----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 14:23:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.037643034999999 2.037643034999999 11.020494920000001 b 2.037643034999999 -2.037643034999999 11.020494920000001 c 2.037643034999999 2.037643034999999 -11.020494920000001 Atomic positions (fractional): *1 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 *2 Cs 0.13688847712839 0.13688847712839 0.00000000000000 132.905 3 Cs 0.86311152287161 0.86311152287161 0.00000000000000 132.905 *4 Li 0.27659731100261 0.27659731100261 0.00000000000000 6.941 5 Li 0.72340268899739 0.72340268899739 0.00000000000000 6.941 *6 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 *7 F 0.36160456753272 0.36160456753272 0.00000000000000 18.998 *8 F 0.75000000000000 0.25000000000000 0.50000000000000 18.998 9 F 0.25000000000000 0.75000000000000 0.50000000000000 18.998 10 F 0.63839543246728 0.63839543246728 0.00000000000000 18.998 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.075286069999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.075286069999999 0.000000000000000 c 0.000000000000000 0.000000000000000 22.040989840000002 Atomic positions (fractional): *1 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 > 1 *2 Cs 0.00000000000000 0.00000000000000 0.13688847712839 132.905 > 2 3 Cs 0.50000000000000 0.50000000000000 0.36311152287161 132.905 > 3 4 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 1 5 Cs 0.50000000000000 0.50000000000000 0.63688847712839 132.905 > 2 6 Cs 0.00000000000000 0.00000000000000 0.86311152287161 132.905 > 3 *7 Li 0.00000000000000 0.00000000000000 0.27659731100261 6.941 > 4 8 Li 0.50000000000000 0.50000000000000 0.22340268899739 6.941 > 5 9 Li 0.50000000000000 0.50000000000000 0.77659731100261 6.941 > 4 10 Li 0.00000000000000 0.00000000000000 0.72340268899739 6.941 > 5 *11 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 6 *12 F 0.00000000000000 0.00000000000000 0.36160456753272 18.998 > 7 *13 F 0.00000000000000 0.50000000000000 0.25000000000000 18.998 > 8 14 F 0.50000000000000 0.00000000000000 0.25000000000000 18.998 > 9 15 F 0.50000000000000 0.50000000000000 0.13839543246728 18.998 > 10 16 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 6 17 F 0.50000000000000 0.50000000000000 0.86160456753272 18.998 > 7 18 F 0.50000000000000 0.00000000000000 0.75000000000000 18.998 > 8 19 F 0.00000000000000 0.50000000000000 0.75000000000000 18.998 > 9 20 F 0.00000000000000 0.00000000000000 0.63839543246728 18.998 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.150572139999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.150572139999998 0.000000000000000 c 0.000000000000000 0.000000000000000 22.040989840000002 Atomic positions (fractional): *1 Cs 0.25000000000000 0.25000000000000 0.00000000000000 132.905 > 1 2 Cs 0.75000000000000 0.25000000000000 0.00000000000000 132.905 > 1 3 Cs 0.25000000000000 0.75000000000000 0.00000000000000 132.905 > 1 4 Cs 0.75000000000000 0.75000000000000 0.00000000000000 132.905 > 1 *5 Cs 0.00000000000000 0.00000000000000 0.13688847712839 132.905 > 2 6 Cs 0.50000000000000 0.00000000000000 0.13688847712839 132.905 > 2 7 Cs 0.00000000000000 0.50000000000000 0.13688847712839 132.905 > 2 8 Cs 0.50000000000000 0.50000000000000 0.13688847712839 132.905 > 2 9 Cs 0.25000000000000 0.25000000000000 0.36311152287161 132.905 > 3 10 Cs 0.75000000000000 0.25000000000000 0.36311152287161 132.905 > 3 11 Cs 0.25000000000000 0.75000000000000 0.36311152287161 132.905 > 3 12 Cs 0.75000000000000 0.75000000000000 0.36311152287161 132.905 > 3 13 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 1 14 Cs 0.50000000000000 0.00000000000000 0.50000000000000 132.905 > 1 15 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 > 1 16 Cs 0.50000000000000 0.50000000000000 0.50000000000000 132.905 > 1 17 Cs 0.25000000000000 0.25000000000000 0.63688847712839 132.905 > 2 18 Cs 0.75000000000000 0.25000000000000 0.63688847712839 132.905 > 2 19 Cs 0.25000000000000 0.75000000000000 0.63688847712839 132.905 > 2 20 Cs 0.75000000000000 0.75000000000000 0.63688847712839 132.905 > 2 21 Cs 0.00000000000000 0.00000000000000 0.86311152287161 132.905 > 3 22 Cs 0.50000000000000 0.00000000000000 0.86311152287161 132.905 > 3 23 Cs 0.00000000000000 0.50000000000000 0.86311152287161 132.905 > 3 24 Cs 0.50000000000000 0.50000000000000 0.86311152287161 132.905 > 3 *25 Li 0.00000000000000 0.00000000000000 0.27659731100261 6.941 > 4 26 Li 0.50000000000000 0.00000000000000 0.27659731100261 6.941 > 4 27 Li 0.00000000000000 0.50000000000000 0.27659731100261 6.941 > 4 28 Li 0.50000000000000 0.50000000000000 0.27659731100261 6.941 > 4 29 Li 0.25000000000000 0.25000000000000 0.22340268899739 6.941 > 5 30 Li 0.75000000000000 0.25000000000000 0.22340268899739 6.941 > 5 31 Li 0.25000000000000 0.75000000000000 0.22340268899739 6.941 > 5 32 Li 0.75000000000000 0.75000000000000 0.22340268899739 6.941 > 5 33 Li 0.25000000000000 0.25000000000000 0.77659731100261 6.941 > 4 34 Li 0.75000000000000 0.25000000000000 0.77659731100261 6.941 > 4 35 Li 0.25000000000000 0.75000000000000 0.77659731100261 6.941 > 4 36 Li 0.75000000000000 0.75000000000000 0.77659731100261 6.941 > 4 37 Li 0.00000000000000 0.00000000000000 0.72340268899739 6.941 > 5 38 Li 0.50000000000000 0.00000000000000 0.72340268899739 6.941 > 5 39 Li 0.00000000000000 0.50000000000000 0.72340268899739 6.941 > 5 40 Li 0.50000000000000 0.50000000000000 0.72340268899739 6.941 > 5 *41 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 6 42 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 6 43 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 6 44 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 6 *45 F 0.00000000000000 0.00000000000000 0.36160456753272 18.998 > 7 46 F 0.50000000000000 0.00000000000000 0.36160456753272 18.998 > 7 47 F 0.00000000000000 0.50000000000000 0.36160456753272 18.998 > 7 48 F 0.50000000000000 0.50000000000000 0.36160456753272 18.998 > 7 *49 F 0.00000000000000 0.25000000000000 0.25000000000000 18.998 > 8 50 F 0.50000000000000 0.25000000000000 0.25000000000000 18.998 > 8 51 F 0.00000000000000 0.75000000000000 0.25000000000000 18.998 > 8 52 F 0.50000000000000 0.75000000000000 0.25000000000000 18.998 > 8 53 F 0.25000000000000 0.00000000000000 0.25000000000000 18.998 > 9 54 F 0.75000000000000 0.00000000000000 0.25000000000000 18.998 > 9 55 F 0.25000000000000 0.50000000000000 0.25000000000000 18.998 > 9 56 F 0.75000000000000 0.50000000000000 0.25000000000000 18.998 > 9 57 F 0.25000000000000 0.25000000000000 0.13839543246728 18.998 > 10 58 F 0.75000000000000 0.25000000000000 0.13839543246728 18.998 > 10 59 F 0.25000000000000 0.75000000000000 0.13839543246728 18.998 > 10 60 F 0.75000000000000 0.75000000000000 0.13839543246728 18.998 > 10 61 F 0.25000000000000 0.25000000000000 0.50000000000000 18.998 > 6 62 F 0.75000000000000 0.25000000000000 0.50000000000000 18.998 > 6 63 F 0.25000000000000 0.75000000000000 0.50000000000000 18.998 > 6 64 F 0.75000000000000 0.75000000000000 0.50000000000000 18.998 > 6 65 F 0.25000000000000 0.25000000000000 0.86160456753272 18.998 > 7 66 F 0.75000000000000 0.25000000000000 0.86160456753272 18.998 > 7 67 F 0.25000000000000 0.75000000000000 0.86160456753272 18.998 > 7 68 F 0.75000000000000 0.75000000000000 0.86160456753272 18.998 > 7 69 F 0.25000000000000 0.00000000000000 0.75000000000000 18.998 > 8 70 F 0.75000000000000 0.00000000000000 0.75000000000000 18.998 > 8 71 F 0.25000000000000 0.50000000000000 0.75000000000000 18.998 > 8 72 F 0.75000000000000 0.50000000000000 0.75000000000000 18.998 > 8 73 F 0.00000000000000 0.25000000000000 0.75000000000000 18.998 > 9 74 F 0.50000000000000 0.25000000000000 0.75000000000000 18.998 > 9 75 F 0.00000000000000 0.75000000000000 0.75000000000000 18.998 > 9 76 F 0.50000000000000 0.75000000000000 0.75000000000000 18.998 > 9 77 F 0.00000000000000 0.00000000000000 0.63839543246728 18.998 > 10 78 F 0.50000000000000 0.00000000000000 0.63839543246728 18.998 > 10 79 F 0.00000000000000 0.50000000000000 0.63839543246728 18.998 > 10 80 F 0.50000000000000 0.50000000000000 0.63839543246728 18.998 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.4515520 0.0000000 0.0000000 0.0000000 2.4515520 0.0000000 0.0000000 0.0000000 2.4178357 -------------------------- Born effective charges -------------------------- 1 Cs 1.4114368 0.0000000 0.0000000 0.0000000 1.4114368 0.0000000 0.0000000 0.0000000 1.2288391 2 Cs 1.4388422 0.0000000 0.0000000 0.0000000 1.4388422 0.0000000 0.0000000 0.0000000 1.2027087 3 Cs 1.4388422 0.0000000 0.0000000 0.0000000 1.4388422 0.0000000 0.0000000 0.0000000 1.2027087 4 Li 1.0778580 0.0000000 0.0000000 0.0000000 1.0778580 0.0000000 0.0000000 0.0000000 1.1078676 5 Li 1.0778580 0.0000000 0.0000000 0.0000000 1.0778580 0.0000000 0.0000000 0.0000000 1.1078676 6 F -1.3970799 0.0000000 0.0000000 0.0000000 -1.3970799 0.0000000 0.0000000 0.0000000 -1.2474573 7 F -1.3609429 0.0000000 0.0000000 0.0000000 -1.3609429 0.0000000 0.0000000 0.0000000 -1.1057419 8 F -1.1629357 0.0000000 0.0000000 0.0000000 -1.1629357 0.0000000 0.0000000 0.0000000 -1.1955253 9 F -1.1629357 0.0000000 0.0000000 0.0000000 -1.1629357 0.0000000 0.0000000 0.0000000 -1.1955253 10 F -1.3609429 0.0000000 0.0000000 0.0000000 -1.3609429 0.0000000 0.0000000 0.0000000 -1.1057419 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 4404/4404 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 342 Number of blocks in projector: 348 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 7 --- Eigsh_solver_block: 1 / 7 --- Block_size: 147 Use standard eigh solver. --- Eigsh_solver_block: 2 / 7 --- Block_size: 108 Use standard eigh solver. --- Eigsh_solver_block: 3 / 7 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 7 --- Block_size: 19 Use standard eigh solver. --- Eigsh_solver_block: 5 / 7 --- Block_size: 2 Use standard eigh solver. --- Eigsh_solver_block: 6 / 7 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 7 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (342, 330), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (2, 2), data: True |-- (19, 19), data: True |-- (64, 64), data: True |-- (108, 102), data: True |-- (147, 141), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 80 / 80 - Time: 0.134 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.140 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 240/240 Permutation basis: 4404/4404 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 342 Number of blocks in projector: 348 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 7 --- Eigsh_solver_block: 1 / 7 --- Block_size: 147 Use standard eigh solver. --- Eigsh_solver_block: 2 / 7 --- Block_size: 108 Use standard eigh solver. --- Eigsh_solver_block: 3 / 7 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 7 --- Block_size: 19 Use standard eigh solver. --- Eigsh_solver_block: 5 / 7 --- Block_size: 2 Use standard eigh solver. --- Eigsh_solver_block: 6 / 7 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 7 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (342, 330), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (2, 2), data: True |-- (19, 19), data: True |-- (64, 64), data: True |-- (108, 102), data: True |-- (147, 141), 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 14:23:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 14:23:52]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.037643034999999 2.037643034999999 11.020494920000001 b 2.037643034999999 -2.037643034999999 11.020494920000001 c 2.037643034999999 2.037643034999999 -11.020494920000001 Atomic positions (fractional): 1 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 2 Cs 0.13688847712839 0.13688847712839 0.00000000000000 132.905 3 Cs 0.86311152287161 0.86311152287161 0.00000000000000 132.905 4 Li 0.27659731100261 0.27659731100261 0.00000000000000 6.941 5 Li 0.72340268899739 0.72340268899739 0.00000000000000 6.941 6 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 7 F 0.36160456753272 0.36160456753272 0.00000000000000 18.998 8 F 0.75000000000000 0.25000000000000 0.50000000000000 18.998 9 F 0.25000000000000 0.75000000000000 0.50000000000000 18.998 10 F 0.63839543246728 0.63839543246728 0.00000000000000 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.150572139999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.150572139999998 0.000000000000000 c 0.000000000000000 0.000000000000000 22.040989840000002 Atomic positions (fractional): 1 Cs 0.25000000000000 0.25000000000000 0.00000000000000 132.905 > 1 2 Cs 0.75000000000000 0.25000000000000 0.00000000000000 132.905 > 1 3 Cs 0.25000000000000 0.75000000000000 