----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:11:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3m (166) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.862477023769087 1.652651880222197 9.243000609999990 b -2.862477023769081 1.652651880222197 9.243000609999990 c 0.000000000000003 -3.305303760444400 9.243000609999990 Atomic positions (fractional): *1 K 0.20781634927822 0.20781634927822 0.20781634927822 39.098 2 K 0.79218365072178 0.79218365072179 0.79218365072178 39.098 *3 K 0.38882305054729 0.38882305054729 0.38882305054729 39.098 4 K 0.61117694945271 0.61117694945271 0.61117694945271 39.098 *5 As 0.91041777660973 0.91041777660974 0.91041777660973 74.922 6 As 0.08958222339027 0.08958222339027 0.08958222339027 74.922 *7 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.724954047538168 0.000000000000000 0.000000000000000 b -2.862477023769084 4.957955640666597 0.000000000000000 c 0.000000000000000 0.000000000000000 27.729001829999998 Atomic positions (fractional): *1 K 0.33333333333333 0.66666666666667 0.87448301594488 39.098 > 1 2 K 0.00000000000000 0.00000000000000 0.79218365072178 39.098 > 2 *3 K 0.66666666666667 0.33333333333333 0.72215638388063 39.098 > 3 4 K 0.66666666666667 0.33333333333333 0.94451028278604 39.098 > 4 5 K 0.00000000000000 0.00000000000000 0.20781634927821 39.098 > 1 6 K 0.66666666666667 0.33333333333333 0.12551698405512 39.098 > 2 7 K 0.33333333333333 0.66666666666667 0.05548971721396 39.098 > 3 8 K 0.33333333333333 0.66666666666667 0.27784361611937 39.098 > 4 9 K 0.66666666666667 0.33333333333333 0.54114968261155 39.098 > 1 10 K 0.33333333333333 0.66666666666667 0.45885031738845 39.098 > 2 11 K 0.00000000000000 0.00000000000000 0.38882305054729 39.098 > 3 12 K 0.00000000000000 0.00000000000000 0.61117694945271 39.098 > 4 *13 As 0.00000000000000 0.00000000000000 0.91041777660973 74.922 > 5 14 As 0.33333333333333 0.66666666666667 0.75624889005693 74.922 > 6 15 As 0.66666666666667 0.33333333333333 0.24375110994307 74.922 > 5 16 As 0.00000000000000 0.00000000000000 0.08958222339027 74.922 > 6 17 As 0.33333333333333 0.66666666666667 0.57708444327640 74.922 > 5 18 As 0.66666666666667 0.33333333333333 0.42291555672360 74.922 > 6 *19 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 7 20 Hg 0.66666666666667 0.33333333333333 0.33333333333333 200.590 > 7 21 Hg 0.33333333333333 0.66666666666667 0.66666666666667 200.590 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.449908095076337 0.000000000000000 0.000000000000000 b -5.724954047538168 9.915911281333194 0.000000000000000 c 0.000000000000000 0.000000000000000 27.729001829999998 Atomic positions (fractional): *1 K 0.16666666666667 0.33333333333333 0.87448301594488 39.098 > 1 2 K 0.66666666666667 0.33333333333333 0.87448301594488 39.098 > 1 3 K 0.16666666666667 0.83333333333333 0.87448301594488 39.098 > 1 4 K 0.66666666666667 0.83333333333333 0.87448301594488 39.098 > 1 5 K 0.00000000000000 0.00000000000000 0.79218365072178 39.098 > 2 6 K 0.50000000000000 0.00000000000000 0.79218365072178 39.098 > 2 7 K 0.00000000000000 0.50000000000000 0.79218365072178 39.098 > 2 8 K 0.50000000000000 0.50000000000000 0.79218365072178 39.098 > 2 *9 K 0.33333333333333 0.16666666666667 0.72215638388063 39.098 > 3 10 K 0.83333333333333 0.16666666666667 0.72215638388063 39.098 > 3 11 K 0.33333333333333 0.66666666666667 0.72215638388063 39.098 > 3 12 K 0.83333333333333 0.66666666666667 0.72215638388063 39.098 > 3 13 K 0.33333333333333 0.16666666666667 0.94451028278604 39.098 > 4 14 K 0.83333333333333 0.16666666666667 0.94451028278604 39.098 > 4 15 K 0.33333333333333 0.66666666666667 0.94451028278604 39.098 > 4 16 K 0.83333333333333 0.66666666666667 0.94451028278604 39.098 > 4 17 K 0.00000000000000 0.00000000000000 0.20781634927821 39.098 > 1 18 K 0.50000000000000 0.00000000000000 0.20781634927821 39.098 > 1 19 K 0.00000000000000 0.50000000000000 0.20781634927821 39.098 > 1 20 K 0.50000000000000 0.50000000000000 0.20781634927821 39.098 > 1 21 K 0.33333333333333 0.16666666666667 0.12551698405512 39.098 > 2 22 K 0.83333333333333 0.16666666666667 0.12551698405512 39.098 > 2 23 K 0.33333333333333 0.66666666666667 0.12551698405512 39.098 > 2 24 K 0.83333333333333 0.66666666666667 0.12551698405512 39.098 > 2 25 K 0.16666666666667 0.33333333333333 0.05548971721396 39.098 > 3 26 K 0.66666666666667 0.33333333333333 0.05548971721396 39.098 > 3 27 K 0.16666666666667 0.83333333333333 0.05548971721396 39.098 > 3 28 K 0.66666666666667 0.83333333333333 0.05548971721396 39.098 > 3 29 K 0.16666666666667 0.33333333333333 0.27784361611937 39.098 > 4 30 K 0.66666666666667 0.33333333333333 0.27784361611937 39.098 > 4 31 K 0.16666666666667 0.83333333333333 0.27784361611937 39.098 > 4 32 K 0.66666666666667 0.83333333333333 0.27784361611937 39.098 > 4 33 K 0.33333333333333 0.16666666666667 0.54114968261155 39.098 > 1 34 K 0.83333333333333 0.16666666666667 0.54114968261155 39.098 > 1 35 K 0.33333333333333 0.66666666666667 0.54114968261155 39.098 > 1 36 K 0.83333333333333 0.66666666666667 0.54114968261155 39.098 > 1 37 K 0.16666666666667 0.33333333333333 0.45885031738845 39.098 > 2 38 K 0.66666666666667 0.33333333333333 0.45885031738845 39.098 > 2 39 K 0.16666666666667 0.83333333333333 0.45885031738845 39.098 > 2 40 K 0.66666666666667 0.83333333333333 0.45885031738845 39.098 > 2 41 K 0.00000000000000 0.00000000000000 0.38882305054729 39.098 > 3 42 K 0.50000000000000 0.00000000000000 0.38882305054729 39.098 > 3 43 K 0.00000000000000 0.50000000000000 0.38882305054729 39.098 > 3 44 K 0.50000000000000 0.50000000000000 0.38882305054729 39.098 > 3 45 K 0.00000000000000 0.00000000000000 0.61117694945271 39.098 > 4 46 K 0.50000000000000 0.00000000000000 0.61117694945271 39.098 > 4 47 K 0.00000000000000 0.50000000000000 0.61117694945271 39.098 > 4 48 K 0.50000000000000 0.50000000000000 0.61117694945271 39.098 > 4 *49 As 0.00000000000000 0.00000000000000 0.91041777660973 74.922 > 5 50 As 0.50000000000000 0.00000000000000 0.91041777660973 74.922 > 5 51 As 0.00000000000000 0.50000000000000 0.91041777660973 74.922 > 5 52 As 0.50000000000000 0.50000000000000 0.91041777660973 74.922 > 5 53 As 0.16666666666667 0.33333333333333 0.75624889005693 74.922 > 6 54 As 0.66666666666667 0.33333333333333 0.75624889005693 74.922 > 6 55 As 0.16666666666667 0.83333333333333 0.75624889005693 74.922 > 6 56 As 0.66666666666667 0.83333333333333 0.75624889005693 74.922 > 6 57 As 0.33333333333333 0.16666666666667 0.24375110994307 74.922 > 5 58 As 0.83333333333333 0.16666666666667 0.24375110994307 74.922 > 5 59 As 0.33333333333333 0.66666666666667 0.24375110994307 74.922 > 5 60 As 0.83333333333333 0.66666666666667 0.24375110994307 74.922 > 5 61 As 0.00000000000000 0.00000000000000 0.08958222339027 74.922 > 6 62 As 0.50000000000000 0.00000000000000 0.08958222339027 74.922 > 6 63 As 0.00000000000000 0.50000000000000 0.08958222339027 74.922 > 6 64 As 0.50000000000000 0.50000000000000 0.08958222339027 74.922 > 6 65 As 0.16666666666667 0.33333333333333 0.57708444327640 74.922 > 5 66 As 0.66666666666667 0.33333333333333 0.57708444327640 74.922 > 5 67 As 0.16666666666667 0.83333333333333 0.57708444327640 74.922 > 5 68 As 0.66666666666667 0.83333333333333 0.57708444327640 74.922 > 5 69 As 0.33333333333333 0.16666666666667 0.42291555672360 74.922 > 6 70 As 0.83333333333333 0.16666666666667 0.42291555672360 74.922 > 6 71 As 0.33333333333333 0.66666666666667 0.42291555672360 74.922 > 6 72 As 0.83333333333333 0.66666666666667 0.42291555672360 74.922 > 6 *73 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 7 74 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 7 75 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 7 76 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 > 7 77 Hg 0.33333333333333 0.16666666666667 0.33333333333333 200.590 > 7 78 Hg 0.83333333333333 0.16666666666667 0.33333333333333 200.590 > 7 79 Hg 0.33333333333333 0.66666666666667 0.33333333333333 200.590 > 7 80 Hg 0.83333333333333 0.66666666666667 0.33333333333333 200.590 > 7 81 Hg 0.16666666666667 0.33333333333333 0.66666666666667 200.590 > 7 82 Hg 0.66666666666667 0.33333333333333 0.66666666666667 200.590 > 7 83 Hg 0.16666666666667 0.83333333333333 0.66666666666667 200.590 > 7 84 Hg 0.66666666666667 0.83333333333333 0.66666666666667 200.590 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8029871 0.0000000 0.0000000 0.0000000 4.8029871 0.0000000 0.0000000 0.0000000 7.0381476 -------------------------- Born effective charges -------------------------- 1 K 0.8816916 0.0000000 0.0000000 0.0000000 0.8816916 0.0000000 0.0000000 0.0000000 1.4096511 2 K 0.8816916 0.0000000 0.0000000 0.0000000 0.8816916 0.0000000 0.0000000 0.0000000 1.4096511 3 K 1.0798571 0.0000000 0.0000000 0.0000000 1.0798571 0.0000000 0.0000000 0.0000000 0.5605600 4 K 1.0798571 0.0000000 0.0000000 0.0000000 1.0798571 0.0000000 0.0000000 0.0000000 0.5605600 5 As -1.5434061 0.0000000 0.0000000 0.0000000 -1.5434061 0.0000000 0.0000000 0.0000000 -3.1584175 6 As -1.5434061 0.0000000 0.0000000 0.0000000 -1.5434061 0.0000000 0.0000000 0.0000000 -3.1584175 7 Hg -0.8362852 0.0000000 0.0000000 0.0000000 -0.8362852 0.0000000 0.0000000 0.0000000 2.3764127 ---------------------------------------------------------------------------- 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: 252/252 Permutation basis: 3486/3486 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 294 Number of blocks in projector: 251 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 132 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 74 Use standard eigh solver. Tree of FC basis block matrices: - (294, 286), data: False |-- (74, 74), data: True |-- (88, 84), data: True |-- (132, 128), data: True ----- Solver_atoms: 1 -- 84 / 84 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.142 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.147 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 252/252 Permutation basis: 3486/3486 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 294 Number of blocks in projector: 251 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 132 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 74 Use standard eigh solver. Tree of FC basis block matrices: - (294, 286), data: False |-- (74, 74), data: True |-- (88, 84), data: True |-- (132, 128), 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 2026-01-08 08:11:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:11:37]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3m (166) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.862477023769087 1.652651880222197 9.243000609999990 b -2.862477023769081 1.652651880222197 9.243000609999990 c 0.000000000000003 -3.305303760444400 9.243000609999990 Atomic positions (fractional): 1 K 0.20781634927822 0.20781634927822 0.20781634927822 39.098 2 K 0.79218365072178 0.79218365072179 0.79218365072178 39.098 3 K 0.38882305054729 0.38882305054729 0.38882305054729 39.098 4 K 0.61117694945271 0.61117694945271 0.61117694945271 39.098 5 As 0.91041777660973 0.91041777660974 0.91041777660973 74.922 6 As 0.08958222339027 0.08958222339027 0.08958222339027 74.922 7 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.449908095076337 0.000000000000000 0.000000000000000 b -5.724954047538168 9.915911281333194 0.000000000000000 c 0.000000000000000 0.000000000000000 27.729001829999998 Atomic positions (fractional): 1 K 0.16666666666667 0.33333333333333 0.87448301594488 39.098 > 1 2 K 0.66666666666667 0.33333333333333 0.87448301594488 39.098 > 1 3 K 0.16666666666667 0.83333333333333 0.87448301594488 39.098 > 1 4 K 0.66666666666667 0.83333333333333 0.87448301594488 39.098 > 1 5 K 0.00000000000000 0.00000000000000 0.79218365072178 39.098 > 5 6 K 0.50000000000000 0.00000000000000 0.79218365072178 39.098 > 5 7 K 0.00000000000000 0.50000000000000 0.79218365072178 39.098 > 5 8 K 0.50000000000000 0.50000000000000 0.79218365072178 39.098 > 5 9 K 0.33333333333333 0.16666666666667 0.72215638388063 39.098 > 9 10 K 0.83333333333333 0.16666666666667 0.72215638388063 39.098 > 9 11 K 0.33333333333333 0.66666666666667 0.72215638388063 39.098 > 9 12 K 0.83333333333333 0.66666666666667 0.72215638388063 39.098 > 9 13 K 0.33333333333333 0.16666666666667 0.94451028278604 39.098 > 13 14 K 0.83333333333333 0.16666666666667 0.94451028278604 39.098 > 13 15 K 0.33333333333333 0.66666666666667 0.94451028278604 39.098 > 13 16 K 0.83333333333333 0.66666666666667 0.94451028278604 39.098 > 13 17 K 0.00000000000000 0.00000000000000 0.20781634927821 39.098 > 1 18 K 0.50000000000000 0.00000000000000 0.20781634927821 39.098 > 1 19 K 0.00000000000000 0.50000000000000 0.20781634927821 39.098 > 1 20 K 0.50000000000000 0.50000000000000 0.20781634927821 39.098 > 1 21 K 0.33333333333333 0.16666666666667 0.12551698405512 39.098 > 5 22 K 0.83333333333333 0.16666666666667 0.12551698405512 39.098 > 5 23 K 0.33333333333333 0.66666666666667 0.12551698405512 39.098 > 5 24 K 0.83333333333333 0.66666666666667 0.12551698405512 39.098 > 5 25 K 0.16666666666667 0.33333333333333 0.05548971721396 39.098 > 9 26 K 0.66666666666667 0.33333333333333 0.05548971721396 39.098 > 9 27 K 0.16666666666667 0.83333333333333 0.05548971721396 39.098 > 9 28 K 0.66666666666667 0.83333333333333 0.05548971721396 39.098 > 9 29 K 0.16666666666667 0.33333333333333 0.27784361611937 39.098 > 13 30 K 0.66666666666667 0.33333333333333 0.27784361611937 39.098 > 13 31 K 0.16666666666667 0.83333333333333 0.27784361611937 39.098 > 13 32 K 0.66666666666667 0.83333333333333 0.27784361611937 39.098 > 13 33 K 0.33333333333333 0.16666666666667 0.54114968261155 39.098 > 1 34 K 0.83333333333333 0.16666666666667 0.54114968261155 39.098 > 1 35 K 0.33333333333333 0.66666666666667 0.54114968261155 39.098 > 1 36 K 0.83333333333333 0.66666666666667 0.54114968261155 39.098 > 1 37 K 0.16666666666667 0.33333333333333 0.45885031738845 39.098 > 5 38 K 0.66666666666667 0.33333333333333 0.45885031738845 39.098 > 5 39 K 0.16666666666667 0.83333333333333 0.45885031738845 39.098 > 5 40 K 0.66666666666667 0.83333333333333 0.45885031738845 39.098 > 5 41 K 0.00000000000000 0.00000000000000 0.38882305054729 39.098 > 9 42 K 0.50000000000000 0.00000000000000 0.38882305054729 39.098 > 9 43 K 0.00000000000000 0.50000000000000 0.38882305054729 39.098 > 9 44 K 0.50000000000000 0.50000000000000 0.38882305054729 39.098 > 9 45 K 0.00000000000000 0.00000000000000 0.61117694945271 39.098 > 13 46 K 0.50000000000000 0.00000000000000 0.61117694945271 39.098 > 13 47 K 0.00000000000000 0.50000000000000 0.61117694945271 39.098 > 13 48 K 0.50000000000000 0.50000000000000 0.61117694945271 39.098 > 13 49 As 0.00000000000000 0.00000000000000 0.91041777660973 74.922 > 49 50 As 0.50000000000000 0.00000000000000 0.91041777660973 74.922 > 49 51 As 0.00000000000000 0.50000000000000 0.91041777660973 74.922 > 49 52 As 0.50000000000000 0.50000000000000 0.91041777660973 74.922 > 49 53 As 0.16666666666667 0.33333333333333 0.75624889005693 74.922 > 53 54 As 0.66666666666667 0.33333333333333 0.75624889005693 74.922 > 53 55 As 0.16666666666667 0.83333333333333 0.75624889005693 74.922 > 53 56 As 0.66666666666667 0.83333333333333 0.75624889005693 74.922 > 53 57 As 0.33333333333333 0.16666666666667 0.24375110994307 74.922 > 49 58 As 0.83333333333333 0.16666666666667 0.24375110994307 74.922 > 49 59 As 0.33333333333333 0.66666666666667 0.24375110994307 74.922 > 49 60 As 0.83333333333333 0.66666666666667 0.24375110994307 74.922 > 49 61 As 0.00000000000000 0.00000000000000 0.08958222339027 74.922 > 53 62 As 0.50000000000000 0.00000000000000 0.08958222339027 74.922 > 53 63 As 0.00000000000000 0.50000000000000 0.08958222339027 74.922 > 53 64 As 0.50000000000000 0.50000000000000 0.08958222339027 74.922 > 53 65 As 0.16666666666667 0.33333333333333 0.57708444327640 74.922 > 49 66 As 0.66666666666667 0.33333333333333 0.57708444327640 74.922 > 49 67 As 0.16666666666667 0.83333333333333 0.57708444327640 74.922 > 49 68 As 0.66666666666667 0.83333333333333 0.57708444327640 74.922 > 49 69 As 0.33333333333333 0.16666666666667 0.42291555672360 74.922 > 53 70 As 0.83333333333333 0.16666666666667 0.42291555672360 74.922 > 53 71 As 0.33333333333333 0.66666666666667 0.42291555672360 74.922 > 53 72 As 0.83333333333333 0.66666666666667 0.42291555672360 74.922 > 53 73 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 