327 5.736 ( -0.933 2.979 0.000) 3.122 10.644 ( 9.335 -7.259 0.000) 11.825 10.874 ( -12.907 -11.985 0.000) 17.613 11.158 ( 3.608 -14.551 0.000) 14.992 11.370 ( -17.731 -22.841 0.000) 28.915 17.955 ( 4.343 9.231 0.000) 10.201 17.990 ( 0.858 8.003 0.000) 8.049 ======================= Grid point 84 (28/84) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.484 ( 0.056 0.056 0.000) 0.079 2.486 ( -0.148 -0.148 0.000) 0.209 2.743 ( 2.523 2.523 0.000) 3.568 2.755 ( 1.435 1.435 0.000) 2.030 2.902 ( 1.549 1.549 0.000) 2.190 2.904 ( 1.336 1.336 0.000) 1.889 3.264 ( 3.650 3.650 0.000) 5.162 3.271 ( 3.113 3.113 0.000) 4.402 3.663 ( 1.577 1.577 0.000) 2.230 3.704 ( -2.343 -2.343 0.000) 3.314 5.752 ( 2.427 2.427 0.000) 3.433 5.772 ( 0.463 0.463 0.000) 0.655 10.602 ( 2.553 2.553 0.000) 3.611 10.698 ( -6.228 -6.228 0.000) 8.808 10.954 ( -4.896 -4.896 0.000) 6.924 11.013 ( -11.385 -11.385 0.000) 16.101 18.080 ( 3.360 3.360 0.000) 4.752 18.092 ( 2.224 2.224 0.000) 3.145 ======================= Grid point 169 (29/84) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.199 ( 0.000 0.000 8.194) 8.194 0.199 ( 0.000 0.000 8.194) 8.194 0.304 ( 0.000 0.000 12.416) 12.416 1.465 ( 0.000 0.000 -3.159) 3.159 1.465 ( 0.000 0.000 -3.159) 3.159 1.782 ( 0.000 0.000 1.836) 1.836 1.782 ( 0.000 0.000 1.836) 1.836 2.719 ( 0.000 0.000 -3.075) 3.075 3.609 ( 0.000 0.000 -0.080) 0.080 3.609 ( 0.000 0.000 -0.080) 0.080 3.653 ( 0.000 0.000 1.082) 1.082 5.376 ( 0.000 -0.000 0.171) 0.171 11.435 ( -0.000 0.000 0.196) 0.196 11.435 ( 0.000 0.000 0.196) 0.196 11.562 ( -0.000 -0.000 -0.019) 0.019 16.171 ( 0.000 0.000 0.001) 0.001 16.171 ( -0.000 0.000 0.001) 0.001 16.804 ( -0.000 -0.000 0.018) 0.018 ======================= Grid point 170 (30/84) ======================= q-point: ( 0.08 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.344 ( 7.245 0.000 8.025) 10.812 0.526 ( 20.520 0.000 3.593) 20.832 0.859 ( 38.935 0.000 1.734) 38.974 1.444 ( -2.149 0.000 -3.085) 3.760 1.656 ( 15.383 0.000 -1.166) 15.427 1.805 ( 2.591 0.000 1.559) 3.024 2.209 ( 16.862 0.000 -14.101) 21.981 2.735 ( 4.720 0.000 -5.376) 7.154 3.386 ( -9.815 0.000 2.955) 10.250 3.597 ( -1.146 0.000 -0.068) 1.148 3.916 ( 16.936 0.000 4.314) 17.477 5.315 ( -4.857 0.000 -0.391) 4.873 11.527 ( 9.068 0.000 0.169) 9.070 11.547 ( -1.431 0.000 0.024) 1.431 12.931 ( 82.781 0.000 -48.115) 95.748 15.794 ( -46.688 0.000 15.083) 49.064 16.120 ( -5.126 0.000 0.000) 5.126 16.393 ( -6.170 0.000 8.937) 10.860 ======================= Grid point 171 (31/84) ======================= q-point: ( 0.15 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 18.086 0.000 1.951) 18.191 0.868 ( 12.285 0.000 2.892) 12.620 1.381 ( -4.074 0.000 -2.800) 4.944 1.596 ( 33.517 0.000 0.203) 33.518 1.911 ( 8.584 0.000 0.804) 8.621 2.021 ( 19.703 0.000 0.215) 19.704 2.354 ( 2.294 0.000 -3.868) 4.497 2.927 ( 11.586 0.000 -9.202) 14.796 3.219 ( -7.080 0.000 2.263) 7.433 3.562 ( -2.311 0.000 -0.036) 2.311 4.312 ( 21.566 0.000 5.140) 22.170 5.206 ( -5.382 0.000 -0.371) 5.395 11.511 ( -1.931 0.000 0.102) 1.934 11.792 ( 17.164 0.000 0.100) 17.165 14.077 ( 30.951 0.000 -19.224) 36.435 14.889 ( -33.552 0.000 7.573) 34.396 15.966 ( -10.155 0.000 -0.001) 10.155 16.397 ( 1.967 0.000 1.937) 2.761 ======================= Grid point 172 (32/84) ======================= q-point: ( 0.23 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 2.358 0.000 2.538) 3.464 1.022 ( 22.178 0.000 -0.250) 22.179 1.284 ( -5.495 0.000 -2.262) 5.942 2.148 ( 14.339 0.000 0.203) 14.340 2.150 ( 19.082 0.000 -1.686) 19.157 2.401 ( 15.401 0.000 0.337) 15.405 2.429 ( 10.206 0.000 0.603) 10.224 3.012 ( -5.725 0.000 0.539) 5.750 3.200 ( 6.512 0.000 -6.146) 8.954 3.504 ( -3.534 0.000 0.001) 3.534 4.744 ( 20.754 0.000 4.683) 21.276 5.131 ( -1.203 0.000 -0.104) 1.208 11.480 ( -0.832 0.000 0.105) 0.839 12.203 ( 23.468 0.000 0.016) 23.468 13.832 ( -35.125 0.000 6.053) 35.643 14.956 ( 21.845 0.000 -9.715) 23.908 15.714 ( -14.986 0.000 -0.009) 14.986 16.419 ( -0.262 0.000 0.216) 0.340 ======================= Grid point 173 (33/84) ======================= q-point: ( 0.31 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( -1.969 0.000 1.808) 2.673 1.166 ( -6.020 0.000 -1.604) 6.230 1.482 ( 23.310 0.000 -0.887) 23.327 2.328 ( 3.606 0.000 -1.447) 3.886 2.449 ( 14.969 0.000 0.026) 14.969 2.685 ( 13.272 0.000 0.689) 13.290 2.722 ( 11.665 0.000 1.467) 11.757 2.882 ( -4.181 0.000 0.159) 4.184 3.273 ( -0.778 0.000 -4.278) 4.348 3.420 ( -4.889 0.000 0.029) 4.889 5.117 ( 15.550 0.000 3.391) 15.915 5.183 ( 6.696 0.000 -0.048) 6.697 11.490 ( 2.137 0.000 -0.040) 2.138 12.718 ( 27.485 0.000 -0.054) 27.485 13.140 ( -32.375 0.000 2.264) 32.454 15.348 ( 16.809 0.000 -3.764) 17.226 15.367 ( -19.489 0.000 -0.027) 19.489 16.378 ( -3.846 0.000 -0.207) 3.851 ======================= Grid point 174 (34/84) ======================= q-point: ( 0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( -2.106 0.000 1.016) 2.339 1.051 ( -5.246 0.000 -0.965) 5.334 1.945 ( 22.631 0.000 -1.008) 22.654 2.390 ( 3.080 0.000 -0.429) 3.110 2.684 ( -6.190 0.000 1.324) 6.330 2.732 ( 13.032 0.000 0.001) 13.032 2.900 ( 3.622 0.000 -0.266) 3.631 2.990 ( 8.386 0.000 -0.866) 8.430 3.185 ( -5.728 0.000 -1.223) 5.857 3.306 ( -6.467 0.000 0.039) 6.467 5.332 ( 8.850 0.000 -0.392) 8.858 5.391 ( 9.562 0.000 2.384) 9.855 11.578 ( 6.833 0.000 -0.300) 6.839 12.552 ( -26.142 0.000 0.304) 26.144 13.290 ( 29.145 0.000 -0.093) 29.145 14.935 ( -23.479 0.000 -0.052) 23.479 15.643 ( 13.059 0.000 -1.314) 13.125 16.266 ( -7.234 0.000 -0.204) 7.237 ======================= Grid point 175 (35/84) ======================= q-point: ( 0.46 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( 0.102 0.000 0.293) 0.310 0.966 ( -3.053 0.000 -0.353) 3.073 2.369 ( 18.017 0.000 -0.808) 18.035 2.459 ( 3.752 0.000 0.370) 3.770 2.575 ( -3.264 0.000 0.132) 3.266 2.768 ( -14.338 0.000 -1.626) 14.430 2.969 ( 10.598 0.000 0.013) 10.598 3.115 ( 3.805 0.000 -0.120) 3.806 3.146 ( 0.176 0.000 0.444) 0.478 3.158 ( -8.359 0.000 0.031) 8.359 5.478 ( 4.954 0.000 0.084) 4.955 5.509 ( 2.100 0.000 1.190) 2.413 11.773 ( 12.787 0.000 -0.515) 12.797 12.095 ( -19.405 0.000 -0.428) 19.409 13.873 ( 28.728 0.000 -0.099) 28.728 14.431 ( -26.685 0.000 -0.080) 26.685 15.885 ( 11.220 0.000 -0.425) 