----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 21:05:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.381219600000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.381219600000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.111095120000000 Atomic positions (fractional): *1 Na 0.50000000000000 0.00000000000000 0.36626868352559 22.990 2 Na 0.00000000000000 0.50000000000000 0.63373131647442 22.990 *3 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 4 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 *5 As 0.50000000000000 0.00000000000000 0.78237007294376 74.922 6 As 0.00000000000000 0.50000000000000 0.21762992705624 74.922 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.381219600000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.381219600000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.111095120000000 Atomic positions (fractional): *1 Na 0.50000000000000 0.00000000000000 0.36626868352559 22.990 > 1 2 Na 0.00000000000000 0.50000000000000 0.63373131647442 22.990 > 2 *3 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 3 4 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 4 *5 As 0.50000000000000 0.00000000000000 0.78237007294376 74.922 > 5 6 As 0.00000000000000 0.50000000000000 0.21762992705624 74.922 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.143658799999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.143658799999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.222190240000000 Atomic positions (fractional): *1 Na 0.16666666666667 0.00000000000000 0.18313434176279 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.18313434176279 22.990 > 1 3 Na 0.83333333333333 0.00000000000000 0.18313434176279 22.990 > 1 4 Na 0.16666666666667 0.33333333333333 0.18313434176279 22.990 > 1 5 Na 0.50000000000000 0.33333333333333 0.18313434176279 22.990 > 1 6 Na 0.83333333333333 0.33333333333333 0.18313434176279 22.990 > 1 7 Na 0.16666666666667 0.66666666666667 0.18313434176279 22.990 > 1 8 Na 0.50000000000000 0.66666666666667 0.18313434176279 22.990 > 1 9 Na 0.83333333333333 0.66666666666667 0.18313434176279 22.990 > 1 10 Na 0.16666666666667 0.00000000000000 0.68313434176279 22.990 > 1 11 Na 0.50000000000000 0.00000000000000 0.68313434176279 22.990 > 1 12 Na 0.83333333333333 0.00000000000000 0.68313434176279 22.990 > 1 13 Na 0.16666666666667 0.33333333333333 0.68313434176279 22.990 > 1 14 Na 0.50000000000000 0.33333333333333 0.68313434176279 22.990 > 1 15 Na 0.83333333333333 0.33333333333333 0.68313434176279 22.990 > 1 16 Na 0.16666666666667 0.66666666666667 0.68313434176279 22.990 > 1 17 Na 0.50000000000000 0.66666666666667 0.68313434176279 22.990 > 1 18 Na 0.83333333333333 0.66666666666667 0.68313434176279 22.990 > 1 19 Na 0.00000000000000 0.16666666666667 0.31686565823721 22.990 > 2 20 Na 0.33333333333333 0.16666666666667 0.31686565823721 22.990 > 2 21 Na 0.66666666666667 0.16666666666667 0.31686565823721 22.990 > 2 22 Na 0.00000000000000 0.50000000000000 0.31686565823721 22.990 > 2 23 Na 0.33333333333333 0.50000000000000 0.31686565823721 22.990 > 2 24 Na 0.66666666666667 0.50000000000000 0.31686565823721 22.990 > 2 25 Na 0.00000000000000 0.83333333333333 0.31686565823721 22.990 > 2 26 Na 0.33333333333333 0.83333333333333 0.31686565823721 22.990 > 2 27 Na 0.66666666666667 0.83333333333333 0.31686565823721 22.990 > 2 28 Na 0.00000000000000 0.16666666666667 0.81686565823721 22.990 > 2 29 Na 0.33333333333333 0.16666666666667 0.81686565823721 22.990 > 2 30 Na 0.66666666666667 0.16666666666667 0.81686565823721 22.990 > 2 31 Na 0.00000000000000 0.50000000000000 0.81686565823721 22.990 > 2 32 Na 0.33333333333333 0.50000000000000 0.81686565823721 22.990 > 2 33 Na 0.66666666666667 0.50000000000000 0.81686565823721 22.990 > 2 34 Na 0.00000000000000 0.83333333333333 0.81686565823721 22.990 > 2 35 Na 0.33333333333333 0.83333333333333 0.81686565823721 22.990 > 2 36 Na 0.66666666666667 0.83333333333333 0.81686565823721 22.990 > 2 *37 Mg 0.16666666666667 0.16666666666667 0.00000000000000 24.305 > 3 38 Mg 0.50000000000000 0.16666666666667 0.00000000000000 24.305 > 3 39 Mg 0.83333333333333 0.16666666666667 0.00000000000000 24.305 > 3 40 Mg 0.16666666666667 0.50000000000000 0.00000000000000 24.305 > 3 41 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 3 42 Mg 0.83333333333333 0.50000000000000 0.00000000000000 24.305 > 3 43 Mg 0.16666666666667 0.83333333333333 0.00000000000000 24.305 > 3 44 Mg 0.50000000000000 0.83333333333333 0.00000000000000 24.305 > 3 45 Mg 0.83333333333333 0.83333333333333 0.00000000000000 24.305 > 3 46 Mg 0.16666666666667 0.16666666666667 0.50000000000000 24.305 > 3 47 Mg 0.50000000000000 0.16666666666667 0.50000000000000 24.305 > 3 48 Mg 0.83333333333333 0.16666666666667 0.50000000000000 24.305 > 3 49 Mg 0.16666666666667 0.50000000000000 0.50000000000000 24.305 > 3 50 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 3 51 Mg 0.83333333333333 0.50000000000000 0.50000000000000 24.305 > 3 52 Mg 0.16666666666667 0.83333333333333 0.50000000000000 24.305 > 3 53 Mg 0.50000000000000 0.83333333333333 0.50000000000000 24.305 > 3 54 Mg 0.83333333333333 0.83333333333333 0.50000000000000 24.305 > 3 55 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 4 56 Mg 0.33333333333333 0.00000000000000 0.00000000000000 24.305 > 4 57 Mg 0.66666666666667 0.00000000000000 0.00000000000000 24.305 > 4 58 Mg 0.00000000000000 0.33333333333333 0.00000000000000 24.305 > 4 59 Mg 0.33333333333333 0.33333333333333 0.00000000000000 24.305 > 4 60 Mg 0.66666666666667 0.33333333333333 0.00000000000000 24.305 > 4 61 Mg 0.00000000000000 0.66666666666667 0.00000000000000 24.305 > 4 62 Mg 0.33333333333333 0.66666666666667 0.00000000000000 24.305 > 4 63 Mg 0.66666666666667 0.66666666666667 0.00000000000000 24.305 > 4 64 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 4 65 Mg 0.33333333333333 0.00000000000000 0.50000000000000 24.305 > 4 66 Mg 0.66666666666667 0.00000000000000 0.50000000000000 24.305 > 4 67 Mg 0.00000000000000 0.33333333333333 0.50000000000000 24.305 > 4 68 Mg 0.33333333333333 0.33333333333333 0.50000000000000 24.305 > 4 69 Mg 0.66666666666667 0.33333333333333 0.50000000000000 24.305 > 4 70 Mg 0.00000000000000 0.66666666666667 0.50000000000000 24.305 > 4 71 Mg 0.33333333333333 0.66666666666667 0.50000000000000 24.305 > 4 72 Mg 0.66666666666667 0.66666666666667 0.50000000000000 24.305 > 4 *73 As 0.16666666666667 0.00000000000000 0.39118503647188 74.922 > 5 74 As 0.50000000000000 0.00000000000000 0.39118503647188 74.922 > 5 75 As 0.83333333333333 0.00000000000000 0.39118503647188 74.922 > 5 76 As 0.16666666666667 0.33333333333333 0.39118503647188 74.922 > 5 77 As 0.50000000000000 0.33333333333333 0.39118503647188 74.922 > 5 78 As 0.83333333333333 0.33333333333333 0.39118503647188 74.922 > 5 79 As 0.16666666666667 0.66666666666667 0.39118503647188 74.922 > 5 80 As 0.50000000000000 0.66666666666667 0.39118503647188 74.922 > 5 81 As 0.83333333333333 0.66666666666667 0.39118503647188 74.922 > 5 82 As 0.16666666666667 0.00000000000000 0.89118503647188 74.922 > 5 83 As 0.50000000000000 0.00000000000000 0.89118503647188 74.922 > 5 84 As 0.83333333333333 0.00000000000000 0.89118503647188 74.922 > 5 85 As 0.16666666666667 0.33333333333333 0.89118503647188 74.922 > 5 86 As 0.50000000000000 0.33333333333333 0.89118503647188 74.922 > 5 87 As 0.83333333333333 0.33333333333333 0.89118503647188 74.922 > 5 88 As 0.16666666666667 0.66666666666667 0.89118503647188 74.922 > 5 89 As 0.50000000000000 0.66666666666667 0.89118503647188 74.922 > 5 90 As 0.83333333333333 0.66666666666667 0.89118503647188 74.922 > 5 91 As 0.00000000000000 0.16666666666667 0.10881496352812 74.922 > 6 92 As 0.33333333333333 0.16666666666667 0.10881496352812 74.922 > 6 93 As 0.66666666666667 0.16666666666667 0.10881496352812 74.922 > 6 94 As 0.00000000000000 0.50000000000000 0.10881496352812 74.922 > 6 95 As 0.33333333333333 0.50000000000000 0.10881496352812 74.922 > 6 96 As 0.66666666666667 0.50000000000000 0.10881496352812 74.922 > 6 97 As 0.00000000000000 0.83333333333333 0.10881496352812 74.922 > 6 98 As 0.33333333333333 0.83333333333333 0.10881496352812 74.922 > 6 99 As 0.66666666666667 0.83333333333333 0.10881496352812 74.922 > 6 100 As 0.00000000000000 0.16666666666667 0.60881496352812 74.922 > 6 101 As 0.33333333333333 0.16666666666667 0.60881496352812 74.922 > 6 102 As 0.66666666666667 0.16666666666667 0.60881496352812 74.922 > 6 103 As 0.00000000000000 0.50000000000000 0.60881496352812 74.922 > 6 104 As 0.33333333333333 0.50000000000000 0.60881496352812 74.922 > 6 105 As 0.66666666666667 0.50000000000000 0.60881496352812 74.922 > 6 106 As 0.00000000000000 0.83333333333333 0.60881496352812 74.922 > 6 107 As 0.33333333333333 0.83333333333333 0.60881496352812 74.922 > 6 108 As 0.66666666666667 0.83333333333333 0.60881496352812 74.922 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.8191102 0.0000000 0.0000000 0.0000000 11.8191102 0.0000000 0.0000000 0.0000000 7.1901946 -------------------------- Born effective charges -------------------------- 1 Na 1.3194380 0.0000000 0.0000000 0.0000000 1.3194380 0.0000000 0.0000000 0.0000000 1.5110135 2 Na 1.3194380 0.0000000 0.0000000 0.0000000 1.3194380 0.0000000 0.0000000 0.0000000 1.5110135 3 Mg 1.7871848 0.0000000 0.0000000 0.0000000 1.7871848 0.0000000 0.0000000 0.0000000 0.5162239 4 Mg 1.7871848 0.0000000 0.0000000 0.0000000 1.7871848 0.0000000 0.0000000 0.0000000 0.5162239 5 As -3.1066228 0.0000000 0.0000000 0.0000000 -3.1066228 0.0000000 0.0000000 0.0000000 -2.0272374 6 As -3.1066228 0.0000000 0.0000000 0.0000000 -3.1066228 0.0000000 0.0000000 0.0000000 -2.0272374 ---------------------------------------------------------------------------- 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: 0.165 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.171 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 21:05:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:05:08]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.381219600000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.381219600000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.111095120000000 Atomic positions (fractional): 1 Na 0.50000000000000 0.00000000000000 0.36626868352559 22.990 2 Na 0.00000000000000 0.50000000000000 0.63373131647442 22.990 3 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 4 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 5 As 0.50000000000000 0.00000000000000 0.78237007294376 74.922 6 As 0.00000000000000 0.50000000000000 0.21762992705624 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.143658799999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.143658799999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.222190240000000 Atomic positions (fractional): 1 Na 0.16666666666667 0.00000000000000 0.18313434176279 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.18313434176279 22.990 > 1 3 Na 0.83333333333333 0.00000000000000 0.18313434176279 22.990 > 1 4 Na 0.16666666666667 0.33333333333333 0.18313434176279 22.990 > 1 5 Na 0.50000000000000 0.33333333333333 0.18313434176279 22.990 > 1 6 Na 0.83333333333333 0.33333333333333 0.18313434176279 22.990 > 1 7 Na 0.16666666666667 0.66666666666667 0.18313434176279 22.990 > 1 8 Na 0.50000000000000 0.66666666666667 0.18313434176279 22.990 > 1 9 Na 0.83333333333333 0.66666666666667 0.18313434176279 22.990 > 1 10 Na 0.16666666666667 0.00000000000000 0.68313434176279 22.990 > 1 11 Na 0.50000000000000 0.00000000000000 0.68313434176279 22.990 > 1 12 Na 0.83333333333333 0.00000000000000 0.68313434176279 22.990 > 1 13 Na 0.16666666666667 0.33333333333333 0.68313434176279 22.990 > 1 14 Na 0.50000000000000 0.33333333333333 0.68313434176279 22.990 > 1 15 Na 0.83333333333333 0.33333333333333 0.68313434176279 22.990 > 1 16 Na 0.16666666666667 0.66666666666667 0.68313434176279 22.990 > 1 17 Na 0.50000000000000 0.66666666666667 0.68313434176279 22.990 > 1 18 Na 0.83333333333333 0.66666666666667 0.68313434176279 22.990 > 1 19 Na 0.00000000000000 0.16666666666667 0.31686565823721 22.990 > 19 20 Na 0.33333333333333 0.16666666666667 0.31686565823721 22.990 > 19 21 Na 0.66666666666667 0.16666666666667 0.31686565823721 22.990 > 19 22 