73 74 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 73 75 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 73 76 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 > 73 77 Hg 0.33333333333333 0.16666666666667 0.33333333333333 200.590 > 73 78 Hg 0.83333333333333 0.16666666666667 0.33333333333333 200.590 > 73 79 Hg 0.33333333333333 0.66666666666667 0.33333333333333 200.590 > 73 80 Hg 0.83333333333333 0.66666666666667 0.33333333333333 200.590 > 73 81 Hg 0.16666666666667 0.33333333333333 0.66666666666667 200.590 > 73 82 Hg 0.66666666666667 0.33333333333333 0.66666666666667 200.590 > 73 83 Hg 0.16666666666667 0.83333333333333 0.66666666666667 200.590 > 73 84 Hg 0.66666666666667 0.83333333333333 0.66666666666667 200.590 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8029871 0.0000000 0.0000000 0.0000000 4.8029871 0.0000000 0.0000000 0.0000000 7.0381476 -------------------------- Born effective charges -------------------------- 1 K 0.8816916 0.0000000 0.0000000 0.0000000 0.8816916 0.0000000 0.0000000 0.0000000 1.4096511 2 K 0.8816916 0.0000000 0.0000000 0.0000000 0.8816916 0.0000000 0.0000000 0.0000000 1.4096511 3 K 1.0798571 0.0000000 0.0000000 0.0000000 1.0798571 0.0000000 0.0000000 0.0000000 0.5605600 4 K 1.0798571 0.0000000 0.0000000 0.0000000 1.0798571 0.0000000 0.0000000 0.0000000 0.5605600 5 As -1.5434061 0.0000000 0.0000000 0.0000000 -1.5434061 0.0000000 0.0000000 0.0000000 -3.1584175 6 As -1.5434061 0.0000000 0.0000000 0.0000000 -1.5434061 0.0000000 0.0000000 0.0000000 -3.1584175 7 Hg -0.8362852 0.0000000 0.0000000 0.0000000 -0.8362852 0.0000000 0.0000000 0.0000000 2.3764127 ---------------------------------------------------------------------------- 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[ 9, 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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: -0.00000004 (xxz) -0.00000004 (xxz) -0.00000004 (xzx) 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 2026-01-08 08:11:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:11:43]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3m (166) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.862477023769087 1.652651880222197 9.243000609999990 b -2.862477023769081 1.652651880222197 9.243000609999990 c 0.000000000000003 -3.305303760444400 9.243000609999990 Atomic positions (fractional): 1 K 0.20781634927822 0.20781634927822 0.20781634927822 39.098 2 K 0.79218365072178 0.79218365072179 0.79218365072178 39.098 3 K 0.38882305054729 0.38882305054729 0.38882305054729 39.098 4 K 0.61117694945271 0.61117694945271 0.61117694945271 39.098 5 As 0.91041777660973 0.91041777660974 0.91041777660973 74.922 6 As 0.08958222339027 0.08958222339027 0.08958222339027 74.922 7 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.449908095076337 0.000000000000000 0.000000000000000 b -5.724954047538168 9.915911281333194 0.000000000000000 c 0.000000000000000 0.000000000000000 27.729001829999998 Atomic positions (fractional): 1 K 0.16666666666667 0.33333333333333 0.87448301594488 39.098 > 1 2 K 0.66666666666667 0.33333333333333 0.87448301594488 39.098 > 1 3 K 0.16666666666667 0.83333333333333 0.87448301594488 39.098 > 1 4 K 0.66666666666667 0.83333333333333 0.87448301594488 39.098 > 1 5 K 0.00000000000000 0.00000000000000 0.79218365072178 39.098 > 5 6 K 0.50000000000000 0.00000000000000 0.79218365072178 39.098 > 5 7 K 0.00000000000000 0.50000000000000 0.79218365072178 39.098 > 5 8 K 0.50000000000000 0.50000000000000 0.79218365072178 39.098 > 5 9 K 0.33333333333333 0.16666666666667 0.72215638388063 39.098 > 9 10 K 0.83333333333333 0.16666666666667 0.72215638388063 39.098 > 9 11 K 0.33333333333333 0.66666666666667 0.72215638388063 39.098 > 9 12 K 0.83333333333333 0.66666666666667 0.72215638388063 39.098 > 9 13 K 0.33333333333333 0.16666666666667 0.94451028278604 39.098 > 13 14 K 0.83333333333333 0.16666666666667 0.94451028278604 39.098 > 13 15 K 0.33333333333333 0.66666666666667 0.94451028278604 39.098 > 13 16 K 0.83333333333333 0.66666666666667 0.94451028278604 39.098 > 13 17 K 0.00000000000000 0.00000000000000 0.20781634927821 39.098 > 1 18 K 0.50000000000000 0.00000000000000 0.20781634927821 39.098 > 1 19 K 0.00000000000000 0.50000000000000 0.20781634927821 39.098 > 1 20 K 0.50000000000000 0.50000000000000 0.20781634927821 39.098 > 1 21 K 0.33333333333333 0.16666666666667 0.12551698405512 39.098 > 5 22 K 0.83333333333333 0.16666666666667 0.12551698405512 39.098 > 5 23 K 0.33333333333333 0.66666666666667 0.12551698405512 39.098 > 5 24 K 0.83333333333333 0.66666666666667 0.12551698405512 39.098 > 5 25 K 0.16666666666667 0.33333333333333 0.05548971721396 39.098 > 9 26 K 0.66666666666667 0.33333333333333 0.05548971721396 39.098 > 9 27 K 0.16666666666667 0.83333333333333 0.05548971721396 39.098 > 9 28 K 0.66666666666667 0.83333333333333 0.05548971721396 39.098 > 9 29 K 0.16666666666667 0.33333333333333 0.27784361611937 39.098 > 13 30 K 0.66666666666667 0.33333333333333 0.27784361611937 39.098 > 13 31 K 0.16666666666667 0.83333333333333 0.27784361611937 39.098 > 13 32 K 0.66666666666667 0.83333333333333 0.27784361611937 39.098 > 13 33 K 0.33333333333333 0.16666666666667 0.54114968261155 39.098 > 1 34 K 0.83333333333333 0.16666666666667 0.54114968261155 39.098 > 1 35 K 0.33333333333333 0.66666666666667 0.54114968261155 39.098 > 1 36 K 0.83333333333333 0.66666666666667 0.54114968261155 39.098 > 1 37 K 0.16666666666667 0.33333333333333 0.45885031738845 39.098 > 5 38 K 0.66666666666667 0.33333333333333 0.45885031738845 39.098 > 5 39 K 0.16666666666667 0.83333333333333 0.45885031738845 39.098 > 5 40 K 0.66666666666667 0.83333333333333 0.45885031738845 39.098 > 5 41 K 0.00000000000000 0.00000000000000 0.38882305054729 39.098 > 9 42 K 0.50000000000000 0.00000000000000 0.38882305054729 39.098 > 9 43 K 0.00000000000000 0.50000000000000 0.38882305054729 39.098 > 9 44 K 0.50000000000000 0.50000000000000 0.38882305054729 39.098 > 9 45 K 0.00000000000000 0.00000000000000 0.61117694945271 39.098 > 13 46 K 0.50000000000000 0.00000000000000 0.61117694945271 39.098 > 13 47 K 0.00000000000000 0.50000000000000 0.61117694945271 39.098 > 13 48 K 0.50000000000000 0.50000000000000 0.61117694945271 39.098 > 13 49 As 0.00000000000000 0.00000000000000 0.91041777660973 74.922 > 49 50 As 0.50000000000000 0.00000000000000 0.91041777660973 74.922 > 49 51 As 0.00000000000000 0.50000000000000 0.91041777660973 74.922 > 49 52 As 0.50000000000000 0.50000000000000 0.91041777660973 74.922 > 49 53 As 0.16666666666667 0.33333333333333 0.75624889005693 74.922 > 53 54 As 0.66666666666667 0.33333333333333 0.75624889005693 74.922 > 53 55 As 0.16666666666667 0.83333333333333 0.75624889005693 74.922 > 53 56 As 0.66666666666667 0.83333333333333 0.75624889005693 74.922 > 53 57 As 0.33333333333333 0.16666666666667 0.24375110994307 74.922 > 49 58 As 0.83333333333333 0.16666666666667 0.24375110994307 74.922 > 49 59 As 0.33333333333333 0.66666666666667 0.24375110994307 74.922 > 49 60 As 0.83333333333333 0.66666666666667 0.24375110994307 74.922 > 49 61 As 0.00000000000000 0.00000000000000 0.08958222339027 74.922 > 53 62 As 0.50000000000000 0.00000000000000 0.08958222339027 74.922 > 53 63 As 0.00000000000000 0.50000000000000 0.08958222339027 74.922 > 53 64 As 0.50000000000000 0.50000000000000 0.08958222339027 74.922 > 53 65 As 0.16666666666667 0.33333333333333 0.57708444327640 74.922 > 49 66 As 0.66666666666667 0.33333333333333 0.57708444327640 74.922 > 49 67 As 0.16666666666667 0.83333333333333 0.57708444327640 74.922 > 49 68 As 0.66666666666667 0.83333333333333 0.57708444327640 74.922 > 49 69 As 0.33333333333333 0.16666666666667 0.42291555672360 74.922 > 53 70 As 0.83333333333333 0.16666666666667 0.42291555672360 74.922 > 53 71 As 0.33333333333333 0.66666666666667 0.42291555672360 74.922 > 53 72 As 0.83333333333333 0.66666666666667 0.42291555672360 74.922 > 53 73 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 73 74 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 73 75 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 73 76 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 > 73 77 Hg 0.33333333333333 0.16666666666667 0.33333333333333 200.590 > 73 78 Hg 0.83333333333333 0.16666666666667 0.33333333333333 200.590 > 73 79 Hg 0.33333333333333 0.66666666666667 0.33333333333333 200.590 > 73 80 Hg 0.83333333333333 0.66666666666667 0.33333333333333 200.590 > 73 81 Hg 0.16666666666667 0.33333333333333 0.66666666666667 200.590 > 73 82 Hg 0.66666666666667 0.33333333333333 0.66666666666667 200.590 > 73 83 Hg 0.16666666666667 0.83333333333333 0.66666666666667 200.590 > 73 84 Hg 0.66666666666667 0.83333333333333 0.66666666666667 200.590 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.8029871 0.0000000 0.0000000 0.0000000 4.8029871 0.0000000 0.0000000 0.0000000 7.0381476 -------------------------- Born effective charges -------------------------- 1 K 0.8816916 0.0000000 0.0000000 0.0000000 0.8816916 0.0000000 0.0000000 0.0000000 1.4096511 2 K 0.8816916 0.0000000 0.0000000 0.0000000 0.8816916 0.0000000 0.0000000 0.0000000 1.4096511 3 K 1.0798571 0.0000000 0.0000000 0.0000000 1.0798571 0.0000000 0.0000000 0.0000000 0.5605600 4 K 1.0798571 0.0000000 0.0000000 0.0000000 1.0798571 0.0000000 0.0000000 0.0000000 0.5605600 5 As -1.5434061 0.0000000 0.0000000 0.0000000 -1.5434061 0.0000000 0.0000000 0.0000000 -3.1584175 6 As -1.5434061 0.0000000 0.0000000 0.0000000 -1.5434061 0.0000000 0.0000000 0.0000000 -3.1584175 7 Hg -0.8362852 0.0000000 0.0000000 0.0000000 -0.8362852 0.0000000 0.0000000 0.0000000 2.3764127 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000004 (xxz) -0.00000004 (xxz) -0.00000004 (xzx) 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 ... [ 10 10 10 ] 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: 0.65, Number of G-points: 323, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/116) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.068 ( 0.000 0.000 0.000) 0.000 1.068 ( 0.000 0.000 0.000) 0.000 1.827 ( 0.000 0.000 0.000) 0.000 1.827 ( 0.000 0.000 0.000) 0.000 2.031 ( 0.000 0.000 0.000) 0.000 2.244 ( 0.000 0.000 0.000) 0.000 3.158 ( 0.000 0.000 0.000) 0.000 3.180 ( 0.000 0.000 0.000) 0.000 3.180 ( 0.000 0.000 0.000) 0.000 3.292 ( 0.000 0.000 0.000) 0.000 3.400 ( 0.000 0.000 0.000) 0.000 3.400 ( 0.000 0.000 0.000) 0.000 3.502 ( 0.000 0.000 0.000) 0.000 3.502 ( 0.000 0.000 0.000) 0.000 3.644 ( 0.000 0.000 0.000) 0.000 3.644 ( 0.000 0.000 0.000) 0.000 6.015 ( 0.000 0.000 0.000) 0.000 6.882 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/116) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.300 ( 10.722 6.191 12.224) 17.399 0.371 ( 14.842 8.569 3.264) 17.446 0.617 ( 24.476 14.131 1.219) 28.289 1.119 ( 4.737 2.735 -3.740) 6.626 1.208 ( 10.638 6.142 1.393) 12.363 1.790 ( -4.599 -2.655 -1.683) 5.571 1.849 ( 1.613 0.931 1.849) 2.624 2.041 ( 0.032 0.018 1.716) 1.716 2.324 ( 6.057 3.497 -0.048) 6.994 3.014 ( -8.382 -4.839 -0.680) 9.703 3.108 ( -5.170 -2.985 -2.580) 6.503 3.212 ( -4.753 -2.744 6.155) 8.246 3.292 ( -6.957 -4.017 2.790) 8.504 3.317 ( 2.042 1.179 -1.327) 2.706 3.440 ( 0.459 0.265 -2.204) 2.267 3.588 ( 4.755 2.745 0.486) 5.512 3.663 ( 2.652 1.531 0.406) 3.089 3.688 ( 3.221 1.860 -1.113) 3.882 4.163 ( 1.474 0.851 -12.996) 13.107 6.003 ( -0.924 -0.533 -0.788) 1.326 6.903 ( -2.515 -1.452 14.199) 14.493 ======================= Grid point 2 (3/116) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( 9.372 5.411 11.184) 15.563 0.699 ( 11.936 6.891 3.306) 14.173 1.092 ( 14.440 8.337 1.228) 16.718 1.252 ( 8.051 4.648 -6.265) 11.211 1.496 ( 11.498 6.638 1.103) 13.322 1.700 ( -1.276 -0.737 0.206) 1.488 1.916 ( 3.147 1.817 3.745) 5.218 2.067 ( 2.919 1.685 -1.253) 3.596 2.501 ( 9.076 5.240 -0.852) 10.515 2.817 ( -7.982 -4.609 0.166) 9.219 2.949 ( -6.975 -4.027 -4.187) 9.077 3.109 ( -5.366 -3.098 3.955) 7.350 3.131 ( -7.586 -4.380 3.427) 9.406 3.317 ( -2.936 -1.695 -3.174) 4.644 3.400 ( -1.042 -0.602 1.388) 1.837 3.696 ( 3.955 2.283 2.135) 5.041 3.758 ( 3.022 1.745 -2.430) 4.252 3.761 ( 4.553 2.629 -0.218) 5.262 4.136 ( -0.958 -0.553 -6.312) 6.408 5.970 ( -1.447 -0.836 -1.420) 2.193 6.893 ( -1.742 -1.006 7.908) 8.160 ======================= Grid point 3 (4/116) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( 6.945 4.010 8.714) 11.842 0.934 ( 7.099 4.098 2.543) 8.582 1.267 ( 1.753 1.012 0.415) 2.066 1.444 ( 10.352 5.977 -6.635) 13.672 1.679 ( 4.381 2.529 0.613) 5.096 1.745 ( 2.617 1.511 1.977) 3.612 2.012 ( 3.178 1.835 5.583) 6.681 2.220 ( 10.694 6.174 -2.349) 12.570 2.650 ( -4.857 -2.804 1.302) 5.757 2.726 ( 8.193 4.730 -3.957) 10.255 2.771 ( -6.302 -3.639 -5.709) 9.249 2.969 ( -7.360 -4.249 3.834) 9.323 3.005 ( -4.090 -2.361 3.677) 5.986 3.193 ( -5.488 -3.169 0.814) 6.389 3.418 ( 1.636 0.945 -0.713) 2.019 3.780 ( 2.046 1.181 3.773) 4.452 3.809 ( 2.558 1.477 -3.956) 4.937 3.842 ( 2.285 1.319 -1.110) 2.862 4.069 ( -3.315 -1.914 -2.831) 4.762 5.930 ( -1.382 -0.798 -1.582) 2.247 6.880 ( -1.327 -0.766 5.155) 5.377 ======================= Grid point 4 (5/116) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( 3.668 2.118 4.778) 6.385 1.053 ( 2.855 1.649 1.116) 3.481 1.276 ( 0.229 0.132 -0.479) 0.547 1.668 ( 9.988 5.766 -5.271) 12.680 1.677 ( -2.772 -1.601 2.264) 3.921 1.847 ( 4.134 2.387 0.582) 4.809 2.070 ( -0.784 -0.453 6.347) 6.411 2.466 ( 9.893 5.712 -3.953) 12.088 2.560 ( -2.499 -1.443 0.703) 2.970 2.646 ( -1.830 -1.057 -6.380) 6.721 2.781 ( -3.155 -1.822 -1.809) 4.068 2.822 ( -6.320 -3.649 3.908) 8.278 2.975 ( -1.345 -0.777 1.453) 2.127 3.168 ( 4.366 2.521 3.609) 6.200 3.453 ( 1.123 0.648 -0.537) 1.403 3.815 ( 0.450 0.260 1.492) 1.580 3.852 ( 1.745 1.008 -1.589) 2.566 3.862 ( 0.824 0.476 -4.935) 5.026 3.970 ( -4.649 -2.684 2.085) 5.759 5.899 ( -0.817 -0.472 -1.050) 1.412 6.870 ( -0.744 -0.429 2.643) 2.779 ======================= Grid point 5 (6/116) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 0.000 0.000 -0.000) 0.000 1.086 ( 0.000 0.000 0.000) 0.000 1.281 ( 0.000 0.000 0.000) 0.000 1.639 ( 0.000 0.000 -0.000) 0.000 1.805 ( 0.000 0.000 -0.000) 0.000 1.899 ( 0.000 0.000 0.000) 0.000 2.044 ( -0.000 -0.000 0.000) 0.000 2.524 ( 0.000 0.000 0.000) 0.000 2.632 ( 0.000 0.000 -0.000) 0.000 2.639 ( 0.000 0.000 -0.000) 0.000 2.674 ( -0.000 -0.000 0.000) 0.000 2.736 ( 0.000 0.000 0.000) 0.000 2.950 ( 0.000 0.000 -0.000) 0.000 3.271 ( 0.000 0.000 0.000) 0.000 3.455 ( 0.000 0.000 0.000) 0.000 3.822 ( 0.000 0.000 0.000) 0.000 3.870 ( 0.000 0.000 0.000) 0.000 3.871 ( 0.000 0.000 -0.000) 0.000 3.900 ( 0.000 0.000 -0.000) 0.000 5.887 ( 0.000 0.000 0.000) 0.000 6.866 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/116) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.342 ( 0.000 10.445 16.909) 19.875 0.359 ( 0.000 16.726 1.017) 16.757 0.650 ( 0.000 27.324 7.565) 28.352 1.141 ( 0.000 6.745 0.227) 6.749 1.175 ( -0.000 11.138 -4.677) 12.080 1.805 ( 0.000 -4.230 1.223) 4.403 1.836 ( -0.000 1.044 -0.463) 1.142 2.047 ( 0.000 -1.351 2.271) 2.642 2.322 ( 0.000 6.778 -0.398) 6.790 3.019 ( -0.000 -9.248 0.111) 9.249 3.129 ( 0.000 -5.154 0.922) 5.236 3.159 ( -0.000 -6.875 -2.963) 7.486 3.272 ( -0.000 -8.190 -0.656) 8.216 3.331 ( 0.000 4.373 1.180) 4.529 3.455 ( 0.000 -2.401 0.546) 2.462 3.579 ( -0.000 4.211 -1.076) 4.346 3.658 ( -0.000 3.371 -0.429) 3.399 3.704 ( 0.000 4.644 1.585) 4.907 4.120 ( -0.000 7.147 -17.491) 18.895 6.001 ( -0.000 -1.256 -0.262) 1.283 6.971 ( 0.000 -7.426 21.211) 22.473 ======================= Grid point 13 (8/116) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( 5.787 8.168 14.716) 17.798 0.629 ( 9.194 12.455 3.089) 15.786 1.008 ( 8.329 16.921 4.296) 19.343 1.230 ( 2.246 11.399 -4.703) 12.534 1.385 ( 9.597 10.078 -1.121) 13.962 1.731 ( -3.048 -1.977 1.708) 4.015 1.877 ( 2.716 0.486 1.695) 3.238 2.059 ( 1.476 2.130 -1.334) 2.915 2.436 ( 4.682 7.633 -1.439) 9.070 2.887 ( -4.854 -7.857 0.791) 9.269 2.953 ( -5.929 -7.578 -1.117) 9.686 3.117 ( -1.719 -8.989 0.497) 9.165 3.253 ( 5.875 -4.431 -0.124) 7.360 3.284 ( -8.664 2.094 1.243) 9.000 3.413 ( -0.427 -4.577 -2.317) 5.148 3.678 ( 3.024 3.643 -1.215) 4.889 3.697 ( 3.285 3.556 -0.028) 4.841 3.756 ( 0.000 4.132 1.056) 4.265 4.127 ( -0.246 2.689 -8.475) 8.895 5.976 ( -0.952 -1.392 -0.743) 1.843 6.949 ( -2.221 -3.383 12.616) 13.250 ======================= Grid point 14 (9/116) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 