0.00000000000000 132.905 > 1 4 Cs 0.75000000000000 0.75000000000000 0.00000000000000 132.905 > 1 5 Cs 0.00000000000000 0.00000000000000 0.13688847712839 132.905 > 5 6 Cs 0.50000000000000 0.00000000000000 0.13688847712839 132.905 > 5 7 Cs 0.00000000000000 0.50000000000000 0.13688847712839 132.905 > 5 8 Cs 0.50000000000000 0.50000000000000 0.13688847712839 132.905 > 5 9 Cs 0.25000000000000 0.25000000000000 0.36311152287161 132.905 > 9 10 Cs 0.75000000000000 0.25000000000000 0.36311152287161 132.905 > 9 11 Cs 0.25000000000000 0.75000000000000 0.36311152287161 132.905 > 9 12 Cs 0.75000000000000 0.75000000000000 0.36311152287161 132.905 > 9 13 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 1 14 Cs 0.50000000000000 0.00000000000000 0.50000000000000 132.905 > 1 15 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 > 1 16 Cs 0.50000000000000 0.50000000000000 0.50000000000000 132.905 > 1 17 Cs 0.25000000000000 0.25000000000000 0.63688847712839 132.905 > 5 18 Cs 0.75000000000000 0.25000000000000 0.63688847712839 132.905 > 5 19 Cs 0.25000000000000 0.75000000000000 0.63688847712839 132.905 > 5 20 Cs 0.75000000000000 0.75000000000000 0.63688847712839 132.905 > 5 21 Cs 0.00000000000000 0.00000000000000 0.86311152287161 132.905 > 9 22 Cs 0.50000000000000 0.00000000000000 0.86311152287161 132.905 > 9 23 Cs 0.00000000000000 0.50000000000000 0.86311152287161 132.905 > 9 24 Cs 0.50000000000000 0.50000000000000 0.86311152287161 132.905 > 9 25 Li 0.00000000000000 0.00000000000000 0.27659731100261 6.941 > 25 26 Li 0.50000000000000 0.00000000000000 0.27659731100261 6.941 > 25 27 Li 0.00000000000000 0.50000000000000 0.27659731100261 6.941 > 25 28 Li 0.50000000000000 0.50000000000000 0.27659731100261 6.941 > 25 29 Li 0.25000000000000 0.25000000000000 0.22340268899739 6.941 > 29 30 Li 0.75000000000000 0.25000000000000 0.22340268899739 6.941 > 29 31 Li 0.25000000000000 0.75000000000000 0.22340268899739 6.941 > 29 32 Li 0.75000000000000 0.75000000000000 0.22340268899739 6.941 > 29 33 Li 0.25000000000000 0.25000000000000 0.77659731100261 6.941 > 25 34 Li 0.75000000000000 0.25000000000000 0.77659731100261 6.941 > 25 35 Li 0.25000000000000 0.75000000000000 0.77659731100261 6.941 > 25 36 Li 0.75000000000000 0.75000000000000 0.77659731100261 6.941 > 25 37 Li 0.00000000000000 0.00000000000000 0.72340268899739 6.941 > 29 38 Li 0.50000000000000 0.00000000000000 0.72340268899739 6.941 > 29 39 Li 0.00000000000000 0.50000000000000 0.72340268899739 6.941 > 29 40 Li 0.50000000000000 0.50000000000000 0.72340268899739 6.941 > 29 41 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 41 42 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 41 43 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 41 44 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 41 45 F 0.00000000000000 0.00000000000000 0.36160456753272 18.998 > 45 46 F 0.50000000000000 0.00000000000000 0.36160456753272 18.998 > 45 47 F 0.00000000000000 0.50000000000000 0.36160456753272 18.998 > 45 48 F 0.50000000000000 0.50000000000000 0.36160456753272 18.998 > 45 49 F 0.00000000000000 0.25000000000000 0.25000000000000 18.998 > 49 50 F 0.50000000000000 0.25000000000000 0.25000000000000 18.998 > 49 51 F 0.00000000000000 0.75000000000000 0.25000000000000 18.998 > 49 52 F 0.50000000000000 0.75000000000000 0.25000000000000 18.998 > 49 53 F 0.25000000000000 0.00000000000000 0.25000000000000 18.998 > 53 54 F 0.75000000000000 0.00000000000000 0.25000000000000 18.998 > 53 55 F 0.25000000000000 0.50000000000000 0.25000000000000 18.998 > 53 56 F 0.75000000000000 0.50000000000000 0.25000000000000 18.998 > 53 57 F 0.25000000000000 0.25000000000000 0.13839543246728 18.998 > 57 58 F 0.75000000000000 0.25000000000000 0.13839543246728 18.998 > 57 59 F 0.25000000000000 0.75000000000000 0.13839543246728 18.998 > 57 60 F 0.75000000000000 0.75000000000000 0.13839543246728 18.998 > 57 61 F 0.25000000000000 0.25000000000000 0.50000000000000 18.998 > 41 62 F 0.75000000000000 0.25000000000000 0.50000000000000 18.998 > 41 63 F 0.25000000000000 0.75000000000000 0.50000000000000 18.998 > 41 64 F 0.75000000000000 0.75000000000000 0.50000000000000 18.998 > 41 65 F 0.25000000000000 0.25000000000000 0.86160456753272 18.998 > 45 66 F 0.75000000000000 0.25000000000000 0.86160456753272 18.998 > 45 67 F 0.25000000000000 0.75000000000000 0.86160456753272 18.998 > 45 68 F 0.75000000000000 0.75000000000000 0.86160456753272 18.998 > 45 69 F 0.25000000000000 0.00000000000000 0.75000000000000 18.998 > 49 70 F 0.75000000000000 0.00000000000000 0.75000000000000 18.998 > 49 71 F 0.25000000000000 0.50000000000000 0.75000000000000 18.998 > 49 72 F 0.75000000000000 0.50000000000000 0.75000000000000 18.998 > 49 73 F 0.00000000000000 0.25000000000000 0.75000000000000 18.998 > 53 74 F 0.50000000000000 0.25000000000000 0.75000000000000 18.998 > 53 75 F 0.00000000000000 0.75000000000000 0.75000000000000 18.998 > 53 76 F 0.50000000000000 0.75000000000000 0.75000000000000 18.998 > 53 77 F 0.00000000000000 0.00000000000000 0.63839543246728 18.998 > 57 78 F 0.50000000000000 0.00000000000000 0.63839543246728 18.998 > 57 79 F 0.00000000000000 0.50000000000000 0.63839543246728 18.998 > 57 80 F 0.50000000000000 0.50000000000000 0.63839543246728 18.998 > 57 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.4515520 0.0000000 0.0000000 0.0000000 2.4515520 0.0000000 0.0000000 0.0000000 2.4178357 -------------------------- Born effective charges -------------------------- 1 Cs 1.4114368 0.0000000 0.0000000 0.0000000 1.4114368 0.0000000 0.0000000 0.0000000 1.2288391 2 Cs 1.4388422 0.0000000 0.0000000 0.0000000 1.4388422 0.0000000 0.0000000 0.0000000 1.2027087 3 Cs 1.4388422 0.0000000 0.0000000 0.0000000 1.4388422 0.0000000 0.0000000 0.0000000 1.2027087 4 Li 1.0778580 0.0000000 0.0000000 0.0000000 1.0778580 0.0000000 0.0000000 0.0000000 1.1078676 5 Li 1.0778580 0.0000000 0.0000000 0.0000000 1.0778580 0.0000000 0.0000000 0.0000000 1.1078676 6 F -1.3970799 0.0000000 0.0000000 0.0000000 -1.3970799 0.0000000 0.0000000 0.0000000 -1.2474573 7 F -1.3609429 0.0000000 0.0000000 0.0000000 -1.3609429 0.0000000 0.0000000 0.0000000 -1.1057419 8 F -1.1629357 0.0000000 0.0000000 0.0000000 -1.1629357 0.0000000 0.0000000 0.0000000 -1.1955253 9 F -1.1629357 0.0000000 0.0000000 0.0000000 -1.1629357 0.0000000 0.0000000 0.0000000 -1.1955253 10 F -1.3609429 0.0000000 0.0000000 0.0000000 -1.3609429 0.0000000 0.0000000 0.0000000 -1.1057419 ---------------------------------------------------------------------------- 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[ 5, 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[ 25, 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[ 41, 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[ 45, 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000008 (xzx) 0.00000008 (xzx) 0.00000008 (xxz) 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 14:23:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 14:23:58]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.037643034999999 2.037643034999999 11.020494920000001 b 2.037643034999999 -2.037643034999999 11.020494920000001 c 2.037643034999999 2.037643034999999 -11.020494920000001 Atomic positions (fractional): 1 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 2 Cs 0.13688847712839 0.13688847712839 0.00000000000000 132.905 3 Cs 0.86311152287161 0.86311152287161 0.00000000000000 132.905 4 Li 0.27659731100261 0.27659731100261 0.00000000000000 6.941 5 Li 0.72340268899739 0.72340268899739 0.00000000000000 6.941 6 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 7 F 0.36160456753272 0.36160456753272 0.00000000000000 18.998 8 F 0.75000000000000 0.25000000000000 0.50000000000000 18.998 9 F 0.25000000000000 0.75000000000000 0.50000000000000 18.998 10 F 0.63839543246728 0.63839543246728 0.00000000000000 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.150572139999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.150572139999998 0.000000000000000 c 0.000000000000000 0.000000000000000 22.040989840000002 Atomic positions (fractional): 1 Cs 0.25000000000000 0.25000000000000 0.00000000000000 132.905 > 1 2 Cs 0.75000000000000 0.25000000000000 0.00000000000000 132.905 > 1 3 Cs 0.25000000000000 0.75000000000000 0.00000000000000 132.905 > 1 4 Cs 0.75000000000000 0.75000000000000 0.00000000000000 132.905 > 1 5 Cs 0.00000000000000 0.00000000000000 0.13688847712839 132.905 > 5 6 Cs 0.50000000000000 0.00000000000000 0.13688847712839 132.905 > 5 7 Cs 0.00000000000000 0.50000000000000 0.13688847712839 132.905 > 5 8 Cs 0.50000000000000 0.50000000000000 0.13688847712839 132.905 > 5 9 Cs 0.25000000000000 0.25000000000000 0.36311152287161 132.905 > 9 10 Cs 0.75000000000000 0.25000000000000 0.36311152287161 132.905 > 9 11 Cs 0.25000000000000 0.75000000000000 0.36311152287161 132.905 > 9 12 Cs 0.75000000000000 0.75000000000000 0.36311152287161 132.905 > 9 13 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 1 14 Cs 0.50000000000000 0.00000000000000 0.50000000000000 132.905 > 1 15 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 > 1 16 Cs 0.50000000000000 0.50000000000000 0.50000000000000 132.905 > 1 17 Cs 0.25000000000000 0.25000000000000 0.63688847712839 132.905 > 5 18 Cs 0.75000000000000 0.25000000000000 0.63688847712839 132.905 > 5 19 Cs 0.25000000000000 0.75000000000000 0.63688847712839 132.905 > 5 20 Cs 0.75000000000000 0.75000000000000 0.63688847712839 132.905 > 5 21 Cs 0.00000000000000 0.00000000000000 0.86311152287161 132.905 > 9 22 Cs 0.50000000000000 0.00000000000000 0.86311152287161 132.905 > 9 23 Cs 0.00000000000000 0.50000000000000 0.86311152287161 132.905 > 9 24 Cs 0.50000000000000 0.50000000000000 0.86311152287161 132.905 > 9 25 Li 0.00000000000000 0.00000000000000 0.27659731100261 6.941 > 25 26 Li 0.50000000000000 0.00000000000000 0.27659731100261 6.941 > 25 27 Li 0.00000000000000 0.50000000000000 0.27659731100261 6.941 > 25 28 Li 0.50000000000000 0.50000000000000 0.27659731100261 6.941 > 25 29 Li 0.25000000000000 0.25000000000000 0.22340268899739 6.941 > 29 30 Li 0.75000000000000 0.25000000000000 0.22340268899739 6.941 > 29 31 Li 0.25000000000000 0.75000000000000 0.22340268899739 6.941 > 29 32 Li 0.75000000000000 0.75000000000000 0.22340268899739 6.941 > 29 33 Li 0.25000000000000 0.25000000000000 0.77659731100261 6.941 > 25 34 Li 0.75000000000000 0.25000000000000 0.77659731100261 6.941 > 25 35 Li 0.25000000000000 0.75000000000000 0.77659731100261 6.941 > 25 36 Li 0.75000000000000 0.75000000000000 0.77659731100261 6.941 > 25 37 Li 0.00000000000000 0.00000000000000 0.72340268899739 6.941 > 29 38 Li 0.50000000000000 0.00000000000000 0.72340268899739 6.941 > 29 39 Li 0.00000000000000 0.50000000000000 0.72340268899739 6.941 > 29 40 Li 0.50000000000000 0.50000000000000 0.72340268899739 6.941 > 29 41 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 41 42 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 41 43 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 41 44 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 41 45 F 0.00000000000000 0.00000000000000 0.36160456753272 18.998 > 45 46 F 0.50000000000000 0.00000000000000 0.36160456753272 18.998 > 45 47 F 0.00000000000000 0.50000000000000 0.36160456753272 18.998 > 45 48 F 0.50000000000000 0.50000000000000 0.36160456753272 18.998 > 45 49 F 0.00000000000000 0.25000000000000 0.25000000000000 18.998 > 49 50 F 0.50000000000000 0.25000000000000 0.25000000000000 18.998 > 49 51 F 0.00000000000000 0.75000000000000 0.25000000000000 18.998 > 49 52 F 0.50000000000000 0.75000000000000 0.25000000000000 18.998 > 49 53 F 0.25000000000000 0.00000000000000 0.25000000000000 18.998 > 53 54 F 0.75000000000000 0.00000000000000 0.25000000000000 18.998 > 53 55 F 0.25000000000000 0.50000000000000 0.25000000000000 18.998 > 53 56 F 0.75000000000000 0.50000000000000 0.25000000000000 18.998 > 53 57 F 0.25000000000000 0.25000000000000 0.13839543246728 18.998 > 57 58 F 0.75000000000000 0.25000000000000 0.13839543246728 18.998 > 57 59 F 0.25000000000000 0.75000000000000 0.13839543246728 18.998 > 57 60 F 0.75000000000000 0.75000000000000 0.13839543246728 18.998 > 57 61 F 0.25000000000000 0.25000000000000 0.50000000000000 18.998 > 41 62 F 0.75000000000000 0.25000000000000 0.50000000000000 18.998 > 41 63 F 0.25000000000000 0.75000000000000 0.50000000000000 18.998 > 41 64 F 0.75000000000000 0.75000000000000 0.50000000000000 18.998 > 41 65 F 0.25000000000000 0.25000000000000 0.86160456753272 18.998 > 45 66 F 0.75000000000000 0.25000000000000 0.86160456753272 18.998 > 45 67 F 0.25000000000000 0.75000000000000 0.86160456753272 18.998 > 45 68 F 0.75000000000000 0.75000000000000 