Na 0.00000000000000 0.50000000000000 0.31686565823721 22.990 > 19 23 Na 0.33333333333333 0.50000000000000 0.31686565823721 22.990 > 19 24 Na 0.66666666666667 0.50000000000000 0.31686565823721 22.990 > 19 25 Na 0.00000000000000 0.83333333333333 0.31686565823721 22.990 > 19 26 Na 0.33333333333333 0.83333333333333 0.31686565823721 22.990 > 19 27 Na 0.66666666666667 0.83333333333333 0.31686565823721 22.990 > 19 28 Na 0.00000000000000 0.16666666666667 0.81686565823721 22.990 > 19 29 Na 0.33333333333333 0.16666666666667 0.81686565823721 22.990 > 19 30 Na 0.66666666666667 0.16666666666667 0.81686565823721 22.990 > 19 31 Na 0.00000000000000 0.50000000000000 0.81686565823721 22.990 > 19 32 Na 0.33333333333333 0.50000000000000 0.81686565823721 22.990 > 19 33 Na 0.66666666666667 0.50000000000000 0.81686565823721 22.990 > 19 34 Na 0.00000000000000 0.83333333333333 0.81686565823721 22.990 > 19 35 Na 0.33333333333333 0.83333333333333 0.81686565823721 22.990 > 19 36 Na 0.66666666666667 0.83333333333333 0.81686565823721 22.990 > 19 37 Mg 0.16666666666667 0.16666666666667 0.00000000000000 24.305 > 37 38 Mg 0.50000000000000 0.16666666666667 0.00000000000000 24.305 > 37 39 Mg 0.83333333333333 0.16666666666667 0.00000000000000 24.305 > 37 40 Mg 0.16666666666667 0.50000000000000 0.00000000000000 24.305 > 37 41 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 37 42 Mg 0.83333333333333 0.50000000000000 0.00000000000000 24.305 > 37 43 Mg 0.16666666666667 0.83333333333333 0.00000000000000 24.305 > 37 44 Mg 0.50000000000000 0.83333333333333 0.00000000000000 24.305 > 37 45 Mg 0.83333333333333 0.83333333333333 0.00000000000000 24.305 > 37 46 Mg 0.16666666666667 0.16666666666667 0.50000000000000 24.305 > 37 47 Mg 0.50000000000000 0.16666666666667 0.50000000000000 24.305 > 37 48 Mg 0.83333333333333 0.16666666666667 0.50000000000000 24.305 > 37 49 Mg 0.16666666666667 0.50000000000000 0.50000000000000 24.305 > 37 50 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 37 51 Mg 0.83333333333333 0.50000000000000 0.50000000000000 24.305 > 37 52 Mg 0.16666666666667 0.83333333333333 0.50000000000000 24.305 > 37 53 Mg 0.50000000000000 0.83333333333333 0.50000000000000 24.305 > 37 54 Mg 0.83333333333333 0.83333333333333 0.50000000000000 24.305 > 37 55 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 55 56 Mg 0.33333333333333 0.00000000000000 0.00000000000000 24.305 > 55 57 Mg 0.66666666666667 0.00000000000000 0.00000000000000 24.305 > 55 58 Mg 0.00000000000000 0.33333333333333 0.00000000000000 24.305 > 55 59 Mg 0.33333333333333 0.33333333333333 0.00000000000000 24.305 > 55 60 Mg 0.66666666666667 0.33333333333333 0.00000000000000 24.305 > 55 61 Mg 0.00000000000000 0.66666666666667 0.00000000000000 24.305 > 55 62 Mg 0.33333333333333 0.66666666666667 0.00000000000000 24.305 > 55 63 Mg 0.66666666666667 0.66666666666667 0.00000000000000 24.305 > 55 64 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 55 65 Mg 0.33333333333333 0.00000000000000 0.50000000000000 24.305 > 55 66 Mg 0.66666666666667 0.00000000000000 0.50000000000000 24.305 > 55 67 Mg 0.00000000000000 0.33333333333333 0.50000000000000 24.305 > 55 68 Mg 0.33333333333333 0.33333333333333 0.50000000000000 24.305 > 55 69 Mg 0.66666666666667 0.33333333333333 0.50000000000000 24.305 > 55 70 Mg 0.00000000000000 0.66666666666667 0.50000000000000 24.305 > 55 71 Mg 0.33333333333333 0.66666666666667 0.50000000000000 24.305 > 55 72 Mg 0.66666666666667 0.66666666666667 0.50000000000000 24.305 > 55 73 As 0.16666666666667 0.00000000000000 0.39118503647188 74.922 > 73 74 As 0.50000000000000 0.00000000000000 0.39118503647188 74.922 > 73 75 As 0.83333333333333 0.00000000000000 0.39118503647188 74.922 > 73 76 As 0.16666666666667 0.33333333333333 0.39118503647188 74.922 > 73 77 As 0.50000000000000 0.33333333333333 0.39118503647188 74.922 > 73 78 As 0.83333333333333 0.33333333333333 0.39118503647188 74.922 > 73 79 As 0.16666666666667 0.66666666666667 0.39118503647188 74.922 > 73 80 As 0.50000000000000 0.66666666666667 0.39118503647188 74.922 > 73 81 As 0.83333333333333 0.66666666666667 0.39118503647188 74.922 > 73 82 As 0.16666666666667 0.00000000000000 0.89118503647188 74.922 > 73 83 As 0.50000000000000 0.00000000000000 0.89118503647188 74.922 > 73 84 As 0.83333333333333 0.00000000000000 0.89118503647188 74.922 > 73 85 As 0.16666666666667 0.33333333333333 0.89118503647188 74.922 > 73 86 As 0.50000000000000 0.33333333333333 0.89118503647188 74.922 > 73 87 As 0.83333333333333 0.33333333333333 0.89118503647188 74.922 > 73 88 As 0.16666666666667 0.66666666666667 0.89118503647188 74.922 > 73 89 As 0.50000000000000 0.66666666666667 0.89118503647188 74.922 > 73 90 As 0.83333333333333 0.66666666666667 0.89118503647188 74.922 > 73 91 As 0.00000000000000 0.16666666666667 0.10881496352812 74.922 > 91 92 As 0.33333333333333 0.16666666666667 0.10881496352812 74.922 > 91 93 As 0.66666666666667 0.16666666666667 0.10881496352812 74.922 > 91 94 As 0.00000000000000 0.50000000000000 0.10881496352812 74.922 > 91 95 As 0.33333333333333 0.50000000000000 0.10881496352812 74.922 > 91 96 As 0.66666666666667 0.50000000000000 0.10881496352812 74.922 > 91 97 As 0.00000000000000 0.83333333333333 0.10881496352812 74.922 > 91 98 As 0.33333333333333 0.83333333333333 0.10881496352812 74.922 > 91 99 As 0.66666666666667 0.83333333333333 0.10881496352812 74.922 > 91 100 As 0.00000000000000 0.16666666666667 0.60881496352812 74.922 > 91 101 As 0.33333333333333 0.16666666666667 0.60881496352812 74.922 > 91 102 As 0.66666666666667 0.16666666666667 0.60881496352812 74.922 > 91 103 As 0.00000000000000 0.50000000000000 0.60881496352812 74.922 > 91 104 As 0.33333333333333 0.50000000000000 0.60881496352812 74.922 > 91 105 As 0.66666666666667 0.50000000000000 0.60881496352812 74.922 > 91 106 As 0.00000000000000 0.83333333333333 0.60881496352812 74.922 > 91 107 As 0.33333333333333 0.83333333333333 0.60881496352812 74.922 > 91 108 As 0.66666666666667 0.83333333333333 0.60881496352812 74.922 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.8191102 0.0000000 0.0000000 0.0000000 11.8191102 0.0000000 0.0000000 0.0000000 7.1901946 -------------------------- Born effective charges -------------------------- 1 Na 1.3194380 0.0000000 0.0000000 0.0000000 1.3194380 0.0000000 0.0000000 0.0000000 1.5110135 2 Na 1.3194380 0.0000000 0.0000000 0.0000000 1.3194380 0.0000000 0.0000000 0.0000000 1.5110135 3 Mg 1.7871848 0.0000000 0.0000000 0.0000000 1.7871848 0.0000000 0.0000000 0.0000000 0.5162239 4 Mg 1.7871848 0.0000000 0.0000000 0.0000000 1.7871848 0.0000000 0.0000000 0.0000000 0.5162239 5 As -3.1066228 0.0000000 0.0000000 0.0000000 -3.1066228 0.0000000 0.0000000 0.0000000 -2.0272374 6 As -3.1066228 0.0000000 0.0000000 0.0000000 -3.1066228 0.0000000 0.0000000 0.0000000 -2.0272374 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:05:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:05:13]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.381219600000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.381219600000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.111095120000000 Atomic positions (fractional): 1 Na 0.50000000000000 0.00000000000000 0.36626868352559 22.990 2 Na 0.00000000000000 0.50000000000000 0.63373131647442 22.990 3 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 4 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 5 As 0.50000000000000 0.00000000000000 0.78237007294376 74.922 6 As 0.00000000000000 0.50000000000000 0.21762992705624 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.143658799999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.143658799999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.222190240000000 Atomic positions (fractional): 1 Na 0.16666666666667 0.00000000000000 0.18313434176279 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.18313434176279 22.990 > 1 3 Na 0.83333333333333 0.00000000000000 0.18313434176279 22.990 > 1 4 Na 0.16666666666667 0.33333333333333 0.18313434176279 22.990 > 1 5 Na 0.50000000000000 0.33333333333333 0.18313434176279 22.990 > 1 6 Na 0.83333333333333 0.33333333333333 0.18313434176279 22.990 > 1 7 Na 0.16666666666667 0.66666666666667 0.18313434176279 22.990 > 1 8 Na 0.50000000000000 0.66666666666667 0.18313434176279 22.990 > 1 9 Na 0.83333333333333 0.66666666666667 0.18313434176279 22.990 > 1 10 Na 0.16666666666667 0.00000000000000 0.68313434176279 22.990 > 1 11 Na 0.50000000000000 0.00000000000000 0.68313434176279 22.990 > 1 12 Na 0.83333333333333 0.00000000000000 0.68313434176279 22.990 > 1 13 Na 0.16666666666667 0.33333333333333 0.68313434176279 22.990 > 1 14 Na 0.50000000000000 0.33333333333333 0.68313434176279 22.990 > 1 15 Na 0.83333333333333 0.33333333333333 0.68313434176279 22.990 > 1 16 Na 0.16666666666667 0.66666666666667 0.68313434176279 22.990 > 1 17 Na 0.50000000000000 0.66666666666667 0.68313434176279 22.990 > 1 18 Na 0.83333333333333 0.66666666666667 0.68313434176279 22.990 > 1 19 Na 0.00000000000000 0.16666666666667 0.31686565823721 22.990 > 19 20 Na 0.33333333333333 0.16666666666667 0.31686565823721 22.990 > 19 21 Na 0.66666666666667 0.16666666666667 0.31686565823721 22.990 > 19 22 Na 0.00000000000000 0.50000000000000 0.31686565823721 22.990 > 19 23 Na 0.33333333333333 0.50000000000000 0.31686565823721 22.990 > 19 24 Na 0.66666666666667 0.50000000000000 0.31686565823721 22.990 > 19 25 Na 0.00000000000000 0.83333333333333 0.31686565823721 22.990 > 19 26 Na 0.33333333333333 0.83333333333333 0.31686565823721 22.990 > 19 27 Na 0.66666666666667 0.83333333333333 0.31686565823721 22.990 > 19 28 Na 0.00000000000000 0.16666666666667 0.81686565823721 22.990 > 19 29 Na 0.33333333333333 0.16666666666667 0.81686565823721 22.990 > 19 30 Na 0.66666666666667 0.16666666666667 0.81686565823721 22.990 > 19 31 Na 0.00000000000000 0.50000000000000 0.81686565823721 22.990 > 19 32 Na 0.33333333333333 0.50000000000000 0.81686565823721 22.990 > 19 33 Na 0.66666666666667 0.50000000000000 0.81686565823721 22.990 > 19 34 Na 0.00000000000000 0.83333333333333 0.81686565823721 22.990 > 19 35 Na 0.33333333333333 0.83333333333333 0.81686565823721 22.990 > 19 36 Na 0.66666666666667 0.83333333333333 0.81686565823721 22.990 > 19 37 Mg 0.16666666666667 0.16666666666667 0.00000000000000 24.305 > 37 38 Mg 0.50000000000000 0.16666666666667 0.00000000000000 24.305 > 37 39 Mg 0.83333333333333 0.16666666666667 0.00000000000000 24.305 > 37 40 Mg 0.16666666666667 0.50000000000000 0.00000000000000 24.305 > 37 41 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 37 42 Mg 0.83333333333333 0.50000000000000 0.00000000000000 24.305 > 37 43 Mg 0.16666666666667 0.83333333333333 0.00000000000000 24.305 > 37 44 Mg 0.50000000000000 0.83333333333333 0.00000000000000 24.305 > 37 45 Mg 0.83333333333333 0.83333333333333 0.00000000000000 24.305 > 37 46 Mg 0.16666666666667 0.16666666666667 0.50000000000000 24.305 > 37 47 Mg 0.50000000000000 0.16666666666667 0.50000000000000 24.305 > 37 48 Mg 0.83333333333333 0.16666666666667 0.50000000000000 24.305 > 37 49 Mg 0.16666666666667 0.50000000000000 0.50000000000000 24.305 > 37 50 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 37 51 Mg 0.83333333333333 0.50000000000000 0.50000000000000 24.305 > 37 52 Mg 0.16666666666667 0.83333333333333 0.50000000000000 24.305 > 37 53 Mg 0.50000000000000 0.83333333333333 0.50000000000000 24.305 > 37 54 Mg 0.83333333333333 0.83333333333333 0.50000000000000 24.305 > 37 55 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 55 56 Mg 0.33333333333333 0.00000000000000 0.00000000000000 24.305 > 55 57 Mg 0.66666666666667 0.00000000000000 0.00000000000000 24.305 > 55 58 Mg 0.00000000000000 0.33333333333333 0.00000000000000 24.305 > 55 59 Mg 0.33333333333333 0.33333333333333 0.00000000000000 24.305 > 55 60 Mg 0.66666666666667 0.33333333333333 0.00000000000000 24.305 > 55 61 Mg 0.00000000000000 0.66666666666667 0.00000000000000 24.305 > 55 62 Mg 0.33333333333333 0.66666666666667 0.00000000000000 24.305 > 55 63 Mg 0.66666666666667 0.66666666666667 0.00000000000000 24.305 > 55 64 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 55 65 Mg 0.33333333333333 0.00000000000000 0.50000000000000 24.305 > 55 66 Mg 0.66666666666667 0.00000000000000 0.50000000000000 