5.865 5.709 12.075) 14.587 0.897 ( 6.842 8.995 3.625) 11.868 1.224 ( 4.280 3.579 0.357) 5.591 1.393 ( 3.374 11.121 -5.981) 13.071 1.612 ( 6.626 5.206 -0.822) 8.467 1.748 ( 2.287 4.185 3.801) 6.099 1.960 ( 5.740 1.321 3.227) 6.716 2.147 ( 4.595 6.472 -2.143) 8.221 2.611 ( 7.154 5.544 -3.151) 9.583 2.716 ( -6.164 -5.580 0.005) 8.315 2.791 ( -3.813 -5.900 -1.015) 7.097 2.978 ( -3.300 -9.585 2.088) 10.350 3.143 ( -9.184 1.540 0.401) 9.321 3.307 ( -2.428 1.230 0.140) 2.725 3.331 ( 2.931 -5.957 -0.889) 6.699 3.741 ( 3.122 0.642 -1.235) 3.418 3.775 ( 1.722 0.719 -2.757) 3.330 3.819 ( 2.138 3.712 1.858) 4.669 4.099 ( -2.215 0.278 -3.467) 4.123 5.939 ( -1.283 -1.104 -1.086) 2.011 6.923 ( -2.046 -1.825 8.055) 8.508 ======================= Grid point 15 (10/116) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( 3.481 3.748 8.088) 9.570 1.060 ( 1.990 5.884 2.704) 6.774 1.270 ( 0.538 -0.128 -0.135) 0.569 1.552 ( 6.941 7.320 -5.888) 11.680 1.709 ( 0.574 0.060 0.560) 0.805 1.841 ( 1.738 6.835 1.692) 7.253 2.102 ( 3.105 3.585 5.840) 7.523 2.331 ( 9.216 6.003 -3.260) 11.471 2.567 ( -3.047 -5.573 -0.543) 6.375 2.625 ( -1.645 -4.499 -4.006) 6.245 2.811 ( 1.959 4.346 -3.551) 5.944 2.835 ( -3.261 -8.602 3.090) 9.704 3.018 ( -5.321 -0.788 2.224) 5.820 3.246 ( -3.248 5.112 1.610) 6.267 3.384 ( 4.426 -2.080 -0.535) 4.919 3.784 ( 1.233 -1.260 -4.245) 4.596 3.788 ( 3.301 -1.472 -1.651) 3.974 3.873 ( -0.091 2.578 0.268) 2.593 4.036 ( -3.787 -1.130 1.314) 4.165 5.907 ( -1.006 -0.563 -0.784) 1.395 6.899 ( -1.709 -1.055 4.864) 5.263 ======================= Grid point 16 (11/116) ======================= q-point: ( 0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( -0.148 1.902 3.503) 3.989 1.118 ( -1.090 3.527 1.122) 3.858 1.278 ( 0.507 0.449 -0.512) 0.849 1.649 ( -0.471 -1.119 0.639) 1.372 1.739 ( 4.287 2.519 -3.105) 5.862 1.947 ( 1.138 7.936 -1.596) 8.174 2.127 ( -5.813 1.617 6.054) 8.547 2.466 ( 3.142 -2.598 -3.783) 5.562 2.553 ( 5.527 0.815 -0.474) 5.607 2.588 ( 3.217 -2.199 -2.783) 4.789 2.721 ( -2.471 -4.964 3.333) 6.470 2.779 ( -5.556 2.025 -1.958) 6.229 2.960 ( -0.853 -2.539 2.059) 3.379 3.324 ( 0.726 8.064 1.905) 8.318 3.411 ( 1.339 -3.094 -0.886) 3.486 3.776 ( 2.832 -1.875 -7.542) 8.271 3.812 ( 1.655 -1.196 -1.476) 2.519 3.886 ( -0.428 1.582 0.178) 1.649 3.967 ( -3.655 -1.368 5.745) 6.945 5.890 ( -0.331 -0.002 0.030) 0.332 6.878 ( -1.164 -0.469 2.060) 2.412 ======================= Grid point 17 (12/116) ======================= q-point: (-0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( -4.098 -0.262 -0.905) 4.205 1.111 ( -3.213 2.154 -0.163) 3.871 1.282 ( -0.354 -0.113 0.136) 0.395 1.642 ( 0.845 0.448 -0.521) 1.089 1.759 ( -2.062 -2.563 0.434) 3.318 1.962 ( -8.593 3.994 0.908) 9.519 2.073 ( -1.051 3.778 -3.180) 5.049 2.486 ( 3.672 -2.221 -0.516) 4.322 2.563 ( -4.665 -5.322 1.551) 7.245 2.611 ( 3.526 -5.554 1.541) 6.757 2.694 ( 3.534 1.115 -1.697) 4.075 2.797 ( 2.142 7.515 1.432) 7.945 2.950 ( 1.420 -1.742 0.383) 2.280 3.302 ( -8.580 3.909 -1.958) 9.629 3.417 ( 2.075 -3.067 0.196) 3.708 3.790 ( 3.086 -3.217 -4.473) 6.315 3.820 ( 0.661 0.069 -0.841) 1.072 3.892 ( -0.338 -0.062 -0.198) 0.397 3.955 ( 0.670 2.121 5.496) 5.929 5.895 ( 0.483 0.387 0.867) 1.065 6.864 ( -0.462 -0.026 -0.349) 0.580 ======================= Grid point 18 (13/116) ======================= q-point: (-0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( -7.429 -2.040 -3.922) 8.645 1.038 ( -6.824 0.701 -1.250) 6.973 1.271 ( -0.427 -0.747 0.227) 0.889 1.609 ( -7.496 -2.010 4.291) 8.868 1.696 ( -0.893 0.326 -1.786) 2.023 1.832 ( -8.261 1.376 0.182) 8.377 2.039 ( -4.176 -0.065 -5.272) 6.726 2.361 ( -10.187 -5.775 1.844) 11.854 2.565 ( 6.045 0.259 -0.811) 6.105 2.665 ( 6.594 -2.697 3.236) 7.825 2.805 ( 7.392 -0.424 -2.169) 7.715 2.850 ( -4.847 -0.871 3.270) 5.912 2.994 ( 3.804 6.182 -2.060) 7.545 3.229 ( -2.940 6.939 -1.283) 7.645 3.388 ( 0.163 -5.505 0.105) 5.508 3.780 ( 0.412 -2.062 -2.130) 2.993 3.818 ( -0.237 -1.504 0.873) 1.755 3.870 ( -1.831 -0.502 -0.413) 1.943 4.045 ( 3.560 2.859 3.106) 5.523 5.919 ( 1.208 0.522 1.225) 1.798 6.859 ( 0.213 0.213 -2.043) 2.065 ======================= Grid point 19 (14/116) ======================= q-point: (-0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( -10.246 -2.403 -4.249) 11.349 0.869 ( -11.775 -0.935 -1.509) 11.908 1.220 ( -5.639 -2.071 -0.011) 6.007 1.452 ( -11.614 1.503 4.414) 12.515 1.613 ( -7.519 -2.967 -1.258) 8.181 1.720 ( -4.591 -0.320 -0.658) 4.649 1.926 ( -3.437 -2.603 -2.718) 5.097 2.162 ( -7.922 -0.692 0.350) 7.960 2.627 ( -7.472 -2.287 -0.006) 7.814 2.723 ( 4.894 1.527 1.238) 5.274 2.803 ( 9.047 -2.133 1.086) 9.358 2.959 ( 9.381 -0.251 -1.607) 9.521 3.137 ( 2.657 9.617 -0.447) 9.987 3.308 ( 2.390 4.258 0.069) 4.884 3.333 ( 2.366 -6.405 -0.216) 6.831 3.746 ( -2.227 -0.793 -0.497) 2.416 3.790 ( -2.272 -0.310 -1.030) 2.514 3.809 ( -3.453 -2.186 1.012) 4.210 4.133 ( 2.634 1.415 2.500) 3.897 5.953 ( 1.613 0.383 0.894) 1.883 6.860 ( 0.634 0.211 -2.492) 2.580 ======================= Grid point 20 (15/116) ======================= q-point: (-0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( -12.338 0.000 0.000) 12.338 0.613 ( -15.802 0.000 0.000) 15.802 0.984 ( -20.183 0.000 0.000) 20.183 1.258 ( -10.810 0.000 0.000) 10.810 1.389 ( -13.347 0.000 0.000) 13.347 1.722 ( 3.944 -0.000 -0.000) 3.944 1.867 ( -1.856 0.000 0.000) 1.856 2.068 ( -3.289 0.000 0.000) 3.289 2.444 ( -9.305 0.000 0.000) 9.305 2.883 ( 9.265 -0.000 -0.000) 9.265 2.960 ( 9.933 -0.000 -0.000) 9.933 3.114 ( 8.499 -0.000 -0.000) 8.499 3.252 ( 1.380 -0.000 -0.000) 1.380 3.278 ( 1.715 -0.000 -0.000) 1.715 3.426 ( 4.377 -0.000 -0.000) 4.377 3.685 ( -4.655 0.000 0.000) 4.655 3.697 ( -5.436 0.000 0.000) 5.436 3.751 ( -3.210 0.000 0.000) 3.210 4.179 ( 1.237 -0.000 -0.000) 1.237 5.985 ( 1.516 -0.000 -0.000) 1.516 6.867 ( 0.656 -0.000 -0.000) 0.656 ======================= Grid point 23 (16/116) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( 0.000 9.096 15.644) 18.096 0.676 ( 0.000 13.752 1.123) 13.798 1.134 ( 0.000 13.739 4.432) 14.436 1.320 ( -0.000 10.479 -0.834) 10.512 1.410 ( -0.000 14.667 -4.106) 15.231 1.760 ( 0.000 -0.897 3.984) 4.083 1.865 ( 0.000 2.116 -0.007) 2.116 2.049 ( -0.000 2.347 -1.882) 3.008 2.478 ( -0.000 9.124 -3.425) 9.746 2.831 ( 0.000 -8.629 1.035) 8.691 2.990 ( -0.000 -8.064 -2.166) 8.350 3.036 ( -0.000 -4.086 -1.243) 4.271 3.116 ( 0.000 -7.737 3.504) 8.493 3.318 ( -0.000 -6.518 -2.865) 7.120 3.414 ( 0.000 1.124 1.764) 2.092 3.638 ( -0.000 3.082 -2.637) 4.056 3.729 ( -0.000 2.728 -1.789) 3.263 3.817 ( 0.000 4.574 2.320) 5.129 4.132 ( -0.000 2.647 -6.699) 7.203 5.968 ( -0.000 -1.715 -0.128) 1.720 6.974 ( 0.000 -4.020 11.730) 12.400 ======================= Grid point 24 (17/116) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( 2.627 7.759 12.445) 14.900 0.882 ( 6.521 10.005 3.500) 12.445 1.239 ( 0.048 5.259 1.193) 5.393 1.448 ( 1.772 10.264 -4.637) 11.402 1.571 ( 4.459 7.374 -0.721) 8.648 1.777 ( 0.772 4.341 4.264) 6.134 1.918 ( 2.653 3.317 2.075) 4.727 2.129 ( 3.944 7.253 -2.000) 8.495 2.567 ( 2.590 5.000 -5.859) 8.126 2.740 ( -3.010 -4.965 0.155) 5.808 2.829 ( -5.734 -4.883 0.631) 7.558 2.941 ( -2.772 -7.891 1.043) 8.429 3.150 ( 6.265 -7.031 0.919) 9.462 3.279 ( 1.670 -3.013 -1.920) 3.943 3.341 ( -6.667 1.215 0.235) 6.781 3.698 ( 2.450 0.084 -3.023) 3.892 3.747 ( 1.570 1.490 -1.800) 2.815 3.855 ( -0.797 3.682 2.247) 4.387 4.123 ( -1.163 1.039 -3.610) 3.933 5.943 ( -0.788 -1.376 -0.162) 1.593 6.963 ( -1.430 -2.764 8.846) 9.377 ======================= Grid point 25 (18/116) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 2.542 5.372 9.697) 11.373 1.084 ( 4.574 6.526 3.834) 8.844 1.267 ( -0.404 0.945 0.380) 1.095 1.536 ( 1.698 7.720 -6.349) 10.139 1.672 ( 3.119 0.651 -0.501) 3.225 1.900 ( 2.581 7.223 1.910) 7.905 2.061 ( 7.032 5.836 4.460) 10.168 2.282 ( 4.174 8.699 -0.773) 9.679 2.548 ( -2.004 -6.861 -1.646) 7.335 2.613 ( -4.067 -4.026 -3.079) 6.498 2.793 ( 0.516 -1.678 -1.813) 2.524 2.834 ( -1.936 -0.841 2.416) 3.208 3.105 ( -3.112 -6.669 -0.779) 7.401 3.252 ( -0.705 1.649 -1.562) 2.378 3.348 ( 3.188 2.239 0.933) 4.006 3.702 ( 2.409 -3.431 -1.913) 4.608 3.767 ( -0.624 1.094 -3.095) 3.342 3.890 ( 0.616 1.361 1.916) 2.430 4.086 ( -2.593 -0.120 -0.801) 2.717 5.916 ( -0.947 -0.700 -0.128) 1.184 6.937 ( -1.882 -1.655 5.938) 6.446 ======================= Grid point 26 (19/116) ======================= q-point: ( 0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( 0.250 3.363 5.692) 6.616 1.184 ( -0.526 3.931 2.767) 4.835 1.269 ( 0.582 0.258 -0.690) 0.939 1.621 ( 2.567 2.688 -2.716) 4.603 1.713 ( 1.611 1.263 -0.910) 2.241 2.008 ( 1.289 8.451 -1.352) 8.655 2.241 ( 2.069 5.645 5.687) 8.276 2.396 ( -0.691 -1.223 -1.380) 1.969 2.462 ( 3.789 -0.345 -1.078) 3.955 2.520 ( -0.838 -4.683 -0.410) 4.775 2.730 ( -0.561 -2.161 -0.120) 2.236 2.842 ( -1.299 0.331 -2.621) 2.944 2.971 ( -4.475 -4.523 1.159) 6.467 3.292 ( 3.469 0.159 -0.646) 3.533 3.440 ( 2.034 6.014 -0.248) 6.354 3.704 ( 1.177 -3.016 -2.288) 3.965 3.748 ( 1.203 -0.677 -2.813) 3.133 3.902 ( -0.233 -0.923 0.904) 1.313 4.032 ( -3.227 -0.357 1.876) 3.750 5.899 ( -0.577 -0.081 0.200) 0.616 6.908 ( -1.844 -0.845 3.247) 3.828 ======================= Grid point 27 (20/116) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( -3.650 1.235 1.833) 4.266 1.188 ( -2.499 2.381 0.486) 3.486 1.283 ( 0.363 0.277 -0.455) 0.645 1.643 ( 0.057 0.121 0.834) 0.844 1.748 ( 0.552 0.745 -1.603) 1.852 2.108 ( 0.312 9.013 -4.162) 9.932 2.212 ( -10.176 2.443 5.356) 11.756 2.386 ( 4.834 -2.637 -3.383) 6.463 2.468 ( 1.576 -7.437 2.182) 7.909 2.547 ( 2.409 -0.511 -0.308) 2.482 2.741 ( -3.457 2.705 0.798) 4.462 2.810 ( 3.377 2.139 -3.930) 5.606 2.900 ( 0.435 -3.894 3.667) 5.366 3.328 ( 1.893 -2.972 -0.210) 3.530 3.502 ( -4.353 6.946 0.264) 8.201 3.672 ( 2.277 -2.601 -6.410) 7.283 3.790 ( 3.420 -0.567 0.791) 3.556 3.879 ( -0.039 -2.505 0.170) 2.511 3.997 ( -1.579 0.941 3.012) 3.529 5.896 ( 0.071 0.241 0.547) 0.602 6.881 ( -1.440 -0.295 1.046) 1.804 ======================= Grid point 28 (21/116) ======================= q-point: (-0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( -7.047 -0.299 -0.626) 7.081 1.150 ( -4.522 1.401 -0.328) 4.745 1.276 ( -0.724 -0.387 0.096) 0.826 1.660 ( 0.421 1.283 0.888) 1.616 1.719 ( -2.539 -1.527 -0.828) 3.076 2.055 ( -12.005 3.536 2.692) 12.801 2.118 ( -5.142 2.116 -4.070) 6.891 2.442 ( -1.724 -5.347 1.074) 5.720 2.454 ( 5.627 -0.428 -1.109) 5.751 2.525 ( 2.891 -2.778 0.809) 4.090 2.730 ( 1.414 1.931 -0.576) 2.461 2.894 ( 0.737 -2.697 1.282) 3.076 2.954 ( 6.051 5.522 0.066) 8.192 3.304 ( -0.492 -3.202 0.442) 3.269 3.425 ( -8.467 3.532 -1.017) 9.230 3.698 ( 4.315 -2.424 -2.538) 5.562 3.819 ( -0.071 -0.309 1.106) 1.151 3.874 ( 0.963 -0.780 -0.828) 1.491 4.024 ( 2.066 1.372 1.951) 3.156 5.909 ( 0.783 0.240 0.539) 0.980 6.861 ( -0.793 -0.019 -0.223) 0.824 ======================= Grid point 29 (22/116) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( -9.244 0.000 0.000) 9.244 1.044 ( -8.393 0.000 0.000) 8.393 1.261 ( -0.982 0.000 0.000) 0.982 1.624 ( -6.307 0.000 0.000) 6.307 1.676 ( -1.434 0.000 0.000) 1.434 1.875 ( -11.517 0.000 0.000) 11.517 1.995 ( -6.663 0.000 0.000) 6.663 2.304 ( -8.499 0.000 0.000) 8.499 2.568 ( 7.232 -0.000 -0.000) 7.232 2.635 ( 8.492 -0.000 -0.000) 8.492 2.811 ( 6.630 -0.000 -0.000) 6.630 2.819 ( -7.611 0.000 0.000) 7.611 3.114 ( 7.358 -0.000 -0.000) 7.358 3.272 ( -0.765 0.000 0.000) 0.765 3.328 ( -3.215 0.000 0.000) 3.215 3.737 ( 1.807 -0.000 -0.000) 1.807 3.813 ( -0.609 0.000 0.000) 0.609 3.857 ( -2.367 0.000 0.000) 2.367 4.089 ( 3.517 -0.000 -0.000) 3.517 5.930 ( 1.362 -0.000 -0.000) 1.362 6.853 ( -0.078 0.000 0.000) 0.078 ======================= Grid point 34 (23/116) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( 0.000 9.636 1.774) 9.798 0.928 ( 0.000 7.240 13.130) 14.994 1.289 ( 0.000 2.423 1.444) 2.820 1.512 ( -0.000 9.381 -4.521) 10.413 1.588 ( -0.000 3.479 -1.160) 3.667 1.825 ( 0.000 2.484 3.694) 4.451 1.937 ( 0.000 4.500 3.259) 5.556 2.194 ( 0.000 13.702 -0.746) 13.722 2.553 ( -0.000 0.238 -6.798) 6.803 2.744 ( -0.000 0.343 -2.462) 2.486 2.789 ( -0.000 -9.183 -4.318) 10.147 2.969 ( 0.000 -2.377 3.271) 4.044 3.009 ( 0.000 -6.110 5.148) 7.990 3.193 ( 0.000 -3.637 0.551) 3.679 3.433 ( -0.000 0.443 -0.726) 0.851 3.669 ( -0.000 1.975 -2.542) 3.220 3.713 ( -0.000 -2.304 -4.225) 4.812 3.910 ( 0.000 3.033 1.840) 3.547 4.131 ( -0.000 0.540 -2.434) 2.493 5.937 ( 0.000 -1.259 0.328) 1.301 6.977 ( 0.000 -2.610 7.634) 8.068 ======================= Grid point 35 (24/116) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( 1.262 6.001 7.191) 9.451 1.076 ( 4.102 5.800 5.291) 8.858 1.299 ( -1.121 0.780 1.433) 1.980 1.574 ( 0.096 6.501 -6.107) 8.920 1.628 ( 2.166 0.734 -0.320) 2.309 1.889 ( 3.957 2.981 1.484) 5.172 2.045 ( 3.986 6.453 5.159) 9.173 2.352 ( 1.139 13.248 0.808) 13.322 2.505 ( -1.188 -4.575 -3.175) 5.694 2.647 ( -4.353 -3.753 -5.231) 7.772 2.732 ( 0.537 -5.773 -3.591) 6.820 2.898 ( -3.476 0.897 2.602) 4.433 3.019 ( 1.829 -4.752 2.396) 5.628 3.255 ( 6.816 0.380 1.751) 7.048 3.371 ( -5.764 1.971 -1.120) 6.194 3.631 ( -0.352 -4.272 -4.079) 5.917 3.744 ( 3.631 0.230 -2.137) 4.219 3.924 ( -1.732 1.784 1.495) 2.901 4.116 ( -1.241 -0.108 -1.049) 1.628 5.923 ( -0.544 -0.734 0.397) 0.996 6.968 ( -1.146 -1.793 5.495) 5.893 ======================= Grid point 36 (25/116) ======================= q-point: ( 0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 0.590 3.481 5.127) 6.225 1.199 ( 3.319 2.121 2.879) 4.878 1.282 ( -1.783 0.477 0.587) 1.937 1.618 ( 0.722 3.963 -3.530) 5.356 1.683 ( 2.980 1.710 -0.092) 3.437 2.006 ( 5.521 2.663 -1.309) 6.268 2.224 ( 5.587 5.837 4.039) 9.034 2.417 ( -1.358 -3.385 0.821) 3.739 2.477 ( -2.545 7.310 1.125) 7.822 2.520 ( -2.888 -1.867 -2.060) 4.009 2.672 ( 1.754 -6.063 -2.480) 6.781 2.854 ( -2.096 -1.613 -1.527) 3.054 2.997 ( -1.864 -1.772 0.906) 2.727 3.302 ( -2.807 2.889 -0.698) 4.088 3.400 ( 5.512 2.778 -1.344) 6.317 3.596 ( 4.191 -5.495 -0.521) 6.930 3.777 ( -0.383 1.730 -2.083) 2.735 3.899 ( -1.897 -1.245 1.116) 2.529 4.081 ( -2.206 -0.170 0.109) 2.215 5.909 ( -0.607 -0.191 0.359) 0.730 6.944 ( -1.775 -0.941 3.141) 3.728 ======================= Grid point 37 (26/116) ======================= q-point: ( 0.60 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( -1.617 1.478 2.114) 3.044 1.244 ( -1.974 0.577 1.368) 2.469 1.267 ( 1.516 0.260 -0.804) 1.736 1.643 ( 0.230 0.818 -0.390) 0.935 1.748 ( 1.444 1.860 -0.255) 2.368 2.128 ( 5.402 3.610 -1.709) 6.718 2.286 ( 0.789 -0.898 -2.477) 2.750 2.376 ( -4.452 -3.302 3.282) 6.441 2.458 ( -2.642 2.978 5.010) 6.399 2.526 ( -0.055 3.179 -2.129) 3.826 2.678 ( 6.325 -4.421 -3.214) 8.360 2.821 ( 0.381 1.137 0.222) 1.220 2.911 ( -5.468 -2.065 0.694) 5.886 3.298 ( -0.278 0.359 -0.095) 0.464 3.490 ( 4.991 0.315 -2.929) 5.796 3.680 ( 6.870 -0.210 2.182) 7.212 3.745 ( -5.517 3.100 -2.164) 6.688 3.850 ( -0.382 -4.005 0.474) 4.051 4.043 ( -2.131 0.226 0.708) 2.257 5.901 ( -0.292 0.064 0.268) 0.402 6.912 ( -1.900 -0.315 1.128) 2.232 ======================= Grid point 38 (27/116) ======================= q-point: (-0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( -5.303 0.000 0.000) 5.303 1.213 ( -2.143 0.000 0.000) 2.143 1.284 ( 0.000 -0.000 -0.000) 0.000 1.653 ( 0.783 -0.000 -0.000) 0.783 1.752 ( -1.661 0.000 0.000) 1.661 2.201 ( -2.010 0.000 0.000) 2.010 2.280 ( -8.652 0.000 0.000) 8.652 2.321 ( 6.022 -0.000 -0.000) 6.022 2.387 ( -0.235 0.000 0.000) 0.235 2.540 ( -1.352 0.000 0.000) 1.352 2.780 ( -5.549 0.000 0.000) 5.549 2.786 ( 7.995 -0.000 -0.000) 7.995 2.899 ( 4.191 -0.000 -0.000) 4.191 3.292 ( -0.220 0.000 0.000) 0.220 3.585 ( 5.982 -0.000 -0.000) 5.982 3.614 ( -9.650 0.000 0.000) 9.650 3.805 ( 5.543 -0.000 -0.000) 5.543 3.825 ( -0.198 0.000 0.000) 0.198 4.021 ( -0.592 0.000 0.000) 0.592 5.902 ( 0.226 -0.000 -0.000) 0.226 6.882 ( -1.544 0.000 0.000) 1.544 ======================= Grid point 45 (28/116) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( 0.000 5.133 2.006) 5.511 1.118 ( 0.000 3.625 6.880) 7.776 1.321 ( 0.000 0.284 2.287) 2.305 1.608 ( -0.000 4.073 -5.766) 7.060 1.617 ( 0.000 1.201 0.556) 1.323 1.868 ( 0.000 0.280 0.778) 0.827 2.104 ( 0.000 8.215 6.248) 10.321 2.461 ( 0.000 2.110 0.644) 2.206 2.483 ( -0.000 4.556 -2.144) 5.035 2.566 ( -0.000 -9.366 -5.207) 10.717 2.714 ( -0.000 2.003 -7.412) 7.678 2.941 ( 0.000 -3.608 3.398) 4.956 2.999 ( 0.000 0.681 3.913) 3.971 3.190 ( 0.000 1.461 3.666) 3.946 3.430 ( -0.000 0.187 -1.949) 1.958 3.592 ( -0.000 -5.327 -4.747) 7.135 3.684 ( -0.000 0.987 -1.468) 1.768 3.964 ( 0.000 1.403 0.948) 1.693 4.120 ( -0.000 -0.429 -0.605) 0.742 5.923 ( 0.000 -0.512 0.492) 0.710 6.979 ( 0.000 -1.343 3.935) 4.158 ======================= Grid point 46 (29/116) ======================= q-point: ( 0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( 1.143 2.610 1.952) 3.454 1.171 ( 1.781 0.720 1.916) 2.714 1.321 ( -1.302 0.430 1.857) 2.309 1.629 ( 0.772 2.257 -2.828) 3.699 1.653 ( 2.238 1.424 0.593) 2.718 1.909 ( 4.569 -0.423 -0.538) 4.620 2.239 ( 2.291 7.816 5.221) 9.675 2.394 ( -0.790 -4.078 -1.073) 4.290 2.515 ( 2.749 -2.805 -5.099) 6.436 2.551 ( 1.735 -1.160 1.113) 2.365 2.650 ( -7.575 3.378 -1.804) 8.489 2.885 ( -3.264 -1.355 0.334) 3.550 3.013 ( -0.045 0.196 1.448) 1.462 3.312 ( 7.267 3.610 2.612) 8.524 3.396 ( -2.705 0.486 -1.080) 2.953 3.491 ( -1.595 -5.332 -3.270) 6.455 3.737 ( 3.872 0.129 -0.851) 3.967 3.953 ( -2.747 0.463 0.492) 2.828 4.106 ( -0.987 -0.303 -0.159) 1.044 5.917 ( -0.377 -0.177 0.287) 0.506 6.970 ( -1.054 -0.623 1.889) 2.252 ======================= Grid point 47 (30/116) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( 0.059 -0.000 -0.000) 0.059 1.223 ( 3.003 -0.000 -0.000) 3.003 1.293 ( -2.443 0.000 0.000) 2.443 1.647 ( 0.206 -0.000 -0.000) 0.206 1.715 ( 3.240 -0.000 -0.000) 3.240 2.013 ( 7.314 -0.000 -0.000) 7.314 2.281 ( -0.488 0.000 0.000) 0.488 2.464 ( -5.268 0.000 0.000) 5.268 2.476 ( 5.868 -0.000 -0.000) 5.868 2.529 ( 1.684 -0.000 -0.000) 1.684 2.591 ( -2.777 0.000 0.000) 2.777 2.822 ( -2.100 0.000 0.000) 2.100 2.995 ( -3.223 0.000 0.000) 3.223 3.333 ( -3.097 0.000 0.000) 3.097 3.428 ( 1.130 -0.000 -0.000) 1.130 3.523 ( 9.920 -0.000 -0.000) 9.920 3.794 ( 2.513 -0.000 -0.000) 2.513 3.882 ( -5.454 0.000 0.000) 5.454 4.080 ( -1.784 0.000 0.000) 1.784 5.909 ( -0.468 0.000 0.000) 0.468 6.945 ( -1.745 0.000 0.000) 1.745 ======================= Grid point 58 (31/116) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( 0.000 0.000 0.000) 0.000 1.170 ( 0.000 0.000 0.000) 0.000 1.340 ( 0.000 0.000 0.000) 0.000 1.622 ( 0.000 0.000 0.000) 0.000 1.641 ( 0.000 0.000 0.000) 0.000 1.866 ( 0.000 0.000 0.000) 0.000 2.310 ( 0.000 0.000 0.000) 0.000 2.357 ( -0.000 -0.000 -0.000) 0.000 2.424 ( 0.000 0.000 0.000) 0.000 2.548 ( 0.000 0.000 0.000) 0.000 2.748 ( 0.000 0.000 0.000) 0.000 2.916 ( 0.000 0.000 0.000) 0.000 3.015 ( 0.000 0.000 0.000) 0.000 3.254 ( 0.000 0.000 0.000) 0.000 3.399 ( 0.000 0.000 0.000) 0.000 3.511 ( 0.000 0.000 0.000) 0.000 3.689 ( 0.000 0.000 0.000) 0.000 3.981 ( 0.000 0.000 0.000) 0.000 4.112 ( -0.000 0.000 -0.000) 0.000 5.920 ( 0.000 0.000 0.000) 0.000 6.980 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 116 (32/116) ======================= q-point: ( 0.10 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.132 ( 0.000 -0.000 12.218) 12.218 0.132 ( 0.000 -0.000 12.218) 12.218 0.390 ( 0.000 -0.000 35.408) 35.408 1.049 ( -0.000 0.000 -3.495) 3.495 1.049 ( -0.000 0.000 -3.495) 3.495 1.834 ( 0.000 -0.000 1.189) 1.189 1.834 ( 0.000 -0.000 1.189) 1.189 2.172 ( -0.000 0.000 -2.558) 2.558 2.247 ( 0.000 -0.000 0.438) 0.438 3.170 ( 0.000 -0.000 2.005) 2.005 3.173 ( -0.000 0.000 -1.164) 1.164 3.173 ( -0.000 0.000 -1.164) 1.164 3.407 ( 0.000 -0.000 1.256) 1.256 3.407 ( 0.000 -0.000 1.256) 1.256 3.503 ( 0.000 -0.000 0.327) 0.327 3.503 ( 0.000 -0.000 0.327) 0.327 3.569 ( -0.000 0.000 -5.986) 5.986 3.644 ( 0.000 0.000 0.030) 0.030 3.644 ( -0.000 -0.000 0.030) 0.030 6.031 ( 0.000 -0.000 2.719) 2.719 7.377 ( -0.000 0.000 -0.107) 0.107 ======================= Grid point 117 (33/116) ======================= q-point: ( 0.20 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( 13.659 7.886 6.863) 17.200 0.481 ( 11.182 6.456 14.258) 19.236 0.700 ( 17.304 9.991 16.230) 25.742 1.063 ( 3.852 2.224 -6.505) 7.881 1.204 ( 11.642 6.722 -2.209) 13.624 1.781 ( -3.934 -2.271 0.476) 4.567 1.873 ( 2.228 1.286 2.398) 3.517 2.061 ( -3.141 -1.813 1.049) 3.775 2.320 ( 5.651 3.263 -0.585) 6.552 3.011 ( -7.512 -4.337 0.282) 8.679 3.079 ( -5.834 -3.368 -2.556) 7.205 3.265 ( -5.842 -3.373 2.266) 7.116 3.312 ( -0.227 -0.131 1.294) 1.320 3.326 ( -6.782 -3.915 3.255) 8.480 3.406 ( 3.003 1.734 -4.184) 5.435 3.587 ( 5.288 3.053 -0.798) 6.158 3.662 ( 2.043 1.179 -0.697) 2.460 3.683 ( 2.877 1.661 0.196) 3.328 3.967 ( 10.825 6.250 -16.895) 21.017 6.007 ( -2.087 -1.205 2.130) 3.216 7.116 ( -10.435 -6.025 17.459) 21.213 ======================= Grid point 118 (34/116) ======================= q-point: ( 0.30 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( 6.992 4.037 16.478) 18.350 0.747 ( 11.288 6.517 5.458) 14.131 1.123 ( 12.777 7.377 4.500) 15.425 1.174 ( 7.861 4.539 -7.830) 11.988 1.488 ( 11.111 6.415 -2.005) 12.985 1.722 ( 0.069 0.040 3.299) 3.300 1.955 ( 3.887 2.244 3.389) 5.624 2.045 ( 2.205 1.273 -2.418) 3.511 2.484 ( 8.639 4.988 -2.362) 10.251 2.825 ( -8.200 -4.735 1.267) 9.553 2.907 ( -7.675 -4.431 -3.485) 9.523 3.137 ( -5.366 -3.098 0.873) 6.257 3.170 ( -7.422 -4.285 3.505) 9.259 3.290 ( -2.015 -1.163 -1.664) 2.861 3.407 ( -1.106 -0.638 -0.229) 1.297 3.696 ( 4.376 2.527 -2.343) 5.570 3.743 ( 4.288 2.475 -2.968) 5.773 3.753 ( 2.674 1.544 1.872) 3.611 4.058 ( 2.293 1.324 -7.051) 7.532 5.962 ( -2.058 -1.188 0.453) 2.419 7.007 ( -4.715 -2.722 11.371) 12.607 ======================= Grid point 119 (35/116) ======================= q-point: ( 0.40 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( 4.346 2.509 12.357) 13.337 0.968 ( 6.117 3.532 3.708) 7.977 1.272 ( 0.897 0.518 0.461) 1.134 1.370 ( 10.952 6.323 -6.860) 14.387 1.676 ( 5.951 3.436 -0.544) 6.893 1.779 ( 1.321 0.762 3.741) 4.039 2.069 ( 4.142 2.391 4.674) 6.687 2.184 ( 10.398 6.004 -3.816) 12.599 2.652 ( -3.512 -2.028 -2.600) 4.817 2.691 ( 5.792 3.344 -1.019) 6.765 2.713 ( -7.223 -4.170 -4.820) 9.633 3.012 ( -7.206 -4.160 3.807) 9.150 3.037 ( -3.100 -1.790 2.253) 4.230 3.203 ( -4.043 -2.334 1.024) 4.779 3.410 ( 1.414 0.816 -0.683) 1.770 3.765 ( 2.545 1.469 -4.098) 5.043 3.794 ( 1.170 0.675 -6.861) 6.993 3.820 ( 2.127 1.228 3.645) 4.396 4.057 ( -0.948 -0.547 0.146) 1.104 5.919 ( -1.512 -0.873 -0.076) 1.748 6.951 ( -3.173 -1.832 7.185) 8.065 ======================= Grid point 120 (36/116) ======================= q-point: ( 0.50 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( 0.960 0.554 7.316) 7.400 1.070 ( 2.118 1.223 1.958) 3.132 1.271 ( 0.084 0.049 -0.484) 0.494 1.608 ( 10.627 6.135 -5.575) 13.478 1.696 ( -2.804 -1.619 1.201) 3.453 1.853 ( 3.449 1.991 0.437) 4.006 2.142 ( -0.854 -0.493 6.674) 6.746 2.418 ( 9.369 5.409 -4.366) 11.666 2.561 ( -1.741 -1.005 -0.337) 2.039 2.573 ( -1.764 -1.019 -6.758) 7.058 2.758 ( -1.015 -0.586 -2.508) 2.768 2.867 ( -6.252 -3.610 4.275) 8.390 2.999 ( -2.343 -1.353 2.872) 3.946 3.206 ( 4.239 2.448 3.298) 5.902 3.444 ( 1.109 0.640 -1.110) 1.694 3.761 ( -0.133 -0.077 -11.031) 11.032 3.793 ( 1.143 0.660 -3.705) 3.933 3.872 ( 1.138 0.657 3.305) 3.556 4.024 ( -2.645 -1.527 5.382) 6.189 5.894 ( -0.629 -0.363 0.326) 0.796 6.908 ( -2.275 -1.314 4.065) 4.840 ======================= Grid point 121 (37/116) ======================= q-point: (-0.40 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( -2.547 -1.470 2.652) 3.960 1.092 ( -0.601 -0.347 0.964) 1.188 1.279 ( 0.439 0.253 -0.292) 0.585 1.640 ( -1.261 -0.728 0.190) 1.468 1.779 ( 4.106 2.371 -4.152) 6.302 1.893 ( -0.124 -0.072 -1.097) 1.106 2.070 ( -5.125 -2.959 4.377) 7.360 2.505 ( 1.349 0.779 -3.241) 3.596 2.598 ( 4.583 2.646 -5.083) 7.337 2.634 ( 3.795 2.191 -0.478) 4.408 2.685 ( -2.408 -1.390 1.383) 3.106 2.769 ( -2.953 -1.705 4.704) 5.811 2.967 ( -0.735 -0.424 2.884) 3.006 3.264 ( -2.882 -1.664 -1.345) 3.590 3.452 ( 0.908 0.524 -0.502) 1.162 3.767 ( 4.215 2.434 -10.869) 11.909 3.796 ( 0.306 0.177 -3.491) 3.508 3.894 ( -0.213 -0.123 3.167) 3.176 3.988 ( -1.968 -1.136 8.073) 8.387 5.893 ( 0.278 0.161 0.955) 1.008 6.875 ( -1.384 -0.799 1.716) 2.346 ======================= Grid point 122 (38/116) ======================= q-point: (-0.30 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( -5.889 -3.400 -0.350) 6.809 1.046 ( -3.591 -2.073 -0.033) 4.147 1.281 ( -0.201 -0.116 0.446) 0.503 1.651 ( 1.938 1.119 -2.290) 3.202 1.713 ( -8.097 -4.675 2.630) 9.712 1.843 ( -3.695 -2.133 -0.097) 4.267 2.013 ( -0.902 -0.521 -3.609) 3.757 2.491 ( -9.552 -5.515 0.249) 11.032 2.549 ( 2.657 1.534 -0.866) 3.188 2.696 ( 4.235 2.445 1.506) 5.116 2.796 ( 4.432 2.559 0.568) 5.148 2.801 ( 5.247 3.029 1.880) 6.343 2.965 ( -1.888 -1.090 -0.659) 2.277 3.133 ( -3.347 -1.933 -2.335) 4.516 3.456 ( -0.921 -0.532 0.070) 1.066 3.781 ( -0.587 -0.339 -3.689) 3.751 3.826 ( 2.571 1.484 -7.910) 8.449 3.886 ( -1.514 -0.874 3.439) 3.858 4.019 ( 2.305 1.331 7.344) 7.812 5.912 ( 0.988 0.570 1.113) 1.594 6.857 ( -0.523 -0.302 0.418) 0.734 ======================= Grid point 123 (39/116) ======================= q-point: (-0.20 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( -8.604 -4.967 -0.374) 9.942 0.914 ( -7.793 -4.499 -1.034) 9.057 1.266 ( -2.221 -1.283 0.315) 2.584 1.507 ( -9.858 -5.692 4.659) 12.300 1.654 ( -2.631 -1.519 -3.566) 4.684 1.748 ( -3.835 -2.214 2.270) 4.976 1.955 ( -2.638 -1.523 -4.525) 5.455 2.229 ( -10.906 -6.296 -0.668) 12.611 2.635 ( 3.677 2.123 -1.568) 4.526 2.762 ( -8.133 -4.696 2.412) 9.696 2.827 ( 6.108 3.527 3.731) 7.979 2.936 ( 7.074 4.084 -1.651) 8.333 2.963 ( 4.984 2.878 -3.487) 6.729 3.187 ( 5.897 3.405 -0.159) 6.811 3.426 ( -1.507 -0.870 0.845) 1.934 3.739 ( -1.881 -1.086 -3.674) 4.268 3.819 ( -1.063 -0.614 -4.392) 4.560 3.850 ( -2.621 -1.513 3.514) 4.638 4.112 ( 3.095 1.787 4.101) 5.439 5.944 ( 1.378 0.795 0.485) 1.663 6.855 ( 0.157 0.090 0.837) 0.856 ======================= Grid point 124 (40/116) ======================= q-point: (-0.10 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( -10.213 -5.897 4.507) 12.625 0.676 ( -12.153 -7.016 -1.031) 14.071 1.097 ( -14.059 -8.117 2.063) 16.364 1.305 ( -8.574 -4.950 3.396) 10.467 1.462 ( -11.764 -6.792 -4.648) 14.357 1.719 ( 1.395 0.805 3.200) 3.582 1.880 ( -2.328 -1.344 -2.603) 3.742 2.067 ( -2.764 -1.596 -1.105) 3.378 2.501 ( -8.975 -5.182 -0.959) 10.408 2.821 ( 7.699 4.445 0.804) 8.926 2.989 ( 6.469 3.735 2.565) 7.898 3.064 ( 4.509 2.604 -3.826) 6.461 3.102 ( 7.570 4.370 -1.332) 8.841 3.341 ( 6.577 3.797 -0.277) 7.599 3.392 ( -1.959 -1.131 1.124) 2.526 3.668 ( -3.155 -1.821 -2.840) 4.619 3.750 ( -3.671 -2.120 -1.888) 4.641 3.788 ( -3.671 -2.119 2.866) 5.117 4.173 ( 1.204 0.695 -0.151) 1.398 5.976 ( 1.347 0.778 -0.637) 1.681 6.873 ( 0.797 0.460 4.900) 4.985 ======================= Grid point 127 (41/116) ======================= q-point: ( 0.20 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.391 ( 0.000 14.328 4.801) 15.111 0.529 ( 0.000 12.550 14.389) 19.093 0.799 ( 0.000 17.585 19.839) 26.511 1.113 ( -0.000 10.787 -6.258) 12.471 1.122 ( -0.000 7.898 -3.642) 8.697 1.824 ( 0.000 -2.796 2.153) 3.528 1.840 ( 0.000 0.533 1.219) 1.330 2.065 ( 0.000 -3.992 0.691) 4.052 2.314 ( -0.000 5.829 -1.047) 5.922 3.020 ( -0.000 -7.855 0.129) 7.856 3.124 ( -0.000 -5.216 -1.704) 5.488 3.143 ( -0.000 -8.955 -0.674) 8.980 3.282 ( 0.000 -7.516 2.362) 7.878 3.341 ( 0.000 2.662 0.597) 2.728 3.451 ( -0.000 -2.822 -1.268) 3.094 3.566 ( -0.000 3.004 -1.224) 3.244 3.657 ( 0.000 3.393 0.184) 3.398 3.720 ( 0.000 5.392 1.412) 5.573 3.925 ( -0.000 15.329 -15.712) 21.951 6.018 ( 0.000 -2.741 3.242) 4.245 7.174 ( 0.000 -11.417 13.505) 17.684 ======================= Grid point 128 (42/116) ======================= q-point: ( 0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( 10.078 10.574 4.997) 15.439 0.742 ( 5.199 7.359 15.769) 18.161 1.069 ( 4.515 11.698 5.260) 13.598 1.176 ( 1.641 13.846 -3.432) 14.359 1.364 ( 10.624 10.540 -2.138) 15.118 1.757 ( -2.808 -0.689 3.057) 4.208 1.899 ( 3.433 -0.082 2.170) 4.062 2.045 ( 0.813 1.196 -0.978) 1.746 2.412 ( 4.546 6.387 -3.037) 8.407 2.896 ( -4.435 -8.119 0.723) 9.280 2.941 ( -6.628 -6.109 -1.095) 9.080 3.123 ( 0.428 -9.835 0.584) 9.862 3.248 ( -0.099 -1.780 -0.739) 1.930 3.302 ( -3.553 -1.344 1.674) 4.152 3.381 ( -0.833 -3.938 -3.326) 5.221 3.660 ( 4.356 2.985 -2.053) 5.666 3.695 ( 1.216 3.031 -0.438) 3.295 3.772 ( -0.043 5.084 1.736) 5.372 4.025 ( 2.139 6.618 -9.433) 11.720 5.984 ( -1.651 -2.355 2.237) 3.643 7.086 ( -3.738 -5.847 11.312) 13.271 ======================= Grid point 129 (43/116) ======================= q-point: ( 0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( 5.520 5.008 9.645) 12.189 0.957 ( 5.535 6.977 9.029) 12.683 1.219 ( 4.546 4.502 -1.825) 6.653 1.334 ( 1.823 9.174 -4.475) 10.369 1.607 ( 6.718 6.012 0.188) 9.018 1.791 ( 1.974 3.914 3.836) 5.825 1.990 ( 6.724 1.803 2.053) 7.258 2.126 ( 4.122 6.610 -1.314) 7.900 2.561 ( 6.854 3.997 -5.901) 9.888 2.719 ( -6.520 -6.936 0.419) 9.528 2.784 ( -4.961 -3.041 -0.150) 5.821 3.004 ( -2.373 -10.050 2.550) 10.637 3.141 ( -7.854 1.247 -0.719) 7.985 3.304 ( -3.486 -1.261 -1.782) 4.113 3.321 ( 4.961 -3.449 0.021) 6.042 3.723 ( 1.841 1.432 -1.890) 3.002 3.739 ( 2.042 0.049 -3.591) 4.131 3.841 ( 1.044 4.012 2.020) 4.612 4.062 ( 0.209 1.901 -3.312) 3.825 5.939 ( -1.740 -1.475 1.170) 2.563 7.014 ( -3.446 -3.280 8.045) 9.346 ======================= Grid point 130 (44/116) ======================= q-point: ( 0.50 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( 1.763 2.208 7.949) 8.437 1.099 ( 0.585 5.238 5.005) 7.269 1.268 ( 0.218 -0.311 -0.209) 0.433 1.488 ( 7.956 8.210 -5.571) 12.718 1.707 ( 1.279 -0.044 -0.773) 1.495 1.863 ( 0.287 5.406 2.083) 5.801 2.158 ( 4.831 4.145 4.261) 7.660 2.301 ( 7.822 6.800 -1.776) 10.516 2.554 ( -3.613 -6.229 -1.893) 7.446 2.582 ( -1.564 -2.815 -3.835) 5.008 2.770 ( 0.546 3.592 -4.049) 5.440 2.874 ( -2.567 -8.706 3.848) 9.858 3.040 ( -3.702 -1.155 1.893) 4.316 3.260 ( -1.042 3.784 0.812) 4.008 3.377 ( 3.787 -1.151 -0.796) 4.038 3.716 ( -0.642 -1.086 -6.980) 7.093 3.768 ( 2.301 -0.181 -2.313) 3.268 3.885 ( -0.163 2.187 1.730) 2.793 4.056 ( -1.035 -0.798 1.863) 2.276 5.907 ( -1.076 -0.624 0.896) 1.533 6.955 ( -2.951 -2.132 5.121) 6.283 ======================= Grid point 131 (45/116) ======================= q-point: ( 0.60 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( -2.079 0.381 5.068) 5.491 1.134 ( -2.036 2.998 1.903) 4.093 1.272 ( 0.573 0.419 -0.402) 0.816 1.652 ( 2.196 0.027 -0.425) 2.237 1.701 ( 2.292 2.823 -3.253) 4.879 1.929 ( 0.140 6.250 -1.642) 6.464 2.196 ( -6.839 1.139 6.634) 9.596 2.418 ( 3.768 -1.778 -4.519) 6.146 2.549 ( 6.411 1.416 -1.471) 6.728 2.552 ( 1.993 0.257 -2.539) 3.238 2.750 ( -1.667 0.481 -2.127) 2.745 2.767 ( -3.472 -5.383 3.579) 7.338 2.990 ( -1.064 -2.744 3.116) 4.286 3.342 ( 0.374 6.955 1.377) 7.100 3.399 ( 0.849 -2.572 -1.236) 2.977 3.672 ( 2.064 -0.667 -10.286) 10.512 3.790 ( 0.776 0.892 -2.345) 2.626 3.902 ( 0.176 0.002 2.135) 2.142 4.029 ( -1.614 -1.820 5.055) 5.610 5.896 ( -0.184 -0.015 1.022) 1.039 6.906 ( -2.240 -1.354 2.918) 3.920 ======================= Grid point 132 (46/116) ======================= q-point: (-0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( -5.862 -1.479 2.555) 6.563 1.114 ( -3.691 1.641 0.749) 4.108 1.282 ( 0.083 -0.002 0.030) 0.088 1.639 ( -0.352 0.700 -0.056) 0.785 1.748 ( 0.126 -1.608 -2.422) 2.910 1.956 ( -5.446 5.886 -1.991) 8.262 2.072 ( -6.845 0.405 2.862) 7.430 2.462 ( 4.937 -1.221 -3.192) 6.004 2.575 ( -3.540 -3.885 0.174) 5.259 2.625 ( 5.164 -5.313 0.893) 7.463 2.679 ( 1.394 0.987 -1.442) 2.235 2.813 ( 3.973 6.311 1.821) 7.677 2.967 ( -0.306 -2.762 2.323) 3.622 3.284 ( -9.463 4.930 -1.394) 10.761 3.416 ( 2.071 -3.330 -0.302) 3.933 3.712 ( 5.354 -0.543 -8.663) 10.199 3.799 ( -0.315 1.997 -2.399) 3.137 3.903 ( -0.197 -1.359 1.884) 2.331 4.026 ( 0.764 -0.236 6.195) 6.247 5.906 ( 0.620 0.276 0.871) 1.104 6.872 ( -1.298 -0.742 1.838) 2.369 ======================= Grid point 133 (47/116) ======================= q-point: (-0.20 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( -8.435 -2.539 2.800) 9.243 1.033 ( -7.372 0.491 0.215) 7.392 1.276 ( -0.458 -0.888 0.611) 1.171 1.638 ( -3.967 -0.998 1.010) 4.213 1.671 ( -3.020 -0.318 -2.715) 4.074 1.845 ( -8.632 1.390 2.061) 8.982 1.997 ( -4.644 0.500 -2.093) 5.119 2.367 ( -10.841 -5.754 -0.602) 12.288 2.552 ( 6.315 0.495 -1.522) 6.515 2.693 ( 7.803 -4.043 1.717) 8.954 2.784 ( 6.982 1.057 -1.868) 7.305 2.876 ( -6.742 -3.496 1.195) 7.688 2.979 ( 4.702 8.425 -0.170) 9.650 3.223 ( -3.097 7.397 0.266) 8.024 3.387 ( 0.737 -5.913 -0.280) 5.965 3.743 ( 1.551 -0.549 -4.731) 5.009 3.800 ( -0.536 1.012 -3.029) 3.239 3.880 ( -1.431 -1.814 2.027) 3.074 4.087 ( 3.006 0.779 3.825) 4.927 5.927 ( 1.202 0.311 0.094) 1.245 6.861 ( -0.239 -0.299 2.437) 2.466 ======================= Grid point 134 (48/116) ======================= q-point: (-0.10 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( -10.049 -2.020 7.097) 12.467 0.864 ( -12.096 -0.228 0.520) 12.110 1.226 ( -5.347 -2.252 1.028) 5.893 1.477 ( -11.099 -1.061 -0.261) 11.153 1.589 ( -8.104 -1.341 -2.467) 8.577 1.736 ( -4.155 -1.227 3.086) 5.320 1.908 ( -3.501 -0.518 -0.426) 3.565 2.153 ( -8.028 -0.329 -1.918) 8.260 2.613 ( -6.150 -1.213 -2.710) 6.829 2.735 ( 3.652 0.263 0.809) 3.750 2.816 ( 9.155 -3.314 1.362) 9.831 2.943 ( 8.862 1.261 -1.143) 9.024 3.139 ( 2.181 9.813 0.838) 10.087 3.300 ( 3.701 5.140 -1.676) 6.552 3.335 ( 1.380 -7.572 0.594) 7.720 3.729 ( -2.032 1.349 -2.419) 3.435 3.768 ( -2.429 -0.477 -2.184) 3.301 3.830 ( -2.787 -2.400 2.324) 4.350 4.146 ( 2.095 -0.301 -0.379) 2.150 5.952 ( 1.508 0.172 -0.956) 1.794 6.879 ( 1.023 -0.038 5.594) 5.687 ======================= Grid point 138 (49/116) ======================= q-point: ( 0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( 0.000 12.977 3.100) 13.342 0.836 ( 0.000 7.606 15.934) 17.656 1.175 ( 0.000 9.726 1.989) 9.927 1.287 ( -0.000 10.710 -5.102) 11.863 1.396 ( 0.000 16.084 2.732) 16.314 1.799 ( 0.000 -0.111 3.189) 3.191 1.880 ( 0.000 2.294 2.607) 3.473 2.034 ( -0.000 1.517 -0.653) 1.651 2.429 ( -0.000 6.832 -5.313) 8.655 2.842 ( 0.000 -8.239 0.961) 8.295 2.957 ( -0.000 -8.704 -3.520) 9.388 3.033 ( 0.000 -3.167 0.343) 3.186 3.162 ( 0.000 -7.018 4.564) 8.371 3.289 ( -0.000 -5.551 -2.383) 6.041 3.421 ( -0.000 0.622 -0.383) 0.731 3.612 ( -0.000 2.752 -2.093) 3.457 3.713 ( -0.000 1.263 -1.382) 1.872 3.837 ( 0.000 4.722 1.468) 4.945 4.047 ( -0.000 6.652 -8.113) 10.491 5.981 ( 0.000 -2.750 2.488) 3.709 7.093 ( 0.000 -5.903 9.441) 11.134 ======================= Grid point 139 (50/116) ======================= q-point: ( 0.40 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( 6.330 9.311 4.125) 11.991 0.984 ( 2.680 6.047 12.919) 14.513 1.244 ( -0.527 6.115 -0.564) 6.164 1.389 ( 0.806 8.644 -5.886) 10.489 1.576 ( 4.312 6.560 1.960) 8.092 1.821 ( 0.665 4.089 3.558) 5.461 1.949 ( 2.818 4.402 3.361) 6.214 2.117 ( 3.931 7.711 0.047) 8.656 2.492 ( 2.982 3.984 -7.630) 9.110 2.741 ( -3.970 -7.067 -0.034) 8.105 2.825 ( -2.917 -5.080 -1.148) 5.970 2.965 ( -2.990 -6.084 3.120) 7.462 3.154 ( 3.911 -7.254 -0.202) 8.243 3.260 ( 0.362 -0.598 -1.512) 1.666 3.340 ( -5.329 0.519 -0.227) 5.359 3.670 ( 2.620 -0.446 -2.013) 3.334 3.727 ( 1.706 0.791 -1.943) 2.704 3.877 ( -0.452 3.571 1.642) 3.956 4.076 ( -0.303 3.516 -4.695) 5.874 5.953 ( -1.086 -2.014 1.839) 2.936 7.052 ( -1.982 -4.227 7.198) 8.579 ======================= Grid point 140 (51/116) ======================= q-point: ( 0.50 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( 2.269 4.129 6.940) 8.388 1.141 ( 3.840 5.114 6.730) 9.284 1.270 ( -1.033 1.135 0.141) 1.541 1.466 ( 2.356 8.580 -6.261) 10.880 1.667 ( 2.641 0.332 -0.389) 2.690 1.918 ( 2.068 5.393 1.302) 5.921 2.107 ( 6.788 6.805 3.857) 10.357 2.285 ( 3.949 9.694 1.366) 10.556 2.521 ( 0.800 -3.486 -3.743) 5.178 2.577 ( -4.678 -5.399 -2.778) 7.665 2.770 ( -0.161 -2.044 -2.329) 3.103 2.866 ( -2.988 -3.572 3.327) 5.723 3.095 ( -2.597 -6.333 -0.959) 6.912 3.233 ( -0.418 2.416 -1.837) 3.064 3.353 ( 2.677 1.901 0.066) 3.284 3.687 ( 3.096 -3.291 -0.880) 4.604 3.735 ( -1.617 1.365 -2.630) 3.375 3.908 ( 0.275 1.149 1.386) 1.821 4.073 ( -1.122 0.933 -1.493) 2.088 5.923 ( -1.116 -1.007 1.271) 1.968 6.997 ( -2.586 -2.867 4.813) 6.170 ======================= Grid point 141 (52/116) ======================= q-point: ( 0.60 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( -0.701 1.877 4.923) 5.315 1.218 ( -2.363 2.882 3.259) 4.951 1.261 ( 0.914 -0.040 -0.419) 1.006 1.591 ( 4.548 4.630 -2.744) 7.046 1.703 ( 1.084 1.298 -0.967) 1.948 1.996 ( 0.240 6.889 -0.901) 6.952 2.289 ( 4.227 4.373 2.525) 6.585 2.396 ( -5.039 -0.690 1.813) 5.400 2.452 ( 4.338 1.289 -0.430) 4.546 2.507 ( 0.301 -2.710 -1.789) 3.261 2.723 ( 0.544 -3.248 -1.512) 3.624 2.819 ( -2.447 -0.204 -1.231) 2.747 2.985 ( -2.634 -4.620 1.201) 5.452 3.285 ( 3.669 0.590 -0.586) 3.762 3.429 ( 2.994 4.131 -1.721) 5.384 3.665 ( -4.321 1.100 -3.859) 5.897 3.738 ( 3.968 -1.839 0.114) 4.375 3.909 ( -0.593 -1.074 0.480) 1.318 4.051 ( -1.390 -0.701 1.448) 2.126 5.905 ( -0.565 -0.301 0.976) 1.167 6.942 ( -2.468 -1.876 2.842) 4.205 ======================= Grid point 142 (53/116) ======================= q-point: (-0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( -4.619 -0.283 3.207) 5.631 1.195 ( -2.777 1.814 0.670) 3.384 1.279 ( 0.437 0.353 -0.168) 0.586 1.654 ( 0.655 0.092 0.891) 1.110 1.728 ( 0.027 1.891 -1.909) 2.687 2.067 ( -0.790 8.395 -3.288) 9.051 2.268 ( -10.241 1.404 4.419) 11.242 2.357 ( 4.111 -1.733 -1.388) 4.672 2.481 ( 2.014 -6.212 0.310) 6.537 2.545 ( 3.264 0.010 0.052) 3.264 2.738 ( -4.669 0.212 -2.959) 5.532 2.778 ( 5.151 3.010 -0.390) 5.979 2.939 ( 0.957 -3.497 3.373) 4.952 3.326 ( 2.011 -2.739 -0.040) 3.399 3.506 ( -4.000 6.933 0.397) 8.013 3.592 ( 1.234 -0.152 -7.864) 7.962 3.798 ( 2.710 0.689 0.515) 2.844 3.879 ( 0.097 -3.188 -0.005) 3.190 4.033 ( -0.363 -0.775 3.110) 3.226 5.903 ( 0.113 -0.044 0.608) 0.620 6.897 ( -1.800 -1.147 1.844) 2.820 ======================= Grid point 143 (54/116) ======================= q-point: (-0.20 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( -7.133 -1.120 3.447) 8.001 1.153 ( -4.606 1.265 0.940) 4.868 1.277 ( -0.454 -0.466 0.109) 0.659 1.666 ( 0.314 1.102 -0.016) 1.146 1.704 ( -2.822 -0.666 -1.939) 3.488 2.052 ( -8.386 3.705 -2.853) 9.601 2.122 ( -8.926 2.064 4.176) 10.069 2.426 ( 4.404 -1.302 -1.818) 4.939 2.464 ( -1.104 -4.202 1.017) 4.462 2.534 ( 3.366 -3.003 0.626) 4.553 2.718 ( 1.893 2.582 -1.601) 3.580 2.893 ( 2.774 -1.516 -1.274) 3.409 2.965 ( 3.629 3.284 1.726) 5.189 3.307 ( -0.082 -3.607 0.217) 3.615 3.416 ( -8.870 4.385 -0.512) 9.908 3.659 ( 4.994 0.984 -4.300) 6.663 3.818 ( -0.695 0.148 -1.106) 1.315 3.874 ( 1.295 -1.168 0.722) 1.887 4.051 ( 2.112 -0.948 2.575) 3.462 5.911 ( 0.707 -0.101 -0.115) 0.723 6.873 ( -0.703 -0.673 2.275) 2.475 ======================= Grid point 144 (55/116) ======================= q-point: (-0.10 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( -8.191 -0.196 6.775) 10.632 1.054 ( -8.298 0.362 1.838) 8.507 1.263 ( -0.866 -0.362 0.336) 0.997 1.597 ( -6.610 -1.933 -4.517) 8.235 1.676 ( -1.899 1.908 -0.166) 2.697 1.881 ( -9.979 -1.309 1.268) 10.144 2.016 ( -7.442 2.484 3.523) 8.600 2.296 ( -8.836 -0.207 -1.337) 8.939 2.562 ( 7.435 1.079 -0.999) 7.579 2.633 ( 7.478 -1.240 -0.669) 7.610 2.807 ( 4.208 1.708 -0.811) 4.613 2.819 ( -4.253 -1.735 0.353) 4.607 3.112 ( 7.438 0.215 -0.388) 7.451 3.266 ( -0.738 -0.882 -0.994) 1.520 3.335 ( -3.458 1.277 1.152) 3.862 3.725 ( 1.825 2.055 -1.918) 3.352 3.798 ( -0.749 0.059 -2.433) 2.546 3.869 ( -1.946 -0.068 1.856) 2.690 4.090 ( 2.897 -1.868 0.019) 3.447 5.924 ( 1.178 -0.287 -0.981) 1.559 6.878 ( 0.727 -0.497 4.412) 4.499 ======================= Grid point 149 (56/116) ======================= q-point: ( 0.40 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( 0.000 9.395 2.892) 9.830 1.065 ( 0.000 4.941 11.252) 12.289 1.301 ( 0.000 3.080 0.623) 3.143 1.447 ( -0.000 8.996 -7.067) 11.440 1.592 ( 0.000 2.417 1.844) 3.040 1.858 ( 0.000 1.471 2.140) 2.597 1.985 ( 0.000 5.583 5.219) 7.642 2.201 ( 0.000 14.793 1.917) 14.917 2.470 ( -0.000 1.871 -8.007) 8.222 2.723 ( -0.000 -4.502 -1.442) 4.728 2.742 ( -0.000 -9.637 -4.249) 10.532 3.005 ( 0.000 -0.197 3.091) 3.097 3.058 ( 0.000 -6.276 3.766) 7.319 3.200 ( 0.000 -1.758 0.645) 1.872 3.420 ( -0.000 0.050 -1.375) 1.376 3.648 ( -0.000 2.065 -1.304) 2.442 3.671 ( -0.000 -3.475 -3.462) 4.905 3.924 ( 0.000 2.977 0.703) 3.059 4.098 ( -0.000 2.613 -3.187) 4.121 5.949 ( 0.000 -1.852 1.634) 2.470 7.050 ( 0.000 -3.948 5.454) 6.733 ======================= Grid point 150 (57/116) ======================= q-point: ( 0.50 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( 3.480 5.631 3.126) 7.320 1.151 ( 1.674 2.709 6.622) 7.348 1.314 ( -1.386 1.309 1.172) 2.238 1.507 ( 0.443 7.734 -6.060) 9.836 1.632 ( 1.797 0.594 0.975) 2.129 1.900 ( 3.278 1.576 0.462) 3.666 2.104 ( 3.624 7.156 5.411) 9.676 2.374 ( 0.864 13.647 2.934) 13.986 2.461 ( 0.873 -1.446 -4.705) 4.999 2.593 ( -3.776 -5.201 -4.204) 7.680 2.693 ( 1.901 -6.692 -3.153) 7.638 2.928 ( -5.269 -2.170 2.526) 6.233 3.042 ( 0.325 -2.872 1.824) 3.418 3.268 ( 4.841 1.663 0.508) 5.144 3.360 ( -4.716 1.752 -0.804) 5.095 3.599 ( 0.716 -5.160 -1.965) 5.568 3.724 ( 3.595 0.636 -1.475) 3.937 3.935 ( -1.472 1.547 0.596) 2.217 4.100 ( -0.996 1.142 -1.662) 2.249 5.932 ( -0.621 -1.159 1.100) 1.714 7.017 ( -1.381 -3.045 3.414) 4.778 ======================= Grid point 151 (58/116) ======================= q-point: ( 0.60 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( 0.707 1.663 2.961) 3.469 1.224 ( 2.887 0.146 1.315) 3.176 1.293 ( -2.474 0.634 1.126) 2.791 1.583 ( 1.661 5.837 -2.693) 6.639 1.683 ( 2.565 2.115 0.090) 3.326 1.994 ( 5.156 2.060 -0.795) 5.609 2.260 ( 3.300 3.938 2.687) 5.798 2.428 ( 0.127 -1.049 1.102) 1.527 2.489 ( -3.668 0.695 -0.964) 3.855 2.499 ( 0.407 5.079 -0.060) 5.095 2.647 ( 1.653 -6.383 -1.523) 6.767 2.841 ( -2.427 -1.699 -1.036) 3.139 3.004 ( -2.698 -1.683 0.247) 3.190 3.293 ( -2.182 3.391 -0.950) 4.142 3.388 ( 3.109 2.056 -0.718) 3.796 3.599 ( 6.163 -4.999 0.926) 7.989 3.757 ( -1.010 2.344 -1.399) 2.911 3.909 ( -1.851 -1.461 0.661) 2.449 4.078 ( -1.641 0.257 -0.576) 1.758 5.915 ( -0.618 -0.531 0.656) 1.046 6.970 ( -1.987 -2.093 1.614) 3.307 ======================= Grid point 152 (59/116) ======================= q-point: ( 0.70 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( -1.615 -0.447 1.459) 2.222 1.242 ( -1.376 0.063 -1.142) 1.789 1.273 ( 0.525 0.099 1.267) 1.375 1.639 ( 0.916 1.413 -0.317) 1.713 1.746 ( 1.180 2.152 -0.091) 2.456 2.114 ( 4.592 4.768 -0.815) 6.669 2.264 ( -0.249 -0.905 -1.595) 1.850 2.411 ( -2.219 -4.886 3.109) 6.202 2.488 ( -5.411 -0.236 -1.882) 5.734 2.525 ( 0.821 6.523 4.489) 7.960 2.639 ( 6.414 -3.525 -4.111) 8.395 2.822 ( 0.478 1.533 0.071) 1.607 2.918 ( -4.045 -2.837 0.535) 4.970 3.297 ( -0.117 0.499 -0.099) 0.522 3.464 ( 4.515 2.245 -1.822) 5.361 3.701 ( 7.641 -1.863 1.462) 8.000 3.726 ( -6.368 4.834 -1.317) 8.102 3.853 ( -1.055 -3.848 0.219) 3.996 4.049 ( -1.455 -0.375 0.314) 1.535 5.905 ( -0.290 -0.273 0.304) 0.501 6.922 ( -1.867 -1.330 0.624) 2.375 ======================= Grid point 153 (60/116) ======================= q-point: (-0.20 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( -4.539 -1.438 1.426) 4.971 1.216 ( -1.771 -0.251 0.586) 1.882 1.283 ( -0.172 0.244 -0.204) 0.362 1.651 ( 0.605 -0.657 -0.292) 0.940 1.752 ( -1.794 0.802 -0.010) 1.965 2.181 ( -3.864 3.803 -2.793) 6.099 2.301 ( -1.332 -5.697 2.792) 6.482 2.326 ( -0.850 3.631 0.624) 3.781 2.386 ( 1.888 -1.987 0.373) 2.766 2.543 ( -1.990 -0.495 0.361) 2.083 2.749 ( 1.040 4.011 -3.417) 5.371 2.806 ( 1.190 -0.681 1.463) 2.006 2.900 ( 4.216 -2.594 0.211) 4.954 3.294 ( -0.202 -0.051 0.351) 0.408 3.562 ( 1.619 1.254 -3.181) 3.783 3.631 ( -5.689 3.627 2.180) 7.090 3.794 ( 3.356 -2.934 -1.774) 4.798 3.832 ( 1.744 1.668 1.012) 2.617 4.025 ( -0.247 -1.626 0.654) 1.770 5.901 ( 0.119 -0.314 -0.131) 0.360 6.887 ( -1.090 -0.849 0.859) 1.627 ======================= Grid point 154 (61/116) ======================= q-point: (-0.10 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( -5.388 -0.668 4.103) 6.805 1.160 ( -4.046 -1.775 1.578) 4.691 1.274 ( -0.748 0.363 -0.312) 0.889 1.646 ( -0.834 -0.363 -1.785) 2.003 1.721 ( -2.468 1.409 -0.423) 2.873 2.027 ( -10.141 -3.143 -2.214) 10.846 2.176 ( -5.509 -2.141 6.033) 8.446 2.418 ( -0.309 2.921 -2.408) 3.798 2.468 ( 1.827 2.864 0.340) 3.414 2.520 ( 4.381 1.825 -0.022) 4.746 2.731 ( 1.418 -0.889 -0.135) 1.679 2.871 ( 0.148 0.470 -2.604) 2.650 2.960 ( 6.629 -3.684 0.928) 7.640 3.298 ( -1.225 3.006 -0.519) 3.287 3.436 ( -7.377 -2.623 0.871) 7.878 3.712 ( 3.076 4.730 0.317) 5.651 3.791 ( 0.170 0.562 -3.943) 3.986 3.888 ( 0.898 0.604 1.507) 1.855 4.016 ( 2.091 -3.351 0.603) 3.995 5.901 ( 0.533 -0.447 -0.631) 0.939 6.876 ( 0.200 -0.694 2.408) 2.514 ======================= Grid point 160 (62/116) ======================= q-point: ( 0.50 0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 0.000 4.394 1.580) 4.670 1.173 ( 0.000 0.492 3.247) 3.284 1.340 ( 0.000 0.499 0.695) 0.855 1.551 ( -0.000 5.961 -4.402) 7.411 1.629 ( 0.000 1.034 1.714) 2.002 1.872 ( -0.000 -0.360 -0.036) 0.361 2.172 ( 0.000 8.336 6.024) 10.285 2.429 ( -0.000 -0.269 -4.243) 4.251 2.512 ( -0.000 -9.834 -4.752) 10.922 2.513 ( 0.000 8.996 5.301) 10.442 2.640 ( -0.000 1.551 -5.658) 5.867 2.966 ( 0.000 -4.448 1.201) 4.607 3.040 ( 0.000 -0.241 3.431) 3.440 3.226 ( 0.000 2.545 2.815) 3.795 3.411 ( -0.000 -0.309 -1.374) 1.408 3.549 ( -0.000 -4.719 -3.166) 5.683 3.677 ( 0.000 1.196 0.174) 1.208 3.968 ( -0.000 1.320 -0.259) 1.345 4.112 ( -0.000 0.341 -0.755) 0.828 5.929 ( 0.000 -0.906 0.594) 1.084 7.009 ( 0.000 -2.600 1.514) 3.008 ======================= Grid point 161 (63/116) ======================= q-point: ( 0.60 0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( 1.848 1.437 0.343) 2.366 1.183 ( 1.045 -1.193 0.428) 1.643 1.327 ( -1.284 -0.529 -1.124) 1.786 1.608 ( 1.153 4.636 -0.930) 4.867 1.661 ( 1.941 0.863 0.815) 2.275 1.905 ( 4.283 -0.166 -0.254) 4.293 2.290 ( 0.432 6.326 4.237) 7.626 2.376 ( 1.645 -5.170 -2.639) 6.033 2.471 ( 2.871 -0.784 -2.448) 3.853 2.571 ( -0.612 -2.597 1.601) 3.111 2.635 ( -4.000 6.644 -0.011) 7.756 2.878 ( -4.123 -1.824 -1.585) 4.779 3.031 ( -1.190 -1.045 1.491) 2.176 3.339 ( 5.730 3.779 2.080) 7.172 3.385 ( -1.221 -0.044 -0.857) 1.492 3.472 ( -1.354 -3.955 -0.102) 4.181 3.734 ( 3.627 0.629 0.366) 3.699 3.953 ( -2.543 0.263 -0.407) 2.589 4.102 ( -1.030 0.067 -0.542) 1.166 5.920 ( -0.362 -0.501 0.164) 0.640 6.979 ( -1.040 -1.851 -0.267) 2.140 ======================= Grid point 162 (64/116) ======================= q-point: (-0.30 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( 0.224 -2.168 -1.301) 2.539 1.216 ( 2.709 -0.583 -1.159) 3.004 1.288 ( -1.531 -0.558 -0.756) 1.797 1.651 ( -0.107 1.347 0.707) 1.525 1.714 ( 3.271 -0.303 -0.269) 3.296 2.019 ( 7.402 1.228 1.139) 7.589 2.284 ( -0.357 -0.700 0.564) 0.967 2.433 ( 5.437 -4.974 -5.609) 9.261 2.469 ( -7.225 0.129 0.663) 7.257 2.542 ( 1.955 5.496 0.863) 5.897 2.622 ( -1.310 -1.297 5.133) 5.454 2.814 ( -1.507 0.812 -1.531) 2.296 2.989 ( -3.404 -0.197 -1.134) 3.593 3.331 ( -3.120 0.412 -0.303) 3.162 3.449 ( 0.626 2.169 3.806) 4.425 3.520 ( 9.985 -1.656 -0.421) 10.130 3.796 ( 2.189 1.192 0.385) 2.522 3.881 ( -5.147 -0.751 -0.123) 5.203 4.076 ( -1.776 0.069 -0.854) 1.972 5.909 ( -0.438 -0.254 -0.001) 0.507 6.938 ( -1.490 -1.146 -1.338) 2.308 ======================= Grid point 163 (65/116) ======================= q-point: (-0.20 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.127 ( -0.679 -3.431 -2.213) 4.139 1.227 ( -0.214 -1.159 -1.394) 1.825 1.278 ( 0.631 -0.179 0.797) 1.032 1.647 ( -0.599 -0.290 0.382) 0.767 1.751 ( 1.770 -1.386 0.197) 2.257 2.151 ( 5.782 -2.552 2.531) 6.808 2.311 ( 1.137 3.528 1.594) 4.035 2.342 ( -4.040 -3.888 -2.865) 6.296 2.409 ( -2.051 0.116 -3.730) 4.258 2.542 ( 0.159 -3.124 0.750) 3.217 2.712 ( 4.719 4.409 3.259) 7.234 2.816 ( -0.006 -0.225 -0.626) 0.666 2.904 ( -5.653 1.775 -0.482) 5.945 3.297 ( -0.135 -0.254 -0.203) 0.352 3.525 ( 3.404 1.116 3.419) 4.952 3.656 ( 6.402 -1.259 -2.331) 6.929 3.771 ( -4.699 -1.036 2.390) 5.373 3.843 ( 0.094 3.559 -0.825) 3.655 4.034 ( -2.199 -0.795 -0.925) 2.515 5.900 ( -0.345 -0.218 0.000) 0.408 6.899 ( -1.241 -0.700 -1.273) 1.911 ======================= Grid point 164 (66/116) ======================= q-point: (-0.10 0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( -1.577 -2.732 -0.000) 3.155 1.185 ( -1.710 -2.962 -0.000) 3.420 1.286 ( -0.022 -0.038 0.000) 0.044 1.638 ( -0.075 -0.131 0.000) 0.151 1.758 ( 0.049 0.085 -0.000) 0.098 2.156 ( -5.048 -8.744 0.000) 10.097 2.158 ( -2.424 -4.198 -0.000) 4.848 2.414 ( 1.762 3.051 -0.000) 3.523 2.446 ( 4.507 7.807 0.000) 9.014 2.549 ( 0.715 