11.228 16.095 ( -9.656 0.000 -0.182) 9.658 ======================= Grid point 183 (36/84) ======================= q-point: ( 0.08 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.383 ( 6.344 6.344 5.015) 10.278 0.738 ( 16.796 16.796 1.898) 23.828 1.131 ( 23.397 23.397 1.105) 33.107 1.578 ( 5.270 5.270 -3.572) 8.264 1.665 ( 7.664 7.664 0.275) 10.842 1.832 ( 2.595 2.595 1.916) 4.139 2.325 ( 5.733 5.733 -9.105) 12.192 2.805 ( 8.032 8.032 -8.622) 14.261 3.268 ( -6.963 -6.963 2.062) 10.060 3.777 ( 8.040 8.040 0.273) 11.373 3.932 ( 6.748 6.748 5.504) 11.017 5.275 ( -3.596 -3.596 -0.468) 5.107 11.384 ( -2.694 -2.694 0.750) 3.883 11.543 ( -0.779 -0.779 -0.519) 1.218 13.684 ( 49.329 49.329 -37.583) 79.242 15.423 ( -32.286 -32.286 16.515) 48.554 15.964 ( -10.303 -10.303 -0.049) 14.571 16.465 ( 5.505 5.505 3.970) 8.739 ======================= Grid point 184 (37/84) ======================= q-point: ( 0.15 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( 17.018 3.757 0.649) 17.440 1.066 ( 13.247 16.215 1.809) 21.016 1.552 ( -3.224 15.012 -2.429) 15.545 1.625 ( 22.793 5.853 -0.430) 23.536 1.945 ( 12.398 1.625 1.420) 12.584 2.008 ( 18.857 -1.143 0.535) 18.899 2.376 ( 0.837 1.471 -2.787) 3.261 3.006 ( 7.967 5.790 -7.177) 12.186 3.156 ( -2.325 -2.343 -0.542) 3.344 3.770 ( -3.897 17.398 1.357) 17.881 4.273 ( 21.487 -3.734 4.552) 22.280 5.193 ( -3.983 -1.158 -0.233) 4.155 11.432 ( 2.344 -11.638 1.174) 11.930 11.578 ( 8.216 -8.673 -1.068) 11.995 14.284 ( -6.692 2.187 0.397) 7.052 14.936 ( 2.940 14.369 -8.510) 16.957 15.733 ( -13.209 -17.656 -0.014) 22.050 16.574 ( 4.717 12.199 1.208) 13.135 ======================= Grid point 185 (38/84) ======================= q-point: ( 0.23 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( 19.264 1.961 -1.136) 19.397 1.220 ( 2.801 18.204 2.213) 18.550 1.484 ( -2.781 16.598 -1.784) 16.924 2.011 ( 17.026 -4.117 -1.074) 17.550 2.285 ( 17.163 4.065 -0.284) 17.640 2.382 ( 14.390 -1.700 0.236) 14.492 2.420 ( 8.529 -0.547 0.449) 8.558 2.972 ( -6.132 -3.388 1.145) 7.099 3.263 ( 6.670 6.223 -6.320) 11.098 3.673 ( -5.577 14.733 0.890) 15.778 4.709 ( 21.049 -3.316 4.065) 21.693 5.146 ( 0.100 1.589 -0.084) 1.594 11.430 ( -0.651 -5.864 0.479) 5.919 11.890 ( 20.580 -23.556 -0.470) 31.283 13.716 ( -34.663 -11.661 5.581) 36.996 15.320 ( 21.409 29.947 -8.318) 37.741 15.428 ( -17.037 -22.434 -0.121) 28.170 16.640 ( 1.637 16.388 0.199) 16.471 ======================= Grid point 186 (39/84) ======================= q-point: ( 0.31 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( -1.126 16.614 0.604) 16.663 1.278 ( 0.346 10.504 -0.455) 10.519 1.578 ( 16.585 10.026 -1.089) 19.410 2.290 ( 8.669 -2.098 -0.944) 8.969 2.477 ( 10.250 1.446 -0.695) 10.374 2.669 ( 13.417 -1.504 0.623) 13.515 2.710 ( 11.760 -1.143 1.496) 11.910 2.856 ( -3.247 -2.156 0.087) 3.899 3.317 ( -1.727 4.042 -3.596) 5.679 3.549 ( -6.704 11.648 0.386) 13.445 5.091 ( 16.531 -2.465 3.138) 17.006 5.213 ( 6.393 3.025 -0.238) 7.076 11.439 ( 1.954 -5.406 0.116) 5.749 12.361 ( 25.804 -29.354 -0.248) 39.084 13.047 ( -31.338 -9.236 1.966) 32.730 15.039 ( -21.372 -26.957 -0.123) 34.401 15.698 ( 16.143 29.355 -3.243) 33.657 16.634 ( -2.208 19.821 -0.067) 19.944 ======================= Grid point 187 (40/84) ======================= q-point: ( 0.38 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( -1.907 18.042 0.563) 18.151 1.222 ( -3.713 15.456 -0.479) 15.903 1.987 ( 21.444 4.265 -1.072) 21.890 2.392 ( 3.590 0.360 -0.263) 3.617 2.673 ( -4.767 -0.894 1.113) 4.976 2.729 ( 10.880 -0.389 -0.302) 10.891 2.896 ( 5.769 -0.581 0.022) 5.799 2.977 ( 8.464 -1.249 -0.701) 8.584 3.219 ( -6.157 3.379 -1.041) 7.100 3.405 ( -7.704 9.033 0.068) 11.872 5.349 ( 9.190 0.946 0.422) 9.248 5.381 ( 9.076 -0.055 1.355) 9.177 11.522 ( 6.592 -5.659 -0.215) 8.690 12.474 ( -25.519 -7.662 0.239) 26.645 12.907 ( 28.242 -32.288 -0.138) 42.898 14.573 ( -24.923 -30.223 -0.117) 39.174 15.983 ( 12.595 28.387 -1.183) 31.078 16.553 ( -5.831 22.814 -0.085) 23.547 ======================= Grid point 188 (41/84) ======================= q-point: ( 0.46 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( -0.129 18.124 0.196) 18.125 1.159 ( -2.214 17.321 -0.144) 17.462 2.391 ( 17.015 2.303 -0.829) 17.190 2.466 ( 4.189 0.840 0.467) 4.298 2.572 ( -3.301 -0.267 0.201) 3.318 2.752 ( -11.507 -1.048 -1.491) 11.651 3.013 ( 8.901 2.757 0.006) 9.318 3.094 ( 2.573 -1.392 -0.063) 2.926 3.163 ( 0.380 2.730 0.304) 2.773 3.244 ( -7.909 7.329 -0.069) 10.783 5.486 ( 4.231 0.832 0.163) 4.315 5.504 ( 2.680 -0.316 1.005) 2.879 11.712 ( 12.504 -6.099 -0.453) 13.919 12.027 ( -19.018 -6.716 -0.397) 20.173 13.481 ( 28.678 -33.252 -0.097) 43.910 14.046 ( -27.474 -32.454 -0.097) 42.521 16.213 ( 10.554 27.155 -0.394) 29.137 16.406 ( -8.602 25.307 -0.127) 26.729 ======================= Grid point 197 (42/84) ======================= q-point: ( 0.15 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( 13.597 13.597 -1.082) 19.259 1.405 ( 16.194 16.194 0.744) 22.914 1.849 ( 7.762 7.762 -3.687) 11.579 1.854 ( 12.932 12.932 -1.161) 18.325 1.998 ( 5.618 5.618 1.951) 8.181 2.018 ( 9.230 9.230 2.583) 13.306 2.397 ( 0.781 0.781 -1.601) 1.945 2.997 ( -4.411 -4.411 0.978) 6.315 3.265 ( 9.172 9.172 -7.102) 14.789 4.144 ( 3.239 3.239 5.080) 6.841 4.204 ( 12.494 12.494 0.647) 17.681 5.174 ( -0.230 -0.230 -0.058) 0.330 11.209 ( -5.948 -5.948 1.400) 8.527 11.514 ( -0.664 -0.664 -1.086) 1.436 13.967 ( -26.289 -26.289 7.463) 37.920 15.348 ( -20.326 -20.326 -0.135) 28.745 15.452 ( 28.612 28.612 -11.310) 42.015 16.801 ( 9.922 9.922 0.502) 14.041 ======================= Grid point 198 (43/84) ======================= q-point: ( 0.23 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 17.959 10.408 -1.754) 20.831 1.640 ( 5.046 21.693 1.426) 22.318 1.863 ( -1.666 19.787 -1.725) 19.932 2.023 ( 11.256 5.764 -0.812) 12.673 2.293 ( 18.274 -2.184 1.035) 18.434 2.344 ( 15.799 -1.908 0.301) 15.917 2.428 ( 4.116 1.244 -0.807) 4.375 2.899 ( -5.042 -3.648 1.194) 6.337 3.405 ( 3.860 6.539 -4.591) 8.874 4.008 ( -8.578 16.181 2.309) 18.459 4.636 ( 21.760 -2.502 2.216) 22.015 5.201 ( 3.223 3.976 -0.107) 5.119 11.187 ( 2.093 -16.439 1.260) 16.620 11.559 ( 6.336 -7.845 -1.035) 10.137 13.380 ( -30.579 -21.104 3.689) 37.337 14.916 ( -22.890 -27.144 -0.155) 