24.305 > 55 67 Mg 0.00000000000000 0.33333333333333 0.50000000000000 24.305 > 55 68 Mg 0.33333333333333 0.33333333333333 0.50000000000000 24.305 > 55 69 Mg 0.66666666666667 0.33333333333333 0.50000000000000 24.305 > 55 70 Mg 0.00000000000000 0.66666666666667 0.50000000000000 24.305 > 55 71 Mg 0.33333333333333 0.66666666666667 0.50000000000000 24.305 > 55 72 Mg 0.66666666666667 0.66666666666667 0.50000000000000 24.305 > 55 73 As 0.16666666666667 0.00000000000000 0.39118503647188 74.922 > 73 74 As 0.50000000000000 0.00000000000000 0.39118503647188 74.922 > 73 75 As 0.83333333333333 0.00000000000000 0.39118503647188 74.922 > 73 76 As 0.16666666666667 0.33333333333333 0.39118503647188 74.922 > 73 77 As 0.50000000000000 0.33333333333333 0.39118503647188 74.922 > 73 78 As 0.83333333333333 0.33333333333333 0.39118503647188 74.922 > 73 79 As 0.16666666666667 0.66666666666667 0.39118503647188 74.922 > 73 80 As 0.50000000000000 0.66666666666667 0.39118503647188 74.922 > 73 81 As 0.83333333333333 0.66666666666667 0.39118503647188 74.922 > 73 82 As 0.16666666666667 0.00000000000000 0.89118503647188 74.922 > 73 83 As 0.50000000000000 0.00000000000000 0.89118503647188 74.922 > 73 84 As 0.83333333333333 0.00000000000000 0.89118503647188 74.922 > 73 85 As 0.16666666666667 0.33333333333333 0.89118503647188 74.922 > 73 86 As 0.50000000000000 0.33333333333333 0.89118503647188 74.922 > 73 87 As 0.83333333333333 0.33333333333333 0.89118503647188 74.922 > 73 88 As 0.16666666666667 0.66666666666667 0.89118503647188 74.922 > 73 89 As 0.50000000000000 0.66666666666667 0.89118503647188 74.922 > 73 90 As 0.83333333333333 0.66666666666667 0.89118503647188 74.922 > 73 91 As 0.00000000000000 0.16666666666667 0.10881496352812 74.922 > 91 92 As 0.33333333333333 0.16666666666667 0.10881496352812 74.922 > 91 93 As 0.66666666666667 0.16666666666667 0.10881496352812 74.922 > 91 94 As 0.00000000000000 0.50000000000000 0.10881496352812 74.922 > 91 95 As 0.33333333333333 0.50000000000000 0.10881496352812 74.922 > 91 96 As 0.66666666666667 0.50000000000000 0.10881496352812 74.922 > 91 97 As 0.00000000000000 0.83333333333333 0.10881496352812 74.922 > 91 98 As 0.33333333333333 0.83333333333333 0.10881496352812 74.922 > 91 99 As 0.66666666666667 0.83333333333333 0.10881496352812 74.922 > 91 100 As 0.00000000000000 0.16666666666667 0.60881496352812 74.922 > 91 101 As 0.33333333333333 0.16666666666667 0.60881496352812 74.922 > 91 102 As 0.66666666666667 0.16666666666667 0.60881496352812 74.922 > 91 103 As 0.00000000000000 0.50000000000000 0.60881496352812 74.922 > 91 104 As 0.33333333333333 0.50000000000000 0.60881496352812 74.922 > 91 105 As 0.66666666666667 0.50000000000000 0.60881496352812 74.922 > 91 106 As 0.00000000000000 0.83333333333333 0.60881496352812 74.922 > 91 107 As 0.33333333333333 0.83333333333333 0.60881496352812 74.922 > 91 108 As 0.66666666666667 0.83333333333333 0.60881496352812 74.922 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 11.8191102 0.0000000 0.0000000 0.0000000 11.8191102 0.0000000 0.0000000 0.0000000 7.1901946 -------------------------- Born effective charges -------------------------- 1 Na 1.3194380 0.0000000 0.0000000 0.0000000 1.3194380 0.0000000 0.0000000 0.0000000 1.5110135 2 Na 1.3194380 0.0000000 0.0000000 0.0000000 1.3194380 0.0000000 0.0000000 0.0000000 1.5110135 3 Mg 1.7871848 0.0000000 0.0000000 0.0000000 1.7871848 0.0000000 0.0000000 0.0000000 0.5162239 4 Mg 1.7871848 0.0000000 0.0000000 0.0000000 1.7871848 0.0000000 0.0000000 0.0000000 0.5162239 5 As -3.1066228 0.0000000 0.0000000 0.0000000 -3.1066228 0.0000000 0.0000000 0.0000000 -2.0272374 6 As -3.1066228 0.0000000 0.0000000 0.0000000 -3.1066228 0.0000000 0.0000000 0.0000000 -2.0272374 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 11 11 7 ] 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: 303, Lambda: 0.27 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: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 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 2.496 ( 0.000 0.000 0.000) 0.000 2.496 ( -0.000 0.000 -0.000) 0.000 3.308 ( 0.000 0.000 -0.000) 0.000 3.308 ( 0.000 0.000 -0.000) 0.000 3.710 ( 0.000 0.000 0.000) 0.000 3.710 ( 0.000 0.000 0.000) 0.000 4.633 ( 0.000 -0.000 -0.000) 0.000 4.955 ( 0.000 0.000 -0.000) 0.000 5.359 ( 0.000 0.000 0.000) 0.000 6.303 ( -0.000 0.000 -0.000) 0.000 6.869 ( -0.000 0.000 0.000) 0.000 6.869 ( 0.000 0.000 0.000) 0.000 8.854 ( -0.000 0.000 0.000) 0.000 8.854 ( 0.000 0.000 -0.000) 0.000 9.266 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.09 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( 23.854 0.000 0.000) 23.854 0.530 ( 25.303 0.000 0.000) 25.303 0.996 ( 46.611 0.000 0.000) 46.611 2.532 ( 3.349 0.000 0.000) 3.349 3.211 ( -2.992 0.000 0.000) 2.992 3.304 ( -0.522 0.000 0.000) 0.522 3.319 ( 0.520 0.000 0.000) 0.520 3.675 ( -3.414 0.000 0.000) 3.414 3.798 ( 8.347 0.000 0.000) 8.347 4.613 ( -1.900 0.000 0.000) 1.900 4.958 ( 0.296 0.000 0.000) 0.296 5.357 ( -0.281 0.000 0.000) 0.281 6.308 ( 0.804 0.000 0.000) 0.804 6.916 ( 4.474 0.000 0.000) 4.474 7.916 ( 7.793 0.000 0.000) 7.793 8.742 ( -10.489 0.000 0.000) 10.489 8.818 ( -3.423 0.000 0.000) 3.423 9.250 ( -1.568 0.000 0.000) 1.568 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 28.354 0.000 0.000) 28.354 1.046 ( 24.280 0.000 0.000) 24.280 1.905 ( 40.220 0.000 0.000) 40.220 2.629 ( 5.812 0.000 0.000) 5.812 3.138 ( -3.577 0.000 0.000) 3.577 3.282 ( -1.774 0.000 0.000) 1.774 3.314 ( -1.065 0.000 0.000) 1.065 3.572 ( -6.314 0.000 0.000) 6.314 4.032 ( 13.114 0.000 0.000) 13.114 4.555 ( -3.592 0.000 0.000) 3.592 4.967 ( 0.535 0.000 0.000) 0.535 5.338 ( -1.704 0.000 0.000) 1.704 6.353 ( 3.751 0.000 0.000) 3.751 7.051 ( 8.427 0.000 0.000) 8.427 8.123 ( 11.377 0.000 0.000) 11.377 8.439 ( -18.017 0.000 0.000) 18.017 8.714 ( -6.607 0.000 0.000) 6.607 9.200 ( -3.325 0.000 0.000) 3.325 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( 22.787 0.000 0.000) 22.787 1.604 ( 29.383 0.000 0.000) 29.383 2.629 ( 28.605 0.000 0.000) 28.605 2.764 ( 7.021 0.000 0.000) 7.021 3.075 ( -2.415 0.000 0.000) 2.415 3.215 ( -5.273 0.000 0.000) 5.273 3.278 ( -2.295 0.000 0.000) 2.295 3.426 ( -7.226 0.000 0.000) 7.226 4.300 ( 11.885 0.000 0.000) 11.885 4.478 ( -3.305 0.000 0.000) 3.305 4.981 ( 0.903 0.000 0.000) 0.903 5.287 ( -3.149 0.000 0.000) 3.149 6.468 ( 7.385 0.000 0.000) 7.385 7.259 ( 11.400 0.000 0.000) 11.400 8.028 ( -20.788 0.000 0.000) 20.788 8.359 ( 10.887 0.000 0.000) 10.887 8.547 ( -9.360 0.000 0.000) 9.360 9.112 ( -5.105 0.000 0.000) 5.105 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.988 ( 20.895 0.000 0.000) 20.895 2.190 ( 26.491 0.000 0.000) 26.491 2.913 ( 7.134 0.000 0.000) 7.134 3.037 ( -1.550 0.000 0.000) 1.550 3.041 ( -11.488 0.000 0.000) 11.488 3.050 ( 11.365 0.000 0.000) 11.365 3.224 ( -2.810 0.000 0.000) 2.810 3.294 ( -5.514 0.000 0.000) 5.514 4.445 ( 0.737 0.000 0.000) 0.737 4.495 ( 6.327 0.000 0.000) 6.327 5.008 ( 1.861 0.000 0.000) 1.861 5.213 ( -3.813 0.000 0.000) 3.813 6.658 ( 10.889 0.000 0.000) 10.889 7.516 ( 13.128 0.000 0.000) 13.128 7.606 ( -19.404 0.000 0.000) 19.404 8.329 ( -11.538 0.000 0.000) 11.538 8.563 ( 8.616 0.000 0.000) 8.616 8.992 ( -6.260 0.000 0.000) 6.260 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.399 ( 18.571 0.000 0.000) 18.571 2.676 ( 19.595 0.000 0.000) 19.595 2.755 ( -15.673 0.000 0.000) 15.673 2.965 ( -7.542 0.000 0.000) 7.542 3.055 ( 6.518 0.000 0.000) 6.518 3.142 ( 0.602 0.000 0.000) 0.602 3.169 ( -2.211 0.000 0.000) 2.211 3.181 ( -5.634 0.000 0.000) 5.634 4.502 ( 3.759 0.000 0.000) 3.759 4.554 ( -0.387 0.000 0.000) 0.387 5.061 ( 3.130 0.000 0.000) 3.130 5.133 ( -3.765 0.000 0.000) 3.765 6.917 ( 13.917 0.000 0.000) 13.917 7.233 ( -16.562 0.000 0.000) 16.562 7.795 ( 13.608 0.000 0.000) 13.608 8.073 ( -13.009 0.000 0.000) 13.009 8.721 ( 6.900 0.000 0.000) 6.900 8.859 ( -6.507 0.000 0.000) 6.507 ======================= Grid point 12 (7/84) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( 15.600 15.600 0.000) 22.062 0.875 ( 20.359 20.359 0.000) 28.792 1.302 ( 29.288 29.288 0.000) 41.419 2.388 ( -4.441 -4.441 0.000) 6.281 3.250 ( -3.583 -3.583 0.000) 5.068 3.340 ( 4.150 4.150 0.000) 5.870 3.370 ( 2.940 2.940 0.000) 4.157 3.757 ( 2.273 2.273 0.000) 3.214 3.783 ( 3.806 3.806 0.000) 5.383 4.597 ( -1.602 -1.602 0.000) 2.266 4.960 ( 0.203 0.203 0.000) 0.287 5.359 ( -0.031 -0.031 0.000) 0.044 6.227 ( -2.739 -2.739 0.000) 3.874 6.973 ( 3.479 3.479 0.000) 4.920 8.035 ( 9.569 9.569 0.000) 13.532 8.660 ( -9.221 -9.221 0.000) 13.040 8.719 ( -7.419 -7.419 0.000) 10.492 9.272 ( 1.557 1.557 0.000) 2.202 ======================= Grid point 13 (8/84) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( 24.689 6.112 0.000) 25.435 1.280 ( 19.668 18.613 0.000) 27.079 2.011 ( 34.463 10.903 0.000) 36.146 2.390 ( 3.701 -13.488 0.000) 13.987 3.160 ( -5.030 -6.977 0.000) 8.601 3.363 ( -0.569 12.609 0.000) 12.622 3.424 ( 2.033 6.002 0.000) 6.337 3.683 ( -5.366 9.644 0.000) 11.036 4.012 ( 13.218 -1.878 0.000) 13.351 4.546 ( -3.281 -0.946 0.000) 3.415 4.966 ( 0.411 -0.012 0.000) 0.411 5.345 ( -1.533 0.485 0.000) 1.607 6.236 ( 3.143 -7.857 0.000) 8.463 7.061 ( 5.379 -0.101 0.000) 5.380 8.271 ( 12.490 12.556 0.000) 17.710 8.361 ( -18.144 -7.599 0.000) 19.671 8.551 ( -9.335 -13.294 0.000) 16.244 9.294 ( 0.217 6.893 0.000) 6.896 ======================= Grid point 14 (9/84) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.599 ( 26.982 0.422 0.000) 26.985 1.694 ( 19.964 13.880 0.000) 24.315 2.451 ( 6.649 -16.233 0.000) 17.542 2.694 ( 24.940 3.691 0.000) 25.212 3.043 ( -6.216 -9.142 0.000) 11.055 3.352 ( 0.009 15.931 0.000) 15.931 3.447 ( -0.120 8.908 0.000) 8.909 3.549 ( -7.148 10.920 0.000) 13.052 4.281 ( 11.943 -1.813 0.000) 12.079 4.473 ( -3.195 -0.493 0.000) 3.232 4.978 ( 0.769 -0.264 0.000) 0.813 5.293 ( -3.330 0.562 0.000) 3.377 6.347 ( 7.443 -9.656 0.000) 12.192 7.201 ( 8.005 -5.429 0.000) 9.672 7.948 ( -20.820 -7.705 0.000) 22.200 8.332 ( -11.506 -16.619 0.000) 20.213 8.531 ( 12.125 14.705 0.000) 19.060 9.274 ( -2.124 11.807 0.000) 11.996 ======================= Grid point 15 (10/84) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.096 ( 18.468 9.443 0.000) 20.742 2.134 ( 23.610 -4.240 0.000) 23.988 2.572 ( 5.258 -17.527 0.000) 18.299 2.901 ( -7.537 -8.635 0.000) 11.462 3.076 ( 10.901 2.718 0.000) 11.235 3.358 ( -8.019 10.987 0.000) 13.602 3.369 ( 1.244 16.985 0.000) 17.030 3.455 ( -1.868 11.412 0.000) 11.563 4.441 ( 0.723 -0.399 0.000) 0.826 4.479 ( 6.595 -1.492 0.000) 6.762 5.002 ( 1.699 -0.562 0.000) 1.789 5.214 ( -4.152 0.067 0.000) 4.152 6.541 ( 11.247 -10.127 0.000) 15.135 7.386 ( 9.689 -10.771 0.000) 14.488 7.524 ( -19.678 -7.979 0.000) 21.234 8.083 ( -12.303 -18.597 0.000) 22.298 8.762 ( 10.046 16.625 0.000) 19.424 9.206 ( -4.426 15.634 0.000) 16.249 ======================= Grid point 16 (11/84) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.445 ( 14.758 2.420 0.000) 14.955 2.527 ( 12.408 -11.391 0.000) 16.844 2.651 ( 1.423 -13.821 0.000) 13.894 2.722 ( -9.764 -2.115 0.000) 9.991 3.182 ( 0.802 4.364 0.000) 4.437 3.213 ( -4.489 8.851 0.000) 9.924 3.382 ( 0.512 16.311 0.000) 16.319 3.413 ( -2.164 13.517 0.000) 13.689 4.497 ( 3.664 -0.458 0.000) 3.692 4.545 ( -0.085 -0.852 0.000) 0.856 5.053 ( 3.123 -0.769 0.000) 3.216 5.128 ( -4.011 -0.521 0.000) 4.045 6.811 ( 14.564 -9.764 0.000) 17.534 7.141 ( -17.196 -8.795 0.000) 19.314 7.598 ( 10.713 -15.406 0.000) 18.765 7.831 ( -11.748 -18.300 0.000) 21.746 8.948 ( 7.931 17.961 0.000) 19.634 9.094 ( -6.252 17.793 0.000) 18.859 ======================= Grid point 24 (12/84) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( 15.528 15.528 0.000) 21.960 1.673 ( 18.017 18.017 0.000) 25.479 2.198 ( -4.249 -4.249 0.000) 6.008 2.373 ( 21.925 21.925 0.000) 31.006 3.012 ( -7.108 -7.108 0.000) 10.052 3.540 ( 4.882 4.882 0.000) 6.905 3.547 ( 5.491 5.491 0.000) 7.765 3.900 ( 4.600 4.600 0.000) 6.505 3.983 ( 4.837 4.837 0.000) 6.841 4.512 ( -2.372 -2.372 0.000) 3.355 4.967 ( 0.076 0.076 0.000) 0.108 5.345 ( -0.812 -0.812 0.000) 1.149 6.126 ( -2.003 -2.003 0.000) 2.832 7.047 ( -0.645 -0.645 0.000) 0.912 8.110 ( -16.851 -16.851 0.000) 23.830 8.250 ( -14.151 -14.151 0.000) 20.012 8.574 ( 15.534 