1.238 0.000) 1.430 2.736 ( -2.144 -3.714 -0.000) 4.289 2.842 ( -1.573 -2.725 0.000) 3.146 2.869 ( 3.143 5.444 -0.000) 6.286 3.329 ( 1.788 3.096 -0.000) 3.575 3.500 ( -4.097 -7.096 -0.000) 8.194 3.712 ( 2.516 4.357 -0.000) 5.031 3.784 ( 1.296 2.244 0.000) 2.592 3.877 ( 1.057 1.830 0.000) 2.113 3.979 ( -1.589 -2.752 -0.000) 3.178 5.893 ( -0.149 -0.258 -0.000) 0.297 6.875 ( -0.332 -0.576 -0.000) 0.665 ======================= Grid point 172 (67/116) ======================= q-point: (-0.40 -0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( -0.000 -0.929 -1.189) 1.509 1.160 ( -0.000 -2.120 -2.066) 2.961 1.321 ( -0.000 -0.926 -3.081) 3.217 1.636 ( 0.000 2.872 2.494) 3.804 1.642 ( 0.000 -1.081 0.126) 1.089 1.866 ( 0.000 0.175 0.090) 0.197 2.261 ( -0.000 -8.689 -6.014) 10.567 2.406 ( 0.000 7.913 5.946) 9.898 2.421 ( 0.000 1.530 0.006) 1.530 2.570 ( 0.000 -1.293 3.436) 3.671 2.736 ( -0.000 4.086 -2.002) 4.550 2.904 ( -0.000 -1.151 -2.189) 2.473 3.029 ( 0.000 -2.495 1.932) 3.155 3.238 ( -0.000 -4.143 -2.088) 4.639 3.414 ( 0.000 2.611 2.219) 3.427 3.521 ( 0.000 2.423 2.234) 3.296 3.697 ( 0.000 0.197 1.615) 1.627 3.975 ( -0.000 -0.076 -1.175) 1.178 4.110 ( -0.000 0.190 -0.450) 0.488 5.919 ( -0.000 -0.232 -0.183) 0.295 6.968 ( -0.000 -1.258 -2.157) 2.497 ======================= Grid point 173 (68/116) ======================= q-point: (-0.30 -0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( 0.466 -4.587 -4.795) 6.652 1.146 ( 2.839 -2.358 -2.176) 4.285 1.298 ( -0.713 -0.156 -1.864) 2.002 1.645 ( 1.851 -1.532 -0.453) 2.445 1.669 ( 0.276 -0.278 3.885) 3.905 1.917 ( 5.363 0.225 0.986) 5.458 2.179 ( 3.545 -8.648 -5.631) 10.911 2.406 ( -2.306 4.095 1.371) 4.895 2.552 ( 1.257 -0.389 1.066) 1.693 2.572 ( 1.923 2.797 5.127) 6.149 2.664 ( -8.022 -0.366 0.661) 8.057 2.870 ( -1.988 2.912 -2.410) 4.271 3.003 ( -0.317 -2.322 -0.697) 2.445 3.287 ( 9.087 -4.022 -1.902) 10.118 3.406 ( -3.764 -0.371 0.667) 3.840 3.542 ( -1.921 5.823 5.992) 8.573 3.751 ( 3.717 0.277 1.755) 4.120 3.943 ( -2.594 -0.685 -1.306) 2.984 4.102 ( -1.155 0.668 -1.056) 1.702 5.915 ( -0.325 0.057 -0.154) 0.364 6.940 ( -0.803 -0.619 -3.424) 3.571 ======================= Grid point 174 (69/116) ======================= q-point: (-0.20 -0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 1.397 -5.621 -5.867) 8.244 1.170 ( 3.356 -3.064 -2.191) 5.045 1.279 ( -0.717 -0.425 -0.193) 0.855 1.653 ( -0.123 -1.535 2.552) 2.981 1.687 ( 2.850 -1.866 0.771) 3.493 2.024 ( 6.192 -3.747 2.116) 7.540 2.174 ( 6.729 -7.083 -4.973) 10.963 2.414 ( -2.516 3.954 0.371) 4.702 2.470 ( -2.726 -5.678 -0.389) 6.310 2.535 ( -4.122 2.183 0.614) 4.704 2.697 ( 1.424 4.281 2.166) 5.005 2.874 ( -1.958 2.297 1.965) 3.601 2.984 ( -0.717 2.551 -1.576) 3.083 3.307 ( -3.190 -2.296 0.232) 3.937 3.411 ( 7.751 -4.394 0.603) 8.931 3.616 ( 1.232 5.826 3.191) 6.756 3.800 ( 0.221 -1.111 2.072) 2.362 3.886 ( -1.848 0.896 -1.311) 2.436 4.073 ( -2.529 0.694 -1.432) 2.988 5.908 ( -0.557 0.205 0.210) 0.629 6.906 ( -1.092 -0.226 -3.566) 3.736 ======================= Grid point 183 (70/116) ======================= q-point: (-0.30 -0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( -0.000 -6.579 -8.443) 10.704 1.067 ( -0.000 -5.218 -1.729) 5.497 1.299 ( -0.000 0.140 -1.514) 1.521 1.617 ( 0.000 -0.490 0.611) 0.783 1.670 ( 0.000 -3.627 5.419) 6.521 1.857 ( -0.000 -1.502 -1.164) 1.900 2.041 ( -0.000 -7.445 -5.139) 9.047 2.457 ( 0.000 -6.144 0.823) 6.199 2.516 ( 0.000 -0.421 2.872) 2.902 2.623 ( 0.000 8.892 5.117) 10.259 2.787 ( 0.000 1.925 5.258) 5.599 2.895 ( -0.000 2.911 -5.054) 5.832 2.963 ( -0.000 -4.134 -2.211) 4.689 3.151 ( -0.000 -0.617 -3.358) 3.414 3.448 ( 0.000 -0.460 1.127) 1.217 3.653 ( 0.000 5.293 6.625) 8.480 3.707 ( 0.000 -0.830 2.737) 2.860 3.948 ( -0.000 -1.495 -2.051) 2.538 4.118 ( -0.000 1.232 -1.299) 1.790 5.920 ( 0.000 0.488 -0.011) 0.488 6.929 ( -0.000 0.019 -5.005) 5.005 ======================= Grid point 184 (71/116) ======================= q-point: (-0.20 -0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( 1.451 -7.737 -8.443) 11.544 1.043 ( 4.378 -6.383 -1.719) 7.929 1.285 ( -0.764 -0.742 -1.091) 1.524 1.633 ( 0.344 -6.025 4.426) 7.484 1.636 ( 1.768 -0.448 0.965) 2.064 1.870 ( 4.978 -5.187 -2.141) 7.501 2.000 ( 3.624 -5.111 -2.644) 6.801 2.355 ( 0.964 -12.694 1.085) 12.777 2.533 ( -2.394 5.682 2.135) 6.525 2.691 ( -6.248 4.415 2.399) 8.018 2.763 ( -1.680 6.140 2.124) 6.711 2.880 ( -0.729 -5.663 -0.433) 5.726 2.993 ( 3.871 7.112 -2.208) 8.393 3.235 ( 7.699 0.554 -1.719) 7.908 3.381 ( -5.892 -2.100 0.718) 6.296 3.685 ( -1.008 3.004 5.552) 6.393 3.770 ( 3.068 -0.081 2.550) 3.990 3.904 ( -1.617 -2.013 -2.120) 3.341 4.116 ( -1.405 1.537 -1.287) 2.448 5.924 ( -0.441 0.794 0.443) 1.010 6.906 ( -0.654 0.419 -5.484) 5.538 ======================= Grid point 194 (72/116) ======================= q-point: (-0.20 -0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( -0.000 -9.346 -8.946) 12.937 0.911 ( -0.000 -9.480 -0.450) 9.491 1.274 ( -0.000 -2.525 -1.202) 2.796 1.536 ( -0.000 -10.513 -0.339) 10.518 1.614 ( 0.000 -3.369 3.330) 4.737 1.783 ( -0.000 -3.573 -3.808) 5.222 1.923 ( 0.000 -3.337 0.940) 3.467 2.212 ( 0.000 -12.965 2.094) 13.133 2.610 ( 0.000 2.602 3.551) 4.402 2.769 ( 0.000 -7.001 1.343) 7.129 2.830 ( 0.000 8.490 2.779) 8.934 2.945 ( -0.000 5.282 -0.567) 5.313 2.954 ( -0.000 6.567 -4.493) 7.957 3.188 ( 0.000 5.663 -0.291) 5.671 3.434 ( -0.000 -1.114 -0.454) 1.203 3.701 ( 0.000 -2.028 3.299) 3.873 3.764 ( 0.000 0.693 5.242) 5.288 3.884 ( -0.000 -3.049 -2.797) 4.138 4.141 ( -0.000 1.787 -0.906) 2.003 5.941 ( 0.000 1.257 0.705) 1.441 6.897 ( -0.000 0.912 -6.451) 6.515 ======================= Grid point 229 (73/116) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.265 ( 0.000 -0.000 12.410) 12.410 0.265 ( 0.000 -0.000 12.410) 12.410 0.758 ( 0.000 -0.000 32.181) 32.181 0.994 ( -0.000 0.000 -6.658) 6.658 0.994 ( -0.000 0.000 -6.658) 6.658 1.851 ( 0.000 -0.000 1.894) 1.894 1.851 ( 0.000 -0.000 1.894) 1.894 2.141 ( -0.000 0.000 -2.692) 2.692 2.249 ( -0.000 0.000 -0.070) 0.070 3.157 ( -0.000 0.000 -1.665) 1.665 3.157 ( -0.000 0.000 -1.665) 1.665 3.196 ( 0.000 -0.000 2.358) 2.358 3.424 ( 0.000 -0.000 1.609) 1.609 3.424 ( 0.000 -0.000 1.609) 1.609 3.479 ( -0.000 0.000 -10.011) 10.011 3.509 ( 0.000 -0.000 0.764) 0.764 3.509 ( 0.000 -0.000 0.764) 0.764 3.644 ( 0.000 0.000 0.018) 0.018 3.644 ( 0.000 -0.000 0.018) 0.018 6.071 ( 0.000 -0.000 4.526) 4.526 7.375 ( -0.000 0.000 -0.371) 0.371 ======================= Grid point 230 (74/116) ======================= q-point: ( 0.30 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( 12.025 6.943 9.277) 16.699 0.584 ( 16.448 9.496 7.133) 20.287 0.938 ( 6.385 3.686 23.461) 24.592 0.981 ( 3.409 1.968 -8.544) 9.407 1.166 ( 12.807 7.394 -3.927) 15.301 1.798 ( -3.558 -2.054 2.288) 4.703 1.898 ( 2.521 1.456 2.076) 3.576 2.064 ( -3.658 -2.112 0.016) 4.224 2.309 ( 4.895 2.826 -1.499) 5.847 3.016 ( -7.093 -4.095 0.451) 8.203 3.055 ( -6.205 -3.582 -1.803) 7.388 3.261 ( -6.287 -3.630 -2.031) 7.539 3.340 ( -3.474 -2.006 1.151) 4.173 3.354 ( 5.587 3.226 -3.408) 7.297 3.360 ( -6.684 -3.859 2.880) 8.237 3.572 ( 4.786 2.763 -1.831) 5.822 3.647 ( 2.167 1.251 -2.193) 3.327 3.692 ( 3.432 1.982 1.334) 4.182 3.835 ( 11.155 6.440 -7.861) 15.090 6.044 ( -3.098 -1.789 4.439) 5.701 7.245 ( -8.011 -4.625 7.400) 11.846 ======================= Grid point 231 (75/116) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( 10.215 5.898 7.050) 13.742 0.901 ( 7.661 4.423 12.498) 15.312 1.086 ( 8.260 4.769 -8.299) 12.643 1.184 ( 7.802 4.505 5.893) 10.765 1.470 ( 11.883 6.861 -0.232) 13.723 1.761 ( 0.816 0.471 3.619) 3.740 1.985 ( 4.321 2.495 1.980) 5.368 2.023 ( 0.976 0.563 -1.285) 1.709 2.449 ( 7.715 4.454 -4.069) 9.793 2.841 ( -7.968 -4.601 1.497) 9.322 2.876 ( -8.225 -4.749 -2.052) 9.717 3.130 ( -4.431 -2.558 -1.928) 5.468 3.205 ( -7.235 -4.177 2.974) 8.867 3.275 ( -2.324 -1.342 -1.543) 3.096 3.399 ( -0.038 -0.022 -0.839) 0.840 3.663 ( 3.760 2.171 -3.372) 5.497 3.706 ( 2.886 1.666 -3.524) 4.850 3.781 ( 3.289 1.899 2.818) 4.729 3.994 ( 5.083 2.935 -4.812) 7.589 5.982 ( -3.105 -1.793 3.054) 4.710 7.115 ( -5.765 -3.328 8.130) 10.507 ======================= Grid point 232 (76/116) ======================= q-point: ( 0.50 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( 4.934 2.849 3.648) 6.766 1.060 ( 2.505 1.446 11.971) 12.316 1.274 ( 0.257 0.148 -0.109) 0.316 1.302 ( 11.731 6.773 -5.209) 14.513 1.671 ( 5.315 3.069 -0.427) 6.153 1.818 ( 1.067 0.616 3.248) 3.473 2.108 ( 5.209 3.008 2.300) 6.440 2.149 ( 10.083 5.822 -2.175) 11.845 2.597 ( 3.352 1.935 -6.505) 7.570 2.671 ( -8.299 -4.792 -2.746) 9.969 2.697 ( -2.130 -1.230 1.033) 2.668 3.050 ( -6.955 -4.015 3.226) 8.655 3.054 ( -1.551 -0.895 0.879) 1.995 3.212 ( -2.283 -1.318 0.506) 2.685 3.403 ( 1.040 0.600 -0.542) 1.317 3.715 ( -0.710 -0.410 -7.037) 7.085 3.722 ( 2.456 1.418 -3.875) 4.802 3.858 ( 2.242 1.295 3.266) 4.168 4.060 ( 1.563 0.903 0.105) 1.808 5.931 ( -1.987 -1.147 1.972) 3.025 7.024 ( -4.371 -2.524 5.959) 7.810 ======================= Grid point 233 (77/116) ======================= q-point: ( 0.60 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( 1.619 0.934 2.154) 2.852 1.108 ( -1.325 -0.765 7.883) 8.030 1.268 ( -0.024 -0.014 0.222) 0.224 1.553 ( 10.496 6.060 -4.350) 12.876 1.699 ( -1.857 -1.072 -0.780) 2.282 1.857 ( 1.786 1.031 0.370) 2.096 2.208 ( 0.579 0.334 5.260) 5.302 2.380 ( 8.363 4.828 -2.470) 9.967 2.505 ( -3.035 -1.752 -5.599) 6.605 2.557 ( -0.598 -0.345 -0.315) 0.759 2.722 ( 0.613 0.354 -4.245) 4.304 2.911 ( -5.820 -3.360 3.785) 7.713 3.034 ( -1.887 -1.089 3.254) 3.916 3.236 ( 3.796 2.192 2.169) 4.891 3.430 ( 0.835 0.482 -1.402) 1.701 3.646 ( -1.241 -0.717 -9.810) 9.914 3.751 ( 1.298 0.749 -3.727) 4.017 3.907 ( 1.038 0.599 3.126) 3.348 4.072 ( -0.935 -0.540 3.256) 3.430 5.906 ( -0.735 -0.424 1.544) 1.761 6.952 ( -3.292 -1.901 3.967) 5.494 ======================= Grid point 234 (78/116) ======================= q-point: (-0.30 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( -4.233 -2.444 5.024) 7.009 1.106 ( -1.051 -0.607 1.649) 2.048 1.278 ( 0.559 0.323 0.229) 0.685 1.643 ( -1.928 -1.113 0.158) 2.232 1.727 ( 5.086 2.937 -5.161) 7.818 1.879 ( 0.002 0.001 -1.217) 1.217 2.128 ( -7.220 -4.169 5.930) 10.231 2.465 ( 2.039 1.177 -3.731) 4.412 2.537 ( 5.919 3.417 -5.953) 9.063 2.628 ( 1.933 1.116 -0.901) 2.408 2.697 ( 0.606 0.350 1.003) 1.223 2.822 ( -2.714 -1.567 4.909) 5.824 3.006 ( -1.281 -0.739 3.875) 4.147 3.244 ( -5.062 -2.923 -2.160) 6.232 3.445 ( 1.648 0.952 -0.765) 2.051 3.654 ( 4.703 2.715 -9.580) 11.012 3.757 ( 0.337 0.195 -3.536) 3.557 3.928 ( -0.182 -0.105 2.962) 2.969 4.059 ( -0.833 -0.481 5.063) 5.154 5.905 ( 0.206 0.119 1.127) 1.152 6.902 ( -2.091 -1.207 3.021) 3.867 ======================= Grid point 235 (79/116) ======================= q-point: (-0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( -6.711 -3.875 5.211) 9.338 1.052 ( -4.184 -2.416 0.988) 4.932 1.287 ( 0.014 0.008 0.751) 0.751 1.630 ( 0.727 0.420 -1.610) 1.815 1.715 ( -4.864 -2.808 -2.366) 6.095 1.846 ( -2.588 -1.494 0.726) 3.076 2.002 ( -4.234 -2.444 1.631) 5.154 2.476 ( -6.630 -3.828 -2.252) 7.980 2.540 ( 0.432 0.249 -1.366) 1.455 2.674 ( 7.020 4.053 -4.148) 9.105 2.815 ( 5.844 3.374 0.040) 6.748 2.836 ( 2.349 1.356 5.397) 6.040 2.957 ( -5.754 -3.322 -0.711) 6.682 3.125 ( -1.157 -0.668 0.985) 1.660 3.455 ( -0.622 -0.359 -0.331) 0.791 3.735 ( 3.994 2.306 -8.268) 9.468 3.741 ( -0.644 -0.372 -3.487) 3.565 3.921 ( -1.386 -0.800 2.932) 3.340 4.087 ( 1.572 0.907 4.676) 5.016 5.920 ( 0.767 0.443 0.256) 0.922 6.880 ( -0.750 -0.433 3.669) 3.769 ======================= Grid point 240 (80/116) ======================= q-point: ( 0.30 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.458 ( 0.000 11.182 7.499) 13.464 0.656 ( 0.000 17.073 10.278) 19.928 0.988 ( 0.000 7.109 2.214) 7.446 1.064 ( -0.000 8.735 -7.061) 11.232 1.094 ( 0.000 12.227 13.449) 18.176 1.847 ( 0.000 -2.389 1.848) 3.020 1.860 ( 0.000 0.567 2.332) 2.400 2.068 ( 0.000 -3.727 0.361) 3.745 2.298 ( -0.000 4.531 -2.013) 4.958 3.022 ( -0.000 -7.611 0.196) 7.613 3.099 ( -0.000 -5.795 -2.635) 6.366 3.133 ( -0.000 -8.329 -1.355) 8.438 3.315 ( 0.000 -6.518 3.567) 7.430 3.343 ( -0.000 0.767 -0.393) 0.862 3.432 ( -0.000 -2.777 -1.956) 3.397 3.553 ( -0.000 2.087 -1.228) 2.422 3.654 ( -0.000 4.180 -1.147) 4.335 3.733 ( 0.000 5.838 0.890) 5.906 3.796 ( -0.000 14.049 -7.911) 16.123 6.063 ( 0.000 -3.547 4.635) 5.837 7.270 ( 0.000 -7.780 5.297) 9.412 ======================= Grid point 241 (81/116) ======================= q-point: ( 0.40 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( 11.053 9.077 6.125) 15.559 0.890 ( 4.928 9.664 11.248) 15.627 1.050 ( 0.534 9.799 -6.763) 11.918 1.195 ( 3.588 9.358 1.848) 10.192 1.370 ( 9.257 12.493 5.640) 16.540 1.791 ( -2.194 -0.119 2.971) 3.696 1.921 ( 3.196 -0.001 1.846) 3.691 2.042 ( 0.248 0.762 0.366) 0.881 2.372 ( 4.121 4.640 -4.285) 7.541 2.902 ( -3.999 -8.241 0.363) 9.167 2.930 ( -6.381 -5.282 -0.868) 8.328 3.124 ( 1.782 -8.421 -0.726) 8.638 3.241 ( -4.784 -1.090 -0.144) 4.908 3.311 ( 1.152 -5.196 -0.515) 5.347 3.352 ( -3.161 -1.762 -1.305) 3.847 3.638 ( 4.382 2.889 -1.853) 5.566 3.685 ( 0.023 3.103 -1.422) 3.413 3.791 ( 0.633 5.270 1.705) 5.575 3.938 ( 3.946 7.497 -6.237) 10.520 6.019 ( -2.220 -3.319 3.789) 5.504 7.182 ( -3.625 -5.727 6.390) 9.315 ======================= Grid point 242 (82/116) ======================= q-point: ( 0.50 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 6.104 6.195 5.235) 10.151 1.077 ( 3.945 4.319 10.552) 12.065 1.182 ( 6.146 8.080 -4.321) 11.033 1.299 ( 0.348 4.749 -2.334) 5.303 1.620 ( 5.289 5.470 2.174) 7.913 1.826 ( 1.810 3.554 2.615) 4.769 2.007 ( 6.495 2.899 1.314) 7.233 2.121 ( 3.727 6.920 0.365) 7.868 2.489 ( 6.412 2.708 -7.179) 9.999 2.723 ( -6.789 -7.607 0.297) 10.201 2.786 ( -5.383 -2.231 0.371) 5.839 3.029 ( -1.780 -8.970 1.920) 9.345 3.130 ( -6.328 0.958 -1.026) 6.482 3.275 ( 0.018 -3.913 -2.797) 4.810 3.327 ( 2.055 -1.010 0.585) 2.364 3.698 ( -0.831 1.200 -2.647) 3.023 3.707 ( 2.172 1.485 -2.167) 3.409 3.862 ( 1.075 3.501 1.895) 4.123 4.030 ( 2.737 2.636 -2.522) 4.561 5.961 ( -2.228 -2.108 2.589) 4.013 7.087 ( -3.957 -3.979 5.357) 7.758 ======================= Grid point 243 (83/116) ======================= q-point: ( 0.60 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( 1.155 3.322 3.295) 4.820 1.172 ( -1.137 2.499 7.293) 7.793 1.267 ( 0.405 -0.385 0.295) 0.632 1.438 ( 8.729 8.363 -3.380) 12.553 1.693 ( 1.175 0.040 -1.827) 2.173 1.883 ( -0.641 4.090 1.451) 4.387 2.189 ( 6.436 4.954 1.407) 8.243 2.298 ( 6.455 7.833 1.248) 10.226 2.529 ( -2.495 -4.107 -2.720) 5.522 2.547 ( -2.151 -4.109 -2.204) 5.135 2.724 ( -1.272 2.402 -4.245) 5.041 2.914 ( -2.239 -8.493 3.292) 9.380 3.057 ( -2.086 -1.267 1.115) 2.683 3.264 ( 1.219 2.571 0.044) 2.845 3.368 ( 3.059 -0.506 -0.824) 3.208 3.646 ( -3.467 -0.777 -5.462) 6.516 3.743 ( 1.197 1.587 -2.226) 2.984 3.906 ( 0.626 1.109 1.994) 2.366 4.071 ( 1.037 -0.383 0.846) 1.391 5.923 ( -1.268 -0.963 1.770) 2.381 7.004 ( -3.498 -2.859 3.781) 5.891 ======================= Grid point 244 (84/116) ======================= q-point: ( 0.70 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( -1.927 0.179 4.106) 4.539 1.158 ( -3.332 1.560 2.439) 4.415 1.275 ( 0.310 0.075 1.160) 1.203 1.634 ( 6.240 3.629 -2.543) 7.653 1.679 ( -1.513 0.571 -1.029) 1.917 1.913 ( -0.867 5.057 -1.186) 5.266 2.267 ( -6.886 1.167 6.285) 9.396 2.373 ( 3.177 -1.707 -3.836) 5.266 2.505 ( 2.393 3.718 -4.058) 6.002 2.555 ( 5.529 -0.769 0.945) 5.662 2.712 ( -0.827 1.308 -4.249) 4.522 2.813 ( -1.456 -6.400 4.149) 7.765 3.022 ( -0.441 -2.906 2.497) 3.857 3.353 ( 0.343 6.167 0.596) 6.205 3.387 ( 0.054 -1.660 -0.939) 1.908 3.568 ( 0.838 -0.587 -8.582) 8.642 3.765 ( 0.008 2.278 -2.207) 3.172 3.925 ( 0.749 -1.049 2.022) 2.398 4.072 ( -0.123 -1.506 2.881) 3.253 5.909 ( -0.279 -0.275 1.160) 1.224 6.938 ( -2.520 -1.927 2.935) 4.322 ======================= Grid point 245 (85/116) ======================= q-point: (-0.20 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( -5.973 -2.188 5.411) 8.351 1.126 ( -3.827 1.296 1.483) 4.304 1.285 ( 0.355 -0.077 0.631) 0.729 1.640 ( -1.555 0.832 0.349) 1.797 1.712 ( 0.692 -0.512 -3.903) 3.997 1.932 ( -3.501 5.525 -1.892) 6.809 2.119 ( -9.330 -0.723 5.275) 10.743 2.428 ( 5.038 -0.642 -2.742) 5.772 2.567 ( -1.909 -1.353 -1.408) 