35.508 15.960 ( 21.685 30.532 -5.465) 37.846 16.962 ( 5.967 14.778 0.183) 15.938 ======================= Grid point 199 (44/84) ======================= q-point: ( 0.31 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.463 ( 12.088 11.591 -1.708) 16.834 1.653 ( -1.648 22.980 1.585) 23.093 1.872 ( 5.166 18.005 -1.156) 18.767 2.287 ( 10.964 2.327 -0.525) 11.220 2.487 ( 8.022 -0.357 -0.872) 8.077 2.630 ( 13.429 -2.266 0.256) 13.622 2.680 ( 12.080 -1.795 1.414) 12.294 2.810 ( -2.010 -2.184 0.071) 2.969 3.410 ( -3.067 4.602 -2.200) 5.952 3.823 ( -9.667 13.983 0.998) 17.029 5.036 ( 17.693 -2.220 1.968) 17.940 5.302 ( 6.495 5.742 -0.234) 8.672 11.245 ( 3.485 -14.889 0.579) 15.302 11.796 ( 17.027 -22.296 -0.526) 28.059 12.780 ( -28.591 -16.915 1.257) 33.244 14.427 ( -25.798 -32.569 -0.162) 41.549 16.329 ( 15.469 30.784 -2.354) 34.533 17.038 ( 1.605 19.090 0.105) 19.158 ======================= Grid point 200 (45/84) ======================= q-point: ( 0.38 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.565 ( 0.501 19.838 -0.861) 19.863 1.611 ( -2.161 22.429 1.016) 22.556 2.122 ( 17.219 9.267 -1.170) 19.590 2.414 ( 3.842 1.863 0.004) 4.270 2.655 ( -3.221 -0.722 0.978) 3.443 2.718 ( 8.968 -0.464 -0.602) 9.000 2.873 ( 8.440 -1.566 0.232) 8.587 2.945 ( 8.664 -1.813 -0.513) 8.866 3.312 ( -5.261 5.499 -0.601) 7.634 3.624 ( -10.129 11.614 0.187) 15.412 5.332 ( 11.605 -1.176 1.367) 11.744 5.437 ( 6.166 4.521 -0.147) 7.648 11.343 ( 6.745 -12.557 -0.005) 14.254 12.215 ( 23.759 -32.753 -0.156) 40.464 12.251 ( -23.618 -14.482 0.116) 27.705 13.885 ( -28.109 -36.496 -0.127) 46.066 16.596 ( 11.430 30.176 -0.976) 32.283 17.028 ( -2.497 22.908 0.070) 23.044 ======================= Grid point 201 (46/84) ======================= q-point: ( 0.46 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( -0.008 22.305 -0.138) 22.306 1.575 ( -1.298 22.602 0.375) 22.642 2.460 ( 11.772 3.899 -0.779) 12.426 2.498 ( 8.102 2.721 0.275) 8.551 2.567 ( -4.122 -0.009 0.570) 4.162 2.743 ( -8.033 0.445 -1.199) 8.135 3.029 ( 6.217 -0.746 0.110) 6.262 3.062 ( 2.655 -1.731 -0.076) 3.170 3.277 ( 3.179 7.735 -0.012) 8.363 3.422 ( -9.651 9.704 -0.130) 13.687 5.496 ( 4.683 0.334 0.709) 4.748 5.522 ( 1.848 2.258 0.191) 2.924 11.529 ( 12.017 -12.136 -0.307) 17.082 11.830 ( -18.043 -12.830 -0.311) 22.142 12.738 ( 27.710 -37.744 -0.036) 46.824 13.310 ( -28.941 -38.518 -0.063) 48.179 16.796 ( 8.634 28.628 -0.349) 29.904 16.942 ( -5.895 26.151 -0.051) 26.807 ======================= Grid point 211 (47/84) ======================= q-point: ( 0.23 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( 15.444 15.444 -1.901) 21.923 2.021 ( 14.122 14.122 0.843) 19.990 2.176 ( 8.557 8.557 -1.968) 12.260 2.251 ( 7.465 7.465 -0.537) 10.570 2.264 ( 7.246 7.246 0.699) 10.271 2.346 ( 6.471 6.471 1.798) 9.327 2.466 ( 3.463 3.463 -1.144) 5.029 2.827 ( -3.482 -3.482 1.035) 5.032 3.492 ( 1.862 1.862 -2.503) 3.633 4.175 ( -1.554 -1.554 2.925) 3.659 4.725 ( 12.918 12.918 0.380) 18.273 5.304 ( 6.067 6.067 -0.145) 8.581 10.933 ( -7.315 -7.315 1.035) 10.397 11.478 ( -1.382 -1.382 -0.716) 2.081 12.904 ( -25.492 -25.492 1.772) 36.094 14.354 ( -28.816 -28.816 -0.151) 40.752 16.497 ( 22.765 22.765 -3.017) 32.335 17.216 ( 10.417 10.417 0.208) 14.733 ======================= Grid point 212 (48/84) ======================= q-point: ( 0.31 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( 14.776 13.724 -1.598) 20.230 2.102 ( -1.791 20.821 1.320) 20.939 2.243 ( 1.235 17.743 -1.196) 17.826 2.385 ( 7.422 6.732 0.017) 10.020 2.476 ( 10.852 0.177 -0.219) 10.856 2.584 ( 12.616 -2.161 -0.472) 12.808 2.647 ( 11.216 -1.151 1.350) 11.356 2.772 ( -0.421 -1.491 0.011) 1.550 3.483 ( -2.373 2.497 -1.031) 3.596 4.039 ( -9.761 5.944 1.370) 11.510 5.045 ( 16.440 4.143 0.527) 16.962 5.432 ( 6.317 6.815 -0.071) 9.292 10.895 ( 2.886 -16.537 0.588) 16.798 11.505 ( 4.523 -8.888 -0.349) 9.979 12.389 ( -25.207 -21.476 0.590) 33.121 13.762 ( -30.117 -33.436 -0.126) 45.000 16.880 ( 15.745 23.717 -1.556) 28.510 17.376 ( 5.557 14.431 0.228) 15.466 ======================= Grid point 213 (49/84) ======================= q-point: ( 0.38 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.932 ( 5.830 16.660 -0.808) 17.670 2.057 ( -2.244 20.864 0.945) 21.006 2.347 ( 9.739 12.425 -1.088) 15.824 2.459 ( 2.543 2.229 -0.015) 3.382 2.648 ( -2.149 0.074 1.264) 2.494 2.729 ( 9.063 2.130 -0.528) 9.325 2.839 ( 10.175 -1.509 0.120) 10.287 2.912 ( 8.750 -1.099 -0.396) 8.828 3.423 ( -2.618 5.161 -0.255) 5.793 3.824 ( -11.208 7.405 0.283) 13.436 5.337 ( 12.133 2.117 0.515) 12.327 5.541 ( 4.168 5.596 0.068) 6.978 11.018 ( 8.718 -18.617 0.091) 20.557 11.680 ( 13.390 -20.023 0.003) 24.088 11.914 ( -21.777 -18.717 0.031) 28.715 13.152 ( -30.407 -35.992 -0.066) 47.117 17.142 ( 10.674 23.795 -0.766) 26.091 17.440 ( 0.913 17.910 0.172) 17.934 ======================= Grid point 214 (50/84) ======================= q-point: ( 0.46 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.991 ( 1.430 19.862 -0.081) 19.914 2.018 ( -1.545 20.758 0.442) 20.820 2.506 ( 2.910 1.084 0.106) 3.107 2.544 ( 2.335 0.221 -0.285) 2.363 2.631 ( 6.014 7.181 0.288) 9.371 2.780 ( -4.079 3.273 -0.676) 5.274 3.010 ( 5.343 -0.579 0.017) 5.374 3.032 ( 2.813 -0.986 -0.125) 2.983 3.435 ( 4.908 7.371 -0.097) 8.856 3.602 ( -10.539 7.601 -0.143) 12.995 5.521 ( 6.134 2.341 0.374) 6.577 5.584 ( -0.257 3.729 0.215) 3.744 11.231 ( 12.482 -17.097 -0.182) 21.169 11.525 ( -16.987 -17.075 -0.183) 24.086 12.043 ( 22.483 -30.493 0.123) 37.886 12.559 ( -28.263 -35.569 0.040) 45.431 17.316 ( 6.821 22.782 -0.300) 23.783 17.417 ( -3.176 20.754 0.000) 20.996 ======================= Grid point 225 (51/84) ======================= q-point: ( 0.31 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.998 ( 13.627 13.627 -1.355) 19.320 2.428 ( 2.009 2.009 0.631) 2.911 2.434 ( 6.956 6.956 1.153) 9.904 2.543 ( 6.696 6.696 -0.919) 9.514 2.558 ( 4.107 4.107 -0.929) 5.882 2.611 ( 11.911 11.911 0.049) 16.845 2.659 ( 3.011 3.011 1.336) 4.462 2.775 ( 3.447 3.447 -0.331) 4.886 3.510 ( 0.357 0.357 -0.352) 0.615 4.045 ( -4.510 -4.510 0.904) 6.442 5.204 ( 10.653 10.653 -0.080) 15.065 5.561 ( 5.705 5.705 0.142) 8.069 10.669 ( -5.281 -5.281 0.268) 7.474 11.384 ( -3.474 -3.474 0.042) 4.913 11.946 ( -22.064 -22.064 0.223) 