15.534 0.000) 21.968 9.429 ( 5.608 5.608 0.000) 7.930 ======================= Grid point 25 (13/84) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( 20.195 6.147 0.000) 21.110 2.031 ( 16.319 16.972 0.000) 23.545 2.173 ( 1.884 -9.787 0.000) 9.967 2.842 ( 20.755 10.447 0.000) 23.236 2.871 ( -6.372 -7.213 0.000) 9.625 3.615 ( 2.031 6.997 0.000) 7.286 3.625 ( 2.865 10.281 0.000) 10.673 3.828 ( -5.855 14.845 0.000) 15.958 4.224 ( 12.167 -3.723 0.000) 12.724 4.454 ( -2.725 -1.414 0.000) 3.070 4.971 ( 0.375 -0.391 0.000) 0.542 5.302 ( -3.370 -0.043 0.000) 3.370 6.153 ( 4.368 -7.745 0.000) 8.892 7.057 ( 1.912 -7.616 0.000) 7.852 7.705 ( -20.935 -15.848 0.000) 26.257 7.963 ( -13.852 -17.601 0.000) 22.398 8.887 ( 14.227 18.139 0.000) 23.053 9.515 ( 2.546 10.636 0.000) 10.937 ======================= Grid point 26 (14/84) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.059 ( 16.529 -2.474 0.000) 16.713 2.203 ( 3.582 -9.087 0.000) 9.768 2.396 ( 15.286 9.969 0.000) 18.249 2.760 ( -3.813 -4.199 0.000) 5.672 3.170 ( 10.416 6.334 0.000) 12.190 3.594 ( -5.216 9.972 0.000) 11.254 3.678 ( 1.798 12.613 0.000) 12.740 3.720 ( -3.066 14.060 0.000) 14.391 4.428 ( 0.859 -0.917 0.000) 1.256 4.434 ( 7.474 -2.842 0.000) 7.996 4.986 ( 1.266 -0.925 0.000) 1.568 5.214 ( -4.850 -0.207 0.000) 4.854 6.298 ( 9.518 -12.072 0.000) 15.373 7.127 ( 4.806 -13.247 0.000) 14.092 7.273 ( -20.212 -16.032 0.000) 25.798 7.681 ( -12.983 -18.780 0.000) 22.831 9.153 ( 11.255 19.495 0.000) 22.511 9.532 ( -0.919 14.869 0.000) 14.897 ======================= Grid point 27 (15/84) ======================= q-point: ( 0.45 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.274 ( 2.863 -12.960 0.000) 13.272 2.280 ( 4.011 -11.330 0.000) 12.019 2.657 ( 8.511 8.420 0.000) 11.972 2.728 ( -0.045 3.057 0.000) 3.057 3.311 ( 4.941 7.790 0.000) 9.225 3.439 ( -7.785 11.433 0.000) 13.832 3.688 ( -0.362 12.922 0.000) 12.927 3.689 ( -0.677 12.592 0.000) 12.610 4.484 ( 3.469 -0.728 0.000) 3.545 4.520 ( 0.835 -1.457 0.000) 1.679 5.031 ( 3.096 -1.290 0.000) 3.354 5.113 ( -4.631 -0.936 0.000) 4.724 6.545 ( 14.131 -14.926 0.000) 20.554 6.878 ( -17.755 -16.081 0.000) 23.955 7.254 ( 7.390 -16.779 0.000) 18.334 7.437 ( -10.343 -18.520 0.000) 21.212 9.351 ( 7.808 19.475 0.000) 20.982 9.477 ( -4.375 17.918 0.000) 18.445 ======================= Grid point 36 (16/84) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.842 ( 10.215 10.215 0.000) 14.446 2.040 ( -3.354 -3.354 0.000) 4.743 2.368 ( 15.368 15.368 0.000) 21.734 2.756 ( -3.438 -3.438 0.000) 4.862 3.099 ( 12.920 12.920 0.000) 18.271 3.727 ( 3.553 3.553 0.000) 5.025 3.794 ( 6.433 6.433 0.000) 9.097 4.121 ( 1.385 1.385 0.000) 1.959 4.135 ( 6.580 6.580 0.000) 9.305 4.417 ( -1.784 -1.784 0.000) 2.522 4.964 ( -0.215 -0.215 0.000) 0.304 5.278 ( -2.502 -2.502 0.000) 3.538 6.051 ( -1.931 -1.931 0.000) 2.731 6.920 ( -4.859 -4.859 0.000) 6.871 7.313 ( -20.743 -20.743 0.000) 29.336 7.623 ( -15.378 -15.378 0.000) 21.747 9.245 ( 15.848 15.848 0.000) 22.413 9.701 ( 7.058 7.058 0.000) 9.982 ======================= Grid point 37 (17/84) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.015 ( 0.544 -6.842 0.000) 6.864 2.026 ( 6.140 -1.145 0.000) 6.246 2.667 ( 12.991 13.636 0.000) 18.834 2.749 ( 3.002 3.267 0.000) 4.437 3.327 ( 8.640 8.198 0.000) 11.911 3.751 ( -1.638 5.273 0.000) 5.522 3.893 ( 2.623 8.012 0.000) 8.430 4.000 ( -5.874 11.176 0.000) 12.625 4.372 ( 9.260 -2.165 0.000) 9.510 4.409 ( 1.750 -0.414 0.000) 1.798 4.967 ( 0.646 -0.904 0.000) 1.111 5.198 ( -4.968 -1.520 0.000) 5.195 6.074 ( 4.193 -9.037 0.000) 9.963 6.872 ( 0.256 -10.626 0.000) 10.629 6.885 ( -19.928 -20.358 0.000) 28.488 7.323 ( -13.284 -15.794 0.000) 20.638 9.531 ( 11.576 16.424 0.000) 20.093 9.803 ( 2.720 10.956 0.000) 11.289 ======================= Grid point 38 (18/84) ======================= q-point: ( 0.45 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.047 ( 2.104 -8.566 0.000) 8.820 2.080 ( -0.354 -7.795 0.000) 7.803 2.849 ( 4.795 8.371 0.000) 9.647 2.864 ( 4.671 11.128 0.000) 12.069 3.482 ( 7.332 7.949 0.000) 10.814 3.647 ( -7.762 8.050 0.000) 11.183 3.906 ( -0.367 7.611 0.000) 7.620 3.916 ( -1.923 8.492 0.000) 8.707 4.478 ( 3.463 0.697 0.000) 3.532 4.497 ( 2.407 -0.167 0.000) 2.412 5.001 ( 2.926 -1.511 0.000) 3.293 5.088 ( -5.167 -1.478 0.000) 5.374 6.226 ( 10.501 -15.036 0.000) 18.340 6.506 ( -16.193 -18.798 0.000) 24.811 6.929 ( 5.171 -14.006 0.000) 14.930 7.083 ( -9.635 -15.428 0.000) 18.189 9.722 ( 6.746 15.791 0.000) 17.172 9.811 ( -1.930 13.938 0.000) 14.071 ======================= Grid point 48 (19/84) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.926 ( -2.019 -2.019 0.000) 2.855 1.997 ( -1.772 -1.772 0.000) 2.507 2.881 ( 8.644 8.644 0.000) 12.224 2.937 ( 11.752 11.752 0.000) 16.619 3.484 ( 6.717 6.717 0.000) 9.499 3.814 ( 0.726 0.726 0.000) 1.026 3.992 ( 1.223 1.223 0.000) 1.730 4.086 ( -3.019 -3.019 0.000) 4.270 4.421 ( 6.825 6.825 0.000) 9.653 4.442 ( 3.987 3.987 0.000) 5.638 4.953 ( -0.228 -0.228 0.000) 0.322 5.143 ( -3.814 -3.814 0.000) 5.393 5.940 ( -3.496 -3.496 0.000) 4.944 6.471 ( -18.728 -18.728 0.000) 26.486 6.712 ( -4.367 -4.367 0.000) 6.176 7.025 ( -12.752 -12.752 0.000) 18.033 9.820 ( 11.234 11.234 0.000) 15.887 9.979 ( 5.928 5.928 0.000) 8.383 ======================= Grid point 49 (20/84) ======================= q-point: ( 0.45 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.919 ( 1.054 -3.928 0.000) 4.067 1.955 ( -2.127 -4.390 0.000) 4.879 3.057 ( 6.897 11.016 0.000) 12.997 3.106 ( 3.219 11.709 0.000) 12.143 3.622 ( 7.207 5.490 0.000) 9.059 3.769 ( -5.438 3.874 0.000) 6.677 3.978 ( -1.061 -0.743 0.000) 1.296 3.995 ( -3.305 -1.416 0.000) 3.596 4.539 ( 3.827 5.297 0.000) 6.535 4.548 ( 3.527 5.217 0.000) 6.297 4.969 ( 2.198 -1.492 0.000) 2.657 5.048 ( -4.864 -2.473 0.000) 5.456 5.948 ( 4.627 -11.141 0.000) 12.064 6.134 ( -13.100 -16.201 0.000) 20.835 6.693 ( 2.407 -8.315 0.000) 8.657 6.805 ( -8.203 -11.095 0.000) 13.799 9.993 ( 5.422 10.213 0.000) 11.563 10.045 ( 0.380 8.453 0.000) 8.461 ======================= Grid point 60 (21/84) ======================= q-point: ( 0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.875 ( -0.507 -0.507 0.000) 0.717 1.891 ( -1.918 -1.918 0.000) 2.712 3.264 ( 7.493 7.493 0.000) 10.596 3.299 ( 4.967 4.967 0.000) 7.024 3.724 ( 5.112 5.112 0.000) 7.230 3.813 ( -0.300 -0.300 0.000) 0.425 3.903 ( -4.653 -4.653 0.000) 6.580 3.916 ( -3.653 -3.653 0.000) 5.167 4.656 ( 4.400 4.400 0.000) 6.223 4.663 ( 4.014 4.014 0.000) 5.676 4.948 ( -0.044 -0.044 0.000) 0.063 4.986 ( -3.189 -3.189 0.000) 4.510 5.798 ( -2.427 -2.427 0.000) 3.432 5.866 ( -8.806 -8.806 0.000) 12.453 6.592 ( -1.385 -1.385 0.000) 1.959 6.633 ( -5.260 -5.260 0.000) 7.439 10.141 ( 3.980 3.980 0.000) 5.629 10.158 ( 2.341 2.341 0.000) 3.310 ======================= Grid point 121 (22/84) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 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| 0.457 ( -0.000 -0.000 21.861) 21.861 0.457 ( 0.000 0.000 21.861) 21.861 0.939 ( 0.000 0.000 45.944) 45.944 2.451 ( 0.000 0.000 -4.369) 4.369 2.451 ( -0.000 0.000 -4.369) 4.369 3.330 ( 0.000 0.000 1.980) 1.980 3.330 ( 0.000 0.000 1.980) 1.980 3.704 ( 0.000 0.000 -0.671) 0.671 3.704 ( 0.000 0.000 -0.671) 0.671 4.577 ( 0.000 0.000 -6.255) 6.255 5.257 ( -0.000 -0.000 -8.594) 8.594 6.187 ( 0.000 0.000 3.328) 3.328 6.303 ( 0.000 0.000 0.010) 0.010 6.873 ( 0.000 0.000 0.318) 0.318 6.873 ( -0.000 -0.000 0.318) 0.318 8.852 ( 0.000 0.000 -0.228) 0.228 8.852 ( -0.000 0.000 -0.228) 0.228 9.373 ( -0.000 0.000 1.646) 1.646 ======================= Grid point 122 (23/84) ======================= q-point: ( 0.09 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( 18.816 0.000 13.894) 23.390 0.800 ( 15.984 0.000 21.640) 26.903 1.246 ( 32.124 0.000 24.863) 40.621 2.486 ( 3.317 0.000 -4.392) 5.503 2.818 ( 12.738 0.000 -22.742) 26.067 3.324 ( -0.619 0.000 1.869) 1.969 3.354 ( 0.973 0.000 1.023) 1.412 3.669 ( -3.297 0.000 -0.550) 3.343 3.814 ( 9.544 0.000 0.406) 9.553 4.475 ( -6.674 0.000 -7.593) 10.110 5.225 ( -3.048 0.000 -2.562) 3.982 5.482 ( -14.781 0.000 22.250) 26.712 6.310 ( 0.960 0.000 0.173) 0.975 6.920 ( 4.463 0.000 0.306) 4.474 7.660 ( 24.314 0.000 -17.420) 29.910 8.742 ( -10.391 0.000 -0.108) 10.392 8.816 ( -3.383 0.000 -0.189) 3.389 9.314 ( -2.846 0.000 4.523) 5.344 ======================= Grid point 123 (24/84) ======================= q-point: ( 0.18 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( 21.938 0.000 7.714) 23.255 1.157 ( 20.623 0.000 14.378) 25.140 2.004 ( 36.151 0.000 9.228) 37.310 2.582 ( 5.707 0.000 -4.482) 7.257 2.942 ( 2.101 0.000 -15.083) 15.228 3.300 ( -1.819 0.000 1.657) 2.461 3.350 ( -1.140 0.000 1.280) 1.714 3.570 ( -6.159 0.000 -0.254) 6.165 4.051 ( 12.374 0.000 1.209) 12.433 4.365 ( -3.877 0.000 -11.546) 12.179 5.166 ( -2.058 0.000 6.278) 6.607 5.360 ( -2.164 0.000 7.443) 7.751 6.354 ( 3.569 0.000 0.194) 3.574 7.054 ( 8.414 0.000 0.281) 8.419 8.025 ( 14.330 0.000 -8.537) 16.680 8.442 ( -17.803 0.000 0.203) 17.805 8.713 ( -6.544 0.000 -0.087) 6.545 9.260 ( -2.932 0.000 5.285) 6.044 ======================= Grid point 124 (25/84) ======================= q-point: ( 0.27 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( 21.566 0.000 4.606) 22.053 1.642 ( 25.158 0.000 4.251) 25.515 2.650 ( 24.540 0.000 1.794) 24.605 2.713 ( 6.631 0.000 -4.767) 8.167 2.967 ( 1.056 0.000 -8.932) 8.994 3.237 ( -4.687 0.000 1.900) 5.057 3.315 ( -2.004 0.000 2.003) 2.833 3.425 ( -7.337 0.000 -0.120) 7.338 4.287 ( 7.855 0.000 -4.117) 8.868 4.321 ( 1.734 0.000 -7.313) 7.516 5.139 ( -0.678 0.000 7.819) 7.849 5.322 ( -1.821 0.000 5.973) 6.245 6.464 ( 7.072 0.000 -0.373) 7.082 7.262 ( 11.393 0.000 0.261) 11.396 8.031 ( -20.623 0.000 0.215) 20.624 8.302 ( 12.062 0.000 -5.158) 13.119 8.548 ( -9.296 0.000 0.038) 9.296 9.181 ( -4.805 0.000 6.210) 7.852 ======================= Grid point 125 (26/84) ======================= q-point: ( 0.36 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.016 ( 20.065 0.000 2.693) 20.245 2.159 ( 23.769 0.000 -2.230) 23.873 2.836 ( 3.984 0.000 -5.795) 7.032 2.979 ( 7.466 0.000 -4.554) 8.745 2.988 ( 0.248 0.000 -4.731) 4.738 3.096 ( -7.843 0.000 3.742) 8.690 3.280 ( -1.321 0.000 2.507) 2.834 3.288 ( -5.740 0.000 -0.585) 5.770 4.343 ( 3.802 0.000 -6.789) 7.781 4.460 ( 5.064 0.000 -2.916) 5.843 5.139 ( 0.768 0.000 8.554) 8.589 5.279 ( -2.350 0.000 7.202) 7.575 6.649 ( 10.798 0.000 -0.821) 10.829 7.519 ( 13.125 0.000 0.251) 13.128 7.607 ( -19.630 0.000 0.112) 19.630 8.331 ( -11.491 0.000 0.146) 11.492 8.533 ( 10.218 0.000 -2.587) 10.540 9.060 ( -6.787 0.000 6.092) 9.120 ======================= Grid point 126 (27/84) ======================= q-point: ( 0.45 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.410 ( 17.704 0.000 1.091) 17.737 2.598 ( 17.908 0.000 -6.196) 18.949 2.738 ( -13.016 0.000 -1.674) 13.124 2.885 ( -9.593 0.000 -6.726) 11.716 3.063 ( 4.442 0.000 0.696) 4.497 3.107 ( 5.888 0.000 -1.182) 6.006 3.174 ( -5.519 0.000 -0.746) 5.569 3.224 ( -4.660 0.000 1.301) 4.838 4.442 ( 4.675 0.000 -4.399) 6.419 4.504 ( -0.760 0.000 -4.109) 4.179 5.171 ( 2.274 0.000 8.785) 9.074 5.226 ( -2.745 0.000 8.337) 8.777 6.908 ( 14.019 0.000 -0.798) 14.042 7.228 ( -16.820 0.000 -0.413) 16.825 7.798 ( 13.600 0.000 0.243) 13.602 8.075 ( -12.985 0.000 0.214) 12.987 8.730 ( 8.839 0.000 0.838) 8.879 8.904 ( -8.025 0.000 4.177) 9.047 ======================= Grid point 133 (28/84) ======================= q-point: ( 0.09 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 9.875 9.875 19.805) 24.233 0.992 ( 18.053 18.053 10.551) 27.625 1.478 ( 23.477 23.477 17.079) 37.337 2.363 ( -3.670 -3.670 -2.544) 5.780 2.992 ( 6.664 6.664 -19.685) 21.825 3.336 ( 0.275 0.275 0.483) 0.620 3.377 ( 2.452 2.452 0.794) 3.557 3.752 ( 2.329 2.329 -0.539) 3.338 3.810 ( 4.377 4.377 1.277) 6.320 4.430 ( -3.527 -3.527 -9.478) 10.711 5.204 ( -1.899 -1.899 2.472) 3.651 5.405 ( -4.070 -4.070 14.103) 15.232 6.239 ( -2.405 -2.405 1.041) 3.557 6.965 ( 3.154 3.154 -0.748) 4.523 7.880 ( 15.168 15.168 -12.347) 24.751 8.658 ( -9.212 -9.212 -0.218) 13.030 8.722 ( -7.188 -7.188 0.207) 10.168 9.328 ( 1.261 1.261 4.627) 4.959 ======================= Grid point 134 (29/84) ======================= q-point: ( 