2.731 2.618 ( 3.329 0.095 -2.720) 4.300 2.667 ( 2.745 -3.929 -0.385) 4.808 2.839 ( 4.334 2.797 2.930) 5.932 2.991 ( -1.620 -2.756 1.739) 3.639 3.276 ( -9.324 5.994 0.085) 11.085 3.412 ( 1.963 -3.528 -0.458) 4.063 3.619 ( 6.031 0.742 -8.140) 10.158 3.773 ( -1.097 2.919 -2.273) 3.858 3.925 ( 0.296 -2.217 1.917) 2.946 4.079 ( 1.200 -0.675 3.482) 3.744 5.912 ( 0.408 -0.023 0.360) 0.545 6.902 ( -1.102 -1.082 3.425) 3.757 ======================= Grid point 251 (86/116) ======================= q-point: ( 0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( 0.000 11.801 4.916) 12.784 0.986 ( 0.000 7.997 11.717) 14.186 1.167 ( -0.000 9.947 -2.827) 10.341 1.215 ( -0.000 10.864 -7.922) 13.445 1.469 ( 0.000 12.452 9.115) 15.432 1.826 ( 0.000 0.639 1.600) 1.723 1.916 ( 0.000 2.997 3.764) 4.812 2.036 ( 0.000 1.222 0.832) 1.479 2.369 ( -0.000 4.574 -5.316) 7.013 2.852 ( 0.000 -7.856 0.800) 7.897 2.919 ( -0.000 -9.127 -3.291) 9.703 3.037 ( 0.000 -2.369 0.422) 2.406 3.207 ( 0.000 -6.931 3.620) 7.819 3.267 ( -0.000 -4.830 -1.591) 5.085 3.411 ( -0.000 0.615 -1.222) 1.368 3.594 ( -0.000 2.726 -1.122) 2.948 3.695 ( -0.000 0.382 -2.021) 2.057 3.848 ( 0.000 4.732 0.428) 4.752 3.973 ( -0.000 8.432 -5.158) 9.885 6.014 ( 0.000 -3.746 3.242) 4.954 7.172 ( 0.000 -5.970 5.126) 7.869 ======================= Grid point 252 (87/116) ======================= q-point: ( 0.50 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( 7.132 8.698 4.498) 12.115 1.108 ( 1.748 4.688 9.437) 10.681 1.223 ( -0.686 9.458 -3.371) 10.064 1.326 ( 1.480 6.259 -5.459) 8.436 1.611 ( 2.900 4.078 3.907) 6.349 1.849 ( 0.601 3.452 1.512) 3.817 1.986 ( 2.244 5.808 3.411) 7.100 2.130 ( 3.928 8.604 1.960) 9.659 2.412 ( 2.664 3.106 -6.513) 7.692 2.740 ( -4.291 -8.638 -0.188) 9.646 2.809 ( -1.001 -5.629 -1.531) 5.919 2.999 ( -2.570 -4.336 2.903) 5.816 3.147 ( 1.673 -6.854 -0.878) 7.110 3.245 ( -1.791 0.310 -1.137) 2.144 3.337 ( -3.450 0.243 -0.268) 3.469 3.657 ( 2.609 -0.468 -0.429) 2.685 3.705 ( 1.975 0.468 -1.971) 2.829 3.890 ( 0.133 3.318 0.714) 3.396 4.031 ( 0.226 4.945 -3.304) 5.952 5.977 ( -1.269 -2.799 2.216) 3.789 7.113 ( -2.078 -4.887 3.901) 6.589 ======================= Grid point 253 (88/116) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( 2.754 3.926 3.538) 5.960 1.214 ( 3.166 2.532 5.771) 7.053 1.269 ( -1.596 1.864 -0.382) 2.483 1.407 ( 3.575 9.246 -4.320) 10.813 1.664 ( 1.337 -0.126 -0.110) 1.348 1.927 ( 2.038 4.304 0.364) 4.776 2.143 ( 5.764 7.497 2.565) 9.799 2.310 ( 3.653 10.320 2.998) 11.351 2.468 ( 3.399 0.663 -5.371) 6.390 2.560 ( -5.394 -7.885 -0.592) 9.571 2.746 ( -1.158 -3.065 -1.805) 3.740 2.899 ( -3.432 -5.073 2.345) 6.558 3.086 ( -2.445 -5.596 -0.730) 6.150 3.215 ( 0.464 2.865 -1.360) 3.206 3.351 ( 1.775 1.572 -0.311) 2.392 3.682 ( 2.483 -2.124 -0.076) 3.269 3.712 ( -1.648 1.107 -1.558) 2.524 3.920 ( 0.156 0.918 0.758) 1.201 4.058 ( 0.202 1.525 -1.187) 1.943 5.939 ( -1.201 -1.526 1.354) 2.368 7.037 ( -2.717 -3.700 2.519) 5.236 ======================= Grid point 254 (89/116) ======================= q-point: ( 0.70 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( -0.563 1.403 2.569) 2.981 1.235 ( -2.700 0.599 -0.295) 2.781 1.275 ( 0.435 0.183 2.764) 2.804 1.567 ( 5.365 5.686 -1.421) 7.946 1.693 ( 1.069 1.944 -0.824) 2.366 1.989 ( -0.504 5.910 -0.340) 5.941 2.296 ( 3.278 2.118 -0.626) 3.952 2.428 ( -4.313 0.625 2.846) 5.205 2.456 ( 3.333 2.598 1.363) 4.441 2.487 ( 1.011 -1.129 -1.394) 2.059 2.692 ( 0.452 -2.405 -3.923) 4.624 2.818 ( -2.345 -2.197 0.823) 3.317 2.996 ( -1.112 -4.365 0.889) 4.592 3.281 ( 3.859 0.744 -0.085) 3.931 3.407 ( 2.909 2.799 -2.139) 4.569 3.632 ( -6.852 2.911 -2.368) 7.813 3.741 ( 3.956 -0.969 0.410) 4.093 3.913 ( -0.656 -1.596 0.239) 1.742 4.063 ( 0.108 -0.786 0.863) 1.173 5.916 ( -0.583 -0.679 0.785) 1.190 6.967 ( -2.377 -2.627 1.711) 3.934 ======================= Grid point 255 (90/116) ======================= q-point: (-0.20 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( -3.941 -1.211 3.039) 5.122 1.203 ( -2.339 1.634 1.005) 3.025 1.281 ( 0.125 -0.226 0.490) 0.554 1.658 ( 1.673 0.272 -0.279) 1.718 1.714 ( -1.455 2.626 -0.526) 3.048 2.037 ( -1.726 7.746 -2.252) 8.249 2.291 ( -3.512 -0.522 -0.148) 3.553 2.374 ( -3.375 0.732 4.517) 5.686 2.478 ( 3.107 -5.753 -0.750) 6.581 2.546 ( 3.305 1.707 0.004) 3.719 2.685 ( -1.089 -0.178 -5.894) 5.996 2.793 ( 1.977 0.934 2.089) 3.025 2.970 ( 1.390 -3.345 2.375) 4.331 3.327 ( 2.066 -2.522 0.282) 3.272 3.502 ( 5.190 3.625 -3.799) 7.383 3.520 ( -9.034 4.891 -2.378) 10.545 3.800 ( 1.335 1.977 -0.141) 2.390 3.880 ( 0.931 -4.257 0.111) 4.359 4.060 ( 0.604 -1.402 1.974) 2.495 5.908 ( -0.007 -0.378 0.270) 0.464 6.919 ( -1.291 -1.719 2.025) 2.954 ======================= Grid point 262 (91/116) ======================= q-point: ( 0.50 0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( 0.000 8.578 3.588) 9.299 1.162 ( 0.000 2.678 6.719) 7.233 1.300 ( -0.000 4.260 -1.050) 4.388 1.368 ( -0.000 9.724 -7.309) 12.164 1.622 ( 0.000 0.965 3.212) 3.354 1.869 ( 0.000 0.923 0.120) 0.931 2.043 ( 0.000 6.335 5.129) 8.151 2.219 ( 0.000 14.939 -0.136) 14.940 2.405 ( -0.000 2.747 -2.177) 3.505 2.699 ( -0.000 -10.103 -3.554) 10.710 2.713 ( -0.000 -6.582 -0.557) 6.606 3.033 ( 0.000 1.162 2.011) 2.323 3.088 ( 0.000 -6.707 1.670) 6.912 3.206 ( 0.000 -0.562 0.552) 0.787 3.407 ( -0.000 0.021 -0.903) 0.904 3.639 ( -0.000 -4.074 -2.389) 4.722 3.642 ( 0.000 2.279 0.328) 2.302 3.925 ( -0.000 2.893 -0.508) 2.938 4.070 ( -0.000 3.820 -1.824) 4.233 5.966 ( 0.000 -2.538 1.291) 2.847 7.092 ( 0.000 -4.757 2.241) 5.258 ======================= Grid point 263 (92/116) ======================= q-point: ( 0.60 0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( 3.788 4.587 2.034) 6.287 1.204 ( 1.166 0.041 3.107) 3.319 1.316 ( -1.120 1.718 -1.153) 2.353 1.449 ( 1.183 9.524 -4.257) 10.499 1.648 ( 0.880 0.267 1.893) 2.104 1.900 ( 3.096 1.006 -0.327) 3.272 2.157 ( 2.801 7.644 4.180) 9.151 2.376 ( 3.064 9.343 -4.412) 10.777 2.444 ( -0.546 5.146 3.403) 6.193 2.558 ( -3.140 -7.416 -2.365) 8.394 2.671 ( 2.237 -6.415 -0.577) 6.818 2.946 ( -5.941 -4.219 0.702) 7.320 3.057 ( -0.489 -1.599 1.030) 1.964 3.267 ( 2.236 2.784 -0.362) 3.589 3.356 ( -3.081 1.663 0.037) 3.502 3.588 ( 1.899 -5.600 0.100) 5.915 3.715 ( 3.136 1.233 -0.087) 3.371 3.936 ( -0.968 1.357 -0.481) 1.735 4.085 ( -1.012 1.859 -1.013) 2.347 5.942 ( -0.593 -1.644 0.487) 1.814 7.040 ( -1.326 -3.966 0.722) 4.243 ======================= Grid point 264 (93/116) ======================= q-point: ( 0.70 0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( 1.171 0.709 0.515) 1.462 1.230 ( 1.734 -1.257 0.314) 2.165 1.297 ( -1.287 -0.005 -0.775) 1.502 1.563 ( 2.219 7.210 -0.799) 7.586 1.686 ( 1.907 2.232 0.452) 2.970 1.989 ( 5.138 2.012 -0.263) 5.524 2.283 ( 1.082 2.848 1.651) 3.465 2.440 ( 0.994 -0.097 0.624) 1.177 2.469 ( -0.597 1.054 -1.340) 1.806 2.495 ( 0.534 2.711 -1.804) 3.300 2.652 ( -0.396 -3.063 2.656) 4.073 2.830 ( -2.109 -2.605 -1.097) 3.526 3.003 ( -3.220 -2.128 -0.356) 3.876 3.284 ( -1.588 3.702 -0.615) 4.075 3.389 ( 1.475 2.689 0.957) 3.213 3.612 ( 6.751 -4.841 1.394) 8.424 3.747 ( -1.764 2.812 -0.647) 3.382 3.913 ( -1.571 -1.508 0.149) 2.183 4.071 ( -1.199 0.311 -0.701) 1.423 5.920 ( -0.532 -0.841 0.101) 1.000 6.978 ( -1.700 -2.974 -0.166) 3.429 ======================= Grid point 265 (94/116) ======================= q-point: ( 0.80 0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( -0.981 -1.699 -0.000) 1.962 1.234 ( -0.117 -0.203 -0.000) 0.234 1.281 ( -0.113 -0.196 -0.000) 0.226 1.637 ( 1.024 1.774 -0.000) 2.048 1.746 ( 1.242 2.152 0.000) 2.485 2.110 ( 3.341 5.786 -0.000) 6.682 2.255 ( -0.610 -1.057 -0.000) 1.220 2.435 ( -2.047 -3.545 0.000) 4.093 2.467 ( -1.788 -3.098 -0.000) 3.577 2.571 ( 4.277 7.407 0.000) 8.553 2.599 ( -1.454 -2.518 -0.000) 2.908 2.823 ( 0.806 1.396 -0.000) 1.611 2.921 ( -2.205 -3.819 -0.000) 4.410 3.296 ( 0.261 0.452 -0.000) 0.522 3.454 ( 2.343 4.058 -0.000) 4.686 3.710 ( 0.522 0.904 -0.000) 1.044 3.718 ( 1.066 1.847 0.000) 2.133 3.854 ( -1.938 -3.356 -0.000) 3.875 4.050 ( -0.546 -0.945 -0.000) 1.091 5.907 ( -0.269 -0.466 -0.000) 0.538 6.925 ( -1.195 -2.069 -0.000) 2.390 ======================= Grid point 274 (95/116) ======================= q-point: ( 0.60 0.60 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( 0.000 3.093 0.282) 3.106 1.193 ( 0.000 -1.431 0.515) 1.521 1.326 ( -0.000 -0.133 -3.237) 3.240 1.518 ( -0.000 8.596 -1.624) 8.748 1.653 ( 0.000 0.335 2.529) 2.551 1.869 ( -0.000 -0.386 -0.540) 0.664 2.228 ( 0.000 7.856 3.990) 8.811 2.387 ( -0.000 3.339 -3.066) 4.534 2.468 ( -0.000 -9.861 -2.872) 10.271 2.565 ( 0.000 10.104 1.602) 10.230 2.609 ( 0.000 -2.548 2.155) 3.337 2.967 ( -0.000 -5.293 -0.985) 5.384 3.066 ( 0.000 -0.291 1.145) 1.182 3.248 ( 0.000 3.352 1.216) 3.566 3.405 ( 0.000 -0.458 0.386) 0.599 3.530 ( -0.000 -3.847 0.056) 3.848 3.688 ( 0.000 1.387 1.804) 2.275 3.959 ( -0.000 1.251 -1.427) 1.898 4.105 ( -0.000 0.660 -0.580) 0.878 5.932 ( -0.000 -1.209 -0.257) 1.236 7.012 ( -0.000 -3.574 -0.991) 3.709 ======================= Grid point 275 (96/116) ======================= q-point: ( 0.70 0.60 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( 1.899 0.302 -1.463) 2.416 1.180 ( 1.338 -2.633 -1.138) 3.166 1.300 ( -0.596 -0.809 -3.148) 3.304 1.610 ( 0.956 6.780 1.355) 6.980 1.670 ( 1.426 -0.335 0.828) 1.683 1.905 ( 4.432 0.587 0.337) 4.484 2.323 ( 3.198 3.239 -1.173) 4.701 2.341 ( -1.352 -5.685 -0.531) 5.868 2.470 ( 2.938 2.644 2.038) 4.447 2.569 ( -3.929 2.171 -1.361) 4.691 2.663 ( 0.564 2.699 4.427) 5.215 2.853 ( -4.730 -3.211 -3.091) 6.499 3.038 ( -2.244 -1.379 -0.408) 2.666 3.353 ( 5.019 3.564 0.550) 6.180 3.381 ( -0.636 -0.690 0.107) 0.945 3.495 ( -0.996 -1.613 4.505) 4.887 3.744 ( 3.014 0.995 1.515) 3.517 3.944 ( -2.047 0.151 -1.331) 2.446 4.093 ( -1.229 -0.030 -1.237) 1.744 5.919 ( -0.266 -0.601 -0.492) 0.821 6.966 ( -0.785 -2.795 -2.047) 3.552 ======================= Grid point 287 (97/116) ======================= q-point: (-0.30 -0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( -0.000 -4.554 -4.863) 6.662 1.125 ( -0.000 -1.355 -1.785) 2.241 1.290 ( -0.000 -0.050 -2.107) 2.107 1.643 ( -0.000 -1.997 0.034) 1.997 1.674 ( 0.000 4.980 4.355) 6.615 1.869 ( 0.000 0.190 0.599) 0.629 2.194 ( -0.000 -9.003 -6.232) 10.949 2.432 ( 0.000 2.245 2.108) 3.080 2.472 ( 0.000 7.632 6.117) 9.781 2.607 ( 0.000 -0.820 2.968) 3.079 2.713 ( -0.000 4.437 -1.925) 4.837 2.871 ( -0.000 -2.229 -3.916) 4.506 3.037 ( -0.000 -2.176 -1.149) 2.461 3.227 ( 0.000 -6.339 0.450) 6.355 3.434 ( 0.000 2.538 1.304) 2.853 3.567 ( 0.000 4.698 6.343) 7.893 3.722 ( 0.000 0.335 2.851) 2.871 3.957 ( -0.000 -0.147 -2.206) 2.211 4.098 ( -0.000 -0.073 -2.175) 2.176 5.915 ( -0.000 -0.105 -0.648) 0.657 6.937 ( -0.000 -2.202 -3.295) 3.963 ======================= Grid point 344 (98/116) ======================= q-point: ( 0.30 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.400 ( 0.000 -0.000 12.595) 12.595 0.400 ( 0.000 -0.000 12.595) 12.595 0.907 ( -0.000 0.000 -9.229) 9.229 0.907 ( -0.000 0.000 -9.229) 9.229 1.075 ( 0.000 -0.000 25.730) 25.730 1.872 ( 0.000 -0.000 1.861) 1.861 1.872 ( 0.000 -0.000 1.861) 1.861 2.120 ( -0.000 0.000 -1.079) 1.079 2.243 ( -0.000 0.000 -1.088) 1.088 3.140 ( -0.000 0.000 -1.495) 1.495 3.140 ( -0.000 0.000 -1.495) 1.495 3.212 ( 0.000 -0.000 0.206) 0.206 3.368 ( -0.000 0.000 -9.401) 9.401 3.439 ( 0.000 -0.000 1.169) 1.169 3.439 ( 0.000 -0.000 1.169) 1.169 3.519 ( 0.000 -0.000 1.070) 1.070 3.519 ( 0.000 -0.000 1.070) 1.070 3.644 ( 0.000 0.000 -0.019) 0.019 3.644 ( -0.000 0.000 -0.019) 0.019 6.122 ( 0.000 -0.000 4.668) 4.668 7.369 ( -0.000 0.000 -0.622) 0.622 ======================= Grid point 345 (99/116) ======================= q-point: ( 0.40 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( 10.572 6.104 10.640) 16.194 0.659 ( 15.738 9.087 7.158) 19.532 0.880 ( 3.511 2.027 -9.873) 10.673 1.057 ( 9.641 5.566 -4.804) 12.124 1.227 ( 6.847 3.953 17.522) 19.223 1.825 ( -3.112 -1.797 2.497) 4.376 1.916 ( 2.443 1.411 1.076) 3.019 2.068 ( -3.290 -1.900 0.713) 3.866 2.288 ( 4.002 2.310 -2.388) 5.201 3.018 ( -6.780 -3.914 -0.163) 7.830 3.041 ( -6.289 -3.631 -0.748) 7.301 3.216 ( -4.426 -2.555 -6.383) 8.177 3.309 ( 0.123 0.071 -1.425) 1.432 3.373 ( -0.610 -0.352 2.195) 2.305 3.386 ( -6.524 -3.767 1.842) 7.755 3.551 ( 3.916 2.261 -1.891) 4.901 3.620 ( 3.265 1.885 -2.384) 4.461 3.708 ( 4.180 2.413 1.644) 5.099 3.782 ( 8.982 5.186 -2.761) 10.733 6.094 ( -3.415 -1.972 4.292) 5.828 7.296 ( -5.217 -3.012 2.661) 6.585 ======================= Grid point 346 (100/116) ======================= q-point: ( 0.50 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( 7.985 4.610 5.558) 10.766 1.004 ( 10.158 5.865 -5.464) 12.940 1.005 ( 10.192 5.885 7.183) 13.788 1.219 ( 4.583 2.646 -0.443) 5.310 1.502 ( 10.554 6.093 5.976) 13.573 1.796 ( 0.836 0.483 2.671) 2.840 1.996 ( 4.339 2.505 0.007) 5.011 2.020 ( 0.077 0.044 0.776) 0.781 2.397 ( 6.337 3.659 -5.300) 9.035 2.854 ( -7.325 -4.229 0.922) 8.508 2.863 ( -8.489 -4.901 -0.376) 9.809 3.100 ( -3.315 -1.914 -3.308) 5.059 3.232 ( -7.001 -4.042 1.942) 8.314 3.257 ( -2.203 -1.272 -1.482) 2.945 3.393 ( 0.329 0.190 -0.170) 0.416 3.628 ( 3.351 1.934 -2.969) 4.877 3.674 ( 1.491 0.861 -2.161) 2.764 3.810 ( 3.633 2.097 2.478) 4.872 3.954 ( 6.399 3.694 -2.647) 7.848 6.019 ( -3.759 -2.171 3.278) 5.440 7.181 ( -5.472 -3.159 4.227) 7.602 ======================= Grid point 347 (101/116) ======================= q-point: ( 0.60 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( 4.486 2.590 0.680) 5.224 1.171 ( 1.945 1.123 7.860) 8.174 1.269 ( 11.821 6.825 -0.344) 13.654 1.270 ( 0.774 0.447 -0.450) 1.001 1.665 ( 3.018 1.743 -0.683) 3.552 1.847 ( 1.023 0.590 2.041) 2.358 2.116 ( 5.892 3.401 -0.841) 6.855 2.146 ( 9.924 5.730 1.830) 11.605 2.519 ( 5.002 2.888 -7.784) 9.693 2.655 ( -9.014 -5.204 -0.107) 10.409 2.706 ( -4.750 -2.742 0.490) 5.506 3.057 ( 0.183 0.105 -0.271) 0.344 3.080 ( -6.634 -3.830 2.149) 7.957 3.214 ( -0.831 -0.480 -0.071) 0.962 3.400 ( 0.620 0.358 -0.100) 0.723 3.652 ( -2.384 -1.376 -4.236) 5.052 3.683 ( 2.343 1.353 -3.191) 4.183 3.890 ( 2.335 1.348 2.600) 3.746 4.059 ( 3.032 1.750 -0.217) 3.508 5.955 ( -2.419 -1.396 2.183) 3.545 7.076 ( -4.725 -2.728 3.522) 6.494 ======================= Grid point 348 (102/116) ======================= q-point: ( 0.70 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( 1.746 1.008 1.324) 2.412 1.177 ( -2.177 -1.257 3.962) 4.692 1.285 ( -0.112 -0.065 3.204) 3.207 1.518 ( 9.462 5.463 -1.751) 11.066 1.681 ( -0.601 -0.347 -2.397) 2.495 1.862 ( 0.280 0.162 0.606) 0.687 2.246 ( 4.080 2.356 1.146) 4.849 2.368 ( 6.158 3.555 0.378) 7.120 2.461 ( -6.227 -3.595 -1.897) 7.436 2.558 ( 1.899 1.096 0.750) 2.317 2.667 ( 1.262 0.728 -5.920) 6.096 2.947 ( -5.250 -3.031 2.700) 6.636 3.063 ( -0.856 -0.494 1.754) 2.014 3.251 ( 3.341 1.929 0.629) 3.908 3.415 ( 0.239 0.138 -1.276) 1.306 3.560 ( -2.424 -1.399 -5.595) 6.256 3.714 ( 1.296 0.748 -3.040) 3.388 3.938 ( 1.044 0.603 2.420) 2.703 4.096 ( 0.184 0.106 1.366) 1.382 5.923 ( -0.987 -0.570 1.389) 1.797 6.990 ( -3.522 -2.033 2.874) 4.980 ======================= Grid point 355 (103/116) ======================= q-point: ( 0.40 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( 0.000 8.325 9.261) 12.453 0.764 ( 0.000 17.280 9.858) 19.894 0.923 ( -0.000 10.339 -8.272) 13.241 0.973 ( -0.000 9.398 -9.476) 13.346 1.295 ( 0.000 6.573 16.839) 18.077 1.861 ( 0.000 -2.442 0.727) 2.548 1.887 ( 0.000 1.042 2.418) 2.633 2.075 ( 0.000 -3.105 0.822) 3.212 2.273 ( -0.000 3.359 -2.347) 4.098 3.023 ( -0.000 -7.834 -0.011) 7.834 3.071 ( -0.000 -6.317 -2.348) 6.739 3.113 ( -0.000 -5.855 -2.029) 6.196 3.333 ( -0.000 0.271 -1.198) 1.228 3.354 ( 0.000 -5.978 3.356) 6.856 3.414 ( -0.000 -3.420 -1.176) 3.616 3.540 ( -0.000 1.684 -1.057) 1.988 3.628 ( -0.000 6.017 -3.027) 6.735 3.739 ( 0.000 5.988 0.157) 5.990 3.752 ( -0.000 10.041 -1.084) 10.099 6.110 ( 0.000 -3.815 3.692) 5.309 7.305 ( 0.000 -5.163 1.742) 5.449 ======================= Grid point 356 (104/116) ======================= q-point: ( 0.50 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( 11.176 7.449 7.068) 15.177 0.966 ( -0.041 11.686 -7.187) 13.719 0.996 ( 4.557 11.260 7.640) 14.350 1.165 ( 7.114 8.305 -5.670) 12.318 1.469 ( 4.942 9.484 9.287) 14.164 1.817 ( -1.508 -0.269 1.637) 2.241 1.938 ( 2.380 0.741 1.119) 2.732 2.051 ( -0.003 0.687 1.103) 