31.203 13.096 ( -32.827 -32.827 -0.077) 46.425 17.279 ( 16.335 16.335 -0.980) 23.122 17.612 ( 9.046 9.046 0.267) 12.796 ======================= Grid point 226 (52/84) ======================= q-point: ( 0.38 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.229 ( 8.555 12.719 -0.874) 15.354 2.408 ( -1.348 11.568 0.884) 11.680 2.503 ( 1.015 4.356 -0.057) 4.473 2.560 ( 0.551 6.398 0.275) 6.428 2.675 ( 3.381 3.684 0.263) 5.007 2.773 ( 6.900 0.119 -0.477) 6.917 2.867 ( 11.800 6.336 0.039) 13.394 2.921 ( 8.291 2.799 -0.138) 8.751 3.511 ( 0.355 3.588 -0.062) 3.606 3.901 ( -8.942 0.303 0.196) 8.949 5.423 ( 10.196 6.161 -0.047) 11.913 5.649 ( 2.817 4.840 0.267) 5.607 10.683 ( 6.201 -12.822 -0.020) 14.243 11.373 ( 2.860 -11.704 0.314) 12.052 11.526 ( -19.404 -19.263 0.092) 27.342 12.457 ( -30.421 -33.077 -0.010) 44.939 17.545 ( 10.367 16.473 -0.572) 19.472 17.740 ( 3.814 11.962 0.194) 12.557 ======================= Grid point 227 (53/84) ======================= q-point: ( 0.46 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.337 ( 2.958 13.733 -0.211) 14.049 2.378 ( -1.600 13.773 0.377) 13.871 2.525 ( 1.253 1.973 0.179) 2.344 2.551 ( -1.189 1.335 0.610) 1.889 2.777 ( 5.788 6.082 -0.384) 8.405 2.847 ( -0.144 2.296 -0.375) 2.330 3.037 ( 4.419 4.067 -0.068) 6.006 3.043 ( 3.316 2.838 -0.109) 4.366 3.559 ( 5.177 4.884 -0.051) 7.117 3.713 ( -9.291 3.298 -0.104) 9.860 5.590 ( 6.167 4.323 0.111) 7.532 5.665 ( -1.365 4.153 0.244) 4.378 10.884 ( 12.874 -15.978 -0.110) 20.520 11.174 ( -15.869 -17.035 -0.000) 23.281 11.525 ( 13.015 -21.553 0.340) 25.180 11.902 ( -24.067 -29.747 0.144) 38.263 17.703 ( 5.509 15.789 -0.250) 16.724 17.768 ( -0.981 14.247 0.013) 14.281 ======================= Grid point 239 (54/84) ======================= q-point: ( 0.38 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.421 ( 5.886 5.886 -0.838) 8.367 2.475 ( 0.586 0.586 0.041) 0.829 2.620 ( 1.924 1.924 1.800) 3.262 2.655 ( 4.141 4.141 1.230) 5.984 2.769 ( 4.476 4.476 -1.001) 6.408 2.790 ( 3.568 3.568 -1.156) 5.177 3.032 ( 7.026 7.026 -0.020) 9.937 3.033 ( 8.531 8.531 0.065) 12.064 3.569 ( 2.484 2.484 0.053) 3.514 3.852 ( -4.638 -4.638 0.025) 6.560 5.561 ( 6.979 6.979 -0.142) 9.871 5.724 ( 2.427 2.427 0.324) 3.447 10.546 ( -0.621 -0.621 -0.082) 0.882 11.167 ( -16.195 -16.195 0.241) 22.904 11.196 ( -5.768 -5.768 0.504) 8.172 11.840 ( -27.947 -27.947 0.020) 39.523 17.809 ( 10.021 10.021 -0.386) 14.177 17.921 ( 6.155 6.155 0.127) 8.706 ======================= Grid point 240 (55/84) ======================= q-point: ( 0.46 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.478 ( 0.849 1.317 -0.221) 1.583 2.483 ( 0.212 0.617 -0.041) 0.654 2.652 ( 1.206 7.576 1.084) 7.748 2.671 ( -0.672 8.352 0.811) 8.418 2.853 ( 3.275 2.167 -0.730) 3.994 2.869 ( 2.055 0.673 -0.627) 2.252 3.150 ( 3.850 6.698 -0.091) 7.726 3.160 ( 3.221 6.937 -0.065) 7.648 3.630 ( 4.124 2.345 0.085) 4.745 3.738 ( -6.158 -0.514 0.005) 6.179 5.681 ( 4.650 4.417 0.017) 6.414 5.739 ( -1.040 2.945 0.218) 3.131 10.644 ( 9.468 -7.136 0.026) 11.856 10.878 ( -12.996 -11.810 0.256) 17.562 11.164 ( 3.469 -14.558 0.437) 14.972 11.371 ( -17.575 -22.877 0.150) 28.849 17.953 ( 4.461 9.266 -0.197) 10.286 17.990 ( 0.753 7.975 -0.015) 8.011 ======================= Grid point 253 (56/84) ======================= q-point: ( 0.46 0.46 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.485 ( 0.090 0.090 0.038) 0.133 2.487 ( -0.097 -0.097 0.021) 0.138 2.755 ( 2.424 2.424 0.983) 3.567 2.766 ( 1.384 1.384 0.956) 2.178 2.892 ( 1.574 1.574 -0.834) 2.377 2.894 ( 1.385 1.385 -0.850) 2.135 3.263 ( 3.618 3.618 -0.145) 5.118 3.270 ( 3.068 3.068 -0.140) 4.341 3.665 ( 1.620 1.620 0.222) 2.301 3.706 ( -2.248 -2.248 0.169) 3.184 5.753 ( 2.474 2.474 0.054) 3.500 5.774 ( 0.407 0.407 0.143) 0.592 10.606 ( 2.755 2.755 0.290) 3.907 10.704 ( -6.180 -6.180 0.486) 8.754 10.958 ( -5.064 -5.064 0.297) 7.167 11.014 ( -11.375 -11.375 0.081) 16.087 18.079 ( 3.401 3.401 -0.135) 4.811 18.091 ( 2.184 2.184 -0.070) 3.090 ======================= Grid point 338 (57/84) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.331 ( -0.000 -0.000 3.384) 3.384 0.331 ( 0.000 0.000 3.384) 3.384 0.501 ( -0.000 0.000 5.001) 5.001 1.405 ( -0.000 0.000 -1.793) 1.793 1.405 ( -0.000 -0.000 -1.793) 1.793 1.815 ( 0.000 0.000 0.865) 0.865 1.815 ( -0.000 -0.000 0.865) 0.865 2.657 ( 0.000 0.000 -1.931) 1.931 3.607 ( 0.000 0.000 -0.050) 0.050 3.607 ( -0.000 -0.000 -0.050) 0.050 3.674 ( 0.000 0.000 0.608) 0.608 5.380 ( -0.000 -0.000 0.106) 0.106 11.439 ( -0.000 -0.000 0.121) 0.121 11.439 ( -0.000 -0.000 0.121) 0.121 11.562 ( 0.000 0.000 -0.012) 0.012 16.171 ( 0.000 0.000 0.000) 0.000 16.171 ( 0.000 -0.000 0.000) 0.000 16.804 ( 0.000 0.000 0.011) 0.011 ======================= Grid point 339 (58/84) ======================= q-point: ( 0.08 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( 1.683 0.000 3.877) 4.226 0.599 ( 19.075 0.000 2.242) 19.207 0.893 ( 36.854 0.000 0.960) 36.866 1.382 ( -2.215 0.000 -1.879) 2.905 1.620 ( 18.088 0.000 -1.414) 18.143 1.833 ( 2.159 0.000 0.769) 2.292 2.032 ( 15.890 0.000 -3.115) 16.192 2.655 ( 1.421 0.000 -2.030) 2.478 3.420 ( -8.972 0.000 0.679) 8.998 3.596 ( -1.122 0.000 -0.042) 1.123 3.974 ( 19.439 0.000 1.206) 19.476 5.311 ( -5.471 0.000 -0.031) 5.471 11.530 ( 9.016 0.000 0.105) 9.017 11.548 ( -1.366 0.000 0.013) 1.366 12.383 ( 74.589 0.000 -9.510) 75.193 15.928 ( -33.270 0.000 1.801) 33.318 16.120 ( -5.126 0.000 0.000) 5.126 16.510 ( -13.127 0.000 2.188) 13.308 ======================= Grid point 340 (59/84) ======================= q-point: ( 0.15 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 14.486 0.000 1.128) 14.530 0.933 ( 12.425 0.000 2.232) 12.624 1.318 ( -4.062 0.000 -2.146) 4.594 1.600 ( 32.102 0.000 0.069) 32.102 1.926 ( 7.849 0.000 0.446) 7.862 2.025 ( 20.761 0.000 0.075) 20.761 2.279 ( 7.967 0.000 -2.149) 8.252 2.780 ( 11.120 0.000 -3.689) 11.716 3.250 ( -8.402 0.000 0.698) 8.431 3.562 ( -2.273 0.000 -0.022) 2.273 4.400 ( 22.133 0.000 2.279) 22.250 5.200 ( -5.123 0.000 -0.175) 5.126 11.513 ( -1.884 0.000 0.047) 1.885 11.794 ( 17.082 0.000 0.062) 17.082 13.781 ( 57.828 0.000 -7.106) 58.263 14.987 ( -50.597 0.000 1.989) 50.636 15.966 ( -10.160 0.000 -0.001) 10.160 16.426 ( -0.219 0.000 0.618) 0.655 ======================= Grid point 341 (60/84) ======================= q-point: ( 0.23 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( 21.050 0.000 -0.178) 21.051 1.073 ( 2.043 0.000 2.718) 3.400 1.224 ( -5.140 0.000 -2.550) 5.738 2.115 ( 17.066 0.000 -1.089) 17.100 2.152 ( 14.001 0.000 0.122) 14.001 2.417 ( 17.072 0.000 0.816) 17.091 2.437 ( 11.738 0.000 0.037) 11.738 3.015 ( 6.725 0.000 -0.531) 6.746 3.090 ( -4.182 0.000 -2.628) 4.939 3.504 ( -3.499 0.000 0.001) 3.499 4.831 ( 20.262 0.000 2.442) 20.409 5.129 ( -1.197 0.000 -0.062) 1.198 11.482 ( -0.901 0.000 0.042) 0.902 12.203 ( 23.386 0.000 0.010) 23.386 13.977 ( -42.339 0.000 5.460) 42.689 14.741 ( 32.635 0.000 -7.457) 33.476 15.714 ( -14.998 0.000 -0.006) 14.998 16.421 ( -0.945 0.000 0.022) 0.945 ======================= Grid point 342 (61/84) ======================= q-point: ( 0.31 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( -2.949 0.000 2.672) 3.980 1.119 ( -5.182 0.000 -2.548) 5.774 1.464 ( 23.055 0.000 -0.536) 23.061 2.300 ( 4.830 0.000 -0.838) 4.902 2.450 ( 14.901 0.000 0.016) 14.901 2.706 ( 13.125 0.000 0.889) 13.155 2.744 ( 13.770 0.000 0.345) 13.774 2.890 ( -8.235 0.000 0.487) 8.249 3.184 ( 2.419 0.000 -2.812) 3.709 3.420 ( -4.869 0.000 0.018) 4.869 5.169 ( 6.534 0.000 0.533) 6.555 5.195 ( 14.380 0.000 1.358) 14.444 11.489 ( 1.923 0.000 -0.044) 1.923 12.717 ( 27.428 0.000 -0.033) 27.428 13.187 ( -35.452 0.000 1.484) 35.483 15.271 ( 20.793 0.000 -2.371) 20.928 15.367 ( -19.511 0.000 -0.016) 19.511 16.374 ( -3.938 0.000 -0.141) 3.940 ======================= Grid point 343 (62/84) ======================= q-point: ( 0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( -3.209 0.000 1.584) 3.579 1.023 ( -4.291 0.000 -1.553) 4.563 1.926 ( 22.657 0.000 -0.571) 22.664 2.381 ( 3.806 0.000 -0.306) 3.818 2.715 ( -7.508 0.000 1.150) 7.596 2.732 ( 13.034 0.000 0.001) 13.034 2.883 ( 1.352 0.000 -0.945) 1.650 2.980 ( 9.229 0.000 -0.074) 9.230 3.161 ( -2.442 0.000 -0.727) 2.548 3.307 ( -6.467 0.000 0.024) 6.467 5.326 ( 8.817 0.000 -0.113) 8.818 5.436 ( 8.564 0.000 1.300) 8.662 11.571 ( 6.565 0.000 -0.195) 6.567 12.558 ( -27.381 0.000 0.193) 27.381 13.288 ( 29.124 0.000 -0.057) 29.124 14.934 ( -23.508 0.000 -0.032) 23.508 15.617 ( 14.510 0.000 -0.810) 14.533 16.262 ( -7.169 0.000 -0.126) 7.170 ======================= Grid point 344 (63/84) ======================= q-point: ( 0.46 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( -0.860 0.000 0.457) 0.974 0.956 ( -2.154 0.000 -0.495) 2.210 2.355 ( 19.261 0.000 -0.361) 19.264 2.462 ( 4.259 0.000 -0.029) 4.259 2.582 ( -5.171 0.000 0.393) 5.186 2.732 ( -14.113 0.000 -1.189) 14.163 2.969 ( 10.616 0.000 0.008) 10.616 3.115 ( 4.209 0.000 0.059) 4.209 3.152 ( 0.100 0.000 0.140) 0.172 3.159 ( -8.374 0.000 0.019) 8.374 5.481 ( 5.715 0.000 0.121) 5.717 5.532 ( 0.990 0.000 0.658) 1.189 11.762 ( 12.677 0.000 -0.320) 12.681 12.086 ( -19.749 0.000 -0.264) 19.751 13.871 ( 28.736 0.000 -0.061) 28.736 14.429 ( -26.711 0.000 -0.050) 26.711 15.876 ( 11.701 0.000 -0.262) 11.704 16.091 ( -9.721 0.000 -0.113) 9.722 ======================= Grid point 352 (64/84) ======================= q-point: ( 0.08 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( 1.974 1.974 2.632) 3.836 0.778 ( 15.660 15.660 1.250) 22.181 1.154 ( 22.019 22.019 0.704) 31.147 1.512 ( 5.100 5.100 -1.914) 7.462 1.665 ( 9.907 9.907 -0.131) 14.012 1.864 ( 2.558 2.558 0.789) 3.702 2.171 ( 10.442 10.442 -3.808) 15.251 2.686 ( 4.507 4.507 -2.652) 6.903 3.294 ( -7.294 -7.294 0.500) 10.328 3.783 ( 8.319 8.319 0.172) 11.766 4.013 ( 7.942 7.942 1.808) 11.377 5.269 ( -3.700 -3.700 -0.127) 5.234 11.397 ( -2.233 -2.233 0.316) 3.173 11.535 ( -1.196 -1.196 -0.177) 1.700 13.189 ( 59.576 59.576 -10.110) 84.858 15.607 ( -34.085 -34.085 3.205) 48.310 15.963 ( -10.347 -10.347 -0.030) 14.633 16.522 ( 2.578 2.578 1.178) 3.831 ======================= Grid point 353 (65/84) ======================= q-point: ( 0.15 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( 14.236 1.741 0.382) 14.347 1.106 ( 14.007 14.448 1.299) 20.165 1.500 ( -2.886 15.374 -1.674) 15.731 1.617 ( 21.330 5.230 -0.255) 21.964 1.976 ( 11.394 2.359 1.043) 11.682 2.016 ( 19.561 -0.470 0.158) 19.567 2.321 ( 4.369 3.054 -1.641) 5.577 2.873 ( 12.812 9.243 -3.682) 16.222 3.157 ( -6.555 -5.977 0.159) 8.872 3.791 ( -3.905 18.679 0.507) 19.089 4.353 ( 21.502 -4.488 2.142) 22.069 5.188 ( -3.734 -0.969 -0.120) 3.860 11.455 ( 1.629 -10.212 0.724) 10.367 11.557 ( 8.795 -9.845 -0.655) 13.218 14.291 ( 40.820 36.462 0.193) 54.734 14.785 ( -37.750 -15.921 -4.020) 41.167 15.732 ( -13.256 -17.836 -0.034) 22.222 16.592 ( 3.525 11.571 0.389) 12.102 ======================= Grid point 354 (66/84) ======================= q-point: ( 0.23 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( 18.310 1.028 -0.619) 18.349 1.270 ( 2.705 17.287 1.795) 17.589 1.441 ( -2.050 17.263 -1.630) 17.460 1.989 ( 16.965 -4.208 -0.677) 17.492 2.274 ( 13.478 4.462 -0.409) 14.203 2.400 ( 16.234 -1.582 1.025) 16.343 2.422 ( 10.700 -1.209 -0.237) 10.771 3.005 ( -6.264 -3.554 1.656) 7.389 3.134 ( 9.158 7.700 -4.387) 12.744 3.687 ( -6.033 15.823 0.361) 16.938 4.785 ( 20.615 -4.362 2.170) 21.182 5.145 ( 0.014 1.604 -0.050) 1.605 11.439 ( -1.065 -4.994 0.249) 5.112 11.881 ( 20.892 -24.338 -0.247) 32.076 13.839 ( -40.627 -13.681 4.095) 43.064 15.144 ( 30.121 33.467 -5.628) 45.376 15.425 ( -17.331 -22.940 -0.078) 28.751 16.642 ( 1.222 16.404 0.051) 16.449 ======================= Grid point 355 (67/84) ======================= q-point: ( 0.31 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( 0.762 11.001 0.308) 11.032 1.270 ( -1.959 16.053 -0.186) 16.173 1.556 ( 16.910 9.721 -0.677) 19.517 2.271 ( 9.153 -1.639 -0.600) 9.318 2.464 ( 10.899 0.758 -0.364) 10.932 2.689 ( 13.453 -1.613 0.876) 13.578 2.730 ( 13.862 -1.302 0.234) 13.925 2.862 ( -7.059 -2.294 0.352) 7.430 3.245 ( 1.010 5.453 -2.170) 5.955 3.556 ( -7.036 12.151 0.152) 14.042 5.154 ( 15.570 -3.208 2.025) 16.026 5.206 ( 6.220 2.974 -0.361) 6.904 11.441 ( 1.627 -5.075 0.051) 5.330 12.356 ( 25.942 -29.609 -0.136) 39.366 13.087 ( -33.986 -9.851 1.251) 35.407 15.037 ( -21.384 -27.054 -0.075) 34.485 15.632 ( 19.413 30.219 -2.024) 35.974 16.633 ( -2.274 20.014 -0.050) 20.143 ======================= Grid point 356 (68/84) ======================= q-point: ( 0.38 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( -2.349 16.461 0.555) 16.637 1.210 ( -3.307 17.113 -0.502) 17.437 1.966 ( 21.527 4.170 -0.599) 21.935 2.386 ( 4.199 0.618 -0.221) 4.250 2.701 ( -1.100 -1.207 1.219) 2.038 2.720 ( 5.499 -0.945 -0.585) 5.610 2.890 ( 4.894 0.134 -0.407) 4.913 2.967 ( 9.174 -1.217 -0.138) 9.255 3.199 ( -3.727 3.757 -0.600) 5.326 3.406 ( -7.888 9.093 0.026) 12.038 5.353 ( 8.187 2.587 0.030) 8.586 5.412 ( 9.209 -2.098 1.036) 9.502 11.517 ( 6.286 -5.491 -0.141) 8.347 12.479 ( -26.606 -7.781 0.153) 27.721 12.904 ( 28.315 -32.332 -0.087) 42.978 14.571 ( -24.905 -30.283 -0.071) 39.208 15.959 ( 13.839 28.585 -0.729) 31.768 16.551 ( -5.826 22.982 -0.052) 23.709 ======================= Grid point 357 (69/84) ======================= q-point: ( 0.46 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( -0.565 17.761 0.183) 17.770 1.156 ( -1.800 17.869 -0.150) 17.960 2.378 ( 18.497 2.328 -0.336) 18.646 2.470 ( 4.461 0.869 -0.027) 4.545 2.581 ( -5.154 -0.053 0.478) 5.176 2.719 ( -11.505 -0.861 -1.132) 11.592 3.013 ( 9.080 2.865 -0.005) 9.521 3.094 ( 2.960 -1.449 0.024) 3.295 3.169 ( 0.274 2.482 0.135) 2.501 3.242 ( -7.948 7.242 -0.042) 10.753 5.491 ( 4.783 1.012 0.147) 4.891 5.523 ( 1.827 -0.698 0.568) 2.037 11.702 ( 12.374 -5.981 -0.282) 13.747 12.019 ( -19.309 -6.656 -0.246) 20.425 13.479 ( 28.696 -33.229 -0.060) 43.905 14.044 ( -27.459 -32.457 -0.060) 42.515 16.205 ( 11.014 27.200 -0.243) 29.346 16.404 ( -8.723 25.388 -0.079) 26.845 ======================= Grid point 366 (70/84) ======================= q-point: ( 0.15 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 12.387 12.387 -0.703) 17.532 1.420 ( 15.974 15.974 0.499) 22.596 1.786 ( 8.191 8.191 -1.712) 11.710 1.835 ( 12.592 12.592 -0.471) 17.813 2.025 ( 5.378 5.378 0.594) 7.629 2.066 ( 9.436 9.436 1.380) 13.416 2.365 ( 1.472 1.472 -0.940) 2.285 3.027 ( -3.565 -3.565 1.792) 5.351 3.125 ( 10.560 10.560 -4.751) 15.672 4.217 ( 12.524 12.524 0.400) 17.717 4.233 ( 2.719 2.719 2.341) 4.501 5.173 ( -0.156 -0.156 -0.035) 0.224 11.237 ( -5.849 -5.849 0.819) 8.313 11.493 ( -0.736 -0.736 -0.631) 1.218 14.138 ( -32.166 -32.166 6.061) 45.892 15.208 ( 37.248 37.248 -8.135) 53.302 15.345 ( -20.359 -20.359 -0.083) 28.792 16.809 ( 9.557 9.557 0.178) 13.517 ======================= Grid point 367 (71/84) ======================= q-point: ( 0.23 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( 17.775 9.975 -1.072) 20.410 1.673 ( 5.992 20.856 1.154) 21.730 1.825 ( -0.723 19.457 -1.352) 19.517 2.007 ( 10.742 6.629 -0.463) 12.631 2.304 ( 17.409 -1.301 0.034) 17.458 2.366 ( 14.351 -1.238 1.437) 14.475 2.405 ( 5.630 -0.032 -1.182) 5.753 2.926 ( -5.459 -3.912 0.905) 6.777 3.317 ( 6.489 8.747 -2.572) 11.191 4.048 ( -9.815 17.691 1.046) 20.258 4.680 ( 21.819 -4.750 1.311) 22.369 5.199 ( 3.069 3.918 -0.066) 4.977 11.213 ( 1.637 -16.408 0.779) 16.508 11.538 ( 6.642 -7.666 -0.643) 10.163 13.457 ( -34.087 -23.423 2.397) 41.429 14.913 ( -22.909 -27.169 -0.095) 35.538 15.849 ( 26.297 33.549 -3.445) 42.766 16.965 ( 5.849 14.813 0.084) 15.926 ======================= Grid point 368 (72/84) ======================= q-point: ( 0.31 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.431 ( 12.695 11.511 -0.918) 17.161 1.684 ( -2.272 22.820 0.996) 22.954 1.847 ( 5.562 17.996 -0.822) 18.854 2.276 ( 11.649 2.743 -0.363) 11.973 2.469 ( 7.803 -0.125 -0.527) 7.821 2.645 ( 14.152 -2.728 0.715) 14.430 2.696 ( 13.938 -1.931 0.129) 14.071 2.815 ( -5.298 -2.222 0.247) 5.751 3.368 ( -1.194 5.958 -1.224) 6.198 3.841 ( -10.597 14.586 0.484) 18.036 5.076 ( 17.282 -3.690 1.219) 17.714 5.297 ( 6.397 5.887 -0.181) 8.695 11.256 ( 2.756 -14.455 0.346) 14.719 11.786 ( 17.562 -22.497 -0.315) 28.542 12.806 ( -30.310 -17.692 0.785) 35.104 14.424 ( -25.786 -32.559 -0.100) 41.533 16.281 ( 17.524 31.681 -1.458) 36.234 17.040 ( 1.584 19.247 0.061) 19.312 ======================= Grid point 369 (73/84) ======================= q-point: ( 0.38 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( 1.329 19.488 -0.356) 19.537 1.629 ( -2.826 22.828 0.461) 23.007 2.100 ( 17.311 9.225 -0.645) 19.627 2.412 ( 4.198 2.027 -0.085) 4.662 2.679 ( 3.126 -0.627 0.976) 3.334 2.703 ( 1.320 -0.568 -0.670) 1.586 2.876 ( 8.452 -1.446 -0.005) 8.575 2.935 ( 9.191 -1.777 -0.235) 9.364 3.301 ( -4.071 5.916 -0.334) 7.189 3.627 ( -10.643 11.752 0.086) 15.855 5.361 ( 10.959 -2.104 0.943) 11.199 5.432 ( 6.370 4.804 -0.199) 7.981 11.342 ( 6.308 -12.336 -0.007) 13.856 12.212 ( 24.176 -32.814 -0.078) 40.758 12.253 ( -24.534 -14.519 0.053) 28.508 13.883 ( -28.051 -36.458 -0.076) 46.001 16.576 ( 12.333 30.390 -0.602) 32.802 17.029 ( -2.559 23.044 0.043) 23.185 ======================= Grid point 370 (74/84) ======================= q-point: ( 0.46 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( 0.441 22.211 -0.036) 22.215 1.582 ( -1.724 22.865 0.182) 22.930 2.449 ( 15.731 4.584 -0.191) 16.386 2.495 ( 4.997 1.515 -0.268) 5.229 2.584 ( -5.058 0.611 0.705) 5.143 2.716 ( -7.919 0.914 -0.943) 8.028 3.032 ( 6.179 -0.744 0.077) 6.224 3.061 ( 2.990 -1.802 -0.053) 3.492 3.277 ( 3.050 7.559 -0.009) 8.151 3.420 ( -9.732 9.662 -0.084) 13.714 5.511 ( 4.000 -0.021 0.515) 4.033 5.525 ( 2.362 2.301 0.038) 3.298 11.522 ( 11.851 -11.979 -0.191) 16.852 11.823 ( -18.220 -12.722 -0.194) 22.223 12.738 ( 27.735 -37.639 -0.022) 46.754 13.309 ( -28.881 -38.442 -0.037) 48.083 16.789 ( 9.061 28.675 -0.215) 30.074 16.941 ( -6.090 26.218 -0.032) 26.916 ======================= Grid point 380 (75/84) ======================= q-point: ( 0.23 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( 15.557 15.557 -1.166) 22.032 2.041 ( 14.658 14.658 0.722) 20.742 2.138 ( 9.083 9.083 -1.155) 12.897 2.242 ( 8.247 8.247 -0.251) 11.666 2.273 ( 6.635 6.635 0.169) 9.385 2.390 ( 4.131 4.131 2.007) 6.177 2.434 ( 5.066 5.066 -1.700) 7.364 2.849 ( -3.825 -3.825 0.660) 5.449 3.445 ( 3.592 3.592 -1.356) 5.258 4.231 ( -2.551 -2.551 1.586) 3.941 4.733 ( 12.667 12.667 0.235) 17.916 5.301 ( 6.076 6.076 -0.089) 8.594 10.954 ( -7.674 -7.674 0.636) 10.871 11.463 ( -1.035 -1.035 -0.441) 1.529 12.940 ( -27.110 -27.110 1.113) 38.356 14.351 ( -28.798 -28.798 -0.094) 40.726 16.436 ( 24.731 24.731 -1.873) 35.024 17.220 ( 10.463 10.463 0.121) 14.797 ======================= Grid point 381 (76/84) ======================= q-point: ( 0.31 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( 15.345 13.848 -0.942) 20.691 2.133 ( -2.348 20.988 1.148) 21.150 2.216 ( 2.076 17.405 -1.023) 17.558 2.384 ( 7.854 7.311 -0.104) 10.731 2.470 ( 9.030 0.854 -0.261) 9.074 2.585 ( 14.694 -3.026 0.292) 15.006 2.664 ( 12.780 -0.833 0.276) 12.810 2.774 ( -3.138 -1.779 0.124) 3.609 3.463 ( -1.342 3.368 -0.566) 3.670 4.065 ( -11.119 6.014 0.767) 12.665 5.056 ( 16.556 2.967 0.336) 16.824 5.430 ( 6.436 7.036 -0.048) 9.536 10.907 ( 2.368 -16.805 0.363) 16.975 11.498 ( 4.915 -8.490 -0.216) 9.813 12.401 ( -26.041 -22.014 0.366) 34.101 13.760 ( -30.079 -33.386 -0.077) 44.938 16.848 ( 16.811 24.413 -0.963) 29.657 17.381 ( 5.551 14.521 0.140) 15.546 ======================= Grid point 382 (77/84) ======================= q-point: ( 0.38 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.917 ( 6.735 16.614 -0.440) 17.933 2.075 ( -2.804 20.900 0.563) 21.095 2.327 ( 9.779 12.686 -0.607) 16.029 2.457 ( 2.656 2.024 -0.100) 3.341 2.679 ( -2.039 0.200 1.371) 2.465 2.713 ( 7.960 2.454 -0.870) 8.375 2.841 ( 10.487 -1.682 -0.005) 10.621 2.905 ( 9.127 -0.956 -0.220) 9.180 3.418 ( -2.166 5.405 -0.143) 5.825 3.830 ( -11.933 7.440 0.154) 14.063 5.347 ( 12.026 1.306 0.328) 12.101 5.542 ( 4.314 5.856 0.034) 7.273 11.020 ( 8.291 -18.668 0.055) 20.427 11.680 ( 13.657 -19.737 0.001) 24.001 11.915 ( -22.131 -18.729 0.017) 28.992 13.151 ( -30.319 -35.921 -0.039) 47.006 17.126 ( 11.266 23.999 -0.473) 26.516 17.444 ( 0.802 17.976 0.106) 17.994 ======================= Grid point 383 (78/84) ======================= q-point: ( 0.46 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.990 ( 1.964 19.890 -0.026) 19.987 2.027 ( -2.014 20.786 0.248) 20.885 2.511 ( 3.189 0.828 0.296) 3.308 2.534 ( 5.185 1.839 -0.468) 5.521 2.639 ( 2.704 5.756 0.326) 6.368 2.765 ( -3.864 3.884 -0.506) 5.502 3.011 ( 5.226 -0.717 0.026) 5.275 3.029 ( 3.021 -1.012 -0.088) 3.187 3.433 ( 4.799 7.360 -0.059) 8.786 3.599 ( -10.669 7.614 -0.093) 13.108 5.529 ( 5.966 1.998 0.235) 6.296 5.588 ( -0.097 3.783 0.129) 3.787 11.227 ( 12.359 -17.011 -0.114) 21.027 11.521 ( -17.091 -16.924 -0.117) 24.052 12.046 ( 22.471 -30.278 0.077) 37.706 12.560 ( -28.146 -35.446 0.028) 45.261 17.310 ( 7.195 22.832 -0.185) 23.940 17.417 ( -3.412 20.788 0.000) 21.066 ======================= Grid point 394 (79/84) ======================= q-point: ( 0.31 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.971 ( 13.991 13.991 -0.795) 19.803 2.438 ( 1.415 1.415 0.236) 2.014 2.464 ( 7.378 7.378 1.381) 10.525 2.517 ( 6.331 6.331 -1.237) 9.039 2.545 ( 5.787 5.787 -0.225) 8.188 2.612 ( 12.045 12.045 0.030) 17.034 2.682 ( 1.805 1.805 0.593) 2.621 2.768 ( 3.407 3.407 -0.216) 4.823 3.503 ( 0.794 0.794 -0.196) 1.139 4.063 ( -5.260 -5.260 0.539) 7.458 5.202 ( 10.498 10.498 -0.049) 14.846 5.564 ( 5.896 5.896 0.087) 8.339 10.674 ( -5.617 -5.617 0.166) 7.946 11.385 ( -3.118 -3.118 0.026) 4.410 11.950 ( -22.285 -22.285 0.138) 31.516 13.094 ( -32.777 -32.777 -0.048) 46.354 17.260 ( 16.815 16.815 -0.606) 23.788 17.617 ( 9.032 9.032 0.165) 12.774 ======================= Grid point 395 (80/84) ======================= q-point: ( 0.38 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.212 ( 9.186 12.658 -0.482) 15.647 2.425 ( -1.688 10.154 0.489) 10.305 2.504 ( 0.628 6.194 0.108) 6.226 2.561 ( 2.100 9.224 -0.122) 9.461 2.686 ( 1.466 0.808 0.547) 1.761 2.760 ( 7.588 -0.306 -0.543) 7.614 2.867 ( 11.716 6.467 0.022) 13.382 2.919 ( 8.321 3.116 -0.074) 8.886 3.510 ( 0.489 3.730 -0.035) 3.762 3.905 ( -9.482 0.137 0.117) 9.484 5.422 ( 10.333 5.848 -0.028) 11.873 5.654 ( 2.868 4.981 0.164) 5.750 10.683 ( 5.984 -12.939 -0.013) 14.256 11.379 ( 3.032 -11.418 0.194) 11.815 11.528 ( -19.486 -19.133 0.056) 27.309 12.457 ( -30.319 -33.040 -0.005) 44.843 17.533 ( 10.725 16.661 -0.354) 19.818 17.744 ( 3.682 11.938 0.120) 12.494 ======================= Grid point 396 (81/84) ======================= q-point: ( 0.46 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.333 ( 3.539 13.344 -0.109) 13.805 2.385 ( -2.134 13.350 0.196) 13.521 2.529 ( 1.681 2.515 0.163) 3.030 2.563 ( -1.408 2.265 0.370) 2.692 2.770 ( 5.623 5.589 -0.235) 7.932 2.839 ( -0.134 2.294 -0.269) 2.314 3.036 ( 4.346 4.057 -0.039) 5.946 3.041 ( 3.346 2.903 -0.068) 4.431 3.558 ( 5.081 4.982 -0.032) 7.116 3.710 ( -9.364 3.373 -0.066) 9.953 5.592 ( 6.328 4.142 0.069) 7.563 5.670 ( -1.456 4.158 0.150) 4.407 10.882 ( 12.915 -15.893 -0.071) 20.479 11.174 ( -15.994 -16.812 -0.004) 23.204 11.532 ( 12.894 -21.365 0.212) 24.955 11.905 ( -23.856 -29.678 0.092) 38.078 17.698 ( 5.805 15.840 -0.154) 16.871 17.768 ( -1.211 14.238 0.008) 14.290 ======================= Grid point 408 (82/84) ======================= q-point: ( 0.38 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.407 ( 6.279 6.279 -0.395) 8.889 2.475 ( 0.530 0.530 -0.036) 0.750 2.662 ( 1.494 1.494 1.586) 2.642 2.688 ( 3.853 3.853 1.531) 5.660 2.741 ( 4.721 4.721 -1.389) 6.820 2.761 ( 3.949 3.949 -1.252) 5.724 3.031 ( 6.953 6.953 -0.013) 9.833 3.034 ( 8.435 8.435 0.039) 11.929 3.570 ( 2.570 2.570 0.034) 3.635 3.853 ( -4.756 -4.756 0.018) 6.726 5.558 ( 7.054 7.054 -0.087) 9.976 5.731 ( 2.398 2.398 0.199) 3.397 10.544 ( -0.613 -0.613 -0.052) 0.869 11.172 ( -16.062 -16.062 0.149) 22.715 11.206 ( -5.688 -5.688 0.313) 8.050 11.840 ( -27.904 -27.904 0.012) 39.463 17.801 ( 10.210 10.210 -0.239) 14.441 17.924 ( 6.045 6.045 0.078) 8.549 ======================= Grid point 409 (83/84) ======================= q-point: ( 0.46 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.474 ( 1.261 1.886 -0.103) 2.271 2.482 ( 0.171 0.524 -0.040) 0.552 2.675 ( 0.461 7.619 0.775) 7.672 2.688 ( -0.852 8.846 0.574) 8.906 2.836 ( 3.721 1.743 -0.570) 4.148 2.855 ( 2.276 0.144 -0.470) 2.328 3.148 ( 3.811 6.661 -0.057) 7.674 3.159 ( 3.117 6.897 -0.040) 7.568 3.632 ( 4.084 2.509 0.053) 4.793 3.738 ( -6.090 -0.364 0.005) 6.101 5.682 ( 4.860 4.400 0.011) 6.556 5.743 ( -1.211 2.891 0.135) 3.137 10.644 ( 9.680 -6.940 0.012) 11.911 10.883 ( -13.147 -11.525 0.155) 17.484 11.173 ( 3.250 -14.566 0.274) 14.927 11.375 ( -17.317 -22.938 0.095) 28.741 17.949 ( 4.653 9.324 -0.121) 10.421 17.989 ( 0.584 7.931 -0.009) 7.952 ======================= Grid