0.86160456753272 18.998 > 45 69 F 0.25000000000000 0.00000000000000 0.75000000000000 18.998 > 49 70 F 0.75000000000000 0.00000000000000 0.75000000000000 18.998 > 49 71 F 0.25000000000000 0.50000000000000 0.75000000000000 18.998 > 49 72 F 0.75000000000000 0.50000000000000 0.75000000000000 18.998 > 49 73 F 0.00000000000000 0.25000000000000 0.75000000000000 18.998 > 53 74 F 0.50000000000000 0.25000000000000 0.75000000000000 18.998 > 53 75 F 0.00000000000000 0.75000000000000 0.75000000000000 18.998 > 53 76 F 0.50000000000000 0.75000000000000 0.75000000000000 18.998 > 53 77 F 0.00000000000000 0.00000000000000 0.63839543246728 18.998 > 57 78 F 0.50000000000000 0.00000000000000 0.63839543246728 18.998 > 57 79 F 0.00000000000000 0.50000000000000 0.63839543246728 18.998 > 57 80 F 0.50000000000000 0.50000000000000 0.63839543246728 18.998 > 57 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.4515520 0.0000000 0.0000000 0.0000000 2.4515520 0.0000000 0.0000000 0.0000000 2.4178357 -------------------------- Born effective charges -------------------------- 1 Cs 1.4114368 0.0000000 0.0000000 0.0000000 1.4114368 0.0000000 0.0000000 0.0000000 1.2288391 2 Cs 1.4388422 0.0000000 0.0000000 0.0000000 1.4388422 0.0000000 0.0000000 0.0000000 1.2027087 3 Cs 1.4388422 0.0000000 0.0000000 0.0000000 1.4388422 0.0000000 0.0000000 0.0000000 1.2027087 4 Li 1.0778580 0.0000000 0.0000000 0.0000000 1.0778580 0.0000000 0.0000000 0.0000000 1.1078676 5 Li 1.0778580 0.0000000 0.0000000 0.0000000 1.0778580 0.0000000 0.0000000 0.0000000 1.1078676 6 F -1.3970799 0.0000000 0.0000000 0.0000000 -1.3970799 0.0000000 0.0000000 0.0000000 -1.2474573 7 F -1.3609429 0.0000000 0.0000000 0.0000000 -1.3609429 0.0000000 0.0000000 0.0000000 -1.1057419 8 F -1.1629357 0.0000000 0.0000000 0.0000000 -1.1629357 0.0000000 0.0000000 0.0000000 -1.1955253 9 F -1.1629357 0.0000000 0.0000000 0.0000000 -1.1629357 0.0000000 0.0000000 0.0000000 -1.1955253 10 F -1.3609429 0.0000000 0.0000000 0.0000000 -1.3609429 0.0000000 0.0000000 0.0000000 -1.1057419 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000008 (xzx) 0.00000008 (xzx) 0.00000008 (xxz) 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 ... Generalized regular grid: [ 2 12 24 ] Grid generation matrix: [ 0 12 12 ] [ 12 0 12 ] [ 2 2 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.73, Number of G-points: 285, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/77) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 77 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 0.977 ( 0.000 0.000 0.000) 0.000 0.977 ( 0.000 0.000 0.000) 0.000 1.014 ( 0.000 0.000 0.000) 0.000 1.014 ( 0.000 0.000 0.000) 0.000 2.030 ( 0.000 0.000 0.000) 0.000 2.365 ( 0.000 0.000 0.000) 0.000 2.438 ( 0.000 0.000 0.000) 0.000 2.438 ( 0.000 0.000 0.000) 0.000 3.075 ( 0.000 0.000 0.000) 0.000 4.198 ( 0.000 0.000 0.000) 0.000 4.234 ( 0.000 0.000 0.000) 0.000 4.785 ( 0.000 0.000 0.000) 0.000 4.785 ( 0.000 0.000 0.000) 0.000 4.828 ( 0.000 0.000 0.000) 0.000 4.828 ( 0.000 0.000 0.000) 0.000 5.111 ( 0.000 0.000 0.000) 0.000 5.111 ( 0.000 0.000 0.000) 0.000 5.484 ( 0.000 0.000 0.000) 0.000 5.484 ( 0.000 0.000 0.000) 0.000 5.993 ( 0.000 0.000 0.000) 0.000 5.993 ( 0.000 0.000 0.000) 0.000 6.176 ( 0.000 0.000 0.000) 0.000 7.744 ( 0.000 0.000 0.000) 0.000 9.284 ( 0.000 0.000 0.000) 0.000 9.284 ( 0.000 0.000 0.000) 0.000 14.465 ( 0.000 0.000 0.000) 0.000 15.405 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/77) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( 0.000 0.000 -0.000) 0.000 1.460 ( 0.000 0.000 0.000) 0.000 1.498 ( 0.000 0.000 0.000) 0.000 1.759 ( 0.000 0.000 0.000) 0.000 1.975 ( 0.000 0.000 0.000) 0.000 1.976 ( -0.000 -0.000 0.000) 0.000 2.765 ( 0.000 0.000 0.000) 0.000 2.788 ( 0.000 0.000 0.000) 0.000 2.909 ( 0.000 0.000 0.000) 0.000 3.739 ( 0.000 0.000 0.000) 0.000 3.782 ( 0.000 0.000 0.000) 0.000 3.919 ( 0.000 0.000 0.000) 0.000 4.495 ( -0.000 -0.000 0.000) 0.000 4.496 ( 0.000 0.000 -0.000) 0.000 4.595 ( -0.000 -0.000 0.000) 0.000 4.655 ( 0.000 0.000 0.000) 0.000 5.367 ( 0.000 0.000 0.000) 0.000 5.664 ( 0.000 0.000 0.000) 0.000 5.673 ( -0.000 -0.000 -0.000) 0.000 6.221 ( 0.000 0.000 0.000) 0.000 6.236 ( -0.000 -0.000 -0.000) 0.000 7.062 ( 0.000 0.000 -0.000) 0.000 7.316 ( 0.000 0.000 0.000) 0.000 7.518 ( 0.000 0.000 0.000) 0.000 7.522 ( -0.000 -0.000 -0.000) 0.000 7.524 ( 0.000 0.000 0.000) 0.000 10.523 ( -0.000 -0.000 -0.000) 0.000 10.544 ( 0.000 0.000 0.000) 0.000 14.354 ( 0.000 0.000 0.000) 0.000 14.410 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 3 (3/77) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.419 ( 9.688 9.688 0.000) 13.700 0.421 ( 9.048 9.048 0.000) 12.796 1.126 ( 4.855 4.855 0.000) 6.866 1.127 ( 6.302 6.302 0.000) 8.913 1.173 ( 23.740 23.740 0.000) 33.573 1.323 ( 11.639 11.639 0.000) 16.460 1.461 ( 16.973 16.973 0.000) 24.003 2.041 ( 0.613 0.613 0.000) 0.867 2.213 ( -4.293 -4.293 0.000) 6.072 2.438 ( -0.159 -0.159 0.000) 0.225 3.109 ( 1.634 1.634 0.000) 2.311 3.663 ( 19.230 19.230 0.000) 27.195 3.998 ( -6.811 -6.811 0.000) 9.632 4.143 ( -4.214 -4.214 0.000) 5.960 4.844 ( 1.998 1.998 0.000) 2.826 4.966 ( 6.926 6.926 0.000) 9.795 5.040 ( -3.744 -3.744 0.000) 5.295 5.093 ( 11.823 11.823 0.000) 16.720 5.160 ( 1.363 1.363 0.000) 1.927 5.240 ( 5.276 5.276 0.000) 7.462 5.587 ( 4.551 4.551 0.000) 6.436 5.668 ( 6.607 6.607 0.000) 9.344 6.139 ( 6.507 6.507 0.000) 9.202 6.385 ( 8.861 8.861 0.000) 12.532 7.757 ( 0.426 0.426 0.000) 0.602 9.244 ( -1.792 -1.792 0.000) 2.534 9.344 ( 3.400 3.400 0.000) 4.809 10.508 ( 2.757 2.757 0.000) 3.899 14.453 ( -0.640 -0.640 0.000) 0.906 15.212 ( -8.621 -8.621 0.000) 12.191 ======================= Grid point 4 (4/77) ======================= q-point: ( 0.00 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( -6.064 -1.072 -4.009) 7.348 1.489 ( 0.551 -1.291 2.389) 2.771 1.528 ( 5.889 -3.071 0.457) 6.657 1.730 ( -5.259 0.601 0.399) 5.308 1.913 ( -4.617 -0.046 -0.257) 4.625 1.953 ( -3.750 -0.640 -0.846) 3.897 2.641 ( -7.335 -1.427 0.360) 7.482 2.680 ( -6.081 -4.405 -1.030) 7.579 2.804 ( -6.747 -3.044 0.867) 7.453 3.593 ( -7.629 -0.381 -2.633) 8.080 3.766 ( -12.075 -15.188 3.814) 19.774 3.881 ( -0.032 -9.068 0.700) 9.095 3.941 ( -6.749 -10.330 -1.958) 12.494 4.535 ( -0.864 7.099 0.162) 7.153 4.580 ( 11.908 -11.339 0.052) 16.443 4.692 ( 7.273 -11.234 -0.125) 13.383 5.316 ( -2.459 -1.114 0.126) 2.702 5.560 ( -9.572 5.539 -0.475) 11.069 5.764 ( 0.716 0.248 0.618) 0.978 6.104 ( -6.790 -1.363 -0.109) 6.927 6.187 ( -3.579 -3.474 4.368) 6.631 6.808 ( -13.590 -4.533 -9.329) 17.096 7.172 ( -16.130 3.074 1.818) 16.521 7.269 ( -9.118 -0.285 4.484) 10.165 7.576 ( 6.820 -2.044 -1.432) 7.263 8.112 ( 21.511 11.233 0.100) 24.267 10.382 ( -12.201 5.378 0.048) 13.334 10.692 ( 2.053 5.309 1.627) 5.920 14.330 ( 1.078 -2.967 0.971) 3.303 14.421 ( 4.813 -4.037 -2.150) 6.640 ======================= Grid point 5 (5/77) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( 5.109 5.109 0.000) 7.226 0.752 ( 6.546 6.546 0.000) 9.257 1.351 ( 5.561 5.561 0.000) 7.864 1.405 ( 6.604 6.604 0.000) 9.339 1.654 ( 1.500 1.500 0.000) 2.122 1.694 ( 1.948 1.948 0.000) 2.755 2.118 ( 14.373 14.373 0.000) 20.326 2.175 ( 7.575 7.575 0.000) 10.713 2.243 ( 5.359 5.359 0.000) 7.579 2.399 ( -2.086 -2.086 0.000) 2.950 3.200 ( 2.712 2.712 0.000) 3.836 3.816 ( -1.619 -1.619 0.000) 2.290 3.920 ( -6.218 -6.218 0.000) 8.794 4.562 ( 20.766 20.766 0.000) 29.367 4.810 ( -7.091 -7.091 0.000) 10.029 4.957 ( 3.356 3.356 0.000) 4.746 5.082 ( -6.961 -6.961 0.000) 9.845 5.281 ( 7.043 7.043 0.000) 9.961 5.539 ( 8.455 8.455 0.000) 11.958 5.632 ( 15.378 15.378 0.000) 21.748 5.800 ( 5.107 5.107 0.000) 7.223 5.870 ( 2.487 2.487 0.000) 3.517 6.445 ( 7.461 7.461 0.000) 10.552 6.715 ( 5.065 5.065 0.000) 7.163 7.752 ( -1.049 -1.049 0.000) 1.484 9.152 ( -2.626 -2.626 0.000) 3.714 9.616 ( 10.389 10.389 0.000) 14.693 10.674 ( 5.336 5.336 0.000) 7.547 14.404 ( -1.836 -1.836 0.000) 2.596 14.791 ( -10.958 -10.958 0.000) 15.497 ======================= Grid point 6 (6/77) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.127 ( -5.784 -0.912 -5.682) 8.160 1.393 ( -10.863 -9.449 -3.420) 14.798 1.483 ( -1.392 -2.028 4.803) 5.396 1.568 ( -1.682 -4.018 2.688) 5.119 1.761 ( -6.071 -3.428 -2.559) 7.426 1.823 ( -6.794 1.358 -1.799) 7.158 2.428 ( -6.539 -5.337 1.355) 8.549 2.494 ( -5.355 0.195 1.460) 5.554 2.618 ( -8.790 2.735 0.074) 9.206 2.782 ( -17.065 -27.223 0.974) 32.144 3.447 ( -6.283 0.416 -3.176) 7.052 3.750 ( 2.094 -8.595 0.415) 8.856 3.829 ( -2.422 -0.832 0.979) 2.742 4.547 ( 17.930 -20.705 0.103) 27.389 4.580 ( 3.472 -7.631 -0.270) 8.388 4.807 ( 3.775 12.148 -0.513) 12.731 5.295 ( -0.283 2.021 0.286) 2.061 5.451 ( -9.449 2.364 -0.849) 9.777 5.732 ( -1.714 -2.283 4.007) 4.920 5.941 ( -6.274 -0.881 -0.162) 6.337 6.016 ( -4.474 -0.532 4.000) 6.025 6.489 ( -11.039 0.567 -10.740) 15.412 6.900 ( -14.359 2.087 2.965) 14.810 6.986 ( -13.841 -3.589 2.388) 14.497 7.643 ( 5.241 -3.700 -0.860) 6.473 8.737 ( 15.702 9.504 0.165) 18.355 10.254 ( -16.398 10.851 0.017) 19.663 10.823 ( -4.856 9.815 3.337) 11.447 14.293 ( 2.492 -4.024 1.027) 4.843 14.436 ( 8.783 -8.186 -3.459) 12.495 ======================= Grid point 7 (7/77) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( 1.269 1.269 0.000) 1.795 0.974 ( 4.657 4.657 0.000) 6.586 1.546 ( -4.567 -4.567 0.000) 6.458 1.551 ( 4.014 4.014 0.000) 5.677 1.635 ( 4.404 4.404 0.000) 6.228 1.686 ( -0.612 -0.612 0.000) 0.866 2.247 ( -5.437 -5.437 0.000) 7.689 2.328 ( -0.955 -0.955 0.000) 1.351 2.489 ( 4.801 4.801 0.000) 6.790 2.596 ( 7.103 7.103 0.000) 10.045 3.330 ( 3.375 3.375 0.000) 4.773 3.671 ( -5.597 -5.597 0.000) 7.916 3.817 ( 0.754 0.754 0.000) 1.066 4.515 ( -20.796 -20.796 0.000) 29.411 4.531 ( -5.029 -5.029 0.000) 7.112 5.093 ( 2.868 2.868 0.000) 4.056 5.122 ( 6.943 6.943 0.000) 9.819 5.455 ( 0.920 0.920 0.000) 1.300 5.781 ( 2.677 2.677 0.000) 3.785 5.861 ( -2.664 -2.664 0.000) 3.767 5.937 ( 0.983 0.983 0.000) 1.390 6.372 ( 11.461 11.461 0.000) 16.208 6.691 ( 4.232 4.232 0.000) 5.985 6.814 ( 7.417 7.417 0.000) 10.489 7.642 ( -4.554 -4.554 0.000) 6.440 9.023 ( -3.850 -3.850 0.000) 5.444 10.185 ( 16.671 16.671 0.000) 23.577 10.938 ( 7.404 7.404 0.000) 10.471 14.298 ( -3.351 -3.351 0.000) 4.739 14.375 ( -8.940 -8.940 0.000) 12.644 ======================= Grid point 8 (8/77) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( -1.477 1.477 -5.662) 6.035 1.119 ( -3.212 3.212 -10.803) 11.720 1.402 ( -3.734 3.734 8.249) 9.795 1.504 ( 2.612 -2.612 3.651) 5.194 1.700 ( 2.344 -2.344 -0.746) 3.399 1.733 ( -4.694 4.694 -4.047) 7.775 2.244 ( 5.496 -5.496 0.211) 7.775 2.298 ( 0.011 -0.011 2.199) 2.199 2.462 ( -3.211 3.211 1.738) 4.862 2.587 ( -7.785 7.785 0.657) 11.029 3.382 ( -3.294 3.294 -3.447) 5.795 3.673 ( 5.630 -5.630 -0.139) 7.963 3.794 ( -1.311 1.311 1.645) 2.479 4.513 ( 20.805 -20.805 0.097) 29.422 4.533 ( 4.773 -4.773 -0.255) 6.754 5.097 ( -2.902 2.902 -0.287) 4.114 5.177 ( -6.224 6.224 -4.480) 9.877 5.453 ( -0.914 0.914 0.195) 1.308 5.603 ( -0.246 0.246 10.002) 10.008 5.927 ( -0.985 0.985 0.736) 1.575 5.951 ( -2.081 2.081 -3.294) 4.417 6.449 ( -7.256 7.256 -5.874) 11.824 6.698 ( -4.205 4.205 -0.463) 5.965 6.758 ( -9.118 9.118 4.651) 13.708 7.655 ( 4.424 -4.424 -0.854) 6.315 9.020 ( 3.877 -3.877 0.223) 5.488 10.185 ( -16.674 16.674 -0.048) 23.580 10.877 ( -9.951 9.951 4.167) 14.677 14.276 ( 3.615 -3.615 1.015) 5.213 14.443 ( 10.325 -10.325 -4.076) 15.160 ======================= Grid point 9 (9/77) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( -0.710 -0.710 0.000) 1.004 1.152 ( 4.071 4.071 0.000) 5.758 1.374 ( -3.152 -3.152 0.000) 4.458 1.668 ( -0.499 -0.499 0.000) 0.705 1.671 ( 1.830 1.830 0.000) 2.588 1.729 ( -1.243 -1.243 0.000) 1.757 1.988 ( -5.644 -5.644 0.000) 7.981 2.139 ( -7.898 -7.898 0.000) 11.169 2.448 ( -6.950 -6.950 0.000) 9.829 2.686 ( -3.101 -3.101 0.000) 4.386 3.398 ( -0.559 -0.559 0.000) 0.790 3.422 ( -31.775 -31.775 0.000) 44.937 3.478 ( -3.794 -3.794 0.000) 5.366 3.828 ( -0.433 -0.433 0.000) 0.612 4.544 ( 6.146 6.146 0.000) 8.692 5.159 ( 0.136 0.136 0.000) 0.193 5.223 ( -1.385 -1.385 0.000) 1.958 5.357 ( -5.088 -5.088 0.000) 7.196 5.690 ( -5.052 -5.052 0.000) 7.144 5.763 ( -2.791 -2.791 0.000) 3.947 5.869 ( -3.936 -3.936 0.000) 5.567 6.175 ( -10.578 -10.578 0.000) 14.960 6.799 ( 1.397 1.397 0.000) 1.975 7.380 ( -7.999 -7.999 0.000) 11.313 7.607 ( 21.117 21.117 0.000) 29.864 8.836 ( -5.105 -5.105 0.000) 7.220 10.889 ( 16.551 16.551 0.000) 23.407 11.258 ( 7.874 7.874 0.000) 11.135 14.076 ( -5.667 -5.667 0.000) 8.015 14.138 ( -4.269 -4.269 0.000) 6.037 ======================= Grid point 11 (10/77) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( 