0.18 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( 18.895 4.344 12.110) 22.859 1.357 ( 17.780 17.604 7.266) 26.054 2.097 ( 31.410 9.560 7.799) 33.746 2.369 ( 3.678 -11.699 -2.019) 12.429 3.039 ( -0.772 0.541 -11.528) 11.567 3.337 ( -0.311 6.127 -0.909) 6.201 3.425 ( 1.793 5.171 -0.023) 5.473 3.685 ( -5.429 9.939 -0.046) 11.325 4.030 ( 12.441 -1.977 1.081) 12.643 4.356 ( -3.195 -0.880 -11.907) 12.359 5.164 ( -1.603 -0.267 7.493) 7.667 5.353 ( -1.663 -0.609 5.451) 5.731 6.248 ( 2.926 -7.253 1.155) 7.906 7.052 ( 5.453 -0.689 -0.863) 5.563 8.188 ( 14.375 13.643 -7.246) 21.101 8.362 ( -17.923 -7.721 0.089) 19.516 8.556 ( -9.164 -12.880 0.493) 15.815 9.351 ( 0.465 6.849 5.095) 8.548 ======================= Grid point 135 (30/84) ======================= q-point: ( 0.27 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.636 ( 23.491 0.288 4.046) 23.839 1.737 ( 18.610 13.340 4.077) 23.257 2.446 ( 5.760 -15.052 -0.860) 16.140 2.704 ( 22.660 4.360 0.814) 23.090 2.997 ( -2.963 -5.164 -4.929) 7.730 3.324 ( -0.676 11.649 -1.881) 11.819 3.446 ( -0.099 7.915 -0.347) 7.923 3.552 ( -6.860 11.302 0.165) 13.222 4.271 ( 9.159 -1.601 -2.783) 9.705 4.315 ( 0.645 -0.537 -8.714) 8.755 5.140 ( -0.705 0.069 8.597) 8.626 5.317 ( -1.942 -0.473 4.655) 5.066 6.352 ( 7.029 -9.035 0.475) 11.457 7.193 ( 8.092 -5.960 -0.694) 10.074 7.951 ( -20.796 -7.784 0.252) 22.206 8.342 ( -11.311 -16.193 0.837) 19.770 8.477 ( 13.197 14.948 -4.827) 20.516 9.336 ( -2.081 11.513 5.545) 12.947 ======================= Grid point 136 (31/84) ======================= q-point: ( 0.36 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.096 ( 18.484 1.400 -0.627) 18.548 2.134 ( 20.812 4.175 1.381) 21.271 2.558 ( 4.668 -15.663 -1.284) 16.394 2.910 ( -5.234 -6.986 0.531) 8.745 3.030 ( 8.431 2.992 -4.317) 9.933 3.320 ( 0.421 14.573 -3.714) 15.045 3.353 ( -8.149 9.937 -0.686) 12.869 3.474 ( -1.334 11.349 0.470) 11.437 4.339 ( 3.861 -0.374 -6.746) 7.782 4.448 ( 5.428 -1.130 -2.690) 6.162 5.137 ( 0.508 -0.196 9.003) 9.019 5.271 ( -2.483 -0.766 6.341) 6.852 6.539 ( 11.028 -9.636 -0.191) 14.646 7.380 ( 9.461 -11.176 -0.537) 14.652 7.526 ( -19.442 -8.026 0.192) 21.035 8.094 ( -12.328 -18.245 1.008) 22.042 8.733 ( 11.444 16.592 -2.537) 20.315 9.262 ( -5.032 15.086 5.076) 16.694 ======================= Grid point 137 (32/84) ======================= q-point: ( 0.45 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.421 ( 12.936 -2.081 -2.242) 13.293 2.527 ( 15.530 -2.813 0.017) 15.782 2.596 ( -2.638 -11.509 -3.277) 12.254 2.768 ( -8.432 -4.962 2.527) 10.104 3.117 ( 1.874 5.775 -5.064) 7.906 3.193 ( -6.200 7.954 -1.697) 10.227 3.351 ( 2.796 14.035 -2.535) 14.533 3.424 ( -3.543 12.149 -0.650) 12.672 4.439 ( 4.699 -0.216 -4.190) 6.300 4.499 ( -0.507 -0.437 -3.808) 3.866 5.164 ( 2.051 -0.680 8.887) 9.146 5.216 ( -2.717 -0.903 8.006) 8.502 6.806 ( 14.526 -9.444 -0.427) 17.331 7.137 ( -17.283 -8.701 -0.336) 19.353 7.600 ( 10.996 -15.540 0.143) 19.038 7.839 ( -12.027 -18.151 0.725) 21.787 8.951 ( 9.569 17.608 0.399) 20.044 9.130 ( -7.569 17.209 3.255) 19.079 ======================= Grid point 145 (33/84) ======================= q-point: ( 0.18 0.18 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( 12.827 12.827 8.019) 19.833 1.731 ( 17.015 17.015 5.436) 24.670 2.205 ( -3.500 -3.500 0.549) 4.980 2.422 ( 19.881 19.881 3.979) 28.397 2.976 ( -4.552 -4.552 -3.811) 7.481 3.473 ( 5.327 5.327 -5.554) 9.359 3.529 ( 4.469 4.469 -1.013) 6.401 3.897 ( 4.630 4.630 -0.333) 6.556 4.005 ( 4.395 4.395 1.245) 6.339 4.327 ( -1.816 -1.816 -12.326) 12.591 5.153 ( -0.763 -0.763 9.485) 9.546 5.336 ( -1.034 -1.034 2.175) 2.621 6.145 ( -1.990 -1.990 1.752) 3.315 7.033 ( -0.553 -0.553 -1.231) 1.458 8.109 ( -16.821 -16.821 -0.141) 23.789 8.263 ( -13.982 -13.982 1.153) 19.806 8.511 ( 16.226 16.226 -5.685) 23.640 9.488 ( 5.694 5.694 5.267) 9.622 ======================= Grid point 146 (34/84) ======================= q-point: ( 0.27 0.18 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.693 ( 18.216 5.873 3.424) 19.443 2.063 ( 14.887 16.459 2.995) 22.394 2.193 ( 2.315 -8.716 1.810) 9.198 2.800 ( 7.894 -0.617 -3.342) 8.595 2.921 ( 5.819 4.634 3.479) 8.212 3.551 ( 2.447 9.023 -6.217) 11.227 3.598 ( 1.833 6.417 -1.700) 6.887 3.837 ( -5.254 14.955 0.522) 15.860 4.222 ( 10.995 -3.134 -0.769) 11.459 4.297 ( -0.398 -1.271 -10.545) 10.629 5.137 ( -0.703 -0.469 10.266) 10.300 5.304 ( -2.115 -0.773 1.870) 2.927 6.167 ( 3.956 -7.536 1.309) 8.612 7.047 ( 2.062 -7.403 -0.941) 7.743 7.705 ( -20.905 -15.954 -0.007) 26.297 7.977 ( -13.835 -17.568 1.271) 22.398 8.837 ( 14.942 18.302 -4.483) 24.049 9.573 ( 2.307 10.472 5.205) 11.920 ======================= Grid point 147 (35/84) ======================= q-point: ( 0.36 0.18 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.061 ( 15.712 -0.767 0.526) 15.739 2.232 ( 4.079 -8.398 2.731) 9.727 2.395 ( 13.688 9.708 -0.051) 16.781 2.768 ( -3.198 -5.553 0.434) 6.423 3.149 ( 8.561 8.052 -1.790) 11.888 3.568 ( -4.436 9.611 -3.604) 11.182 3.590 ( 0.514 10.541 -5.398) 11.853 3.740 ( -3.524 14.025 -0.151) 14.462 4.329 ( 4.185 -0.529 -6.432) 7.691 4.414 ( 6.625 -2.108 -1.886) 7.203 5.128 ( 0.019 -0.712 10.091) 10.116 5.251 ( -2.882 -1.058 4.276) 5.264 6.304 ( 9.183 -11.889 0.523) 15.032 7.120 ( 4.824 -13.008 -0.676) 13.890 7.274 ( -20.082 -16.117 0.005) 25.750 7.694 ( -13.160 -18.950 1.151) 23.100 9.122 ( 12.372 19.363 -2.772) 23.144 9.579 ( -1.715 14.476 4.258) 15.186 ======================= Grid point 148 (36/84) ======================= q-point: ( 0.45 0.18 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.282 ( 5.237 -8.626 1.004) 10.141 2.311 ( 2.424 -11.670 2.770) 12.237 2.631 ( 8.074 7.294 -2.414) 11.146 2.721 ( -1.706 1.020 -0.631) 2.085 3.277 ( 5.329 9.336 -2.845) 11.120 3.418 ( -8.118 11.529 -1.916) 14.230 3.617 ( 2.004 11.226 -5.340) 12.592 3.674 ( -3.178 11.498 -3.026) 12.307 4.435 ( 4.794 -0.017 -3.433) 5.896 4.487 ( 0.325 -0.545 -2.798) 2.869 5.144 ( 1.579 -1.238 9.143) 9.361 5.191 ( -2.757 -1.423 7.170) 7.812 6.545 ( 13.987 -14.807 0.068) 20.369 6.876 ( -17.687 -15.974 -0.110) 23.834 7.253 ( 7.694 -16.817 -0.086) 18.494 7.444 ( -10.720 -18.711 0.611) 21.573 9.347 ( 9.219 19.108 -0.331) 21.219 9.502 ( -5.660 17.442 2.273) 18.478 ======================= Grid point 157 (37/84) ======================= q-point: ( 0.27 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.872 ( 10.442 10.442 2.973) 15.063 2.076 ( -2.792 -2.792 3.399) 5.210 2.388 ( 14.510 14.510 1.842) 20.603 2.722 ( -3.290 -3.290 -2.861) 5.463 3.136 ( 11.560 11.560 2.800) 16.586 3.693 ( 4.857 4.857 -8.496) 10.926 3.703 ( 3.456 3.456 -2.233) 5.374 4.132 ( 6.543 6.543 -0.322) 9.259 4.142 ( 1.517 1.517 0.564) 2.218 4.277 ( 0.290 0.290 -9.457) 9.466 5.122 ( -0.818 -0.818 11.095) 11.156 5.279 ( -1.833 -1.833 0.905) 2.746 6.064 ( -2.193 -2.193 1.228) 3.335 6.916 ( -4.575 -4.575 -0.368) 6.481 7.313 ( -20.746 -20.746 -0.058) 29.340 7.634 ( -15.569 -15.569 1.062) 22.043 9.201 ( 16.242 16.242 -4.024) 23.320 9.752 ( 6.591 6.591 4.655) 10.419 ======================= Grid point 158 (38/84) ======================= q-point: ( 0.36 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.057 ( 1.244 -5.504 4.021) 6.929 2.069 ( 6.342 -0.267 4.006) 7.506 2.652 ( 9.622 11.969 -1.892) 15.473 2.717 ( 4.115 2.026 -2.220) 5.096 3.334 ( 7.366 8.861 0.268) 11.526 3.724 ( -1.902 5.518 -3.910) 7.025 3.761 ( 2.054 5.661 -8.540) 10.450 4.011 ( -6.786 10.331 -1.599) 12.463 4.328 ( 5.855 0.980 -4.472) 7.433 4.376 ( 8.368 -0.482 -0.280) 8.387 5.109 ( -0.370 -1.112 10.742) 10.806 5.226 ( -3.157 -1.476 3.001) 4.599 6.080 ( 3.813 -9.188 0.532) 9.962 6.871 ( 0.150 -10.301 -0.038) 10.302 6.884 ( -19.776 -20.399 -0.089) 28.412 7.331 ( -13.501 -16.058 0.673) 20.990 9.500 ( 12.407 16.504 -2.877) 20.847 9.840 ( 1.818 10.386 3.373) 11.070 ======================= Grid point 159 (39/84) ======================= q-point: ( 0.45 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.093 ( 2.281 -8.083 4.468) 9.513 2.129 ( -0.351 -6.930 4.723) 8.393 2.790 ( 5.438 7.603 -5.183) 10.688 2.833 ( 2.558 9.568 -3.220) 10.414 3.471 ( 6.827 8.551 -1.189) 11.006 3.624 ( -7.079 7.869 -2.702) 10.924 3.803 ( 2.558 6.315 -6.957) 9.738 3.882 ( -5.171 7.778 -4.450) 10.346 4.452 ( 4.866 2.179 -1.762) 5.615 4.488 ( 1.871 1.171 -0.911) 2.388 5.115 ( 1.166 -1.522 9.338) 9.533 5.159 ( -2.960 -1.632 6.492) 7.319 6.226 ( 10.347 -15.206 0.000) 18.393 6.504 ( -16.186 -18.926 -0.128) 24.904 6.929 ( 5.229 -13.854 0.060) 14.808 7.086 ( -9.811 -15.547 0.281) 18.386 9.711 ( 7.923 15.547 -0.941) 17.475 9.826 ( -3.133 13.446 1.357) 13.872 ======================= Grid point 169 (40/84) ======================= q-point: ( 0.36 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.973 ( -2.031 -2.031 4.596) 5.420 2.057 ( -1.720 -1.720 5.694) 6.192 2.804 ( 7.824 7.824 -6.750) 12.961 2.916 ( 10.479 10.479 -2.166) 14.977 3.490 ( 6.039 6.039 -0.387) 8.550 3.806 ( 1.730 1.730 -0.672) 2.537 3.813 ( 0.358 0.358 -12.746) 12.756 4.077 ( -3.566 -3.566 -3.720) 6.266 4.416 ( 6.826 6.826 -0.452) 9.664 4.438 ( 6.174 6.174 0.674) 8.758 5.088 ( -0.780 -0.780 10.533) 10.591 5.184 ( -2.656 -2.656 3.989) 5.479 5.940 ( -3.810 -3.810 0.047) 5.389 6.468 ( -18.854 -18.854 -0.290) 26.665 6.716 ( -4.313 -4.313 0.375) 6.111 7.028 ( -12.897 -12.897 0.276) 18.242 9.794 ( 11.678 11.678 -2.398) 16.689 10.002 ( 5.118 5.118 2.062) 7.525 ======================= Grid point 170 (41/84) ======================= q-point: ( 0.45 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.966 ( 1.119 -4.216 4.550) 6.302 2.008 ( -2.574 -4.750 5.087) 7.421 2.977 ( 7.411 10.000 -7.175) 14.367 3.051 ( 1.419 10.468 -5.210) 11.779 3.609 ( 6.178 4.561 -2.654) 8.125 3.739 ( -5.515 3.263 -5.953) 8.747 3.868 ( 3.342 0.272 -4.103) 5.299 3.963 ( -5.778 -0.057 -3.156) 6.584 4.541 ( 4.330 6.109 -0.229) 7.491 4.557 ( 3.227 5.333 0.676) 6.269 5.084 ( 0.682 -1.388 9.468) 9.594 5.122 ( -2.859 -1.950 6.767) 7.600 5.943 ( 4.470 -11.427 -0.459) 12.279 6.129 ( -13.179 -16.446 -0.510) 21.081 6.696 ( 2.297 -8.280 0.270) 8.597 6.807 ( -8.199 -11.140 0.134) 13.832 9.980 ( 6.198 10.178 -1.229) 11.979 10.050 ( -0.533 7.954 0.403) 7.982 ======================= Grid point 181 (42/84) ======================= q-point: ( 0.45 0.45 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.916 ( -0.699 -0.699 3.931) 4.054 1.934 ( -2.324 -2.324 4.149) 5.293 3.167 ( 7.138 7.138 -8.387) 13.125 3.214 ( 3.555 3.555 -7.575) 9.091 3.676 ( 2.896 2.896 -7.486) 8.533 3.746 ( -2.773 -2.773 -12.036) 12.658 3.869 ( 1.195 1.195 4.604) 4.905 3.917 ( -3.060 -3.060 1.907) 4.729 4.661 ( 4.116 4.116 -0.206) 5.824 4.667 ( 3.662 3.662 0.566) 5.210 5.063 ( -0.347 -0.347 9.545) 9.558 5.080 ( -1.856 -1.856 8.255) 8.662 5.787 ( -2.603 -2.603 -0.964) 3.805 5.856 ( -8.977 -8.977 -0.954) 12.731 6.594 ( -1.459 -1.459 0.204) 2.073 6.635 ( -5.243 -5.243 0.101) 7.415 10.129 ( 4.188 4.188 -1.073) 6.020 10.153 ( 1.933 1.933 -0.477) 2.775 ======================= Grid point 242 (43/84) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 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| 0.858 ( -0.000 -0.000 17.389) 17.389 0.858 ( -0.000 -0.000 17.389) 17.389 1.823 ( -0.000 -0.000 41.208) 41.208 2.335 ( 0.000 0.000 -6.608) 6.608 2.335 ( 0.000 -0.000 -6.608) 6.608 3.379 ( 0.000 -0.000 2.637) 2.637 3.379 ( 0.000 0.000 2.637) 2.637 3.685 ( 0.000 0.000 -1.134) 1.134 3.685 ( -0.000 -0.000 -1.134) 1.134 4.341 ( 0.000 0.000 -17.534) 17.534 5.097 ( -0.000 -0.000 -5.796) 5.796 6.255 ( -0.000 -0.000 2.996) 2.996 6.304 ( -0.000 0.000 0.012) 0.012 6.881 ( 0.000 0.000 0.397) 0.397 6.881 ( 0.000 0.000 0.397) 0.397 8.846 ( -0.000 -0.000 -0.285) 0.285 8.846 ( 0.000 0.000 -0.285) 0.285 9.412 ( 0.000 0.000 1.962) 1.962 ======================= Grid point 243 (44/84) ======================= q-point: ( 0.09 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( 12.343 0.000 14.549) 19.080 1.171 ( 21.596 0.000 15.942) 26.842 1.864 ( 7.225 0.000 32.151) 32.953 2.370 ( 3.298 0.000 -6.599) 7.377 2.466 ( 9.247 0.000 -12.998) 15.952 3.370 ( -0.903 0.000 2.449) 2.610 3.373 ( -0.776 0.000 0.853) 1.153 3.653 ( -2.998 0.000 -0.949) 3.145 3.815 ( 10.814 0.000 0.025) 10.814 4.274 ( -5.039 0.000 -13.118) 14.053 5.098 ( 0.232 0.000 -6.450) 6.454 5.851 ( -18.411 0.000 