point 422 (84/84) ======================= q-point: ( 0.46 0.46 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.486 ( 0.110 0.110 0.040) 0.160 2.487 ( 0.019 0.019 -0.003) 0.028 2.778 ( 2.248 2.248 0.865) 3.294 2.789 ( 1.244 1.244 0.880) 1.967 2.872 ( 1.671 1.671 -0.806) 2.496 2.873 ( 1.485 1.485 -0.785) 2.242 3.260 ( 3.568 3.568 -0.089) 5.046 3.267 ( 2.997 2.997 -0.086) 4.239 3.670 ( 1.689 1.689 0.137) 2.392 3.709 ( -2.098 -2.098 0.106) 2.968 5.754 ( 2.550 2.550 0.033) 3.607 5.777 ( 0.315 0.315 0.088) 0.454 10.611 ( 3.083 3.083 0.173) 4.363 10.714 ( -6.102 -6.102 0.300) 8.635 10.964 ( -5.335 -5.335 0.189) 7.548 11.016 ( -11.358 -11.358 0.050) 16.062 18.076 ( 3.466 3.466 -0.084) 4.903 18.090 ( 2.120 2.120 -0.043) 2.999 =================== 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 3/15210 10.0 310.357 310.357 38.629 -0.000 -0.000 0.000 3/15210 20.0 115.527 115.527 8.042 -0.000 -0.000 0.000 3/15210 30.0 65.084 65.084 3.392 -0.000 -0.000 0.000 3/15210 40.0 45.745 45.745 2.045 -0.000 -0.000 0.000 3/15210 50.0 35.638 35.638 1.466 -0.000 -0.000 0.000 3/15210 60.0 29.396 29.396 1.150 -0.000 -0.000 0.000 3/15210 70.0 25.152 25.152 0.953 -0.000 -0.000 0.000 3/15210 80.0 22.079 22.079 0.817 -0.000 -0.000 0.000 3/15210 90.0 19.751 19.751 0.718 -0.000 -0.000 0.000 3/15210 100.0 17.921 17.921 0.643 -0.000 -0.000 0.000 3/15210 110.0 16.440 16.440 0.584 -0.000 -0.000 0.000 3/15210 120.0 15.213 15.213 0.536 -0.000 -0.000 0.000 3/15210 130.0 14.174 14.174 0.496 -0.000 -0.000 0.000 3/15210 140.0 13.281 13.281 0.463 -0.000 -0.000 0.000 3/15210 150.0 12.503 12.503 0.434 -0.000 -0.000 0.000 3/15210 160.0 11.817 11.817 0.409 -0.000 -0.000 0.000 3/15210 170.0 11.206 11.206 0.387 -0.000 -0.000 0.000 3/15210 180.0 10.658 10.658 0.367 -0.000 -0.000 0.000 3/15210 190.0 10.163 10.163 0.350 -0.000 -0.000 0.000 3/15210 200.0 9.713 9.713 0.334 -0.000 -0.000 0.000 3/15210 210.0 9.302 9.302 0.320 -0.000 -0.000 0.000 3/15210 220.0 8.924 8.924 0.306 -0.000 -0.000 0.000 3/15210 230.0 8.577 8.577 0.294 -0.000 -0.000 0.000 3/15210 240.0 8.255 8.255 0.283 -0.000 -0.000 0.000 3/15210 250.0 7.957 7.957 0.273 -0.000 -0.000 0.000 3/15210 260.0 7.679 7.679 0.263 -0.000 -0.000 0.000 3/15210 270.0 7.420 7.420 0.254 -0.000 -0.000 0.000 3/15210 280.0 7.178 7.178 0.246 -0.000 -0.000 0.000 3/15210 290.0 6.950 6.950 0.238 -0.000 -0.000 0.000 3/15210 300.0 6.737 6.737 0.231 -0.000 -0.000 0.000 3/15210 310.0 6.536 6.536 0.224 -0.000 -0.000 0.000 3/15210 320.0 6.346 6.346 0.217 -0.000 -0.000 0.000 3/15210 330.0 6.168 6.168 0.211 -0.000 -0.000 0.000 3/15210 340.0 5.998 5.998 0.205 -0.000 -0.000 0.000 3/15210 350.0 5.838 5.838 0.200 -0.000 -0.000 0.000 3/15210 360.0 5.686 5.686 0.194 -0.000 -0.000 0.000 3/15210 370.0 5.541 5.541 0.189 -0.000 -0.000 0.000 3/15210 380.0 5.404 5.404 0.185 -0.000 -0.000 0.000 3/15210 390.0 5.273 5.273 0.180 -0.000 -0.000 0.000 3/15210 400.0 5.148 5.148 0.176 -0.000 -0.000 0.000 3/15210 410.0 5.029 5.029 0.172 -0.000 -0.000 0.000 3/15210 420.0 4.915 4.915 0.168 -0.000 -0.000 0.000 3/15210 430.0 4.806 4.806 0.164 -0.000 -0.000 0.000 3/15210 440.0 4.702 4.702 0.161 -0.000 -0.000 0.000 3/15210 450.0 4.602 4.602 0.157 -0.000 -0.000 0.000 3/15210 460.0 4.506 4.506 0.154 -0.000 -0.000 0.000 3/15210 470.0 4.414 4.414 0.151 -0.000 -0.000 0.000 3/15210 480.0 4.326 4.326 0.148 -0.000 -0.000 0.000 3/15210 490.0 4.241 4.241 0.145 -0.000 -0.000 0.000 3/15210 500.0 4.159 4.159 0.142 -0.000 -0.000 0.000 3/15210 510.0 4.080 4.080 0.139 -0.000 -0.000 0.000 3/15210 520.0 4.005 4.005 0.137 -0.000 -0.000 0.000 3/15210 530.0 3.932 3.932 0.134 -0.000 -0.000 0.000 3/15210 540.0 3.861 3.861 0.132 -0.000 -0.000 0.000 3/15210 550.0 3.793 3.793 0.130 -0.000 -0.000 0.000 3/15210 560.0 3.727 3.727 0.127 -0.000 -0.000 0.000 3/15210 570.0 3.664 3.664 0.125 -0.000 -0.000 0.000 3/15210 580.0 3.603 3.603 0.123 -0.000 -0.000 0.000 3/15210 590.0 3.543 3.543 0.121 -0.000 -0.000 0.000 3/15210 600.0 3.486 3.486 0.119 -0.000 -0.000 0.000 3/15210 610.0 3.430 3.430 0.117 -0.000 -0.000 0.000 3/15210 620.0 3.376 3.376 0.115 -0.000 -0.000 0.000 3/15210 630.0 3.324 3.324 0.114 -0.000 -0.000 0.000 3/15210 640.0 3.273 3.273 0.112 -0.000 -0.000 0.000 3/15210 650.0 3.224 3.224 0.110 -0.000 -0.000 0.000 3/15210 660.0 3.176 3.176 0.109 -0.000 -0.000 0.000 3/15210 670.0 3.130 3.130 0.107 -0.000 -0.000 0.000 3/15210 680.0 3.085 3.085 0.105 -0.000 -0.000 0.000 3/15210 690.0 3.041 3.041 0.104 -0.000 -0.000 0.000 3/15210 700.0 2.999 2.999 0.102 -0.000 -0.000 0.000 3/15210 710.0 2.957 2.957 0.101 -0.000 -0.000 0.000 3/15210 720.0 2.917 2.917 0.100 -0.000 -0.000 0.000 3/15210 730.0 2.878 2.878 0.098 -0.000 -0.000 0.000 3/15210 740.0 2.840 2.840 0.097 -0.000 -0.000 0.000 3/15210 750.0 2.802 2.802 0.096 -0.000 -0.000 0.000 3/15210 760.0 2.766 2.766 0.094 -0.000 -0.000 0.000 3/15210 770.0 2.731 2.731 0.093 -0.000 -0.000 0.000 3/15210 780.0 2.697 2.697 0.092 -0.000 -0.000 0.000 3/15210 790.0 2.663 2.663 0.091 -0.000 -0.000 0.000 3/15210 800.0 2.630 2.630 0.090 -0.000 -0.000 0.000 3/15210 810.0 2.598 2.598 0.089 -0.000 -0.000 0.000 3/15210 820.0 2.567 2.567 0.088 -0.000 -0.000 0.000 3/15210 830.0 2.537 2.537 0.087 -0.000 -0.000 0.000 3/15210 840.0 2.507 2.507 0.086 -0.000 -0.000 0.000 3/15210 850.0 2.478 2.478 0.085 -0.000 -0.000 0.000 3/15210 860.0 2.449 2.449 0.084 -0.000 -0.000 0.000 3/15210 870.0 2.422 2.422 0.083 -0.000 -0.000 0.000 3/15210 880.0 2.394 2.394 0.082 -0.000 -0.000 0.000 3/15210 890.0 2.368 2.368 0.081 -0.000 -0.000 0.000 3/15210 900.0 2.342 2.342 0.080 -0.000 -0.000 0.000 3/15210 910.0 2.317 2.317 0.079 -0.000 -0.000 0.000 3/15210 920.0 2.292 2.292 0.078 -0.000 -0.000 0.000 3/15210 930.0 2.267 2.267 0.077 -0.000 -0.000 0.000 3/15210 940.0 2.243 2.243 0.077 -0.000 -0.000 0.000 3/15210 950.0 2.220 2.220 0.076 -0.000 -0.000 0.000 3/15210 960.0 2.197 2.197 0.075 -0.000 -0.000 0.000 3/15210 970.0 2.175 2.175 0.074 -0.000 -0.000 0.000 3/15210 980.0 2.153 2.153 0.074 -0.000 -0.000 0.000 3/15210 990.0 2.131 2.131 0.073 -0.000 -0.000 0.000 3/15210 1000.0 2.110 2.110 0.072 -0.000 -0.000 0.000 3/15210 Thermal conductivity related properties were written into "kappa-m13135.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:22:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|