1.716 1.716 0.000) 2.427 1.277 ( 1.903 1.903 0.000) 2.691 1.345 ( 1.929 1.929 0.000) 2.729 1.445 ( -10.116 -10.116 0.000) 14.306 1.553 ( -7.603 -7.603 0.000) 10.753 1.704 ( -0.448 -0.448 0.000) 0.634 1.823 ( -3.594 -3.594 0.000) 5.083 1.907 ( -0.160 -0.160 0.000) 0.226 1.995 ( -13.367 -13.367 0.000) 18.904 2.018 ( -34.484 -34.484 0.000) 48.768 2.358 ( -11.441 -11.441 0.000) 16.180 3.345 ( -1.278 -1.278 0.000) 1.807 3.361 ( -1.954 -1.954 0.000) 2.763 3.790 ( -1.149 -1.149 0.000) 1.625 4.898 ( 8.813 8.813 0.000) 12.463 5.073 ( -4.474 -4.474 0.000) 6.328 5.077 ( -4.462 -4.462 0.000) 6.310 5.158 ( -2.648 -2.648 0.000) 3.745 5.505 ( -3.353 -3.353 0.000) 4.742 5.635 ( -2.816 -2.816 0.000) 3.982 5.678 ( -4.467 -4.467 0.000) 6.317 5.817 ( -5.773 -5.773 0.000) 8.165 6.834 ( 0.559 0.559 0.000) 0.790 7.036 ( -7.831 -7.831 0.000) 11.075 8.297 ( 11.858 11.858 0.000) 16.770 8.638 ( -4.047 -4.047 0.000) 5.723 11.451 ( 10.066 10.066 0.000) 14.235 11.543 ( 5.510 5.510 0.000) 7.792 13.908 ( -2.596 -2.596 0.000) 3.672 13.974 ( -3.354 -3.354 0.000) 4.743 ======================= Grid point 13 (11/77) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 71 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( -0.000 -0.000 0.000) 0.000 1.016 ( 0.000 0.000 0.000) 0.000 1.078 ( 0.000 0.000 0.000) 0.000 1.297 ( 0.000 0.000 0.000) 0.000 1.383 ( 0.000 0.000 0.000) 0.000 1.411 ( 0.000 0.000 0.000) 0.000 1.587 ( -0.000 -0.000 0.000) 0.000 1.713 ( 0.000 0.000 0.000) 0.000 1.816 ( 0.000 0.000 0.000) 0.000 1.904 ( 0.000 0.000 0.000) 0.000 2.022 ( 0.000 0.000 0.000) 0.000 3.318 ( 0.000 0.000 0.000) 0.000 3.320 ( 0.000 0.000 0.000) 0.000 3.761 ( 0.000 0.000 0.000) 0.000 4.961 ( 0.000 0.000 0.000) 0.000 4.969 ( 0.000 0.000 0.000) 0.000 5.101 ( 0.000 0.000 0.000) 0.000 5.107 ( 0.000 0.000 0.000) 0.000 5.444 ( 0.000 0.000 0.000) 0.000 5.568 ( 0.000 0.000 0.000) 0.000 5.575 ( 0.000 0.000 0.000) 0.000 5.708 ( -0.000 -0.000 0.000) 0.000 6.847 ( 0.000 0.000 0.000) 0.000 6.849 ( 0.000 0.000 0.000) 0.000 8.543 ( 0.000 0.000 0.000) 0.000 8.548 ( 0.000 0.000 0.000) 0.000 11.663 ( 0.000 0.000 0.000) 0.000 11.664 ( 0.000 0.000 0.000) 0.000 13.856 ( 0.000 0.000 0.000) 0.000 13.899 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 27 (12/77) ======================= q-point: ( 0.04 -0.04 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.302 ( -14.873 -0.000 0.000) 14.873 0.582 ( -26.023 -0.000 0.000) 26.023 0.729 ( -34.785 -0.000 0.000) 34.785 1.107 ( -8.491 -0.000 0.000) 8.491 1.113 ( -12.018 -0.000 0.000) 12.018 1.159 ( -12.594 -0.000 0.000) 12.594 1.218 ( -19.361 -0.000 0.000) 19.361 2.036 ( -0.504 -0.000 0.000) 0.504 2.271 ( 7.041 0.000 -0.000) 7.041 2.584 ( -13.974 -0.000 0.000) 13.974 3.093 ( -1.797 -0.000 0.000) 1.797 3.304 ( -6.511 -0.000 0.000) 6.511 4.083 ( 9.113 0.000 -0.000) 9.113 4.246 ( -1.119 -0.000 0.000) 1.119 4.813 ( -2.637 -0.000 0.000) 2.637 4.852 ( -2.548 -0.000 0.000) 2.548 4.966 ( -14.962 -0.000 0.000) 14.962 5.092 ( 1.858 0.000 -0.000) 1.858 5.128 ( -1.183 -0.000 0.000) 1.183 5.227 ( -8.954 -0.000 0.000) 8.954 5.510 ( -2.498 -0.000 0.000) 2.498 5.619 ( -11.561 -0.000 0.000) 11.561 6.042 ( -4.769 -0.000 0.000) 4.769 6.292 ( -11.105 -0.000 0.000) 11.105 7.752 ( -0.633 -0.000 0.000) 0.633 9.226 ( 5.610 0.000 -0.000) 5.610 9.344 ( -5.843 -0.000 0.000) 5.843 10.485 ( -3.201 -0.000 0.000) 3.201 14.460 ( 0.492 0.000 -0.000) 0.492 15.305 ( 9.269 0.000 -0.000) 9.269 ======================= Grid point 28 (13/77) ======================= q-point: ( 0.04 0.46 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( 6.215 0.000 4.083) 7.436 1.503 ( -0.540 -0.000 -2.455) 2.513 1.562 ( -6.555 -0.000 -0.083) 6.555 1.717 ( 4.158 0.000 -0.045) 4.159 1.914 ( 4.772 0.000 0.200) 4.776 1.958 ( 2.967 0.000 -0.175) 2.972 2.650 ( 9.630 0.000 -0.278) 9.634 2.726 ( 7.581 0.000 1.712) 7.772 2.839 ( 6.608 0.000 -0.937) 6.674 3.596 ( 7.936 0.000 2.597) 8.350 3.843 ( 1.510 -0.000 -3.778) 4.069 3.956 ( -4.305 -0.000 -0.729) 4.366 4.268 ( 13.064 0.000 -0.002) 13.064 4.367 ( 11.484 0.000 1.592) 11.594 4.674 ( -7.923 -0.000 -0.007) 7.923 4.857 ( -9.764 -0.000 0.012) 9.764 5.327 ( 3.815 0.000 -0.013) 3.815 5.476 ( 11.561 0.000 0.254) 11.563 5.753 ( -1.489 -0.000 -0.308) 1.520 6.117 ( 7.840 0.000 0.203) 7.843 6.223 ( 3.612 -0.000 -4.644) 5.884 6.867 ( 15.222 0.000 9.167) 17.769 7.086 ( 20.041 0.000 0.094) 20.041 7.312 ( 2.566 -0.000 -6.339) 6.839 7.598 ( -6.179 -0.000 1.526) 6.365 7.983 ( -22.189 -0.000 -0.022) 22.189 10.329 ( 11.896 0.000 -0.080) 11.896 10.639 ( -2.168 -0.000 -1.891) 2.877 14.361 ( -0.730 -0.000 -1.049) 1.278 14.464 ( -5.311 0.000 2.376) 5.818 ======================= Grid point 30 (14/77) ======================= q-point: ( 0.04 -0.54 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( -0.000 -0.678 -0.000) 0.678 1.424 ( 0.000 -3.244 0.000) 3.244 1.485 ( 0.000 -1.153 0.000) 1.153 1.784 ( 0.000 2.058 0.000) 2.058 1.964 ( 0.000 -1.235 0.000) 1.235 1.987 ( 0.000 0.967 0.000) 0.967 2.722 ( 0.000 -4.237 0.000) 4.237 2.738 ( 0.000 -5.045 0.000) 5.045 2.874 ( 0.000 -3.299 0.000) 3.299 3.723 ( 0.000 -1.897 0.000) 1.897 3.761 ( 0.000 -2.461 0.000) 2.461 3.900 ( 0.000 -2.025 0.000) 2.025 4.245 ( -0.000 -22.567 0.000) 22.567 4.270 ( 0.000 -21.383 0.000) 21.383 4.564 ( 0.000 -1.578 0.000) 1.578 4.609 ( 0.000 -1.464 -0.000) 1.464 5.342 ( 0.000 -2.424 0.000) 2.424 5.703 ( 0.000 1.856 0.000) 1.856 5.714 ( -0.000 2.250 0.000) 2.250 6.193 ( 0.000 -2.858 0.000) 2.858 6.204 ( 0.000 -3.162 -0.000) 3.162 6.962 ( 0.000 -9.630 -0.000) 9.630 7.300 ( 0.000 -0.905 0.000) 0.905 7.467 ( 0.000 -3.642 0.000) 3.642 7.655 ( -0.000 11.100 -0.000) 11.100 7.662 ( 0.000 11.272 0.000) 11.272 10.580 ( -0.000 5.688 -0.000) 5.688 10.598 ( 0.000 5.439 0.000) 5.439 14.318 ( 0.000 -3.416 0.000) 3.416 14.374 ( 0.000 -3.470 0.000) 3.470 ======================= Grid point 32 (15/77) ======================= q-point: ( 0.04 -0.04 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( 4.127 11.169 0.000) 11.907 0.829 ( -13.450 23.603 0.000) 27.166 1.294 ( -0.137 10.600 0.000) 10.601 1.330 ( 0.399 12.428 0.000) 12.435 1.558 ( 7.014 9.661 0.000) 11.939 1.592 ( 7.881 13.878 0.000) 15.959 1.798 ( 15.449 15.915 0.000) 22.180 2.075 ( 2.324 3.551 0.000) 4.244 2.183 ( 0.689 3.886 0.000) 3.947 2.611 ( -18.398 14.777 0.000) 23.597 3.162 ( 1.127 3.583 0.000) 3.756 3.872 ( -3.245 -4.465 -0.000) 5.520 3.901 ( 20.158 4.004 -0.000) 20.552 4.207 ( 1.086 10.217 0.000) 10.274 4.910 ( 1.807 4.858 0.000) 5.184 4.952 ( -6.376 -4.671 0.000) 7.904 5.073 ( 11.098 4.536 -0.000) 11.989 5.157 ( -0.588 -2.016 -0.000) 2.100 5.384 ( 7.008 15.087 0.000) 16.635 5.471 ( 0.411 15.970 0.000) 15.975 5.652 ( 6.507 2.869 -0.000) 7.111 5.874 ( -0.723 11.259 0.000) 11.282 6.285 ( 7.727 8.204 0.000) 11.270 6.635 ( 3.053 14.572 0.000) 14.888 7.763 ( -0.166 0.013 0.000) 0.167 9.113 ( 4.504 -9.697 -0.000) 10.692 9.516 ( 0.711 11.779 0.000) 11.801 10.592 ( 2.435 4.945 0.000) 5.512 14.434 ( -1.044 -1.142 -0.000) 1.548 14.983 ( -7.165 -12.882 -0.000) 14.740 ======================= Grid point 33 (16/77) ======================= q-point: ( 0.04 -0.54 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( -5.397 -1.592 -3.515) 6.634 1.445 ( 3.686 -3.526 0.738) 5.154 1.465 ( 0.695 -1.963 2.057) 2.927 1.704 ( -8.861 -3.928 0.775) 9.723 1.912 ( -2.684 -1.614 -1.282) 3.384 1.928 ( -6.333 -0.456 -2.070) 6.678 2.540 ( -4.271 -8.962 0.326) 9.933 2.567 ( -2.019 -6.273 2.042) 6.900 2.743 ( -3.505 -2.598 -0.173) 4.366 3.190 ( -22.185 -32.960 0.648) 39.736 3.570 ( -5.388 -2.286 -2.499) 6.364 3.713 ( 1.805 -8.552 0.667) 8.766 3.868 ( -1.085 -1.892 -0.002) 2.181 4.139 ( 21.265 -27.632 0.324) 34.868 4.550 ( -0.409 -2.360 -0.660) 2.484 4.713 ( 4.997 8.890 0.690) 10.222 5.281 ( 0.828 -2.316 0.453) 2.501 5.615 ( -5.988 -0.840 -1.077) 6.142 5.739 ( 0.607 -2.797 1.658) 3.307 6.050 ( -4.054 -4.303 0.142) 5.913 6.086 ( -2.325 -6.016 3.442) 7.310 6.632 ( -3.747 -14.023 -7.825) 16.490 7.113 ( -9.399 -4.327 5.272) 11.613 7.427 ( -24.251 11.918 -0.457) 27.025 7.511 ( 7.185 -4.433 -1.213) 8.529 8.371 ( 20.002 12.470 0.218) 23.572 10.557 ( -12.757 11.738 -0.019) 17.336 10.857 ( 1.440 10.634 1.063) 10.783 14.245 ( 1.981 -5.214 0.598) 5.610 14.311 ( 3.616 -6.391 -1.434) 7.482 ======================= Grid point 34 (17/77) ======================= q-point: ( 0.04 -0.04 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( 2.776 7.455 0.000) 7.955 0.988 ( -13.227 18.255 0.000) 22.543 1.505 ( 0.533 8.977 0.000) 8.993 1.570 ( 1.636 8.022 0.000) 8.187 1.629 ( -3.179 -3.215 -0.000) 4.521 1.699 ( -0.263 0.024 0.000) 0.264 2.318 ( 2.534 6.539 0.000) 7.012 2.358 ( 7.350 9.331 0.000) 11.878 2.416 ( 4.484 10.053 0.000) 11.008 2.510 ( -15.160 11.342 0.000) 18.933 3.278 ( 1.649 5.012 0.000) 5.276 3.812 ( -0.350 1.024 0.000) 1.082 3.813 ( -7.888 -3.948 0.000) 8.820 4.675 ( -8.529 -5.926 0.000) 10.385 4.809 ( 17.180 3.020 -0.000) 17.444 4.873 ( -13.893 -13.229 0.000) 19.184 5.122 ( 1.257 12.559 0.000) 12.622 5.359 ( 8.137 1.826 -0.000) 8.339 5.749 ( 1.440 10.730 0.000) 10.826 5.809 ( 4.966 -1.107 -0.000) 5.088 5.999 ( 16.616 18.465 0.000) 24.841 6.003 ( -4.657 6.938 0.000) 8.356 6.606 ( 5.205 9.879 0.000) 11.166 6.853 ( -5.501 8.172 0.000) 9.851 7.714 ( -2.502 -2.880 -0.000) 3.815 9.009 ( 5.056 -10.535 -0.000) 11.685 9.908 ( 9.454 16.716 0.000) 19.204 10.789 ( 6.539 5.328 -0.000) 8.435 14.362 ( -2.785 -2.239 0.000) 3.574 14.564 ( -8.996 -10.584 -0.000) 13.891 ======================= Grid point 35 (18/77) ======================= q-point: ( 0.04 -0.54 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( -9.757 -8.021 -3.491) 13.104 1.227 ( -7.980 -2.733 -9.118) 12.421 1.440 ( 2.710 -2.729 1.736) 4.220 1.504 ( -4.183 -1.662 6.829) 8.179 1.689 ( -2.697 -2.952 0.340) 4.013 1.849 ( -6.139 0.889 -3.659) 7.201 2.247 ( -4.616 -17.794 0.049) 18.383 2.292 ( -0.981 -10.700 1.517) 10.852 2.485 ( 1.179 -2.262 3.412) 4.260 2.697 ( -2.596 2.208 -0.103) 3.410 3.451 ( -3.042 -0.295 -3.026) 4.301 3.587 ( 2.922 -6.790 -0.027) 7.392 3.821 ( -1.175 -0.182 0.933) 1.511 4.038 ( 25.191 -28.026 0.136) 37.684 4.495 ( -1.250 -0.492 -0.759) 1.543 5.034 ( 5.308 9.736 -0.841) 11.120 5.310 ( 0.142 -1.108 -0.692) 1.314 5.435 ( -2.582 -2.890 -0.320) 3.889 5.643 ( -1.866 -5.942 7.310) 9.603 5.907 ( 0.773 -1.887 -1.065) 2.301 5.983 ( -0.062 -3.770 -0.925) 3.882 6.380 ( 6.395 -10.252 -3.218) 12.505 6.833 ( -7.688 -3.867 1.596) 8.753 7.188 ( -26.053 18.173 0.279) 31.766 7.542 ( 6.614 -6.140 -0.976) 9.078 8.863 ( 11.053 2.318 0.250) 11.296 10.541 ( -17.014 16.504 -0.040) 23.703 11.043 ( -5.941 11.077 1.658) 12.678 14.198 ( 3.971 -5.209 0.550) 6.573 14.267 ( 6.484 -7.694 -1.915) 10.242 ======================= Grid point 36 (19/77) ======================= q-point: ( 0.04 -0.04 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( -15.200 15.788 0.000) 21.916 1.080 ( 2.587 5.450 0.000) 6.033 1.454 ( -4.432 -4.240 0.000) 6.133 1.644 ( 1.433 -1.780 -0.000) 2.286 1.668 ( -1.091 7.363 0.000) 7.443 1.775 ( -1.863 7.170 0.000) 7.408 2.249 ( -17.756 4.693 0.000) 18.366 2.314 ( -10.262 0.772 0.000) 10.291 2.536 ( -1.665 -0.464 0.000) 1.728 2.693 ( 1.828 1.967 0.000) 2.685 3.406 ( 0.002 3.646 0.000) 3.646 3.587 ( -6.856 -2.816 0.000) 7.412 3.834 ( -0.415 0.594 0.000) 0.725 4.040 ( -27.990 -25.049 0.000) 37.562 4.486 ( -0.887 0.871 0.000) 1.243 5.022 ( 9.624 -4.849 -0.000) 10.777 5.300 ( -2.207 3.218 0.000) 3.902 5.433 ( -2.378 0.268 0.000) 2.394 5.771 ( -2.274 -4.484 -0.000) 5.028 5.861 ( -5.621 4.519 0.000) 7.213 5.976 ( -6.460 1.306 0.000) 6.591 6.332 ( -3.405 -7.492 -0.000) 8.229 6.855 ( -6.853 8.509 0.000) 10.926 7.193 ( 18.118 25.126 0.000) 30.977 7.527 ( -6.200 -6.719 -0.000) 9.142 8.867 ( 2.350 -11.039 -0.000) 11.286 10.540 ( 16.486 17.019 0.000) 23.694 11.067 ( 10.135 4.749 -0.000) 11.193 14.216 ( -7.745 -6.346 0.000) 10.013 14.230 ( -4.504 -3.234 0.000) 5.544 ======================= Grid point 38 (20/77) ======================= q-point: ( 0.04 -0.04 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( -16.650 17.723 0.000) 24.317 1.226 ( 2.806 2.706 -0.000) 3.898 1.329 ( -1.048 -1.207 -0.000) 1.598 1.621 ( 0.424 -3.283 -0.000) 3.310 1.758 ( -13.247 2.879 0.000) 13.556 1.760 ( -4.128 6.936 0.000) 8.071 1.924 ( -15.577 -2.605 0.000) 15.794 2.094 ( -13.065 6.618 0.000) 14.645 2.256 ( -11.921 -11.618 0.000) 16.647 2.558 ( -7.546 -9.188 -0.000) 11.890 2.766 ( -36.925 -31.503 0.000) 48.537 3.391 ( -3.270 0.012 0.000) 3.270 3.426 ( -4.540 -1.459 0.000) 4.769 3.818 ( -1.501 -0.498 0.000) 1.581 4.710 ( 8.960 9.400 0.000) 12.987 5.050 ( 4.059 -5.887 -0.000) 7.151 5.189 ( -1.901 -6.511 -0.000) 6.783 5.305 ( -11.839 1.287 0.000) 11.909 5.596 ( -5.115 -3.634 