12.729) 22.383 6.315 ( 1.307 0.000 0.308) 1.343 6.927 ( 4.438 0.000 0.383) 4.455 7.384 ( 27.052 0.000 -9.546) 28.687 8.739 ( -10.118 0.000 -0.165) 10.119 8.812 ( -3.295 0.000 -0.236) 3.304 9.398 ( -0.873 0.000 3.602) 3.706 ======================= Grid point 244 (45/84) ======================= q-point: ( 0.18 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( 17.700 0.000 10.093) 20.375 1.508 ( 12.244 0.000 19.239) 22.805 2.224 ( 24.236 0.000 10.558) 26.436 2.465 ( 5.652 0.000 -6.561) 8.660 2.636 ( 6.825 0.000 -13.884) 15.470 3.339 ( -2.113 0.000 2.009) 2.915 3.350 ( -1.303 0.000 -1.219) 1.785 3.562 ( -5.742 0.000 -0.485) 5.763 4.038 ( 8.261 0.000 -3.251) 8.878 4.206 ( 0.428 0.000 -3.342) 3.369 5.114 ( 1.525 0.000 -6.021) 6.211 5.615 ( -6.177 0.000 12.089) 13.576 6.361 ( 3.213 0.000 0.384) 3.236 7.061 ( 8.384 0.000 0.351) 8.391 7.841 ( 18.034 0.000 -8.545) 19.956 8.446 ( -17.383 0.000 0.232) 17.384 8.711 ( -6.403 0.000 -0.109) 6.404 9.378 ( -1.425 0.000 5.679) 5.855 ======================= Grid point 245 (46/84) ======================= q-point: ( 0.27 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( 18.886 0.000 6.713) 20.044 1.791 ( 15.760 0.000 10.632) 19.011 2.594 ( 6.444 0.000 -6.469) 9.131 2.679 ( 16.959 0.000 -0.591) 16.969 2.760 ( 5.581 0.000 -9.992) 11.445 3.277 ( -4.041 0.000 1.845) 4.443 3.318 ( -1.885 0.000 -1.985) 2.738 3.422 ( -7.504 0.000 -0.167) 7.505 4.141 ( 4.445 0.000 -4.057) 6.018 4.303 ( 6.055 0.000 0.177) 6.058 5.167 ( 3.485 0.000 -2.125) 4.082 5.533 ( -2.673 0.000 10.923) 11.245 6.456 ( 6.262 0.000 -0.318) 6.270 7.268 ( 11.375 0.000 0.324) 11.380 8.036 ( -19.255 0.000 0.304) 19.258 8.184 ( 13.447 0.000 -5.774) 14.634 8.548 ( -9.153 0.000 0.047) 9.153 9.324 ( -4.065 0.000 7.074) 8.159 ======================= Grid point 246 (47/84) ======================= q-point: ( 0.36 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.089 ( 18.049 0.000 4.198) 18.531 2.145 ( 17.569 0.000 1.707) 17.652 2.713 ( 4.159 0.000 -6.078) 7.365 2.838 ( 0.782 0.000 -9.425) 9.457 2.921 ( 7.708 0.000 -1.516) 7.856 3.164 ( -6.581 0.000 2.864) 7.177 3.272 ( -2.611 0.000 -3.055) 4.018 3.272 ( -6.406 0.000 -0.921) 6.472 4.257 ( 6.132 0.000 -1.259) 6.260 4.400 ( 3.069 0.000 -2.816) 4.165 5.250 ( 4.342 0.000 3.242) 5.419 5.481 ( -2.566 0.000 10.387) 10.700 6.629 ( 10.480 0.000 -1.062) 10.534 7.525 ( 13.119 0.000 0.313) 13.122 7.612 ( -20.125 0.000 0.335) 20.128 8.334 ( -11.387 0.000 0.182) 11.388 8.475 ( 13.721 0.000 -2.878) 14.019 9.201 ( -7.821 0.000 7.039) 10.522 ======================= Grid point 247 (48/84) ======================= q-point: ( 0.45 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.440 ( 15.393 0.000 1.766) 15.494 2.490 ( 15.003 0.000 -3.613) 15.431 2.694 ( -7.545 0.000 -2.426) 7.925 2.746 ( -9.121 0.000 -6.540) 11.223 3.073 ( 7.029 0.000 -2.118) 7.341 3.081 ( 0.502 0.000 1.026) 1.142 3.154 ( -5.127 0.000 -1.159) 5.256 3.199 ( -4.748 0.000 -3.342) 5.807 4.368 ( 4.231 0.000 -2.547) 4.939 4.424 ( -0.880 0.000 -3.414) 3.526 5.340 ( 4.208 0.000 7.323) 8.446 5.420 ( -3.409 0.000 9.472) 10.067 6.888 ( 14.333 0.000 -1.068) 14.373 7.219 ( -17.508 0.000 -0.415) 17.513 7.804 ( 13.583 0.000 0.302) 13.587 8.081 ( -12.932 0.000 0.266) 12.935 8.752 ( 12.900 0.000 1.193) 12.955 9.003 ( -11.081 0.000 4.962) 12.142 ======================= Grid point 254 (49/84) ======================= q-point: ( 0.09 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( 14.613 14.613 12.651) 24.231 1.262 ( 11.144 11.144 16.789) 23.027 1.920 ( 8.147 8.147 23.786) 26.429 2.288 ( -1.919 -1.919 -4.616) 5.355 2.631 ( 8.906 8.906 -14.875) 19.491 3.347 ( -1.037 -1.037 0.411) 1.522 3.401 ( 1.392 1.392 1.471) 2.458 3.736 ( 2.471 2.471 -0.964) 3.626 3.826 ( 5.020 5.020 0.645) 7.128 4.232 ( -3.331 -3.331 -10.893) 11.868 5.102 ( 0.422 0.422 -6.805) 6.831 5.737 ( -8.478 -8.478 13.430) 18.004 6.263 ( -1.661 -1.661 1.178) 2.628 6.948 ( 2.414 2.414 -0.849) 3.518 7.648 ( 18.934 18.934 -9.353) 28.363 8.653 ( -9.193 -9.193 -0.274) 13.004 8.726 ( -6.663 -6.663 0.162) 9.424 9.424 ( 2.151 2.151 4.381) 5.334 ======================= Grid point 255 (50/84) ======================= q-point: ( 0.18 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( 12.964 7.754 13.999) 20.596 1.557 ( 12.610 9.751 13.376) 20.809 2.264 ( 20.872 4.142 6.059) 22.125 2.313 ( 5.091 -6.859 -3.021) 9.061 2.778 ( 5.318 6.968 -12.102) 14.943 3.329 ( -0.855 1.301 -0.370) 1.600 3.422 ( 0.546 4.306 -0.194) 4.345 3.680 ( -5.095 10.162 -0.218) 11.370 4.018 ( 8.744 -1.743 -2.901) 9.376 4.184 ( 0.361 -1.990 -4.168) 4.632 5.121 ( 1.637 0.732 -6.022) 6.283 5.591 ( -5.067 -2.284 12.021) 13.244 6.276 ( 2.562 -6.005 1.437) 6.685 7.031 ( 5.602 -1.998 -1.040) 6.038 8.029 ( 17.102 15.301 -7.539) 24.154 8.364 ( -17.533 -8.032 0.058) 19.286 8.567 ( -8.816 -11.977 0.530) 14.881 9.467 ( 1.407 6.945 5.654) 9.066 ======================= Grid point 256 (51/84) ======================= q-point: ( 0.27 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.777 ( 15.847 -0.112 10.007) 18.743 1.843 ( 15.332 11.758 6.001) 20.232 2.409 ( 5.822 -10.674 -2.624) 12.438 2.693 ( 15.654 0.988 -4.489) 16.315 2.868 ( 3.896 4.733 -5.185) 8.029 3.299 ( -2.220 4.609 -0.672) 5.159 3.416 ( -1.542 6.330 -2.704) 7.054 3.556 ( -6.440 11.675 0.186) 13.334 4.132 ( 4.655 -0.779 -4.418) 6.464 4.280 ( 6.504 -2.173 -0.341) 6.865 5.174 ( 3.322 0.665 -2.113) 3.993 5.515 ( -2.731 -1.728 10.783) 11.257 6.364 ( 6.050 -7.675 0.674) 9.796 7.177 ( 8.345 -7.116 -0.799) 10.996 7.957 ( -20.706 -8.030 0.330) 22.211 8.361 ( -10.875 -15.173 0.892) 18.690 8.366 ( 15.290 15.327 -5.488) 22.334 9.465 ( -1.876 10.904 6.445) 12.804 ======================= Grid point 257 (52/84) ======================= q-point: ( 0.36 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.103 ( 14.918 -1.227 2.183) 15.126 2.187 ( 17.238 6.823 3.291) 18.828 2.526 ( 4.663 -11.226 -1.671) 12.270 2.859 ( 0.944 -3.400 -7.975) 8.721 2.964 ( 4.645 4.684 0.173) 6.599 3.252 ( -1.364 8.530 -2.648) 9.035 3.326 ( -7.245 8.034 -1.992) 11.000 3.448 ( -3.728 11.035 -2.651) 11.946 4.254 ( 6.430 -0.306 -1.307) 6.569 4.390 ( 3.700 -0.955 -2.903) 4.799 5.252 ( 3.988 0.123 3.227) 5.131 5.463 ( -2.483 -1.740 10.166) 10.608 6.534 ( 10.433 -8.511 -0.293) 13.468 7.370 ( 9.749 -12.000 -0.345) 15.464 7.529 ( -19.666 -8.243 0.095) 21.324 8.117 ( -12.341 -17.435 1.087) 21.388 8.676 ( 14.458 16.452 -2.835) 22.085 9.381 ( -6.272 13.919 5.997) 16.402 ======================= Grid point 258 (53/84) ======================= q-point: ( 0.45 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.379 ( 11.094 -3.768 -1.332) 11.792 2.496 ( 6.567 -0.884 -2.806) 7.196 2.583 ( 4.973 -5.800 1.793) 7.848 2.783 ( -7.841 -2.857 -1.614) 8.501 3.038 ( 3.869 5.289 -1.614) 6.749 3.159 ( -7.560 7.385 -1.505) 10.675 3.281 ( 3.580 10.335 -4.077) 11.672 3.369 ( -4.254 10.057 -4.406) 11.774 4.370 ( 4.354 0.186 -2.408) 4.978 4.424 ( -0.573 0.028 -3.269) 3.318 5.334 ( 3.809 -0.638 7.289) 8.249 5.406 ( -3.101 -1.342 9.319) 9.913 6.795 ( 14.505 -8.738 -0.631) 16.946 7.130 ( -17.649 -8.526 -0.333) 19.603 7.604 ( 11.663 -15.821 0.206) 19.656 7.856 ( -12.546 -17.775 0.851) 21.773 8.962 ( 13.030 16.782 0.622) 21.256 9.207 ( -10.313 15.943 3.927) 19.389 ======================= Grid point 266 (54/84) ======================= q-point: ( 0.18 0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.590 ( 7.545 7.545 14.452) 17.964 1.866 ( 14.659 14.659 7.198) 21.945 2.213 ( -1.423 -1.423 0.051) 2.013 2.462 ( 12.637 12.637 -2.521) 18.049 2.882 ( 4.087 4.087 -3.659) 6.841 3.383 ( 2.971 2.971 -3.054) 5.194 3.505 ( 3.356 3.356 -1.177) 4.890 3.887 ( 4.763 4.763 -0.534) 6.757 3.999 ( 3.422 3.422 -2.320) 5.366 4.139 ( -1.353 -1.353 -4.983) 5.338 5.147 ( 1.750 1.750 -4.992) 5.572 5.529 ( -3.308 -3.308 11.277) 12.209 6.186 ( -1.941 -1.941 2.119) 3.467 7.004 ( -0.360 -0.360 -1.519) 1.602 8.105 ( -16.754 -16.754 -0.178) 23.694 8.290 ( -13.627 -13.627 1.314) 19.316 8.380 ( 17.420 17.420 -6.417) 25.458 9.609 ( 5.981 5.981 6.008) 10.375 ======================= Grid point 267 (55/84) ======================= q-point: ( 0.27 0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.811 ( 13.158 4.289 8.279) 16.127 2.137 ( 11.788 14.816 3.968) 19.345 2.235 ( 3.437 -5.541 2.122) 6.856 2.689 ( 6.875 -1.593 -8.185) 10.808 2.992 ( 6.846 8.391 3.363) 11.339 3.424 ( 0.754 5.761 -5.542) 8.030 3.547 ( 0.339 5.941 -3.232) 6.772 3.841 ( -5.383 14.482 -0.215) 15.451 4.115 ( 4.705 -0.464 -4.995) 6.878 4.215 ( 8.154 -4.022 -1.365) 9.194 5.194 ( 2.779 1.338 -1.553) 3.453 5.465 ( -2.767 -2.900 10.201) 10.960 6.199 ( 3.074 -7.129 1.651) 7.937 7.024 ( 2.451 -6.968 -1.133) 7.473 7.705 ( -20.835 -16.162 -0.025) 26.369 8.007 ( -13.803 -17.469 1.461) 22.312 8.733 ( 16.426 18.559 -5.219) 25.327 9.694 ( 1.863 10.123 6.039) 11.934 ======================= Grid point 268 (56/84) ======================= q-point: ( 0.36 0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.096 ( 13.128 1.495 3.086) 13.568 2.304 ( 5.211 -6.690 4.210) 9.467 2.394 ( 10.208 9.132 0.008) 13.697 2.746 ( -0.374 -5.869 -3.461) 6.824 3.126 ( 5.257 10.006 0.358) 11.309 3.429 ( 0.344 6.963 -7.470) 10.218 3.513 ( -3.595 9.036 -4.256) 10.616 3.708 ( -6.769 13.304 -2.376) 15.115 4.249 ( 7.341 0.022 -1.329) 7.460 4.365 ( 5.570 -1.209 -2.797) 6.349 5.256 ( 2.980 0.274 3.369) 4.506 5.414 ( -2.221 -2.801 9.528) 10.176 6.316 ( 8.371 -11.454 0.648) 14.202 7.105 ( 5.211 -12.625 -0.649) 13.673 7.273 ( -20.123 -16.217 -0.094) 25.844 7.721 ( -13.498 -19.266 1.341) 23.563 9.058 ( 14.782 19.003 -3.214) 24.289 9.679 ( -3.362 13.619 5.007) 14.895 ======================= Grid point 269 (57/84) ======================= q-point: ( 0.45 0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.314 ( 7.272 -2.638 2.015) 7.994 2.382 ( 0.951 -7.926 3.952) 8.907 2.578 ( 7.299 4.038 -2.377) 8.673 2.697 ( -4.118 -3.085 -1.939) 5.498 3.231 ( 5.823 11.172 -1.008) 12.639 3.373 ( -6.993 10.135 -2.260) 12.519 3.488 ( 3.121 9.882 -7.027) 12.521 3.580 ( -5.414 10.229 -5.548) 12.834 4.380 ( 4.726 0.947 -1.930) 5.192 4.429 ( 0.301 0.633 -2.711) 2.800 5.315 ( 2.749 -1.054 7.231) 7.807 5.368 ( -2.316 -2.167 8.916) 9.464 6.547 ( 13.661 -14.494 0.022) 19.917 6.874 ( -17.630 -15.784 -0.132) 23.664 7.251 ( 8.413 -16.901 -0.058) 18.879 7.459 ( -11.496 -19.125 0.772) 22.327 9.340 ( 12.229 18.266 -0.315) 21.984 9.556 ( -8.360 16.395 2.732) 18.605 ======================= Grid point 278 (58/84) ======================= q-point: ( 0.27 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.961 ( 9.663 9.663 5.758) 14.829 2.165 ( -1.207 -1.207 4.955) 5.241 2.428 ( 12.207 12.207 1.688) 17.345 2.650 ( -1.561 -1.561 -4.519) 5.029 3.184 ( 8.704 8.704 1.851) 12.447 3.507 ( 2.223 2.223 -8.986) 9.520 3.647 ( 3.308 3.308 -2.922) 5.516 4.080 ( -1.780 -1.780 -4.841) 5.456 4.124 ( 6.466 6.466 -0.421) 9.153 4.174 ( 5.587 5.587 -1.842) 8.113 5.228 ( 1.757 1.757 0.542) 2.543 5.404 ( -2.772 -2.772 9.297) 10.090 6.094 ( -2.771 -2.771 1.505) 4.198 6.907 ( -3.937 -3.937 -0.455) 5.587 7.311 ( -20.753 -20.753 -0.076) 29.349 7.659 ( -15.962 -15.962 1.252) 22.608 9.106 ( 17.058 17.058 -4.772) 24.591 9.861 ( 5.627 5.627 5.425) 9.631 ======================= Grid point 279 (59/84) ======================= q-point: ( 0.36 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.160 ( 5.211 0.909 5.515) 7.641 2.176 ( 4.778 -1.657 6.368) 8.132 2.596 ( 2.597 4.808 -2.832) 6.155 2.675 ( 5.477 3.576 -2.457) 6.988 3.326 ( 5.225 8.056 -1.031) 9.658 3.529 ( 0.252 2.778 -10.576) 10.937 3.680 ( 0.301 6.904 -3.100) 7.574 3.946 ( -7.687 7.888 -3.517) 11.562 4.280 ( 7.993 3.897 -0.704) 8.920 4.358 ( 8.026 1.283 -1.577) 8.279 5.263 ( 1.538 0.359 4.136) 4.427 5.355 ( -1.897 -2.663 8.724) 9.317 6.093 ( 2.960 -9.533 0.659) 10.003 6.870 ( 0.134 -9.623 -0.012) 9.624 6.881 ( -19.648 -20.473 -0.131) 28.376 7.347 ( -13.962 -16.626 0.812) 21.726 9.432 ( 14.202 16.633 -3.421) 22.138 9.919 ( -0.070 9.173 3.969) 9.995 ======================= Grid point 280 (60/84) ======================= q-point: ( 0.45 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.215 ( 2.822 -6.779 7.144) 10.245 2.257 ( -0.103 -4.583 7.588) 8.865 2.668 ( 4.951 4.617 -6.335) 9.271 2.741 ( -0.565 7.393 -5.558) 9.266 3.428 ( 5.020 6.551 -3.081) 8.809 3.513 ( -2.370 3.495 -7.685) 8.769 3.695 ( 2.148 9.541 -3.431) 10.364 3.790 ( -6.706 9.416 -3.534) 12.088 4.423 ( 4.974 3.601 -1.092) 6.237 4.462 ( 1.576 2.948 -1.541) 3.681 5.292 ( 1.397 -1.122 7.302) 7.519 5.322 ( -1.449 -2.165 8.473) 8.865 6.226 ( 9.997 -15.573 -0.015) 18.505 6.501 ( -16.173 -19.201 -0.174) 25.105 6.931 ( 5.350 -13.543 0.098) 14.561 7.093 ( -10.192 -15.829 0.353) 18.830 9.689 ( 10.451 14.979 -1.099) 18.298 9.858 ( -5.685 12.370 1.627) 13.711 ======================= Grid point 290 (61/84) ======================= q-point: ( 0.36 0.36 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.097 ( -1.982 -1.982 7.200) 7.727 2.209 ( -1.159 -1.159 8.857) 9.007 2.654 ( 5.695 5.695 -7.388) 10.929 2.847 ( 7.507 7.507 -4.516) 11.537 3.436 ( 2.926 2.926 -5.126) 6.588 3.555 ( 0.083 0.083 -11.507) 11.507 3.793 ( 4.024 4.024 -0.514) 5.715 4.003 ( -1.354 -1.354 -2.300) 2.992 4.405 ( 6.829 6.829 -0.571) 9.675 4.448 ( 6.823 6.823 -0.162) 9.650 5.268 ( 0.150 0.150 5.873) 5.876 5.309 ( -1.708 -1.708 8.239) 8.585 5.941 ( -4.507 -4.507 0.064) 6.374 6.461 ( -19.136 -19.136 -0.362) 27.065 6.725 ( -4.192 -4.192 0.460) 5.947 7.035 ( -13.224 -13.224 0.335) 18.705 9.737 ( 12.623 12.623 -2.883) 18.083 10.051 ( 3.391 3.391 2.441) 5.381 ======================= Grid point 291 (62/84) ======================= q-point: ( 0.45 0.36 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.090 ( 1.321 -4.926 7.250) 8.864 2.146 ( -3.688 -5.666 8.125) 10.569 2.810 ( 7.728 8.428 -8.497) 14.246 2.917 ( -1.383 8.264 -7.564) 11.289 3.486 ( 2.597 -0.345 -8.592) 8.983 3.537 ( -1.831 -0.852 -10.613) 10.804 3.864 ( 3.350 6.527 1.364) 7.462 3.941 ( -3.849 4.828 0.793) 6.225 4.532 ( 4.590 6.475 -0.537) 7.955 4.559 ( 2.466 6.125 -0.363) 6.613 5.271 ( 0.245 -0.908 7.739) 7.796 5.283 ( -0.914 -1.519 8.275) 8.463 5.932 ( 4.107 -12.061 -0.570) 12.754 6.117 ( -13.355 -16.991 -0.637) 21.620 6.703 ( 2.049 -8.205 0.330) 8.463 6.810 ( -8.190 -11.243 0.156) 13.910 9.951 ( 7.869 10.073 -1.482) 12.868 10.059 ( -2.493 6.864 0.476) 7.318 ======================= Grid point 302 (63/84) ======================= q-point: ( 0.45 0.45 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.023 ( -1.172 -1.172 6.322) 6.536 2.047 ( -3.332 -3.332 6.645) 8.146 2.977 ( 6.566 6.566 -9.570) 13.334 3.034 ( 1.860 1.860 -9.409) 9.770 3.465 ( -0.345 -0.345 -11.095) 11.106 3.495 ( -2.602 -2.602 -11.579) 12.150 3.964 ( 3.134 3.134 4.293) 6.170 3.993 ( 0.417 0.417 4.186) 4.228 4.656 ( 4.347 4.347 -0.267) 6.154 4.671 ( 3.182 3.182 -0.075) 4.501 5.257 ( -0.370 -0.370 8.405) 8.421 5.260 ( -0.682 -0.682 8.458) 8.513 5.764 ( -3.008 -3.008 -1.198) 4.419 5.833 ( -9.366 -9.366 -1.191) 13.299 6.599 ( -1.623 -1.623 0.249) 2.308 6.637 ( -5.199 -5.199 0.117) 7.354 10.104 ( 4.630 4.630 -1.312) 6.677 10.141 ( 1.044 1.044 -0.593) 1.591 ======================= Grid point 363 (64/84) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 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| 1.119 ( -0.000 0.000 7.464) 7.464 1.119 ( 0.000 0.000 7.464) 7.464 2.219 ( 0.000 0.000 -3.824) 3.824 2.219 ( -0.000 0.000 -3.824) 3.824 2.518 ( 0.000 0.000 23.609) 23.609 3.422 ( 0.000 0.000 1.337) 1.337 3.422 ( 0.000 0.000 1.337) 1.337 3.664 ( 0.000 0.000 -0.702) 0.702 3.664 ( 0.000 0.000 -0.702) 0.702 3.951 ( -0.000 0.000 -16.403) 16.403 5.031 ( 0.000 0.000 -1.325) 1.325 6.297 ( 0.000 0.000 1.119) 1.119 6.304 ( 0.000 0.000 0.005) 0.005 6.887 ( 0.000 0.000 0.177) 0.177 6.887 ( 0.000 0.000 0.177) 0.177 8.842 ( -0.000 0.000 -0.127) 0.127 8.842 ( -0.000 -0.000 -0.127) 0.127 9.442 ( -0.000 -0.000 0.844) 0.844 ======================= Grid point 364 (65/84) ======================= q-point: ( 0.09 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( 9.563 0.000 6.689) 11.670 1.424 ( 24.205 0.000 7.759) 25.418 2.246 ( 0.213 0.000 -4.028) 4.034 2.254 ( 3.338 0.000 -3.806) 5.063 2.425 ( -3.161 0.000 15.437) 15.757 3.382 ( -3.336 0.000 -0.002) 3.336 3.410 ( -1.218 0.000 1.221) 1.724 3.636 ( -2.692 0.000 -0.591) 2.756 3.833 ( 10.728 0.000 2.672) 11.056 3.985 ( 5.300 0.000 -13.040) 14.076 5.011 ( -1.383 0.000 -2.121) 2.532 6.011 ( -15.778 0.000 3.751) 16.218 6.320 ( 1.563 0.000 0.152) 1.570 6.933 ( 4.417 0.000 0.171) 4.421 7.264 ( 24.024 0.000 -2.815) 24.189 8.736 ( -9.904 0.000 -0.075) 9.905 8.808 ( -3.225 0.000 -0.105) 3.226 9.451 ( 0.772 0.000 1.409) 1.606 ======================= Grid point 365 (66/84) ======================= q-point: ( 0.18 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.486 ( 14.934 0.000 5.175) 15.805 1.885 ( 14.511 0.000 17.013) 22.361 2.240 ( 5.861 0.000 -10.959) 12.428 2.351 ( 5.766 0.000 -3.737) 6.871 2.515 ( 8.823 0.000 2.492) 9.168 3.314 ( -2.804 0.000 -1.673) 3.265 3.371 ( -2.537 0.000 0.936) 2.705 3.553 ( -5.297 0.000 -0.315) 5.306 3.972 ( 5.764 0.000 -1.920) 6.076 4.186 ( 9.383 0.000 -0.058) 9.383 5.010 ( 2.297 0.000 -3.225) 3.959 5.780 ( -6.909 0.000 4.130) 8.049 6.367 ( 2.988 0.000 0.186) 2.994 7.067 ( 8.360 0.000 0.156) 8.361 7.717 ( 19.378 0.000 -3.290) 19.656 8.450 ( -17.091 0.000 0.096) 17.091 8.709 ( -6.290 0.000 -0.049) 6.290 9.463 ( -0.015 0.000 2.345) 2.345 ======================= Grid point 366 (67/84) ======================= q-point: ( 0.27 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.819 ( 16.734 0.000 3.762) 17.152 2.043 ( 6.373 0.000 12.415) 13.955 2.478 ( 11.448 0.000 -12.246) 16.763 2.483 ( 6.708 0.000 -3.570) 7.598 2.722 ( 10.324 0.000 0.496) 10.336 3.265 ( -2.345 0.000 -2.085) 3.138 3.304 ( -3.916 0.000 0.719) 3.981 3.419 ( -7.518 0.000 -0.087) 7.519 4.126 ( 8.602 0.000 1.003) 8.660 4.303 ( 2.612 0.000 -0.206) 2.620 5.119 ( 7.613 0.000 -1.724) 7.806 5.688 ( -2.892 0.000 3.986) 4.924 6.452 ( 5.568 0.000 -0.100) 5.568 7.273 ( 11.361 0.000 0.144) 11.362 8.046 ( -16.127 0.000 0.835) 16.149 8.092 ( 12.307 0.000 -3.062) 12.683 8.549 ( -9.038 0.000 0.021) 9.038 9.431 ( -3.429 0.000 2.993) 4.551 ======================= Grid point 367 (68/84) ======================= q-point: ( 0.36 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.164 ( 16.184 0.000 2.543) 16.383 2.225 ( 10.875 0.000 4.761) 11.871 2.613 ( 5.203 0.000 -3.135) 6.075 2.643 ( 4.186 0.000 -7.949) 8.984 2.914 ( 7.736 0.000 0.248) 7.740 3.203 ( -3.582 0.000 -2.516) 4.377 3.208 ( -5.429 0.000 1.451) 5.619 3.253 ( -7.724 0.000 -0.833) 7.769 4.278 ( 4.835 0.000 2.619) 5.499 4.343 ( 2.114 0.000 -3.051) 3.712 5.291 ( 8.274 0.000 0.946) 8.328 5.633 ( -2.777 0.000 4.046) 4.907 6.613 ( 10.108 0.000 -0.476) 10.119 7.530 ( 13.113 0.000 0.139) 13.114 7.618 ( -20.592 0.000 0.243) 20.593 8.337 ( -11.303 0.000 0.081) 11.303 8.431 ( 16.511 0.000 -1.227) 16.556 9.308 ( -8.542 0.000 3.003) 9.054 ======================= Grid point 368 (69/84) ======================= q-point: ( 0.45 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.462 ( 10.987 0.000 0.323) 10.992 2.472 ( 12.873 0.000 1.135) 12.923 2.637 ( -4.874 0.000 -3.643) 6.085 2.652 ( -3.088 0.000 -1.411) 3.395 3.042 ( 4.860 0.000 -0.599) 4.897 3.102 ( -2.633 0.000 1.009) 2.820 3.127 ( -3.631 0.000 -2.759) 4.560 3.130 ( -4.242 0.000 -1.088) 4.379 4.341 ( 2.239 0.000 -0.301) 2.259 4.372 ( -0.187 0.000 -1.670) 1.681 5.447 ( 6.578 0.000 2.872) 7.178 5.561 ( -4.401 0.000 3.823) 5.829 6.871 ( 14.647 0.000 -0.504) 14.655 7.213 ( -18.183 0.000 -0.157) 18.184 7.809 ( 13.570 0.000 0.134) 13.570 8.085 ( -12.889 0.000 0.118) 12.889 8.771 ( 15.993 0.000 0.558) 16.003 9.079 ( -13.317 0.000 2.150) 13.490 ======================= Grid point 375 (70/84) ======================= q-point: ( 0.09 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( 12.747 12.747 6.261) 19.083 1.532 ( 14.772 14.772 8.549) 22.572 2.200 ( -0.565 -0.565 -3.142) 3.242 2.242 ( -4.728 -4.728 2.765) 7.235 2.476 ( 6.950 6.950 2.560) 10.157 3.347 ( -2.073 -2.073 -0.309) 2.948 3.428 ( 0.568 0.568 0.886) 1.197 3.719 ( 2.629 2.629 -0.596) 3.765 3.856 ( 3.968 3.968 2.974) 6.351 4.009 ( 3.543 3.543 -9.750) 10.962 5.000 ( -0.582 -0.582 -2.738) 2.859 5.913 ( -8.147 -8.147 4.292) 12.295 6.280 ( -1.076 -1.076 0.475) 1.594 6.935 ( 1.817 1.817 -0.342) 2.592 7.522 ( 18.972 18.972 -3.126) 27.012 8.648 ( -9.179 -9.179 -0.123) 12.981 8.728 ( -6.271 -6.271 0.062) 8.868 9.489 ( 3.123 3.123 1.751) 4.751 ======================= Grid point 376 (71/84) ======================= q-point: ( 0.18 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.666 ( 11.767 15.046 5.264) 19.813 1.892 ( 10.726 0.671 17.476) 20.516 2.205 ( 6.334 -1.423 -9.387) 11.413 2.264 ( 6.173 -4.667 -4.332) 8.869 2.656 ( 9.399 9.830 -0.226) 13.603 3.314 ( -1.163 0.816 -0.844) 1.652 3.419 ( -1.521 3.552 -0.048) 3.864 3.680 ( -4.564 10.436 0.137) 11.392 3.955 ( 5.368 -1.333 -1.959) 5.868 4.154 ( 7.946 -2.798 -0.202) 8.427 5.017 ( 2.895 0.831 -3.278) 4.452 5.757 ( -5.895 -2.271 4.222) 7.598 6.298 ( 2.374 -5.074 0.619) 5.636 7.015 ( 5.703 -3.026 -0.445) 6.472 7.918 ( 18.306 16.065 -2.973) 24.536 8.364 ( -17.263 -8.293 0.010) 19.152 8.575 ( -8.567 -11.269 0.221) 14.157 9.552 ( 2.328 7.113 2.366) 7.849 ======================= Grid point 377 (72/84) ======================= q-point: ( 0.27 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.940 ( 14.285 10.575 3.500) 18.115 2.015 ( 5.882 -1.923 10.639) 12.309 2.363 ( 7.381 -6.137 -0.776) 9.630 2.490 ( 11.474 -0.833 -11.996) 16.621 2.845 ( 8.455 9.246 0.623) 12.545 3.283 ( -2.360 2.482 -0.930) 3.549 3.366 ( -3.371 4.829 -1.393) 6.052 3.557 ( -7.042 11.724 -0.018) 13.676 4.109 ( 8.980 -1.521 0.687) 9.133 4.270 ( 3.412 -3.052 -0.541) 4.610 5.128 ( 7.377 0.939 -1.588) 7.604 5.669 ( -3.086 -1.838 3.996) 5.373 6.375 ( 5.260 -6.619 0.319) 8.460 7.165 ( 8.611 -8.003 -0.323) 11.760 7.963 ( -20.681 -8.433 0.190) 22.335 8.282 ( 17.004 15.876 -2.335) 23.380 8.374 ( -10.764 -14.584 0.357) 18.129 9.563 ( -1.633 10.457 2.758) 10.937 ======================= Grid point 378 (73/84) ======================= q-point: ( 0.36 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.180 ( 9.813 -1.661 4.310) 10.846 2.240 ( 13.505 5.246 1.003) 14.523 2.514 ( 6.755 -6.229 1.452) 9.302 2.665 ( 5.449 -0.429 -9.072) 10.592 2.989 ( 5.113 7.191 1.391) 8.932 3.210 ( -4.215 3.361 -1.639) 5.635 3.288 ( -4.159 5.350 -1.125) 6.869 3.402 ( -7.359 11.703 -1.306) 13.886 4.271 ( 5.274 -0.621 2.397) 5.826 4.331 ( 3.165 -1.063 -3.053) 4.524 5.293 ( 7.876 0.215 0.999) 7.942 5.612 ( -2.742 -2.025 3.971) 5.234 6.530 ( 9.852 -7.600 -0.142) 12.443 7.367 ( 10.621 -12.606 -0.034) 16.484 7.530 ( -20.467 -8.510 -0.002) 22.166 8.133 ( -12.322 -16.790 0.439) 20.831 8.633 ( 16.784 16.312 -1.195) 23.436 9.473 ( -7.176 13.033 2.593) 15.102 ======================= Grid point 379 (74/84) ======================= q-point: ( 0.45 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.379 ( 8.089 -3.587 1.022) 8.907 2.444 ( 3.781 -1.841 -2.083) 4.693 2.635 ( 5.453 -1.754 3.097) 6.511 2.716 ( -0.836 0.015 -4.065) 4.150 3.052 ( 1.875 5.977 2.178) 6.632 3.125 ( -4.527 6.880 -2.309) 8.554 3.223 ( -0.136 6.424 -0.564) 6.450 3.277 ( -4.456 8.872 -3.861) 10.652 4.343 ( 2.555 0.235 -0.402) 2.597 4.374 ( 0.116 0.276 -1.532) 1.561 5.440 ( 6.093 -0.674 2.864) 6.766 5.544 ( -4.009 -1.572 3.749) 5.709 6.784 ( 14.541 -8.182 -0.317) 16.688 7.125 ( -18.115 -8.412 -0.123) 19.974 7.607 ( 12.225 -16.021 0.100) 20.152 7.869 ( -12.873 -17.446 0.362) 21.685 8.973 ( 15.680 16.107 0.302) 22.481 9.268 ( -12.385 14.959 1.720) 19.497 ======================= Grid point 387 (75/84) ======================= q-point: ( 0.18 0.18 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.910 ( 2.342 2.342 16.014) 16.353 1.986 ( 12.392 12.392 3.871) 17.948 2.204 ( 0.896 0.896 -0.711) 1.453 2.281 ( 8.093 8.093 -13.347) 17.583 2.864 ( 9.773 9.773 0.582) 13.833 3.345 ( 1.469 1.469 -0.908) 2.267 3.488 ( 2.240 2.240 -0.479) 3.204 3.878 ( 4.948 4.948 -0.291) 7.004 3.949 ( 2.414 2.414 -1.447) 3.707 4.100 ( -0.391 -0.391 -0.401) 0.684 5.058 ( 3.457 3.457 -2.781) 5.625 5.690 ( -3.872 -3.872 4.176) 6.887 6.219 ( -1.875 -1.875 0.917) 2.806 6.980 ( -0.225 -0.225 -0.667) 0.739 8.103 ( -16.700 -16.700 -0.080) 23.617 8.283 ( 18.065 18.065 -2.678) 25.687 8.310 ( -13.343 -13.343 0.543) 18.877 9.700 ( 6.264 6.264 2.545) 9.217 ======================= Grid point 388 (76/84) ======================= q-point: ( 0.27 0.18 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.995 ( 6.424 1.199 7.950) 