1.300 2.325 ( 3.196 3.180 -3.855) 5.932 2.906 ( -3.637 -7.539 0.369) 8.378 2.921 ( -5.571 -5.812 -0.728) 8.084 3.107 ( 1.141 -4.883 -2.008) 5.402 3.249 ( -6.144 -2.047 1.440) 6.634 3.293 ( 0.841 -6.705 -2.073) 7.069 3.351 ( -2.356 -1.658 0.350) 2.902 3.622 ( 3.652 3.336 -1.007) 5.048 3.668 ( 0.383 3.224 -1.494) 3.574 3.807 ( 1.430 4.925 1.203) 5.268 3.890 ( 4.370 6.995 -2.755) 8.696 6.056 ( -2.403 -3.843 2.749) 5.300 7.229 ( -3.091 -5.033 2.611) 6.458 ======================= Grid point 357 (105/116) ======================= q-point: ( 0.60 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( 3.722 6.904 0.653) 7.870 1.143 ( 9.558 8.316 0.475) 12.678 1.173 ( 3.639 4.420 5.053) 7.636 1.274 ( 1.098 3.567 -2.183) 4.324 1.645 ( 2.509 3.435 1.762) 4.605 1.847 ( 1.897 3.002 1.213) 3.753 2.020 ( 6.039 3.933 0.853) 7.257 2.131 ( 3.523 7.816 1.431) 8.692 2.413 ( 5.467 2.155 -6.307) 8.620 2.728 ( -6.934 -7.902 0.657) 10.533 2.790 ( -5.274 -2.664 0.346) 5.919 3.039 ( -1.479 -5.753 -0.353) 5.950 3.126 ( -5.494 -1.079 0.445) 5.617 3.250 ( 1.214 -3.865 -1.775) 4.423 3.331 ( 1.330 -1.214 0.324) 1.830 3.674 ( -1.133 0.810 -1.758) 2.243 3.689 ( 0.355 2.960 -0.978) 3.138 3.880 ( 1.540 2.849 1.440) 3.544 4.009 ( 4.171 2.846 -1.123) 5.173 5.987 ( -2.410 -2.579 1.708) 3.921 7.129 ( -3.857 -4.194 2.282) 6.138 ======================= Grid point 358 (106/116) ======================= q-point: ( 0.70 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( 1.139 4.491 0.302) 4.643 1.219 ( -1.788 0.692 0.652) 2.025 1.288 ( 1.544 0.096 3.519) 3.844 1.422 ( 8.710 7.475 0.589) 11.493 1.671 ( 0.410 0.246 -2.178) 2.230 1.894 ( -0.836 3.352 0.778) 3.541 2.189 ( 6.149 5.571 -1.480) 8.428 2.325 ( 5.829 8.119 3.798) 10.692 2.491 ( 3.719 -0.044 -4.283) 5.672 2.540 ( -5.563 -6.151 0.780) 8.330 2.684 ( -4.269 0.392 -2.758) 5.098 2.941 ( -1.718 -8.070 1.605) 8.405 3.063 ( -0.973 -1.236 0.002) 1.573 3.264 ( 2.182 2.319 0.133) 3.187 3.360 ( 2.736 -0.768 -0.626) 2.910 3.602 ( -5.479 -0.670 -2.614) 6.107 3.723 ( 0.324 2.746 -1.389) 3.094 3.925 ( 1.209 0.358 1.478) 1.942 4.077 ( 2.063 -0.047 0.464) 2.115 5.939 ( -1.341 -1.279 0.978) 2.096 7.034 ( -3.358 -3.176 1.743) 4.939 ======================= Grid point 367 (107/116) ======================= q-point: ( 0.50 0.50 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( 0.000 10.321 6.412) 12.151 1.086 ( 0.000 8.453 5.199) 9.924 1.122 ( -0.000 11.369 -9.054) 14.534 1.135 ( -0.000 11.453 -0.932) 11.491 1.554 ( 0.000 8.539 5.175) 9.985 1.832 ( -0.000 0.927 -0.460) 1.035 1.956 ( 0.000 3.835 3.393) 5.120 2.044 ( 0.000 1.200 0.266) 1.229 2.328 ( -0.000 3.789 -1.532) 4.087 2.859 ( -0.000 -7.641 0.433) 7.654 2.888 ( -0.000 -9.490 -2.463) 9.805 3.044 ( 0.000 -1.920 1.081) 2.204 3.237 ( 0.000 -7.255 1.772) 7.469 3.254 ( -0.000 -3.997 -0.923) 4.102 3.399 ( -0.000 0.583 -0.779) 0.973 3.589 ( 0.000 3.012 0.320) 3.029 3.672 ( -0.000 0.317 -1.814) 1.842 3.846 ( -0.000 4.636 -0.683) 4.686 3.938 ( -0.000 8.448 -1.520) 8.584 6.042 ( 0.000 -4.327 1.605) 4.615 7.208 ( 0.000 -5.690 1.615) 5.915 ======================= Grid point 368 (108/116) ======================= q-point: ( 0.60 0.50 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 6.787 7.456 4.316) 10.967 1.172 ( -0.613 10.206 -2.499) 10.525 1.188 ( 1.898 5.954 1.787) 6.500 1.276 ( 2.447 5.056 -3.249) 6.489 1.646 ( 1.768 2.358 1.872) 3.492 1.855 ( 0.962 3.071 -0.297) 3.232 2.016 ( 1.375 6.846 1.741) 7.197 2.144 ( 4.785 8.384 -0.102) 9.654 2.372 ( 0.765 3.791 0.185) 3.871 2.735 ( -3.946 -9.660 -0.605) 10.453 2.796 ( -0.127 -5.862 -0.847) 5.924 3.025 ( -2.373 -3.338 1.893) 4.511 3.136 ( 0.613 -6.233 -1.132) 6.365 3.239 ( -3.446 -0.029 0.147) 3.450 3.334 ( -2.234 0.250 -0.262) 2.264 3.660 ( 2.078 -0.370 0.895) 2.293 3.689 ( 2.503 0.743 -0.877) 2.754 3.891 ( 0.890 2.994 -0.458) 3.157 4.008 ( 0.253 5.397 -0.935) 5.484 5.993 ( -1.237 -3.302 0.550) 3.569 7.137 ( -1.924 -5.204 0.691) 5.591 ======================= Grid point 369 (109/116) ======================= q-point: ( 0.70 0.50 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( 2.241 3.881 0.000) 4.482 1.254 ( 0.413 0.715 0.000) 0.825 1.260 ( 1.578 2.734 -0.000) 3.156 1.382 ( 5.254 9.100 -0.000) 10.507 1.664 ( -0.021 -0.037 -0.000) 0.043 1.928 ( 2.260 3.914 -0.000) 4.520 2.158 ( 4.622 8.005 -0.000) 9.244 2.334 ( 5.549 9.611 -0.000) 11.098 2.430 ( 1.673 2.897 -0.000) 3.345 2.558 ( -4.897 -8.482 -0.000) 9.794 2.735 ( -1.950 -3.378 -0.000) 3.900 2.912 ( -3.334 -5.775 -0.000) 6.669 3.082 ( -2.855 -4.945 -0.000) 5.710 3.207 ( 1.531 2.651 -0.000) 3.061 3.349 ( 0.968 1.676 -0.000) 1.935 3.683 ( -0.109 -0.190 -0.000) 0.219 3.703 ( -0.001 -0.002 0.000) 0.003 3.924 ( 0.383 0.663 -0.000) 0.765 4.051 ( 0.918 1.590 -0.000) 1.836 5.947 ( -1.070 -1.853 -0.000) 2.140 7.051 ( -2.400 -4.157 -0.000) 4.800 ======================= Grid point 379 (110/116) ======================= q-point: ( 0.60 0.60 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 0.000 6.914 2.907) 7.501 1.208 ( 0.000 1.140 1.325) 1.748 1.279 ( -0.000 4.016 -2.312) 4.634 1.298 ( -0.000 11.584 -5.148) 12.676 1.652 ( 0.000 1.068 2.001) 2.268 1.864 ( -0.000 1.025 -1.066) 1.479 2.091 ( 0.000 6.822 3.574) 7.702 2.185 ( -0.000 12.154 -4.731) 13.043 2.437 ( 0.000 5.625 6.609) 8.679 2.667 ( -0.000 -10.482 -2.150) 10.700 2.709 ( -0.000 -6.797 -0.215) 6.800 3.049 ( 0.000 1.397 1.092) 1.773 3.094 ( -0.000 -7.209 -0.473) 7.225 3.211 ( 0.000 -0.242 0.393) 0.462 3.401 ( -0.000 0.307 -0.333) 0.453 3.627 ( 0.000 -3.928 0.461) 3.955 3.655 ( 0.000 2.518 1.965) 3.194 3.913 ( -0.000 2.796 -1.654) 3.249 4.059 ( -0.000 4.106 -0.354) 4.121 5.971 ( -0.000 -2.900 -0.536) 2.949 7.099 ( -0.000 -5.257 -0.794) 5.317 ======================= Grid point 462 (111/116) ======================= q-point: ( 0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( 0.000 -0.000 12.580) 12.580 0.537 ( 0.000 -0.000 12.580) 12.580 0.797 ( -0.000 0.000 -11.058) 11.058 0.797 ( -0.000 0.000 -11.058) 11.058 1.299 ( 0.000 -0.000 14.965) 14.965 1.889 ( 0.000 -0.000 1.134) 1.134 1.889 ( 0.000 -0.000 1.134) 1.134 2.116 ( 0.000 -0.000 0.110) 0.110 2.229 ( -0.000 0.000 -1.346) 1.346 3.127 ( -0.000 0.000 -0.865) 0.865 3.127 ( -0.000 0.000 -0.865) 0.865 3.189 ( -0.000 0.000 -4.025) 4.025 3.302 ( -0.000 0.000 -2.547) 2.547 3.448 ( 0.000 -0.000 0.551) 0.551 3.448 ( 0.000 -0.000 0.551) 0.551 3.530 ( 0.000 -0.000 0.793) 0.793 3.530 ( 0.000 -0.000 0.793) 0.793 3.644 ( 0.000 0.000 -0.031) 0.031 3.644 ( -0.000 -0.000 -0.031) 0.031 6.165 ( 0.000 -0.000 2.952) 2.952 7.362 ( -0.000 0.000 -0.515) 0.515 ======================= Grid point 463 (112/116) ======================= q-point: ( 0.50 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 8.760 5.057 9.734) 14.038 0.741 ( 13.487 7.787 7.946) 17.484 0.771 ( 4.872 2.813 -9.044) 10.651 0.974 ( 12.528 7.233 -9.038) 17.058 1.387 ( 4.014 2.317 9.733) 10.780 1.849 ( -2.730 -1.576 1.754) 3.607 1.920 ( 2.056 1.187 -0.288) 2.392 2.078 ( -2.821 -1.628 0.883) 3.375 2.263 ( 3.062 1.768 -1.919) 4.023 3.016 ( -6.655 -3.842 -0.068) 7.685 3.039 ( -6.146 -3.548 0.412) 7.108 3.145 ( -2.630 -1.518 -5.651) 6.415 3.308 ( -0.894 -0.516 0.777) 1.293 3.392 ( -1.836 -1.060 1.361) 2.520 3.396 ( -6.065 -3.502 -0.017) 7.003 3.534 ( 2.896 1.672 -0.936) 3.472 3.601 ( 4.097 2.366 -0.860) 4.809 3.725 ( 4.741 2.737 1.332) 5.634 3.762 ( 7.598 4.386 -1.206) 8.855 6.130 ( -3.435 -1.983 2.125) 4.500 7.313 ( -3.805 -2.197 0.713) 4.451 ======================= Grid point 464 (113/116) ======================= q-point: ( 0.60 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( 7.282 4.204 -6.338) 10.530 1.027 ( 10.966 6.331 7.831) 14.889 1.068 ( 10.683 6.168 4.639) 13.179 1.182 ( 6.314 3.645 -5.460) 9.109 1.563 ( 7.385 4.264 3.447) 9.198 1.819 ( 0.717 0.414 1.716) 1.905 1.985 ( 3.960 2.286 -1.967) 4.978 2.035 ( 0.305 0.176 1.636) 1.674 2.343 ( 4.593 2.652 -3.959) 6.618 2.860 ( -6.746 -3.895 0.182) 7.791 2.868 ( -8.452 -4.880 1.205) 9.833 3.065 ( -2.136 -1.233 -2.814) 3.742 3.245 ( -6.678 -3.856 0.301) 7.717 3.248 ( -2.642 -1.525 -0.064) 3.051 3.394 ( 0.389 0.224 0.241) 0.510 3.601 ( 2.981 1.721 -1.871) 3.918 3.662 ( 0.654 0.378 -0.023) 0.756 3.833 ( 3.859 2.228 1.708) 4.772 3.935 ( 6.927 3.999 -0.819) 8.040 6.045 ( -3.927 -2.267 1.205) 4.692 7.210 ( -5.022 -2.899 1.174) 5.916 ======================= Grid point 474 (114/116) ======================= q-point: ( 0.50 0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.656 ( 0.000 6.116 10.229) 11.918 0.830 ( -0.000 12.722 -8.207) 15.140 0.863 ( -0.000 10.138 -10.782) 14.799 0.871 ( 0.000 16.190 9.461) 18.752 1.416 ( 0.000 4.780 4.592) 6.628 1.862 ( -0.000 -2.760 -0.597) 2.824 1.910 ( 0.000 1.718 1.605) 2.351 2.082 ( 0.000 -2.897 0.197) 2.903 2.255 ( -0.000 2.895 -0.635) 2.964 3.019 ( -0.000 -7.987 -0.611) 8.011 3.050 ( -0.000 -6.757 -1.508) 6.923 3.106 ( 0.000 -3.344 1.405) 3.627 3.320 ( -0.000 -0.400 -1.221) 1.285 3.384 ( 0.000 -6.199 2.118) 6.551 3.404 ( -0.000 -3.308 -0.899) 3.428 3.532 ( -0.000 2.131 -0.384) 2.165 3.603 ( -0.000 5.687 -1.292) 5.832 3.736 ( -0.000 5.861 -0.651) 5.897 3.752 ( 0.000 8.507 0.693) 8.535 6.136 ( 0.000 -3.907 1.028) 4.040 7.315 ( 0.000 -4.123 0.272) 4.132 ======================= Grid point 475 (115/116) ======================= q-point: ( 0.60 0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( 4.918 8.519 0.000) 9.837 0.896 ( 6.162 10.672 -0.000) 12.323 1.063 ( 5.215 9.032 0.000) 10.429 1.110 ( 6.661 11.537 -0.000) 13.321 1.525 ( 4.390 7.604 -0.000) 8.780 1.826 ( -0.520 -0.901 -0.000) 1.040 1.944 ( 1.017 1.762 -0.000) 2.035 2.059 ( 0.335 0.579 -0.000) 0.669 2.302 ( 1.760 3.048 -0.000) 3.520 2.909 ( -3.441 -5.960 -0.000) 6.882 2.917 ( -4.513 -7.816 -0.000) 9.026 3.094 ( -1.259 -2.181 -0.000) 2.518 3.265 ( -2.049 -3.549 -0.000) 4.098 3.275 ( -3.497 -6.057 0.000) 6.994 3.353 ( -1.341 -2.323 -0.000) 2.682 3.616 ( 2.384 4.129 -0.000) 4.768 3.659 ( 1.587 2.749 -0.000) 3.174 3.814 ( 2.464 4.268 -0.000) 4.928 3.876 ( 3.996 6.921 -0.000) 7.992 6.072 ( -2.336 -4.046 -0.000) 4.672 7.243 ( -2.763 -4.786 -0.000) 5.527 ======================= Grid point 586 (116/116) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( -0.000 0.000 -0.000) 0.000 0.670 ( -0.000 0.000 -0.000) 0.000 0.671 ( 0.000 -0.000 0.000) 0.000 0.671 ( 0.000 -0.000 0.000) 0.000 1.383 ( 0.000 -0.000 0.000) 0.000 1.895 ( 0.000 -0.000 0.000) 0.000 1.895 ( 0.000 -0.000 0.000) 0.000 2.118 ( 0.000 -0.000 0.000) 0.000 2.220 ( 0.000 -0.000 0.000) 0.000 3.122 ( 0.000 -0.000 0.000) 0.000 3.122 ( 0.000 -0.000 0.000) 0.000 3.161 ( -0.000 0.000 -0.000) 0.000 3.293 ( 0.000 -0.000 0.000) 0.000 3.451 ( 0.000 -0.000 0.000) 0.000 3.451 ( 0.000 -0.000 0.000) 0.000 3.535 ( 0.000 -0.000 0.000) 0.000 3.535 ( 0.000 -0.000 0.000) 0.000 3.644 ( 0.000 -0.000 0.000) 0.000 3.644 ( 0.000 -0.000 0.000) 0.000 6.182 ( 0.000 -0.000 0.000) 0.000 7.359 ( 0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/21000 10.0 112.791 112.791 80.222 -0.000 -0.000 -0.000 3/21000 20.0 26.754 26.754 23.490 -0.000 -0.000 -0.000 3/21000 30.0 11.614 11.614 10.656 -0.000 -0.000 -0.000 3/21000 40.0 7.040 7.040 6.458 -0.000 -0.000 -0.000 3/21000 50.0 5.042 5.042 4.585 -0.000 -0.000 -0.000 3/21000 60.0 3.949 3.949 3.560 -0.000 -0.000 -0.000 3/21000 70.0 3.260 3.260 2.920 -0.000 -0.000 -0.000 3/21000 80.0 2.784 2.784 2.483 -0.000 -0.000 -0.000 3/21000 90.0 2.434 2.434 2.164 -0.000 -0.000 -0.000 3/21000 100.0 2.166 2.166 1.921 -0.000 -0.000 -0.000 3/21000 110.0 1.952 1.952 1.729 -0.000 -0.000 -0.000 3/21000 120.0 1.778 1.778 1.574 -0.000 -0.000 -0.000 3/21000 130.0 1.634 1.634 1.445 -0.000 -0.000 -0.000 3/21000 140.0 1.511 1.511 1.336 -0.000 -0.000 -0.000 3/21000 150.0 1.406 1.406 1.242 -0.000 -0.000 -0.000 3/21000 160.0 1.315 1.315 1.162 -0.000 -0.000 -0.000 3/21000 170.0 1.236 1.236 1.091 -0.000 -0.000 -0.000 3/21000 180.0 1.165 1.165 1.029 -0.000 -0.000 -0.000 3/21000 190.0 1.102 1.102 0.973 -0.000 -0.000 -0.000 3/21000 200.0 1.046 1.046 0.923 -0.000 -0.000 -0.000 3/21000 210.0 0.995 0.995 0.878 -0.000 -0.000 -0.000 3/21000 220.0 0.949 0.949 0.838 -0.000 -0.000 -0.000 3/21000 230.0 0.907 0.907 0.801 -0.000 -0.000 -0.000 3/21000 240.0 0.869 0.869 0.767 -0.000 -0.000 -0.000 3/21000 250.0 0.834 0.834 0.736 -0.000 -0.000 -0.000 3/21000 260.0 0.801 0.801 0.707 -0.000 -0.000 -0.000 3/21000 270.0 0.771 0.771 0.681 -0.000 -0.000 -0.000 3/21000 280.0 0.743 0.743 0.656 -0.000 -0.000 -0.000 3/21000 290.0 0.718 0.718 0.633 -0.000 -0.000 -0.000 3/21000 300.0 0.693 0.693 0.612 -0.000 -0.000 -0.000 3/21000 310.0 0.671 0.671 0.592 -0.000 -0.000 -0.000 3/21000 320.0 0.650 0.650 0.573 -0.000 -0.000 -0.000 3/21000 330.0 0.630 0.630 0.556 -0.000 -0.000 -0.000 3/21000 340.0 0.611 0.611 0.539 -0.000 -0.000 -0.000 3/21000 350.0 0.594 0.594 0.524 -0.000 -0.000 -0.000 3/21000 360.0 0.577 0.577 0.509 -0.000 -0.000 -0.000 3/21000 370.0 0.561 0.561 0.496 -0.000 -0.000 -0.000 3/21000 380.0 0.547 0.547 0.482 -0.000 -0.000 -0.000 3/21000 390.0 0.533 0.533 0.470 -0.000 -0.000 -0.000 3/21000 400.0 0.519 0.519 0.458 -0.000 -0.000 -0.000 3/21000 410.0 0.506 0.506 0.447 -0.000 -0.000 -0.000 3/21000 420.0 0.494 0.494 0.436 -0.000 -0.000 -0.000 3/21000 430.0 0.483 0.483 0.426 -0.000 -0.000 -0.000 3/21000 440.0 0.472 0.472 0.416 -0.000 -0.000 -0.000 3/21000 450.0 0.461 0.461 0.407 -0.000 -0.000 -0.000 3/21000 460.0 0.451 0.451 0.398 -0.000 -0.000 -0.000 3/21000 470.0 0.442 0.442 0.390 -0.000 -0.000 -0.000 3/21000 480.0 0.432 0.432 0.382 -0.000 -0.000 -0.000 3/21000 490.0 0.424 0.424 0.374 -0.000 -0.000 -0.000 3/21000 500.0 0.415 0.415 0.366 -0.000 -0.000 -0.000 3/21000 510.0 0.407 0.407 0.359 -0.000 -0.000 -0.000 3/21000 520.0 0.399 0.399 0.352 -0.000 -0.000 -0.000 3/21000 530.0 0.392 0.392 0.346 -0.000 -0.000 -0.000 3/21000 540.0 0.384 0.384 0.339 -0.000 -0.000 -0.000 3/21000 550.0 0.377 0.377 0.333 -0.000 -0.000 -0.000 3/21000 560.0 0.371 0.371 0.327 -0.000 -0.000 -0.000 3/21000 570.0 0.364 0.364 0.321 -0.000 -0.000 -0.000 3/21000 580.0 0.358 0.358 0.316 -0.000 -0.000 -0.000 3/21000 590.0 0.352 0.352 0.310 -0.000 -0.000 -0.000 3/21000 600.0 0.346 0.346 0.305 -0.000 -0.000 -0.000 3/21000 610.0 0.340 0.340 0.300 -0.000 -0.000 -0.000 3/21000 620.0 0.335 0.335 0.295 -0.000 -0.000 -0.000 3/21000 630.0 0.329 0.329 0.291 -0.000 -0.000 -0.000 3/21000 640.0 0.324 0.324 0.286 -0.000 -0.000 -0.000 3/21000 650.0 0.319 0.319 0.282 -0.000 -0.000 -0.000 3/21000 660.0 0.314 0.314 0.277 -0.000 -0.000 -0.000 3/21000 670.0 0.310 0.310 0.273 -0.000 -0.000 -0.000 3/21000 680.0 0.305 0.305 0.269 -0.000 -0.000 -0.000 3/21000 690.0 0.301 0.301 0.265 -0.000 -0.000 -0.000 3/21000 700.0 0.296 0.296 0.262 -0.000 -0.000 -0.000 3/21000 710.0 0.292 0.292 0.258 -0.000 -0.000 -0.000 3/21000 720.0 0.288 0.288 0.254 -0.000 -0.000 -0.000 3/21000 730.0 0.284 0.284 0.251 -0.000 -0.000 -0.000 3/21000 740.0 0.280 0.280 0.247 -0.000 -0.000 -0.000 3/21000 750.0 0.277 0.277 0.244 -0.000 -0.000 -0.000 3/21000 760.0 0.273 0.273 0.241 -0.000 -0.000 -0.000 3/21000 770.0 0.269 0.269 0.238 -0.000 -0.000 -0.000 3/21000 780.0 0.266 0.266 0.235 -0.000 -0.000 -0.000 3/21000 790.0 0.263 0.263 0.232 -0.000 -0.000 -0.000 3/21000 800.0 0.259 0.259 0.229 -0.000 -0.000 -0.000 3/21000 810.0 0.256 0.256 0.226 -0.000 -0.000 -0.000 3/21000 820.0 0.253 0.253 0.223 -0.000 -0.000 -0.000 3/21000 830.0 0.250 0.250 0.221 -0.000 -0.000 -0.000 3/21000 840.0 0.247 0.247 0.218 -0.000 -0.000 -0.000 3/21000 850.0 0.244 0.244 0.215 -0.000 -0.000 -0.000 3/21000 860.0 0.241 0.241 0.213 -0.000 -0.000 -0.000 3/21000 870.0 0.238 0.238 0.210 -0.000 -0.000 -0.000 3/21000 880.0 0.236 0.236 0.208 -0.000 -0.000 -0.000 3/21000 890.0 0.233 0.233 0.206 -0.000 -0.000 -0.000 3/21000 900.0 0.230 0.230 0.203 -0.000 -0.000 -0.000 3/21000 910.0 0.228 0.228 0.201 -0.000 -0.000 -0.000 3/21000 920.0 0.225 0.225 0.199 -0.000 -0.000 -0.000 3/21000 930.0 0.223 0.223 0.197 -0.000 -0.000 -0.000 3/21000 940.0 0.221 0.221 0.195 -0.000 -0.000 -0.000 3/21000 950.0 0.218 0.218 0.193 -0.000 -0.000 -0.000 3/21000 960.0 0.216 0.216 0.191 -0.000 -0.000 -0.000 3/21000 970.0 0.214 0.214 0.189 -0.000 -0.000 -0.000 3/21000 980.0 0.212 0.212 0.187 -0.000 -0.000 -0.000 3/21000 990.0 0.210 0.210 0.185 -0.000 -0.000 -0.000 3/21000 1000.0 0.207 0.207 0.183 -0.000 -0.000 -0.000 3/21000 Thermal conductivity related properties were written into "kappa-m101010.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:12:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|