0.000) 6.275 5.753 ( -8.583 1.008 0.000) 8.642 5.805 ( -7.791 -2.475 0.000) 8.175 5.965 ( -9.113 -8.581 0.000) 12.517 6.887 ( -5.422 6.566 0.000) 8.516 7.206 ( -8.474 -8.791 -0.000) 12.210 8.025 ( 14.578 19.356 0.000) 24.232 8.668 ( 1.193 -11.032 -0.000) 11.097 11.183 ( 15.534 11.587 -0.000) 19.380 11.368 ( 11.074 2.537 -0.000) 11.361 13.992 ( -5.459 -2.380 0.000) 5.956 14.062 ( -5.024 -3.055 0.000) 5.880 ======================= Grid point 40 (21/77) ======================= q-point: ( 0.04 -0.04 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( -12.463 20.480 0.000) 23.974 1.239 ( -6.302 -14.015 -0.000) 15.366 1.354 ( 1.510 -1.025 -0.000) 1.825 1.380 ( -9.560 -5.167 0.000) 10.867 1.464 ( -27.934 12.162 0.000) 30.467 1.473 ( -18.170 -5.270 0.000) 18.919 1.710 ( 4.343 -4.751 -0.000) 6.437 1.744 ( -13.080 -10.826 0.000) 16.979 1.805 ( -7.660 7.809 0.000) 10.939 2.055 ( -9.197 7.616 0.000) 11.941 2.143 ( -10.692 -5.173 0.000) 11.878 3.336 ( -1.891 0.355 0.000) 1.925 3.343 ( -2.209 0.102 0.000) 2.212 3.775 ( -1.335 -0.145 0.000) 1.342 4.987 ( -1.772 0.257 0.000) 1.791 5.053 ( 4.925 6.137 0.000) 7.869 5.066 ( -6.772 -1.065 0.000) 6.855 5.080 ( -0.061 -3.953 -0.000) 3.954 5.459 ( -2.356 -1.729 0.000) 2.922 5.618 ( -5.018 0.712 0.000) 5.068 5.636 ( -5.309 0.898 0.000) 5.384 5.735 ( -3.124 -1.785 0.000) 3.598 6.900 ( -4.741 -5.197 -0.000) 7.035 6.903 ( -5.305 5.793 0.000) 7.855 8.505 ( 3.803 8.299 0.000) 9.129 8.509 ( 3.759 -8.345 -0.000) 9.152 11.578 ( 8.124 2.163 -0.000) 8.407 11.579 ( 8.071 -2.213 -0.000) 8.369 13.889 ( -3.112 0.684 0.000) 3.186 13.932 ( -3.127 -0.616 0.000) 3.187 ======================= Grid point 46 (22/77) ======================= q-point: ( 0.04 0.46 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( -0.597 -6.384 6.846) 9.380 1.497 ( -1.674 -0.093 -4.682) 4.973 1.557 ( -3.547 -9.575 -0.088) 10.211 1.651 ( -3.944 2.905 -0.264) 4.906 1.786 ( 0.331 -7.240 2.097) 7.545 1.835 ( -1.758 -7.020 0.780) 7.279 2.438 ( 2.898 -12.125 -0.679) 12.485 2.486 ( 0.909 -12.656 1.544) 12.782 2.609 ( -2.363 -11.978 -2.134) 12.394 3.374 ( -27.211 -20.470 -1.585) 34.088 3.444 ( -1.350 -7.499 2.901) 8.153 3.834 ( -1.395 -3.496 -1.454) 4.035 3.935 ( -7.047 0.890 -0.260) 7.108 4.518 ( 15.900 -1.022 0.853) 15.956 4.740 ( -7.132 5.734 0.039) 9.151 4.897 ( -11.951 10.329 -0.027) 15.796 5.246 ( 2.291 -4.344 -0.176) 4.914 5.328 ( 8.114 -12.452 0.558) 14.873 5.746 ( 0.297 -2.301 -1.204) 2.614 5.928 ( 1.127 -10.346 -0.108) 10.408 6.050 ( -2.239 -9.775 -6.252) 11.817 6.474 ( -1.397 -17.579 8.095) 19.404 6.811 ( 6.021 -16.417 2.019) 17.603 7.129 ( -6.579 -7.603 -3.734) 10.725 7.695 ( -1.536 4.435 0.736) 4.751 8.524 ( 9.552 18.553 -0.053) 20.867 10.102 ( 4.393 -14.834 -0.104) 15.472 10.665 ( 5.277 -5.009 -5.305) 9.004 14.358 ( -2.302 1.580 -1.066) 2.989 14.579 ( -5.272 10.825 4.597) 12.888 ======================= Grid point 48 (23/77) ======================= q-point: ( 0.04 0.46 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( -3.961 -9.694 5.525) 11.840 1.117 ( -5.500 -11.740 10.818) 16.885 1.367 ( -0.497 -9.108 -7.573) 11.855 1.549 ( -1.677 0.075 -5.419) 5.673 1.658 ( 2.680 -8.232 3.346) 9.281 1.760 ( -3.036 3.107 3.313) 5.463 2.275 ( 2.507 -8.264 -3.184) 9.205 2.354 ( 5.801 -7.958 -0.019) 9.848 2.402 ( 7.660 -11.778 -1.267) 14.107 2.499 ( -16.393 -10.497 -0.635) 19.477 3.332 ( 1.405 -4.555 3.605) 5.976 3.772 ( 0.458 -2.047 -2.699) 3.418 3.816 ( -7.618 3.742 0.132) 8.488 4.672 ( -8.141 5.663 0.028) 9.917 4.849 ( 16.008 -0.432 2.593) 16.222 4.872 ( -13.666 13.080 -0.061) 18.917 5.148 ( 1.960 -13.305 2.274) 13.639 5.345 ( 8.373 -1.346 -1.416) 8.598 5.639 ( -2.300 -7.674 -7.066) 10.683 5.820 ( 7.826 -6.197 0.687) 10.006 5.894 ( 5.156 -6.944 -2.362) 8.966 6.187 ( 8.199 -15.982 7.449) 19.445 6.622 ( 4.129 -10.149 1.316) 11.036 6.814 ( -6.782 -6.422 -3.081) 9.835 7.723 ( -2.342 2.713 0.667) 3.646 9.007 ( 4.981 10.533 -0.151) 11.652 9.908 ( 9.513 -16.691 0.006) 19.212 10.659 ( 10.654 -11.095 -8.734) 17.688 14.344 ( -2.928 2.431 -0.998) 3.934 14.670 ( -11.272 13.963 6.797) 19.189 ======================= Grid point 53 (24/77) ======================= q-point: ( 0.08 -0.08 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( -13.534 -0.000 0.000) 13.534 1.042 ( -19.062 -0.000 0.000) 19.062 1.325 ( -11.882 -0.000 0.000) 11.882 1.401 ( -14.669 -0.000 0.000) 14.669 1.403 ( -30.338 -0.000 0.000) 30.338 1.449 ( -13.837 -0.000 0.000) 13.837 1.603 ( -14.358 -0.000 0.000) 14.358 2.056 ( -1.976 -0.000 0.000) 1.976 2.184 ( -1.623 -0.000 0.000) 1.623 2.979 ( -23.544 -0.000 0.000) 23.544 3.151 ( -3.918 -0.000 0.000) 3.918 3.467 ( -9.405 -0.000 0.000) 9.405 3.912 ( 6.269 0.000 -0.000) 6.269 4.267 ( -0.425 -0.000 0.000) 0.425 4.886 ( -4.621 -0.000 0.000) 4.621 4.938 ( -5.788 -0.000 0.000) 5.788 5.036 ( 3.638 0.000 -0.000) 3.638 5.143 ( 0.053 0.000 -0.000) 0.053 5.312 ( -17.293 -0.000 0.000) 17.293 5.489 ( -16.348 -0.000 0.000) 16.348 5.580 ( -4.201 -0.000 0.000) 4.201 5.882 ( -12.858 -0.000 0.000) 12.858 6.185 ( -9.094 -0.000 0.000) 9.094 6.599 ( -17.589 -0.000 0.000) 17.589 7.764 ( -0.390 -0.000 0.000) 0.390 9.056 ( 10.978 0.000 -0.000) 10.978 9.517 ( -10.789 -0.000 0.000) 10.789 10.570 ( -4.704 -0.000 0.000) 4.704 14.445 ( 0.885 0.000 -0.000) 0.885 15.060 ( 13.719 0.000 -0.000) 13.719 ======================= Grid point 54 (25/77) ======================= q-point: ( 0.08 0.42 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( 6.683 0.000 7.082) 9.737 1.514 ( -0.266 -0.000 -5.126) 5.132 1.587 ( 8.685 0.000 -0.332) 8.691 1.702 ( -6.884 -0.000 2.105) 7.199 1.783 ( 7.995 0.000 0.985) 8.056 1.852 ( 7.358 0.000 -0.710) 7.392 2.397 ( 14.678 0.000 -0.678) 14.694 2.476 ( 16.287 0.000 2.953) 16.553 2.641 ( 12.851 0.000 -2.491) 13.090 3.440 ( 7.069 0.000 3.036) 7.694 3.746 ( 7.680 -0.000 -6.306) 9.937 3.942 ( 19.142 0.000 -0.009) 19.142 3.977 ( 3.523 0.000 0.700) 3.592 4.237 ( -0.222 0.000 2.635) 2.645 4.823 ( -6.612 -0.000 -0.015) 6.612 5.023 ( -6.317 -0.000 0.034) 6.317 5.219 ( 6.664 0.000 -0.011) 6.664 5.227 ( 11.741 0.000 0.212) 11.743 5.740 ( 2.466 0.000 -0.314) 2.486 5.916 ( 11.534 0.000 0.068) 11.534 6.077 ( 10.632 -0.000 -7.017) 12.738 6.521 ( 17.650 0.000 8.684) 19.671 6.712 ( 16.457 0.000 0.145) 16.458 7.202 ( 8.200 0.000 -2.209) 8.493 7.710 ( -4.170 -0.000 0.675) 4.224 8.415 ( -19.759 -0.000 -0.011) 19.759 10.059 ( 14.074 0.000 -0.142) 14.075 10.611 ( 5.283 -0.000 -6.242) 8.178 14.383 ( -1.253 -0.000 -1.061) 1.642 14.635 ( -11.703 0.000 5.078) 12.758 ======================= Grid point 58 (26/77) ======================= q-point: ( 0.08 -0.58 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( -0.000 -4.239 -0.000) 4.239 1.353 ( 0.000 -0.978 0.000) 0.978 1.460 ( 0.000 -0.974 0.000) 0.974 1.819 ( -0.000 0.641 0.000) 0.641 1.911 ( 0.000 -4.382 0.000) 4.382 2.006 ( 0.000 0.461 0.000) 0.461 2.581 ( 0.000 -10.147 0.000) 10.147 2.594 ( 0.000 -8.134 0.000) 8.134 2.775 ( 0.000 -6.439 0.000) 6.439 3.637 ( 0.000 -13.689 -0.000) 13.689 3.642 ( -0.000 -21.351 0.000) 21.351 3.678 ( -0.000 -24.268 0.000) 24.268 3.686 ( 0.000 -15.171 -0.000) 15.171 3.900 ( 0.000 -4.323 0.000) 4.323 4.576 ( 0.000 3.504 0.000) 3.504 4.638 ( 0.000 4.450 0.000) 4.450 5.271 ( 0.000 -4.317 0.000) 4.317 5.689 ( 0.000 -3.432 0.000) 3.432 5.719 ( 0.000 -1.903 0.000) 1.903 6.100 ( 0.000 -6.285 -0.000) 6.285 6.104 ( 0.000 -6.621 0.000) 6.621 6.667 ( 0.000 -18.815 -0.000) 18.815 7.265 ( 0.000 -3.123 0.000) 3.123 7.376 ( 0.000 -5.414 -0.000) 5.414 7.920 ( 0.000 13.764 0.000) 13.764 7.930 ( -0.000 13.793 0.000) 13.793 10.759 ( -0.000 11.719 -0.000) 11.719 10.771 ( 0.000 11.401 0.000) 11.401 14.223 ( 0.000 -5.701 0.000) 5.701 14.276 ( 0.000 -5.795 0.000) 5.795 ======================= Grid point 60 (27/77) ======================= q-point: ( 0.08 -0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( 1.126 10.048 0.000) 10.111 1.263 ( -11.009 17.860 0.000) 20.980 1.525 ( -2.276 11.336 0.000) 11.562 1.578 ( -3.048 9.692 0.000) 10.161 1.662 ( 0.113 0.539 0.000) 0.550 1.699 ( 0.216 1.219 0.000) 1.239 2.149 ( 10.781 17.287 0.000) 20.373 2.220 ( 5.299 10.396 0.000) 11.669 2.380 ( -0.302 12.874 0.000) 12.878 2.975 ( -27.433 19.859 0.000) 33.867 3.259 ( 0.455 5.861 0.000) 5.878 3.830 ( -1.145 0.103 0.000) 1.150 3.938 ( -0.447 0.808 0.000) 0.923 4.412 ( 18.931 7.615 -0.000) 20.406 4.851 ( -7.796 -5.225 0.000) 9.385 5.063 ( 3.761 10.216 0.000) 10.886 5.071 ( -5.383 -6.401 -0.000) 8.363 5.168 ( 8.512 4.773 -0.000) 9.759 5.681 ( 3.891 13.572 0.000) 14.119 5.712 ( 3.827 2.894 -0.000) 4.798 5.851 ( -0.398 20.464 0.000) 20.468 6.083 ( -2.874 8.710 0.000) 9.172 6.490 ( 5.950 12.141 0.000) 13.521 6.934 ( -2.226 13.785 0.000) 13.963 7.748 ( -0.971 -1.719 -0.000) 1.974 8.864 ( 7.218 -14.501 -0.000) 16.198 9.794 ( 2.568 14.891 0.000) 15.111 10.689 ( 3.063 4.095 0.000) 5.114 14.408 ( -1.604 -1.409 0.000) 2.135 14.720 ( -5.727 -12.159 -0.000) 13.440 ======================= Grid point 61 (28/77) ======================= q-point: ( 0.08 -0.58 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( -4.889 -2.186 -1.833) 5.661 1.374 ( 1.927 -3.044 -0.125) 3.605 1.422 ( -5.194 -3.486 -2.312) 6.669 1.584 ( -6.663 -5.748 1.772) 8.977 1.827 ( -7.611 -5.965 -0.754) 9.699 1.927 ( -0.579 -1.141 -1.680) 2.111 2.308 ( -5.027 -13.612 0.894) 14.538 2.415 ( 4.795 -8.368 3.635) 10.307 2.508 ( -17.004 -31.296 0.291) 35.618 2.686 ( 3.437 -4.330 -0.670) 5.568 3.491 ( 17.168 -23.299 -0.997) 28.958 3.502 ( 8.217 -14.902 -0.933) 17.043 3.546 ( 1.403 -7.348 0.200) 7.483 3.843 ( -0.623 -1.577 0.510) 1.770 4.578 ( -6.394 5.034 -1.344) 8.248 4.907 ( 7.003 9.379 0.374) 11.711 5.225 ( 4.618 -2.978 0.931) 5.573 5.527 ( -3.683 -7.573 -1.487) 8.552 5.654 ( 0.382 -5.330 3.165) 6.211 5.919 ( -1.566 -7.633 1.033) 7.861 5.963 ( 1.402 -6.344 0.573) 6.523 6.277 ( 3.490 -18.516 -3.494) 19.163 7.005 ( -8.947 -6.253 1.647) 11.040 7.388 ( 8.292 -7.332 -1.057) 11.119 7.716 ( -24.870 15.353 -0.199) 29.228 8.578 ( 16.601 7.332 0.268) 18.150 10.849 ( -12.637 16.212 -0.055) 20.555 11.108 ( -0.170 13.169 0.566) 13.182 14.124 ( 2.708 -6.335 -0.296) 6.896 14.177 ( 2.752 -6.394 -0.195) 6.964 ======================= Grid point 62 (29/77) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( 0.522 7.316 0.000) 7.334 1.346 ( -12.999 14.673 0.000) 19.603 1.545 ( -4.197 -4.439 -0.000) 6.109 1.630 ( 0.026 0.235 0.000) 0.237 1.702 ( -2.050 9.767 0.000) 9.980 1.795 ( -0.615 7.263 0.000) 7.289 2.443 ( -5.371 5.579 0.000) 7.744 2.523 ( 2.600 6.233 0.000) 6.754 2.614 ( 0.497 8.528 0.000) 8.543 2.796 ( -26.471 16.772 0.000) 31.337 3.400 ( 0.326 6.644 0.000) 6.652 3.755 ( -9.283 -1.990 0.000) 9.494 3.843 ( -0.557 1.718 0.000) 1.806 4.549 ( -20.461 -17.714 0.000) 27.064 4.578 ( -8.249 -3.839 0.000) 9.098 4.797 ( 12.222 -2.722 -0.000) 12.522 5.298 ( 1.863 1.626 -0.000) 2.473 5.441 ( 2.510 8.301 0.000) 8.673 5.786 ( 0.523 -1.127 -0.000) 1.243 5.940 ( -1.370 7.525 0.000) 7.649 6.113 ( -6.366 3.668 0.000) 7.347 6.310 ( 3.842 11.700 0.000) 12.315 6.918 ( 8.210 20.073 0.000) 21.687 7.031 ( -8.604 9.588 0.000) 12.883 7.629 ( -3.806 -5.460 -0.000) 6.656 8.739 ( 9.586 -15.678 -0.000) 18.377 10.255 ( 10.790 16.402 0.000) 19.633 10.871 ( 8.383 2.327 -0.000) 8.700 14.316 ( -3.814 -2.140 0.000) 4.373 14.377 ( -7.537 -7.457 0.000) 10.602 ======================= Grid point 63 (30/77) ======================= q-point: ( 0.08 -0.58 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 0.501 -0.501 -6.368) 6.407 1.255 ( -3.537 3.537 -7.636) 9.129 1.380 ( 2.726 -2.726 -0.715) 3.922 1.495 ( -0.661 0.661 9.013) 9.061 1.657 ( 0.183 -0.183 1.659) 1.679 1.857 ( 0.587 -0.587 -5.231) 5.297 1.979 ( 5.170 -5.170 0.839) 7.359 2.104 ( 9.102 -9.102 2.187) 13.056 2.400 ( 6.297 -6.297 3.431) 9.544 2.694 ( 3.034 -3.034 -0.433) 4.312 3.421 ( 31.708 -31.708 0.102) 44.843 3.432 ( 1.277 -1.277 -2.262) 2.895 3.479 ( 3.895 -3.895 -0.036) 5.509 3.819 ( 0.184 -0.184 0.670) 0.719 4.561 ( -6.452 6.452 -1.332) 9.222 5.166 ( -0.227 0.227 -0.449) 0.552 5.252 ( 2.036 -2.036 -2.509) 3.819 5.353 ( 5.175 -5.175 0.296) 7.324 5.545 ( 2.201 -2.201 8.095) 8.673 5.860 ( 3.861 -3.861 0.626) 5.496 5.871 ( 4.898 -4.898 -5.250) 8.692 6.153 ( 10.941 -10.941 1.896) 15.588 6.803 ( -1.327 1.327 -0.315) 1.904 7.395 ( 8.016 -8.016 -1.004) 11.381 7.606 ( -21.289 21.289 0.024) 30.108 8.832 ( 5.100 -5.100 0.266) 7.218 10.889 ( -16.547 16.547 -0.044) 23.401 11.248 ( -8.335 8.335 0.698) 11.807 14.085 ( 5.332 -5.332 -0.771) 7.580 14.139 ( 4.985 -4.985 0.121) 7.051 ======================= Grid point 64 (31/77) ======================= q-point: ( 0.08 -0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( 0.677 4.908 0.000) 4.955 1.362 ( -11.699 12.399 0.000) 17.047 1.378 ( -3.345 -3.136 