10.291 2.204 ( 9.679 12.917 2.172) 16.287 2.269 ( 4.996 -2.450 1.155) 5.683 2.495 ( 9.758 1.638 -8.889) 13.301 3.046 ( 7.513 9.538 1.664) 12.256 3.346 ( -1.588 2.535 -2.008) 3.603 3.488 ( -1.929 6.601 -1.932) 7.144 3.833 ( -6.484 13.483 -0.359) 14.965 4.078 ( 9.129 -0.741 0.162) 9.160 4.184 ( 5.989 -4.976 -1.330) 7.899 5.162 ( 6.329 2.446 -1.053) 6.866 5.613 ( -3.290 -3.354 3.910) 6.112 6.225 ( 2.417 -6.853 0.739) 7.304 7.007 ( 2.813 -6.668 -0.487) 7.253 7.704 ( -20.779 -16.309 -0.015) 26.415 8.029 ( -13.781 -17.375 0.611) 22.185 8.653 ( 17.512 18.659 -2.239) 25.688 9.786 ( 1.576 9.861 2.584) 10.315 ======================= Grid point 389 (77/84) ======================= q-point: ( 0.36 0.18 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.167 ( 9.454 1.528 2.862) 9.995 2.387 ( 5.826 -4.795 3.182) 8.189 2.397 ( 8.211 8.217 0.398) 11.623 2.639 ( 3.894 -1.863 -5.325) 6.855 3.168 ( 4.210 8.992 2.922) 10.350 3.305 ( -0.947 3.982 -4.313) 5.946 3.430 ( -3.413 8.831 -2.915) 9.906 3.670 ( -8.672 13.013 -1.057) 15.673 4.258 ( 6.538 -0.365 1.736) 6.775 4.307 ( 5.951 -0.803 -2.796) 6.624 5.301 ( 6.581 0.655 1.200) 6.721 5.554 ( -2.524 -3.324 3.746) 5.608 6.327 ( 7.661 -11.086 0.290) 13.479 7.096 ( 5.791 -12.464 -0.222) 13.745 7.271 ( -20.407 -16.224 -0.072) 26.070 7.741 ( -13.722 -19.469 0.565) 23.826 9.009 ( 16.652 18.662 -1.381) 25.049 9.756 ( -4.583 12.952 2.162) 13.908 ======================= Grid point 390 (78/84) ======================= q-point: ( 0.45 0.18 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.353 ( 7.593 1.201 1.414) 7.816 2.448 ( -0.873 0.875 1.938) 2.298 2.550 ( 6.504 -3.634 -0.307) 7.456 2.651 ( -2.641 -4.882 -1.978) 5.892 3.248 ( 4.402 9.810 2.495) 11.038 3.330 ( -0.114 3.952 -2.466) 4.660 3.363 ( 0.211 13.508 -4.139) 14.129 3.488 ( -8.416 11.710 -2.770) 14.684 4.356 ( 3.394 1.275 -0.488) 3.658 4.387 ( 0.977 1.190 -1.223) 1.966 5.421 ( 4.770 -1.066 2.854) 5.660 5.500 ( -2.983 -2.527 3.554) 5.284 6.546 ( 13.395 -14.197 -0.014) 19.519 6.872 ( -17.688 -15.679 -0.055) 23.637 7.251 ( 9.025 -16.968 -0.009) 19.219 7.471 ( -12.051 -19.438 0.345) 22.873 9.335 ( 14.554 17.578 -0.120) 22.821 9.598 ( -10.414 15.572 1.195) 18.771 ======================= Grid point 399 (79/84) ======================= q-point: ( 0.27 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.080 ( 6.873 6.873 4.669) 10.784 2.250 ( 0.745 0.745 2.771) 2.965 2.446 ( 9.582 9.582 0.227) 13.553 2.549 ( 2.924 2.924 -4.303) 5.967 3.220 ( 6.690 6.690 1.743) 9.621 3.364 ( -0.679 -0.679 -4.657) 4.755 3.601 ( 3.295 3.295 -1.346) 4.851 4.023 ( -2.134 -2.134 -0.995) 3.178 4.117 ( 6.411 6.411 -0.200) 9.069 4.140 ( 6.430 6.430 -1.272) 9.182 5.231 ( 4.075 4.075 0.069) 5.763 5.541 ( -3.296 -3.296 3.649) 5.919 6.117 ( -3.228 -3.228 0.661) 4.612 6.900 ( -3.426 -3.426 -0.201) 4.849 7.310 ( -20.760 -20.760 -0.035) 29.358 7.679 ( -16.244 -16.244 0.531) 22.978 9.032 ( 17.656 17.656 -2.080) 25.056 9.944 ( 4.920 4.920 2.329) 7.337 ======================= Grid point 400 (80/84) ======================= q-point: ( 0.36 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.251 ( 7.685 5.312 2.827) 9.761 2.296 ( 4.596 -2.449 4.338) 6.778 2.557 ( 0.037 1.071 -0.981) 1.453 2.616 ( 3.701 4.570 -2.671) 6.459 3.306 ( 1.922 2.528 -0.572) 3.227 3.364 ( 1.618 2.948 -4.848) 5.900 3.630 ( 0.381 9.314 -1.461) 9.435 3.898 ( -7.200 7.872 -1.163) 10.731 4.281 ( 7.704 3.347 0.560) 8.418 4.322 ( 8.315 2.987 -1.550) 8.970 5.321 ( 4.317 1.279 1.626) 4.787 5.484 ( -2.130 -3.132 3.447) 5.122 6.103 ( 2.277 -9.817 0.293) 10.081 6.871 ( 0.552 -9.041 0.010) 9.058 6.879 ( -19.967 -20.604 -0.068) 28.692 7.359 ( -14.307 -17.053 0.350) 22.263 9.379 ( 15.608 16.699 -1.495) 22.907 9.980 ( -1.492 8.254 1.717) 8.562 ======================= Grid point 401 (81/84) ======================= q-point: ( 0.45 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.351 ( 4.248 -5.318 5.242) 8.592 2.414 ( 1.032 -1.533 7.483) 7.707 2.546 ( 2.495 0.799 -5.911) 6.466 2.630 ( -2.610 6.130 -4.573) 8.081 3.357 ( 2.881 0.575 -3.183) 4.332 3.390 ( 0.093 1.915 -3.143) 3.682 3.652 ( 2.474 13.415 -0.995) 13.678 3.750 ( -6.602 12.353 -0.787) 14.029 4.408 ( 4.197 4.037 -0.340) 5.833 4.436 ( 2.029 3.855 -0.810) 4.431 5.399 ( 2.981 -0.994 2.885) 4.266 5.446 ( -1.802 -2.438 3.339) 4.510 6.226 ( 9.711 -15.851 -0.013) 18.589 6.498 ( -16.166 -19.412 -0.082) 25.262 6.933 ( 5.436 -13.322 0.051) 14.388 7.099 ( -10.480 -16.069 0.157) 19.185 9.672 ( 12.428 14.511 -0.474) 19.111 9.884 ( -7.648 11.532 0.713) 13.856 ======================= Grid point 411 (82/84) ======================= q-point: ( 0.36 0.36 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.228 ( -1.833 -1.833 4.510) 5.201 2.385 ( 1.014 1.014 7.928) 8.057 2.521 ( 2.376 2.376 -6.020) 6.894 2.756 ( 5.061 5.061 -3.442) 7.941 3.309 ( -0.279 -0.279 -5.147) 5.162 3.407 ( 0.341 0.341 -3.255) 3.291 3.787 ( 5.819 5.819 -0.105) 8.230 3.983 ( 0.902 0.902 -0.239) 1.298 4.396 ( 6.834 6.834 -0.260) 9.668 4.438 ( 7.104 7.104 -0.451) 10.057 5.352 ( 1.589 1.589 2.310) 3.223 5.432 ( -1.853 -1.853 3.265) 4.187 5.942 ( -5.055 -5.055 0.031) 7.148 6.455 ( -19.362 -19.362 -0.162) 27.383 6.733 ( -4.097 -4.097 0.202) 5.797 7.040 ( -13.483 -13.483 0.146) 19.069 9.692 ( 13.357 13.357 -1.267) 18.933 10.088 ( 2.067 2.067 1.063) 3.110 ======================= Grid point 412 (83/84) ======================= q-point: ( 0.45 0.36 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.223 ( 1.664 -5.861 4.651) 7.665 2.299 ( -5.301 -7.331 5.626) 10.654 2.666 ( 7.745 8.134 -4.890) 12.250 2.782 ( -2.656 7.030 -4.587) 8.805 3.330 ( 2.293 -2.363 -5.024) 6.006 3.383 ( -2.286 -2.175 -4.148) 5.211 3.888 ( 4.243 9.078 0.731) 10.048 3.962 ( -2.567 7.580 0.746) 8.037 4.524 ( 4.541 6.674 -0.248) 8.076 4.550 ( 2.452 6.699 -0.335) 7.142 5.382 ( 1.228 -0.541 3.003) 3.289 5.404 ( -1.012 -1.544 3.230) 3.721 5.923 ( 3.808 -12.557 -0.254) 13.125 6.107 ( -13.497 -17.424 -0.284) 22.042 6.708 ( 1.846 -8.151 0.144) 8.359 6.812 ( -8.183 -11.328 0.065) 13.975 9.928 ( 9.184 9.978 -0.650) 13.577 10.067 ( -4.022 6.009 0.210) 7.233 ======================= Grid point 423 (84/84) ======================= q-point: ( 0.45 0.45 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.138 ( -1.673 -1.673 3.921) 4.579 2.168 ( -4.430 -4.430 4.142) 7.510 2.821 ( 5.889 5.889 -4.847) 9.636 2.876 ( 1.158 1.158 -5.040) 5.299 3.294 ( -0.352 -0.352 -4.868) 4.894 3.324 ( -2.822 -2.822 -4.616) 6.101 4.026 ( 4.169 4.169 1.661) 6.125 4.056 ( 1.469 1.469 1.707) 2.689 4.652 ( 4.535 4.535 -0.126) 6.415 4.668 ( 3.268 3.268 -0.112) 4.624 5.377 ( -0.017 -0.017 3.185) 3.185 5.382 ( -0.611 -0.611 3.243) 3.356 5.746 ( -3.344 -3.344 -0.532) 4.758 5.814 ( -9.682 -9.682 -0.530) 13.702 6.603 ( -1.753 -1.753 0.109) 2.482 6.639 ( -5.161 -5.161 0.049) 7.298 10.083 ( 4.974 4.974 -0.577) 7.059 10.132 ( 0.342 0.342 -0.260) 0.549 =================== 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 3/15246 10.0 789.118 789.118 971.404 0.000 0.000 0.000 3/15246 20.0 131.579 131.579 113.694 0.000 0.000 0.000 3/15246 30.0 50.463 50.463 38.308 0.000 -0.000 0.000 3/15246 40.0 29.398 29.398 20.216 0.000 -0.000 0.000 3/15246 50.0 20.450 20.450 13.161 0.000 -0.000 0.000 3/15246 60.0 15.679 15.679 9.631 0.000 -0.000 0.000 3/15246 70.0 12.781 12.781 7.571 0.000 -0.000 0.000 3/15246 80.0 10.861 10.861 6.238 0.000 -0.000 0.000 3/15246 90.0 9.503 9.503 5.311 0.000 -0.000 0.000 3/15246 100.0 8.491 8.491 4.630 0.000 -0.000 0.000 3/15246 110.0 7.705 7.705 4.109 0.000 -0.000 0.000 3/15246 120.0 7.072 7.072 3.698 0.000 -0.000 0.000 3/15246 130.0 6.550 6.550 3.364 0.000 -0.000 0.000 3/15246 140.0 6.108 6.108 3.088 0.000 -0.000 0.000 3/15246 150.0 5.728 5.728 2.855 0.000 -0.000 0.000 3/15246 160.0 5.397 5.397 2.656 0.000 -0.000 0.000 3/15246 170.0 5.104 5.104 2.484 0.000 -0.000 0.000 3/15246 180.0 4.844 4.844 2.334 0.000 -0.000 0.000 3/15246 190.0 4.610 4.610 2.201 0.000 -0.000 0.000 3/15246 200.0 4.398 4.398 2.083 0.000 -0.000 0.000 3/15246 210.0 4.205 4.205 1.978 0.000 -0.000 0.000 3/15246 220.0 4.029 4.029 1.882 0.000 -0.000 0.000 3/15246 230.0 3.868 3.868 1.796 0.000 -0.000 0.000 3/15246 240.0 3.718 3.718 1.718 0.000 -0.000 0.000 3/15246 250.0 3.581 3.581 1.646 0.000 -0.000 0.000 3/15246 260.0 3.452 3.452 1.580 0.000 -0.000 0.000 3/15246 270.0 3.333 3.333 1.519 0.000 -0.000 0.000 3/15246 280.0 3.222 3.222 1.463 0.000 -0.000 0.000 3/15246 290.0 3.118 3.118 1.411 0.000 -0.000 0.000 3/15246 300.0 3.021 3.021 1.363 0.000 -0.000 0.000 3/15246 310.0 2.929 2.929 1.318 0.000 -0.000 0.000 3/15246 320.0 2.843 2.843 1.275 0.000 -0.000 0.000 3/15246 330.0 2.761 2.761 1.236 0.000 -0.000 0.000 3/15246 340.0 2.684 2.684 1.199 0.000 -0.000 0.000 3/15246 350.0 2.612 2.612 1.164 0.000 -0.000 0.000 3/15246 360.0 2.543 2.543 1.131 0.000 -0.000 0.000 3/15246 370.0 2.477 2.477 1.100 0.000 -0.000 0.000 3/15246 380.0 2.415 2.415 1.070 0.000 -0.000 0.000 3/15246 390.0 2.356 2.356 1.042 0.000 -0.000 0.000 3/15246 400.0 2.300 2.300 1.016 0.000 -0.000 0.000 3/15246 410.0 2.246 2.246 0.991 0.000 -0.000 0.000 3/15246 420.0 2.195 2.195 0.967 0.000 -0.000 0.000 3/15246 430.0 2.146 2.146 0.944 0.000 -0.000 0.000 3/15246 440.0 2.099 2.099 0.922 0.000 -0.000 0.000 3/15246 450.0 2.054 2.054 0.901 0.000 -0.000 0.000 3/15246 460.0 2.011 2.011 0.882 0.000 -0.000 0.000 3/15246 470.0 1.970 1.970 0.863 0.000 -0.000 0.000 3/15246 480.0 1.930 1.930 0.845 0.000 -0.000 0.000 3/15246 490.0 1.892 1.892 0.827 0.000 -0.000 0.000 3/15246 500.0 1.856 1.856 0.810 0.000 -0.000 0.000 3/15246 510.0 1.820 1.820 0.794 0.000 -0.000 0.000 3/15246 520.0 1.786 1.786 0.779 0.000 -0.000 0.000 3/15246 530.0 1.754 1.754 0.764 0.000 -0.000 0.000 3/15246 540.0 1.722 1.722 0.750 0.000 -0.000 0.000 3/15246 550.0 1.692 1.692 0.736 0.000 -0.000 0.000 3/15246 560.0 1.663 1.663 0.723 0.000 -0.000 0.000 3/15246 570.0 1.634 1.634 0.710 0.000 -0.000 0.000 3/15246 580.0 1.607 1.607 0.698 0.000 -0.000 0.000 3/15246 590.0 1.580 1.580 0.686 0.000 -0.000 0.000 3/15246 600.0 1.555 1.555 0.674 0.000 -0.000 0.000 3/15246 610.0 1.530 1.530 0.663 0.000 -0.000 0.000 3/15246 620.0 1.506 1.506 0.653 0.000 -0.000 0.000 3/15246 630.0 1.482 1.482 0.642 0.000 -0.000 0.000 3/15246 640.0 1.460 1.460 0.632 0.000 -0.000 0.000 3/15246 650.0 1.438 1.438 0.622 0.000 -0.000 0.000 3/15246 660.0 1.417 1.417 0.613 0.000 -0.000 0.000 3/15246 670.0 1.396 1.396 0.604 0.000 -0.000 0.000 3/15246 680.0 1.376 1.376 0.595 0.000 -0.000 0.000 3/15246 690.0 1.356 1.356 0.586 0.000 -0.000 0.000 3/15246 700.0 1.337 1.337 0.578 0.000 -0.000 0.000 3/15246 710.0 1.319 1.319 0.569 0.000 -0.000 0.000 3/15246 720.0 1.301 1.301 0.561 0.000 -0.000 0.000 3/15246 730.0 1.284 1.284 0.554 0.000 -0.000 0.000 3/15246 740.0 1.267 1.267 0.546 0.000 -0.000 0.000 3/15246 750.0 1.250 1.250 0.539 0.000 -0.000 0.000 3/15246 760.0 1.234 1.234 0.532 0.000 -0.000 0.000 3/15246 770.0 1.218 1.218 0.525 0.000 -0.000 0.000 3/15246 780.0 1.203 1.203 0.518 0.000 -0.000 0.000 3/15246 790.0 1.188 1.188 0.512 0.000 -0.000 0.000 3/15246 800.0 1.173 1.173 0.505 0.000 -0.000 0.000 3/15246 810.0 1.159 1.159 0.499 0.000 -0.000 0.000 3/15246 820.0 1.145 1.145 0.493 0.000 -0.000 0.000 3/15246 830.0 1.132 1.132 0.487 0.000 -0.000 0.000 3/15246 840.0 1.118 1.118 0.481 0.000 -0.000 0.000 3/15246 850.0 1.105 1.105 0.475 0.000 -0.000 0.000 3/15246 860.0 1.093 1.093 0.470 0.000 -0.000 0.000 3/15246 870.0 1.080 1.080 0.464 0.000 -0.000 0.000 3/15246 880.0 1.068 1.068 0.459 0.000 -0.000 0.000 3/15246 890.0 1.056 1.056 0.454 0.000 -0.000 0.000 3/15246 900.0 1.045 1.045 0.449 0.000 -0.000 0.000 3/15246 910.0 1.034 1.034 0.444 0.000 -0.000 0.000 3/15246 920.0 1.023 1.023 0.439 0.000 -0.000 0.000 3/15246 930.0 1.012 1.012 0.434 0.000 -0.000 0.000 3/15246 940.0 1.001 1.001 0.430 0.000 -0.000 0.000 3/15246 950.0 0.991 0.991 0.425 0.000 -0.000 0.000 3/15246 960.0 0.981 0.981 0.421 0.000 -0.000 0.000 3/15246 970.0 0.971 0.971 0.416 0.000 -0.000 0.000 3/15246 980.0 0.961 0.961 0.412 0.000 -0.000 0.000 3/15246 990.0 0.951 0.951 0.408 0.000 -0.000 0.000 3/15246 1000.0 0.942 0.942 0.404 0.000 -0.000 0.000 3/15246 Thermal conductivity related properties were written into "kappa-m11117.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:05:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|