0.000) 4.585 1.627 ( -2.665 1.819 0.000) 3.227 1.840 ( -3.236 8.832 0.000) 9.406 1.874 ( -2.017 0.363 0.000) 2.050 2.323 ( -13.514 4.949 0.000) 14.392 2.469 ( -8.635 -5.825 0.000) 10.416 2.511 ( -30.390 16.784 0.000) 34.717 2.673 ( -4.813 -3.471 0.000) 5.934 3.467 ( -6.923 -0.754 0.000) 6.964 3.498 ( -30.689 -23.788 0.000) 38.829 3.549 ( -7.420 -1.085 0.000) 7.499 3.850 ( -1.830 0.210 0.000) 1.842 4.563 ( 4.658 6.252 0.000) 7.797 4.909 ( 8.866 -6.219 -0.000) 10.829 5.238 ( -2.630 -4.992 -0.000) 5.642 5.510 ( -7.520 4.022 0.000) 8.528 5.695 ( -4.249 -2.843 0.000) 5.113 5.933 ( -7.649 1.741 0.000) 7.845 5.982 ( -8.980 -0.635 0.000) 9.002 6.217 ( -15.224 -2.459 0.000) 15.421 7.032 ( -7.998 8.953 0.000) 12.005 7.370 ( -7.154 -8.554 -0.000) 11.152 7.713 ( 15.449 24.754 0.000) 29.180 8.582 ( 7.338 -16.591 -0.000) 18.142 10.849 ( 16.204 12.605 -0.000) 20.529 11.116 ( 12.888 -0.293 -0.000) 12.891 14.122 ( -6.976 -2.758 0.000) 7.501 14.172 ( -5.539 -2.266 0.000) 5.985 ======================= Grid point 66 (32/77) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( 0.204 -0.902 -0.000) 0.924 1.325 ( 0.565 0.736 0.000) 0.928 1.400 ( -9.032 12.202 0.000) 15.182 1.552 ( -8.537 -2.594 0.000) 8.923 1.684 ( -4.318 -4.344 -0.000) 6.125 1.875 ( -8.823 -5.654 0.000) 10.479 2.032 ( -14.974 -1.188 0.000) 15.021 2.160 ( -31.532 21.191 0.000) 37.991 2.203 ( -34.409 -21.018 0.000) 40.320 2.258 ( -14.234 1.100 0.000) 14.277 2.389 ( -12.348 1.638 0.000) 12.456 3.400 ( -4.374 0.760 0.000) 4.440 3.413 ( -4.723 0.061 0.000) 4.723 3.810 ( -1.876 -0.242 0.000) 1.891 4.906 ( 8.875 9.309 0.000) 12.862 4.935 ( 7.413 -6.908 -0.000) 10.133 5.078 ( -3.887 -1.754 0.000) 4.264 5.327 ( -13.668 0.621 0.000) 13.682 5.543 ( -5.236 -2.111 0.000) 5.645 5.761 ( -7.980 -0.606 0.000) 8.003 5.778 ( -8.340 0.374 0.000) 8.348 5.877 ( -12.326 0.600 0.000) 12.341 7.029 ( -7.479 -8.266 -0.000) 11.147 7.047 ( -8.249 8.763 0.000) 12.035 8.386 ( 7.807 15.740 0.000) 17.570 8.392 ( 7.730 -15.811 -0.000) 17.599 11.347 ( 13.816 4.360 -0.000) 14.487 11.350 ( 13.724 -4.490 -0.000) 14.440 13.978 ( -5.378 0.853 0.000) 5.445 14.021 ( -5.432 -0.694 0.000) 5.477 ======================= Grid point 69 (33/77) ======================= q-point: ( 0.08 0.92 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( -0.374 0.374 0.000) 0.529 1.331 ( -1.390 1.390 0.000) 1.965 1.340 ( 0.433 -0.433 -0.000) 0.613 1.463 ( -11.066 11.066 0.000) 15.650 1.580 ( -0.012 0.012 0.000) 0.017 1.599 ( -7.800 7.800 0.000) 11.032 1.639 ( 0.130 -0.130 -0.000) 0.183 1.991 ( -15.512 15.512 0.000) 21.937 1.999 ( -10.028 10.028 0.000) 14.182 2.029 ( -18.732 18.732 0.000) 26.491 2.345 ( -12.891 12.891 0.000) 18.231 3.359 ( -2.000 2.000 0.000) 2.828 3.364 ( -2.036 2.036 0.000) 2.880 3.784 ( -0.908 0.908 0.000) 1.284 4.937 ( 8.050 -8.050 -0.000) 11.385 5.082 ( -5.407 5.407 0.000) 7.647 5.099 ( -5.711 5.711 0.000) 8.077 5.139 ( -1.468 1.468 0.000) 2.076 5.428 ( 0.285 -0.285 -0.000) 0.404 5.667 ( -4.297 4.297 0.000) 6.077 5.710 ( -5.578 5.578 0.000) 7.889 5.760 ( -4.451 4.451 0.000) 6.295 6.839 ( 0.474 -0.474 -0.000) 0.671 7.053 ( -8.394 8.394 0.000) 11.871 8.301 ( 11.881 -11.881 -0.000) 16.802 8.632 ( -3.986 3.986 0.000) 5.637 11.452 ( 10.058 -10.058 -0.000) 14.224 11.540 ( 5.653 -5.653 -0.000) 7.994 13.932 ( -3.399 3.399 0.000) 4.807 13.953 ( -2.714 2.714 0.000) 3.838 ======================= Grid point 75 (34/77) ======================= q-point: ( 0.08 0.42 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( 0.003 -6.984 10.363) 12.497 1.293 ( -7.059 -15.655 2.221) 17.316 1.432 ( -5.591 -9.523 -5.164) 12.191 1.573 ( -0.915 -5.597 -3.963) 6.919 1.626 ( 0.097 -9.818 1.652) 9.956 1.811 ( -1.663 2.784 5.411) 6.308 2.149 ( 9.269 -16.757 -0.226) 19.151 2.202 ( 5.637 -12.771 -0.774) 13.981 2.330 ( 0.834 -14.675 -3.875) 15.201 2.958 ( -26.482 -19.472 -1.186) 32.891 3.322 ( -0.248 -4.417 4.341) 6.198 3.755 ( 2.254 -4.318 -4.683) 6.757 3.947 ( -2.722 0.797 0.302) 2.853 4.465 ( 18.161 -4.896 3.471) 19.127 4.850 ( -7.744 5.139 -0.063) 9.294 5.068 ( -3.031 2.456 0.107) 3.903 5.074 ( 2.159 -6.642 0.554) 7.006 5.161 ( 7.795 -4.640 -0.507) 9.086 5.668 ( 0.143 -6.356 -3.287) 7.157 5.687 ( 3.253 -13.014 0.308) 13.418 5.808 ( 2.037 -12.018 -1.964) 12.346 6.137 ( -1.163 -14.773 3.130) 15.146 6.513 ( 6.624 -12.683 1.623) 14.400 6.928 ( -3.952 -12.358 -0.516) 12.985 7.755 ( -0.850 1.527 0.486) 1.814 8.863 ( 7.162 14.496 -0.048) 16.169 9.793 ( 2.620 -14.868 -0.083) 15.097 10.472 ( 6.880 -14.386 -14.338) 21.444 14.392 ( -1.685 1.603 -0.923) 2.503 14.873 ( -7.755 18.135 9.761) 22.006 ======================= Grid point 77 (35/77) ======================= q-point: ( 0.08 0.42 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( 4.984 -4.984 5.587) 8.994 0.975 ( 4.006 -4.006 15.780) 16.766 1.199 ( 6.006 -6.006 -8.186) 11.796 1.504 ( 6.278 -6.278 3.738) 9.633 1.541 ( 1.606 -1.606 -6.809) 7.178 1.804 ( 0.501 -0.501 6.005) 6.047 2.089 ( 12.896 -12.896 -2.101) 18.359 2.140 ( 7.275 -7.275 -4.192) 11.110 2.202 ( 8.980 -8.980 -1.556) 12.795 2.397 ( -2.101 2.101 -0.128) 2.974 3.272 ( 1.183 -1.183 4.939) 5.215 3.733 ( 1.679 -1.679 -5.489) 5.981 3.923 ( -6.219 6.219 0.192) 8.796 4.650 ( 18.094 -18.094 6.195) 26.328 4.811 ( -6.461 6.461 -0.014) 9.138 4.960 ( 3.353 -3.353 0.237) 4.747 5.081 ( -6.968 6.968 -0.061) 9.855 5.278 ( 7.044 -7.044 -0.200) 9.964 5.477 ( 5.646 -5.646 -5.332) 9.601 5.606 ( 12.455 -12.455 -0.406) 17.618 5.791 ( 5.042 -5.042 -0.640) 7.159 5.939 ( 7.400 -7.400 4.210) 11.280 6.452 ( 7.500 -7.500 0.439) 10.615 6.701 ( 4.591 -4.591 -1.111) 6.587 7.758 ( -0.860 0.860 0.445) 1.295 9.150 ( -2.649 2.649 -0.150) 3.749 9.616 ( 10.399 -10.399 0.030) 14.707 10.376 ( 16.100 -16.100 -19.231) 29.803 14.389 ( -1.982 1.982 -0.862) 2.932 14.994 ( -17.098 17.098 12.667) 27.297 ======================= Grid point 80 (36/77) ======================= q-point: ( 0.12 -0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( -11.105 -0.000 0.000) 11.105 1.371 ( -13.302 -0.000 0.000) 13.302 1.566 ( -11.218 -0.000 0.000) 11.218 1.644 ( -3.933 -0.000 0.000) 3.933 1.672 ( -11.411 -0.000 0.000) 11.411 1.679 ( 1.554 0.000 -0.000) 1.554 1.998 ( -24.815 -0.000 0.000) 24.815 2.164 ( -9.565 -0.000 0.000) 9.565 2.386 ( -14.790 -0.000 0.000) 14.790 3.255 ( -6.188 -0.000 0.000) 6.188 3.487 ( -24.697 -0.000 0.000) 24.697 3.689 ( -12.181 -0.000 0.000) 12.181 3.844 ( 0.656 0.000 -0.000) 0.656 4.250 ( 2.152 0.000 -0.000) 2.152 4.944 ( 5.237 0.000 -0.000) 5.237 5.014 ( -8.191 -0.000 0.000) 8.191 5.075 ( -7.234 -0.000 0.000) 7.234 5.115 ( 2.837 0.000 -0.000) 2.837 5.642 ( -14.829 -0.000 0.000) 14.829 5.671 ( -4.353 -0.000 0.000) 4.353 5.878 ( -20.992 -0.000 0.000) 20.992 6.113 ( -9.386 -0.000 0.000) 9.386 6.410 ( -12.871 -0.000 0.000) 12.871 6.954 ( -16.060 -0.000 0.000) 16.060 7.757 ( 1.314 0.000 -0.000) 1.314 8.781 ( 15.824 0.000 -0.000) 15.824 9.772 ( -13.766 -0.000 0.000) 13.766 10.660 ( -3.614 -0.000 0.000) 3.614 14.425 ( 1.099 0.000 -0.000) 1.099 14.781 ( 12.828 0.000 -0.000) 12.828 ======================= Grid point 81 (37/77) ======================= q-point: ( 0.12 0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( 7.329 0.000 11.302) 13.471 1.362 ( 13.286 0.000 -0.604) 13.300 1.495 ( 2.947 -0.000 -7.291) 7.864 1.585 ( 11.552 0.000 1.517) 11.652 1.660 ( 11.157 0.000 -1.043) 11.205 1.822 ( -3.157 0.000 6.139) 6.903 2.025 ( 23.147 0.000 2.118) 23.244 2.138 ( 13.015 0.000 -1.353) 13.085 2.325 ( 17.111 0.000 -4.907) 17.800 3.316 ( 5.003 0.000 4.368) 6.642 3.487 ( 24.702 0.000 -0.016) 24.702 3.548 ( 10.408 -0.000 -7.805) 13.010 3.914 ( 0.820 0.000 2.580) 2.707 4.286 ( -2.620 0.000 2.558) 3.662 4.944 ( -5.198 -0.000 -0.039) 5.198 5.018 ( 8.166 0.000 0.241) 8.170 5.075 ( 7.240 0.000 -0.053) 7.240 5.115 ( -2.785 -0.000 -0.030) 2.786 5.652 ( 14.288 0.000 0.707) 14.306 5.667 ( 4.346 0.000 -0.307) 4.357 5.800 ( 15.711 0.000 -4.661) 16.388 6.172 ( 15.991 0.000 3.375) 16.344 6.413 ( 12.849 0.000 0.184) 12.850 6.969 ( 14.802 0.000 0.957) 14.832 7.763 ( -1.114 -0.000 0.410) 1.187 8.781 ( -15.823 -0.000 -0.009) 15.823 9.770 ( 13.745 0.000 -0.121) 13.745 10.399 ( 16.394 -0.000 -17.105) 23.692 14.409 ( -1.300 -0.000 -0.889) 1.575 14.957 ( -20.192 0.000 11.140) 23.061 ======================= Grid point 87 (38/77) ======================= q-point: ( 0.12 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( 0.000 -2.726 -0.000) 2.726 1.332 ( 0.000 -1.045 0.000) 1.045 1.458 ( 0.000 0.989 0.000) 0.989 1.770 ( -0.000 -9.617 0.000) 9.617 1.780 ( 0.000 -4.986 -0.000) 4.986 1.987 ( 0.000 -2.832 0.000) 2.832 2.337 ( 0.000 -13.181 0.000) 13.181 2.409 ( 0.000 -9.343 -0.000) 9.343 2.610 ( 0.000 -9.686 -0.000) 9.686 2.950 ( 0.000 -36.741 0.000) 36.741 2.955 ( -0.000 -36.540 0.000) 36.540 3.523 ( -0.000 -6.390 -0.000) 6.390 3.525 ( 0.000 -7.029 0.000) 7.029 3.850 ( 0.000 -1.958 0.000) 1.958 4.704 ( -0.000 8.391 -0.000) 8.391 4.778 ( 0.000 8.558 0.000) 8.558 5.173 ( 0.000 -5.069 0.000) 5.069 5.564 ( 0.000 -8.848 0.000) 8.848 5.647 ( 0.000 -4.740 0.000) 4.740 5.942 ( 0.000 -8.849 -0.000) 8.849 5.946 ( -0.000 -8.345 0.000) 8.345 6.240 ( 0.000 -21.214 0.000) 21.214 7.163 ( -0.000 -6.590 0.000) 6.590 7.237 ( 0.000 -8.158 -0.000) 8.158 8.186 ( 0.000 11.668 0.000) 11.668 8.194 ( -0.000 11.575 0.000) 11.575 11.042 ( -0.000 15.214 -0.000) 15.214 11.048 ( 0.000 14.980 0.000) 14.980 14.097 ( 0.000 -6.331 0.000) 6.331 14.148 ( 0.000 -6.432 0.000) 6.432 ======================= Grid point 89 (39/77) ======================= q-point: ( 0.12 -0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( -0.254 8.661 0.000) 8.664 1.535 ( -5.436 6.626 0.000) 8.571 1.614 ( -2.320 -3.687 -0.000) 4.356 1.628 ( 0.578 1.517 0.000) 1.623 1.746 ( -2.035 9.357 0.000) 9.576 1.827 ( -2.498 7.735 0.000) 8.129 2.453 ( 3.434 11.252 0.000) 11.764 2.465 ( 2.076 13.029 0.000) 13.194 2.634 ( -2.839 11.084 0.000) 11.441 3.397 ( -0.016 7.516 0.000) 7.516 3.402 ( -30.288 21.530 0.000) 37.160 3.856 ( -0.597 1.969 0.000) 2.058 3.938 ( -7.528 -0.941 0.000) 7.587 4.507 ( 16.880 2.342 -0.000) 17.042 4.739 ( -7.324 -5.791 0.000) 9.337 4.897 ( -11.917 -10.415 0.000) 15.827 5.248 ( 2.423 4.594 0.000) 5.194 5.320 ( 7.823 12.210 0.000) 14.501 5.762 ( 1.403 1.740 0.000) 2.236 5.929 ( 1.267 10.511 0.000) 10.587 6.219 ( -3.709 4.487 0.000) 5.822 6.280 ( -1.593 20.779 0.000) 20.840 6.789 ( 5.726 17.088 0.000) 18.022 7.177 ( -5.133 9.823 0.000) 11.083 7.684 ( -1.637 -4.743 -0.000) 5.017 8.525 ( 9.613 -18.538 -0.000) 20.882 10.103 ( 4.342 14.838 0.000) 15.460 10.743 ( 4.041 0.854 -0.000) 4.130 14.379 ( -2.220 -1.293 0.000) 2.569 14.506 ( -4.683 -8.534 -0.000) 9.734 ======================= Grid point 90 (40/77) ======================= q-point: ( 0.12 -0.62 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( -12.604 -11.054 -3.457) 17.118 1.335 ( 1.432 -1.225 -0.514) 1.953 1.343 ( -5.010 -0.530 -8.443) 9.832 1.532 ( -1.994 -1.753 7.560) 8.012 1.681 ( -3.308 -7.106 0.504) 7.854 1.854 ( 6.703 -6.586 1.245) 9.480 1.903 ( -4.211 -21.562 -1.191) 22.001 2.076 ( -7.932 -11.017 0.602) 13.589 2.230 ( 9.937 -9.969 2.246) 14.254 2.564 ( 9.588 -8.269 -0.391) 12.668 2.765 ( 31.361 -36.890 0.051) 48.418 3.410 ( 0.722 -3.714 -1.228) 3.978 3.425 ( 1.574 -4.491 0.065) 4.759 3.814 ( 0.237 -1.365 0.340) 1.426 4.730 ( -9.299 8.971 -1.613) 13.021 5.062 ( 6.281 4.658 -0.942) 7.876 5.171 ( 7.030 -1.820 1.523) 7.419 5.316 ( -0.934 -12.223 -0.950) 12.295 5.538 ( -0.324 -5.389 3.825) 6.616 5.773 ( 2.153 -6.314 -0.722) 6.710 5.811 ( 2.664 -8.345 -1.043) 8.822 5.960 ( 7.277 -11.161 0.628) 13.339 6.883 ( -6.099 -4.795 0.164) 7.760 7.221 ( 8.870 -8.697 -0.883) 12.453 8.027 ( -19.430 14.570 -0.138) 24.287 8.665 ( 11.013 1.220 0.248) 11.083 11.183 ( -11.600 15.521 -0.047) 19.377 11.365 ( -2.726 11.226 0.264) 11.555 14.001 ( 2.676 -5.391 -0.807) 6.073 14.057 ( 2.970 -5.224 0.559) 6.035 ======================= Grid point 91 (41/77) ======================= q-point: ( 0.12 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( -0.972 6.715 0.000) 6.785 1.455 ( -3.926 -4.247 -0.000) 5.783 1.490 ( -2.677 0.036 0.000) 2.678 1.725 ( -3.889 8.272 0.000) 9.141 1.887 ( -1.485 7.841 0.000) 7.980 1.898 ( -1.420 2.163 0.000) 2.587 2.544 ( -8.330 4.039 0.000) 9.258 2.601 ( -4.242 1.388 0.000) 4.464 2.737 ( -3.745 3.483 0.000) 5.115 3.199 ( -33.347 22.069 0.000) 39.988 3.534 ( -2.064 6.041 0.000) 6.384 3.722 ( -9.073 -1.502 0.000) 9.197 3.868 ( -1.801 0.101 0.000) 1.804 4.145 ( -27.333 -20.801 0.000) 34.348 4.545 ( -3.017 0.338 0.000) 3.036 4.719 ( 9.204 -4.673 -0.000) 10.322 5.287 ( -2.024 -1.105 0.000) 2.306 5.601 ( -1.174 6.153 0.000) 6.264 5.761 ( -2.002 -1.413 0.000) 2.450 6.051 ( -4.000 3.447 0.000) 5.281 6.151 ( -7.184 0.096 0.000) 7.184 6.512 ( -11.653 8.540 0.000) 14.448 7.186 ( -6.540 8.602 0.000) 10.805 7.422 ( 12.088 24.731 0.000) 27.527 7.488 ( -4.282 -8.401 -0.000) 9.429 8.374 ( 12.536 -19.953 -0.000) 23.564 10.556 ( 11.691 12.694 0.000) 17.258 10.873 ( 10.229 -2.401 -0.000) 10.507 14.264 ( -6.521 -3.567 0.000) 7.433 14.280 ( -4.817 -1.263 0.000) 4.980 ======================= Grid point 93 (42/77) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( -2.139 2.025 0.000) 2.946 1.333 ( -1.242 -0.305 0.000) 1.279 1.452 ( 0.039 -0.982 -0.000) 0.983 1.769 ( -9.416 0.806 0.000) 9.450 1.797 ( -4.639 1.631 0.000) 4.918 1.976 ( -2.508 1.790 0.000) 3.081 2.339 ( -14.169 -4.428 0.000) 14.845 2.409 ( -8.724 -1.408 0.000) 8.837 2.609 ( -9.623 1.612 0.000) 9.757 2.950 ( -36.545 -25.226 0.000) 44.406 2.955 ( -36.724 24.965 0.000) 44.406 3.512 ( -6.393 1.628 0.000) 6.597 3.535 ( -7.030 -0.432 0.000) 7.043 3.849 ( -1.996 -0.341 0.000) 2.025 4.721 ( 8.452 8.647 0.000) 12.092 4.762 ( 8.494 -8.011 -0.000) 11.676 5.174 ( -5.038 -0.683 0.000) 5.084 5.564 ( -8.828 1.341 0.000) 8.929 5.649 ( -4.716 -2.050 0.000) 5.142 5.929 ( -8.322 -1.371 0.000) 8.435 5.960 ( -8.929 -1.072 0.000) 8.993 6.236 ( -21.115 3.368 0.000) 21.382 7.182 ( -6.807 -9.636 -0.000) 11.798 7.219 ( -8.029 9.198 0.000) 12.209 8.186 ( 11.661 21.235 0.000) 24.226 8.194 ( 11.582 -21.264 -0.000) 24.213 11.043 ( 15.154 6.205 -0.000) 16.375 11.048 ( 15.041 -6.502 -0.000) 16.386 14.100 ( -6.328 0.405 0.000) 6.340 14.145 ( -6.435 -0.101 0.000) 6.436 ======================= Grid point 96 (43/77) ======================= q-point: (-0.88 -0.13 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( -7.011 -8.565 -0.000) 11.068 1.344 ( -0.906 0.691 0.000) 1.139 1.408 ( -3.855 -4.250 -0.000) 5.738 1.500 ( 0.204 -3.586 -0.000) 3.592 1.637 ( -9.030 -6.832 0.000) 11.324 1.820 ( -10.766 12.401 0.000) 16.422 1.930 ( -22.176 -6.480 0.000) 23.103 2.074 ( -7.381 -8.309 -0.000) 11.114 2.190 ( -8.573 9.167 0.000) 12.551 2.569 ( -8.752 9.843 0.000) 13.171 2.764 ( -36.855 31.222 0.000) 48.303 3.424 ( -4.456 1.751 0.000) 4.788 3.427 ( -4.126 1.343 0.000) 4.339 3.808 ( -1.315 0.025 0.000) 1.315 4.757 ( 8.928 -9.457 -0.000) 13.006 5.079 ( 6.895 7.398 0.000) 10.113 5.142 ( -3.151 7.104 0.000) 7.771 5.334 ( -13.035 0.167 0.000) 13.036 5.482 ( -4.956 -4.070 0.000) 6.413 5.776 ( -5.899 2.666 0.000) 6.474 5.836 ( -6.325 5.051 0.000) 8.094 5.946 ( -14.264 5.450 0.000) 15.269 6.882 ( -4.333 -5.794 -0.000) 7.235 7.232 ( -8.816 9.068 0.000) 12.647 8.029 ( 14.559 -19.501 -0.000) 24.336 8.661 ( 1.248 10.993 0.000) 11.064 11.184 ( 15.507 -11.613 -0.000) 19.374 11.361 ( 11.378 -2.912 -0.000) 11.745 14.021 ( -5.050 3.155 0.000) 5.955 14.041 ( -5.697 2.700 0.000) 6.304 ======================= Grid point 105 (44/77) ======================= q-point: ( 0.12 0.38 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( -4.305 -13.818 8.172) 16.621 0.950 ( -3.683 -13.774 13.217) 19.442 1.160 ( -3.112 -13.876 -6.954) 15.830 1.416 ( 2.286 -9.963 2.861) 10.615 1.462 ( 6.035 -8.274 -5.164) 11.469 1.703 ( 9.405 -16.450 6.005) 19.878 1.800 ( 12.139 -14.975 0.312) 19.279 2.029 ( 6.156 -9.561 -4.679) 12.296 2.106 ( -0.922 0.426 -4.650) 4.759 2.603 ( -17.650 -14.331 -0.622) 22.744 3.272 ( -0.286 -0.745 7.698) 7.739 3.647 ( 10.271 -6.488 -9.977) 15.720 4.002 ( 1.282 5.375 1.718) 5.787 4.322 ( 6.378 -7.810 7.275) 12.434 4.915 ( 1.777 -4.919 0.338) 5.241 4.950 ( -6.311 4.518 -0.185) 7.764 5.068 ( 10.804 -4.298 -0.353) 11.633 5.156 ( -0.514 1.973 -0.007) 2.039 5.397 ( 6.738 -14.809 0.874) 16.293 5.445 ( -1.211 -12.857 -1.989) 13.066 5.658 ( 6.526 -4.103 0.374) 7.718 5.871 ( 0.540 -11.324 0.284) 11.340 6.295 ( 7.805 -8.755 0.649) 11.747 6.625 ( 2.810 -16.724 -1.045) 16.990 7.766 ( -0.020 -0.238 0.263) 0.355 9.112 ( 4.435 9.684 -0.061) 10.651 9.515 ( 0.771 -11.745 -0.043) 11.771 10.041 ( 14.895 -29.047 -33.404) 46.706 14.422 ( -1.140 1.307 -0.735) 1.884 15.327 ( -13.921 26.328 19.806) 35.766 ======================= Grid point 108 (45/77) ======================= q-point: ( 0.17 -0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( -9.118 -0.000 0.000) 9.118 1.592 ( -8.395 -0.000 0.000) 8.395 1.613 ( 3.730 0.000 -0.000) 3.730 1.637 ( 3.134 0.000 -0.000) 3.134 1.770 ( -8.592 -0.000 0.000) 8.592 1.861 ( -7.015 -0.000 0.000) 7.015 2.413 ( -13.154 -0.000 0.000) 13.154 2.436 ( -17.572 -0.000 0.000) 17.572 2.669 ( -11.737 -0.000 0.000) 11.737 3.398 ( -7.654 -0.000 0.000) 7.654 3.863 ( -1.896 -0.000 0.000) 1.896 3.941 ( -10.419 -0.000 0.000) 10.419 3.942 ( -19.137 -0.000 0.000) 19.137 4.197 ( 1.206 0.000 -0.000) 1.206 4.823 ( 6.621 0.000 -0.000) 6.621 5.022 ( 6.372 0.000 -0.000) 6.372 5.219 ( -7.098 -0.000 0.000) 7.098 5.224 ( -11.285 -0.000 0.000) 11.285 5.744 ( -2.466 -0.000 0.000) 2.466 5.916 ( -11.772 -0.000 0.000) 11.772 6.258 ( -4.691 -0.000 0.000) 4.691 6.318 ( -21.441 -0.000 0.000) 21.441 6.710 ( -16.491 -0.000 0.000) 16.491 7.231 ( -10.814 -0.000 0.000) 10.814 7.700 ( 4.497 0.000 -0.000) 4.497 8.415 ( 19.755 0.000 -0.000) 19.755 10.062 ( -14.080 -0.000 0.000) 14.080 10.703 ( -0.337 -0.000 0.000) 0.337 14.403 ( 0.973 0.000 -0.000) 0.973 14.555 ( 8.984 0.000 -0.000) 8.984 ======================= Grid point 109 (46/77) ======================= q-point: ( 0.17 0.33 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 8.131 0.000 16.229) 18.152 1.045 ( 17.691 0.000 0.221) 17.692 1.299 ( 16.415 0.000 -1.518) 16.485 1.344 ( 12.693 -0.000 -6.231) 14.140 1.421 ( 11.512 0.000 1.091) 11.563 1.484 ( 28.383 0.000 6.386) 29.093 1.684 ( 15.991 0.000 4.488) 16.609 1.966 ( 9.289 -0.000 -8.158) 12.363 2.123 ( -3.377 -0.000 -3.358) 4.762 2.979 ( 23.560 0.000 -0.030) 23.560 3.183 ( 10.773 0.000 -1.413) 10.865 3.423 ( -1.779 0.000 1.363) 2.241 3.971 ( -6.777 -0.000 2.578) 7.251 4.321 ( -0.977 0.000 3.970) 4.088 4.891 ( 4.513 0.000 0.340) 4.525 4.935 ( 5.861 0.000 -0.221) 5.865 5.036 ( -3.590 -0.000 0.006) 3.590 5.142 ( -0.004 -0.000 -0.096) 0.096 5.330 ( 17.060 0.000 1.226) 17.104 5.481 ( 14.399 0.000 -0.779) 14.420 5.576 ( 4.190 0.000 -0.293) 4.200 5.877 ( 12.774 0.000 0.192) 12.775 6.188 ( 9.082 0.000 0.208) 9.084 6.594 ( 21.372 0.000 -0.865) 21.389 7.765 ( 0.661 0.000 0.194) 0.688 9.056 ( -10.976 -0.000 -0.011) 10.976 9.516 ( 10.759 0.000 -0.086) 10.760 9.867 ( 38.907 -0.000 -40.906) 56.454 14.434 ( -1.060 -0.000 -0.684) 1.262 15.485 ( -32.350 0.000 23.206) 39.813 ======================= Grid point 117 (47/77) ======================= q-point: ( 0.17 -0.67 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.233 ( 0.000 -1.174 -0.000) 1.174 1.312 ( 0.000 -1.158 0.000) 1.158 1.467 ( 0.000 -5.260 0.000) 5.260 1.562 ( -0.000 -4.683 0.000) 4.683 1.619 ( 0.000 -9.682 -0.000) 9.682 1.872 ( 0.000 -9.303 0.000) 9.303 2.059 ( -0.000 -14.018 0.000) 14.018 2.172 ( 0.000 -26.364 0.000) 26.364 2.183 ( -0.000 -36.183 -0.000) 36.183 2.258 ( 0.000 -17.277 -0.000) 17.277 2.390 ( -0.000 -12.355 -0.000) 12.355 3.404 ( -0.000 -4.589 -0.000) 4.589 3.409 ( 0.000 -4.516 0.000) 4.516 3.811 ( 0.000 -1.820 0.000) 1.820 4.887 ( -0.000 8.649 -0.000) 8.649 4.954 ( 0.000 7.870 0.000) 7.870 5.075 ( 0.000 -4.145 0.000) 4.145 5.327 ( 0.000 -13.698 0.000) 13.698 5.540 ( 0.000 -5.356 0.000) 5.356 5.763 ( 0.000 -8.083 -0.000) 8.083 5.776 ( 0.000 -8.250 0.000) 8.250 5.880 ( 0.000 -12.195 0.000) 12.195 7.017 ( -0.000 -7.089 0.000) 7.089 7.059 ( 0.000 -8.612 -0.000) 8.612 8.386 ( -0.000 7.813 -0.000) 7.813 8.392 ( 0.000 7.725 0.000) 7.725 11.347 ( -0.000 13.837 0.000) 13.837 11.350 ( 0.000 13.702 0.000) 13.702 13.975 ( 0.000 -5.369 0.000) 5.369 14.024 ( 0.000 -5.441 0.000) 5.441 ======================= Grid point 119 (48/77) ======================= q-point: ( 0.17 -0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( -0.952 7.663 0.000) 7.722 1.525 ( -2.661 -4.572 -0.000) 5.290 1.528 ( -1.380 -2.432 -0.000) 2.796 1.737 ( 1.311 4.802 0.000) 4.978 1.906 ( -0.511 6.037 0.000) 6.059 1.941 ( -1.898 3.307 0.000) 3.813 2.649 ( -0.875 7.390 0.000) 7.442 2.665 ( -3.729 6.308 0.000) 7.328 2.813 ( -3.263 6.109 0.000) 6.926 3.557 ( -0.415 7.835 0.000) 7.846 3.839 ( -27.647 19.880 0.000) 34.052 3.892 ( -0.811 1.246 0.000) 1.487 3.892 ( -7.161 -2.683 0.000) 7.647 4.541 ( 8.561 1.658 -0.000) 8.720 4.581 ( -11.368 -11.930 -0.000) 16.479 4.686 ( -12.058 -7.715 0.000) 14.315 5.318 ( -0.951 2.371 0.000) 2.554 5.554 ( 5.266 9.669 0.000) 11.010 5.773 ( 0.670 -0.929 -0.000) 1.146 6.103 ( -1.270 6.274 0.000) 6.401 6.265 ( -3.814 0.036 0.000) 3.815 6.672 ( -4.883 16.920 0.000) 17.611 7.182 ( 7.378 20.700 0.000) 21.975 7.345 ( -4.480 7.297 0.000) 8.563 7.548 ( -1.775 -8.745 -0.000) 8.924 8.113 ( 11.320 -21.451 -0.000) 24.255 10.383 ( 5.332 12.109 0.000) 13.231 10.716 ( 4.968 -3.609 -0.000) 6.140 14.360 ( -2.839 -0.430 0.000) 2.871 14.375 ( -3.966 -4.358 -0.000) 5.892 ======================= Grid point 120 (49/77) ======================= q-point: ( 0.17 -0.67 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( -0.982 0.982 -5.784) 5.949 1.312 ( 0.867 -0.867 -1.996) 2.343 1.384 ( -1.415 1.415 -3.836) 4.326 1.404 ( 6.224 -6.224 3.681) 9.541 1.581 ( 8.017 -8.017 -1.803) 11.480 1.638 ( 4.069 -4.069 3.439) 6.704 1.718 ( 2.175 -2.175 6.627) 7.307 1.961 ( 3.277 -3.277 -2.767) 5.397 2.012 ( 10.993 -10.993 0.065) 15.547 2.020 ( 31.075 -31.075 -0.301) 43.948 2.351 ( 12.183 -12.183 0.459) 17.236 3.355 ( 1.676 -1.676 -0.666) 2.462 3.360 ( 1.977 -1.977 0.052) 2.796 3.789 ( 0.979 -0.979 0.192) 1.398 4.914 ( -8.459 8.459 -1.346) 12.039 5.077 ( 4.861 -4.861 -0.313) 6.881 5.086 ( 4.815 -4.815 -0.705) 6.846 5.150 ( 2.329 -2.329 0.606) 3.348 5.462 ( 1.730 -1.730 2.558) 3.540 5.664 ( 4.033 -4.033 -2.175) 6.105 5.672 ( 4.382 -4.382 0.378) 6.208 5.802 ( 5.195 -5.195 1.633) 7.527 6.837 ( -0.516 0.516 -0.148) 0.745 7.045 ( 8.130 -8.130 -0.565) 11.511 8.299 ( -11.869 11.869 -0.142) 16.787 8.635 ( 4.016 -4.016 0.204) 5.683 11.451 ( -10.062 10.062 -0.032) 14.229 11.542 ( -5.581 5.581 0.111) 7.893 13.915 ( 2.849 -2.849 -0.675) 4.085 13.969 ( 3.183 -3.183 0.573) 4.538 ======================= Grid point 121 (50/77) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( -2.603 5.956 0.000) 6.500 1.374 ( -2.797 -3.596 -0.000) 4.556 1.459 ( -0.883 -2.066 -0.000) 2.246 1.823 ( 0.874 -1.711 -0.000) 1.922 1.915 ( -4.214 1.834 0.000) 4.596 1.997 ( 0.075 2.180 0.000) 2.181 2.587 ( -8.250 -0.271 0.000) 8.254 2.590 ( -9.989 -1.949 0.000) 10.178 2.772 ( -6.408 0.292 0.000) 6.414 3.615 ( -14.186 -6.933 0.000) 15.790 3.665 ( -25.839 17.156 0.000) 31.016 3.675 ( -21.109 -11.441 0.000) 24.010 3.688 ( -13.436 3.610 0.000) 13.912 3.900 ( -4.282 -1.633 0.000) 4.582 4.592 ( 3.516 4.065 0.000) 5.374 4.622 ( 4.476 -4.229 -0.000) 6.158 5.272 ( -4.303 -0.315 0.000) 4.314 5.688 ( -3.425 2.517 0.000) 4.251 5.720 ( -1.896 -2.778 -0.000) 3.363 6.083 ( -6.294 -0.353 0.000) 6.304 6.123 ( -6.626 -2.656 0.000) 7.138 6.661 ( -18.625 5.899 0.000) 19.537 7.286 ( -3.115 -11.343 -0.000) 11.763 7.360 ( -5.619 8.455 0.000) 10.152 7.921 ( 13.788 23.445 0.000) 27.199 7.930 ( 13.774 -23.288 -0.000) 27.056 10.762 ( 11.617 7.163 -0.000) 13.648 10.769 ( 11.505 -7.765 -0.000) 13.880 14.226 ( -5.681 -0.388 0.000) 5.694 14.273 ( -5.815 0.898 0.000) 5.884 ======================= Grid point 124 (51/77) ======================= q-point: (-0.83 -0.17 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( -3.126 -3.273 -0.000) 4.526 1.377 ( -2.370 2.571 0.000) 3.496 1.413 ( 0.703 -2.235 -0.000) 2.343 1.595 ( -6.377 -9.473 -0.000) 11.419 1.845 ( -8.632 -11.616 -0.000) 14.472 1.938 ( -1.531 3.000 0.000) 3.368 2.300 ( -12.818 -4.930 0.000) 13.733 2.359 ( -8.602 4.113 0.000) 9.535 2.503 ( -32.142 -17.442 0.000) 36.570 2.693 ( -3.802 3.317 0.000) 5.045 3.496 ( -34.035 27.096 0.000) 43.504 3.525 ( -4.962 -0.767 0.000) 5.021 3.543 ( -7.078 1.579 0.000) 7.252 3.836 ( -1.387 -1.021 0.000) 1.722 4.602 ( 5.398 -6.927 -0.000) 8.782 4.897 ( 10.038 8.289 -0.000) 13.018 5.211 ( -3.400 4.040 0.000) 5.280 5.571 ( -9.418 -0.612 0.000) 9.438 5.586 ( -4.378 -4.687 -0.000) 6.414 5.906 ( -6.744 -0.504 0.000) 6.763 5.959 ( -5.475 1.262 0.000) 5.619 6.322 ( -21.247 4.642 0.000) 21.748 6.984 ( -4.540 -9.479 -0.000) 10.510 7.401 ( -7.379 8.379 0.000) 11.165 7.719 ( 15.250 -24.968 -0.000) 29.257 8.574 ( 7.327 16.610 0.000) 18.154 10.850 ( 16.217 -12.672 -0.000) 20.581 11.100 ( 13.453 -0.622 -0.000) 13.467 14.131 ( -5.554 2.439 0.000) 6.066 14.177 ( -7.386 3.450 0.000) 8.153 ======================= Grid point 127 (52/77) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( -0.296 0.296 0.000) 0.418 1.354 ( -0.535 0.535 0.000) 0.756 1.356 ( 0.539 -0.539 -0.000) 0.762 1.434 ( 2.515 -2.515 -0.000) 3.557 1.599 ( -1.246 1.246 0.000) 1.762 1.938 ( 2.738 -2.738 -0.000) 3.871 1.948 ( -8.423 8.423 0.000) 11.911 2.079 ( -10.033 10.033 0.000) 14.189 2.347 ( -5.884 5.884 0.000) 8.321 2.699 ( -2.880 2.880 0.000) 4.073 3.419 ( -31.770 31.770 0.000) 44.929 3.464 ( -1.964 1.964 0.000) 2.777 3.479 ( -3.868 3.868 0.000) 5.470 3.808 ( 0.027 -0.027 -0.000) 0.038 4.583 ( 6.830 -6.830 -0.000) 9.658 5.172 ( 0.340 -0.340 -0.000) 0.481 5.316 ( -4.909 4.909 0.000) 6.942 5.349 ( -5.283 5.283 0.000) 7.472 5.407 ( 1.208 -1.208 -0.000) 1.708 5.851 ( -3.789 3.789 0.000) 5.358 5.948 ( -4.773 4.773 0.000) 6.750 6.116 ( -11.866 11.866 0.000) 16.782 6.808 ( 1.261 -1.261 -0.000) 1.783 7.409 ( -8.058 8.058 0.000) 11.395 7.606 ( 21.460 -21.460 -0.000) 30.349 8.828 ( -5.096 5.096 0.000) 7.207 10.890 ( 16.543 -16.543 -0.000) 23.396 11.238 ( 8.789 -8.789 -0.000) 12.429 14.099 ( -4.353 4.353 0.000) 6.156 14.134 ( -6.338 6.338 0.000) 8.963 ======================= Grid point 136 (53/77) ======================= q-point: ( 0.17 0.33 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.512 ( 7.807 -7.807 7.226) 13.196 0.786 ( 5.461 -5.461 20.812) 22.199 0.939 ( 6.051 -6.051 -9.149) 12.527 1.192 ( 16.836 -16.836 0.691) 23.820 1.252 ( 5.385 -5.385 3.862) 8.539 1.314 ( 18.676 -18.676 1.856) 26.477 1.496 ( 14.201 -14.201 2.067) 20.190 1.896 ( 2.722 -2.722 -11.848) 12.458 2.188 ( -4.400 4.400 -1.399) 6.378 2.437 ( -0.164 0.164 -0.101) 0.253 3.178 ( 13.460 -13.460 -0.102) 19.036 3.571 ( -3.258 3.258 1.654) 4.896 4.145 ( -4.167 4.167 0.123) 5.895 4.242 ( -4.707 4.707 12.268) 13.958 4.849 ( 1.921 -1.921 0.331) 2.736 4.962 ( 6.968 -6.968 -0.284) 9.859 5.036 ( -3.667 3.667 -0.301) 5.195 5.113 ( 11.500 -11.500 1.331) 16.317 5.160 ( 1.368 -1.368 -0.014) 1.934 5.248 ( 4.639 -4.639 0.435) 6.575 5.581 ( 4.466 -4.466 -0.408) 6.328 5.685 ( 5.903 -5.903 2.358) 8.675 6.144 ( 6.556 -6.556 0.300) 9.277 6.301 ( 12.858 -12.858 -7.679) 19.739 7.753 ( 0.920 -0.920 0.048) 1.302 9.241 ( 16.275 -16.275 -22.311) 32.055 9.247 ( 29.237 -29.237 -38.020) 56.171 9.344 ( 3.409 -3.409 -0.000) 4.822 14.443 ( -0.756 0.756 -0.580) 1.216 15.929 ( -30.383 30.383 30.743) 52.834 ======================= Grid point 137 (54/77) ======================= q-point: ( 0.21 -0.21 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( -7.924 -0.000 0.000) 7.924 1.544 ( 2.926 0.000 -0.000) 2.926 1.554 ( 4.542 0.000 -0.000) 4.542 1.718 ( -4.051 -0.000 0.000) 4.051 1.911 ( -5.111 -0.000 0.000) 5.111 1.960 ( -2.717 -0.000 0.000) 2.717 2.655 ( -9.746 -0.000 0.000) 9.746 2.703 ( -8.202 -0.000 0.000) 8.202 2.849 ( -5.882 -0.000 0.000) 5.882 3.560 ( -8.044 -0.000 0.000) 8.044 3.901 ( -1.429 -0.000 0.000) 1.429 3.963 ( 6.082 0.000 -0.000) 6.082 4.268 ( -13.060 -0.000 0.000) 13.060 4.344 ( -13.244 -0.000 0.000) 13.244 4.674 ( 7.927 0.000 -0.000) 7.927 4.856 ( 9.766 0.000 -0.000) 9.766 5.327 ( -3.805 -0.000 0.000) 3.805 5.472 ( -11.541 -0.000 0.000) 11.541 5.758 ( 1.502 0.000 -0.000) 1.502 6.114 ( -7.347 -0.000 0.000) 7.347 6.304 ( 0.129 0.000 -0.000) 0.129 6.731 ( -18.376 -0.000 0.000) 18.376 7.085 ( -20.077 -0.000 0.000) 20.077 7.402 ( -6.224 -0.000 0.000) 6.224 7.566 ( 8.717 0.000 -0.000) 8.717 7.983 ( 22.176 0.000 -0.000) 22.176 10.330 ( -11.793 -0.000 0.000) 11.793 10.666 ( 4.007 0.000 -0.000) 4.007 14.390 ( 0.107 0.000 -0.000) 0.107 14.416 ( 4.682 0.000 -0.000) 4.682 ======================= Grid point 138 (55/77) ======================= q-point: ( 0.21 0.29 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( 22.487 0.000 4.217) 22.879 0.637 ( 16.112 0.000 12.051) 20.120 0.928 ( 19.742 0.000 20.728) 28.625 0.959 ( 14.641 -0.000 -7.060) 16.254 1.027 ( 17.251 -0.000 -7.715) 18.898 1.215 ( 7.892 0.000 3.242) 8.533 1.317 ( 16.360 0.000 4.059) 16.856 1.876 ( -0.641 -0.000 -13.117) 13.133 2.238 ( -5.449 -0.000 -1.667) 5.698 2.583 ( 14.006 0.000 -0.066) 14.006 2.855 ( 21.580 -0.000 -9.164) 23.445 3.670 ( -23.617 0.000 16.572) 28.852 4.166 ( -8.901 -0.000 1.525) 9.031 4.383 ( -9.672 0.000 10.675) 14.405 4.820 ( 2.651 0.000 0.535) 2.705 4.847 ( 2.533 0.000 -0.405) 2.565 4.988 ( 15.002 0.000 1.671) 15.095 5.092 ( -1.851 -0.000 -0.018) 1.851 5.126 ( 1.256 0.000 -0.247) 1.280 5.237 ( 8.909 0.000 0.189) 8.911 5.506 ( 2.489 0.000 -0.277) 2.505 5.641 ( 10.712 0.000 3.073) 11.144 6.045 ( 4.764 0.000 0.220) 4.769 6.165 ( 17.436 -0.000 -11.742) 21.021 7.735 ( 3.925 0.000 -0.803) 4.006 8.564 ( 95.681 -0.000 -67.545) 117.121 9.226 ( -5.609 -0.000 -0.013) 5.609 9.344 ( 5.813 0.000 -0.038) 5.813 14.451 ( -0.619 -0.000 -0.525) 0.812 16.324 ( -49.481 0.000 30.639) 58.199 ======================= Grid point 148 (56/77) ======================= q-point: ( 0.21 -0.71 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( 0.001 -6.878 0.000) 6.878 1.178 ( -0.001 -11.696 -0.000) 11.696 1.362 ( 0.000 0.494 -0.000) 0.494 1.421 ( 0.000 -23.456 0.000) 23.456 1.463 ( -0.000 -26.125 0.000) 26.125 1.502 ( -0.000 -4.120 -0.000) 4.120 1.608 ( 0.000 -0.826 0.000) 0.826 1.764 ( 0.000 -10.549 -0.000) 10.549 1.839 ( -0.000 -6.852 0.000) 6.852 2.062 ( 0.000 -7.457 0.000) 7.457 2.137 ( -0.000 -11.720 -0.000) 11.720 3.338 ( 0.000 -1.943 -0.000) 1.943 3.341 ( 0.000 -2.174 0.000) 2.174 3.778 ( 0.000 -1.272 0.000) 1.272 4.984 ( 0.000 -1.108 0.000) 1.108 5.057 ( -0.000 3.894 -0.000) 3.894 5.067 ( 0.000 -6.474 0.000) 6.474 5.075 ( 0.000 0.083 0.000) 0.083 5.450 ( 0.000 -2.848 0.000) 2.848 5.624 ( -0.000 -5.311 -0.000) 5.311 5.627 ( 0.000 -4.979 0.000) 4.979 5.745 ( -0.000 -2.756 0.000) 2.756 6.895 ( -0.000 -4.441 0.000) 4.441 6.908 ( 0.000 -5.622 -0.000) 5.622 8.504 ( -0.000 3.805 -0.000) 3.805 8.509 ( 0.000 3.758 0.000) 3.758 11.578 ( 0.000 8.129 0.000) 8.129 11.579 ( -0.000 8.066 -0.000) 8.066 13.886 ( 0.000 -3.104 -0.000) 3.104 13.935 ( 0.000 -3.135 0.000) 3.135 ======================= Grid point 150 (57/77) ======================= q-point: ( 0.21 -0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.362 ( -1.169 5.985 0.000) 6.099 1.438 ( -2.829 -3.203 -0.000) 4.274 1.481 ( -1.068 -2.040 -0.000) 2.303 1.785 ( 2.136 -0.242 -0.000) 2.149 1.965 ( -1.151 -0.823 0.000) 1.415 1.986 ( 0.768 1.546 0.000) 1.726 2.721 ( -4.471 -0.749 0.000) 4.533 2.740 ( -4.699 1.263 0.000) 4.866 2.872 ( -3.378 -0.559 0.000) 3.424 3.705 ( -1.760 6.184 0.000) 6.430 3.781 ( -2.812 -6.530 -0.000) 7.110 3.897 ( -1.869 -0.959 0.000) 2.100 4.251 ( -22.524 18.515 0.000) 29.157 4.266 ( -21.436 -17.185 0.000) 27.474 4.582 ( -2.045 -3.462 -0.000) 4.021 4.590 ( -0.934 3.370 0.000) 3.497 5.342 ( -2.417 -0.085 0.000) 2.418 5.702 ( 1.804 4.845 0.000) 5.170 5.715 ( 2.305 -4.933 -0.000) 5.445 6.177 ( -2.872 0.808 0.000) 2.983 6.223 ( -3.172 -4.004 -0.000) 5.108 6.950 ( -9.294 9.933 0.000) 13.603 7.321 ( -1.034 -13.591 -0.000) 13.630 7.456 ( -3.917 6.722 0.000) 7.780 7.655 ( 11.069 22.382 0.000) 24.969 7.662 ( 11.383 -22.230 -0.000) 24.975 10.585 ( 5.603 7.310 0.000) 9.210 10.594 ( 5.524 -8.276 -0.000) 9.950 14.321 ( -3.394 -1.107 0.000) 3.570 14.371 ( -3.491 1.817 0.000) 3.936 ======================= Grid point 153 (58/77) ======================= q-point: (-0.79 -0.21 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( -2.423 -3.360 -0.000) 4.143 1.418 ( -1.062 -1.918 -0.000) 2.193 1.441 ( -3.790 5.074 0.000) 6.333 1.699 ( -3.276 -8.727 -0.000) 9.322 1.931 ( 1.257 -1.575 -0.000) 2.015 1.954 ( -2.305 -6.385 -0.000) 6.788 2.532 ( -8.879 -4.768 0.000) 10.078 2.543 ( -8.987 -2.472 0.000) 9.321 2.743 ( -1.654 -3.562 -0.000) 3.927 3.180 ( -32.548 -22.279 0.000) 39.442 3.607 ( -2.648 -4.805 -0.000) 5.486 3.702 ( -7.996 2.144 0.000) 8.279 3.868 ( -2.012 -2.044 -0.000) 2.868 4.135 ( -27.938 21.719 0.000) 35.387 4.565 ( -2.066 -1.016 0.000) 2.302 4.697 ( 9.029 5.824 -0.000) 10.744 5.274 ( -2.604 0.504 0.000) 2.652 5.635 ( 0.191 -5.937 -0.000) 5.940 5.711 ( -4.347 -0.270 0.000) 4.355 6.039 ( -5.862 -3.716 0.000) 6.941 6.053 ( -3.670 -3.858 -0.000) 5.325 6.753 ( -19.497 3.096 0.000) 19.741 7.024 ( 1.072 -14.396 -0.000) 14.436 7.435 ( 11.851 -24.498 -0.000) 27.214 7.524 ( -4.620 7.420 0.000) 8.741 8.367 ( 12.403 20.052 0.000) 23.578 10.557 ( 11.777 -12.832 -0.000) 17.417 10.842 ( 11.042 0.512 -0.000) 11.054 14.239 ( -4.828 1.529 0.000) 5.064 14.329 ( -7.036 4.816 0.000) 8.527 ======================= Grid point 156 (59/77) ======================= q-point: (-0.79 -0.21 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( -6.393 -7.441 -0.000) 9.810 1.361 ( -0.266 -3.511 -0.000) 3.521 1.386 ( -3.331 -1.983 0.000) 3.877 1.427 ( -2.399 -5.658 -0.000) 6.146 1.672 ( -5.605 -2.473 0.000) 6.126 1.893 ( 1.964 -5.482 -0.000) 5.823 2.251 ( -20.418 -6.479 0.000) 21.421 2.269 ( -8.113 0.466 0.000) 8.126 2.435 ( -3.169 2.063 0.000) 3.781 2.697 ( 2.606 -3.052 -0.000) 4.013 3.493 ( -0.645 -2.478 -0.000) 2.560 3.587 ( -6.698 3.034 0.000) 7.353 3.807 ( 0.001 -1.702 -0.000) 1.702 4.036 ( -28.059 25.291 0.000) 37.775 4.508 ( -0.048 -1.753 -0.000) 1.754 5.046 ( 10.006 5.879 -0.000) 11.606 5.320 ( 0.898 6.092 0.000) 6.158 5.449 ( -3.108 -8.478 -0.000) 9.030 5.534 ( -8.530 -3.090 0.000) 9.072 5.912 ( -2.197 0.817 0.000) 2.344 6.000 ( -0.171 1.910 0.000) 1.917 6.426 ( -17.570 5.833 0.000) 18.513 6.808 ( 0.486 -7.285 -0.000) 7.302 7.185 ( 18.052 -26.831 -0.000) 32.338 7.555 ( -6.082 6.586 0.000) 8.965 8.859 ( 2.285 11.068 0.000) 11.302 10.542 ( 16.520 -17.010 -0.000) 23.712 11.020 ( 11.992 -7.094 -0.000) 13.933 14.192 ( -4.592 3.381 0.000) 5.702 14.293 ( -8.940 7.912 0.000) 11.939 ======================= Grid point 167 (60/77) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( -5.467 -0.000 0.000) 5.467 1.469 ( 2.463 0.000 -0.000) 2.463 1.494 ( 2.005 0.000 -0.000) 2.005 1.759 ( -0.009 -0.000 0.000) 0.009 1.975 ( 1.160 0.000 -0.000) 1.160 1.976 ( -1.139 -0.000 0.000) 1.139 2.767 ( 1.741 0.000 -0.000) 1.741 2.787 ( -2.719 -0.000 0.000) 2.719 2.907 ( 0.472 0.000 -0.000) 0.472 3.720 ( -7.131 -0.000 0.000) 7.131 3.806 ( 8.394 0.000 -0.000) 8.394 3.914 ( -0.012 -0.000 0.000) 0.012 4.496 ( -9.668 -0.000 0.000) 9.668 4.496 ( 9.673 0.000 -0.000) 9.673 4.620 ( -12.908 -0.000 0.000) 12.908 4.630 ( 11.983 0.000 -0.000) 11.983 5.367 ( 0.009 0.000 -0.000) 0.009 5.665 ( -6.869 -0.000 0.000) 6.869 5.673 ( 6.909 0.000 -0.000) 6.909 6.205 ( -1.326 -0.000 0.000) 1.326 6.255 ( 4.609 0.000 -0.000) 4.609 7.046 ( -11.761 -0.000 0.000) 11.761 7.341 ( 13.322 0.000 -0.000) 13.322 7.507 ( -4.731 -0.000 0.000) 4.731 7.522 ( -22.383 -0.000 0.000) 22.383 7.524 ( 22.331 0.000 -0.000) 22.331 10.529 ( -7.263 -0.000 0.000) 7.263 10.539 ( 8.402 0.000 -0.000) 8.402 14.357 ( 1.392 0.000 -0.000) 1.392 14.408 ( -2.189 -0.000 0.000) 2.189 ======================= Grid point 168 (61/77) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.276 ( 0.000 0.000 12.102) 12.102 0.276 ( 0.000 0.000 12.102) 12.102 0.776 ( 0.000 0.000 32.661) 32.661 0.793 ( -0.000 -0.000 -10.043) 10.043 0.793 ( -0.000 -0.000 -10.043) 10.043 1.129 ( 0.000 0.000 3.982) 3.982 1.129 ( 0.000 0.000 3.982) 3.982 1.970 ( -0.000 -0.000 -16.765) 16.765 2.304 ( -0.000 -0.000 -2.730) 2.730 2.436 ( -0.000 -0.000 -0.095) 0.095 2.436 ( -0.000 -0.000 -0.095) 0.095 4.144 ( 0.000 0.000 18.116) 18.116 4.235 ( 0.000 0.000 0.014) 0.014 4.790 ( 0.000 0.000 0.450) 0.450 4.790 ( 0.000 0.000 0.450) 0.450 4.824 ( -0.000 -0.000 -0.320) 0.320 4.824 ( -0.000 -0.000 -0.320) 0.320 5.111 ( -0.000 -0.000 -0.023) 0.023 5.111 ( -0.000 -0.000 -0.023) 0.023 5.278 ( -0.000 -0.000 -20.436) 20.436 5.480 ( -0.000 -0.000 -0.270) 0.270 5.480 ( -0.000 -0.000 -0.270) 0.270 5.996 ( 0.000 0.000 0.223) 0.223 5.996 ( 0.000 0.000 0.223) 0.223 6.360 ( 0.000 0.000 10.084) 10.084 7.774 ( -0.000 -0.000 -1.615) 1.615 9.284 ( -0.000 -0.000 -0.014) 0.014 9.284 ( -0.000 -0.000 -0.014) 0.014 14.458 ( -0.000 -0.000 -0.477) 0.477 17.078 ( 0.000 0.000 0.492) 0.492 ======================= Grid point 180 (62/77) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( 0.000 0.000 -0.049) 0.049 1.015 ( 0.000 0.000 0.049) 0.049 1.155 ( -0.000 -0.000 -6.301) 6.301 1.155 ( 0.000 0.000 6.302) 6.302 1.389 ( 0.000 0.000 0.000) 0.000 1.576 ( -0.000 -0.000 0.000) 0.000 1.581 ( -0.000 -0.000 -8.748) 8.748 1.581 ( 0.000 0.000 8.748) 8.748 1.821 ( -0.000 -0.000 -0.000) 0.000 1.977 ( -0.000 -0.000 -3.676) 3.676 1.977 ( 0.000 0.000 3.676) 3.676 3.319 ( -0.000 -0.000 -0.086) 0.086 3.319 ( 0.000 0.000 0.086) 0.086 3.764 ( 0.000 0.000 0.000) 0.000 4.965 ( -0.000 -0.000 -0.264) 0.264 4.965 ( 0.000 0.000 0.264) 0.264 5.104 ( 0.000 0.000 -0.230) 0.230 5.104 ( 0.000 0.000 0.230) 0.230 5.426 ( 0.000 0.000 -0.000) 0.000 5.572 ( -0.000 -0.000 -0.241) 0.241 5.572 ( 0.000 0.000 0.241) 0.241 5.722 ( -0.000 -0.000 0.000) 0.000 6.848 ( -0.000 -0.000 -0.089) 0.089 6.848 ( 0.000 0.000 0.089) 0.089 8.543 ( 0.000 0.000 -0.000) 0.000 8.548 ( -0.000 -0.000 0.000) 0.000 11.663 ( -0.000 -0.000 -0.026) 0.026 11.663 ( 0.000 0.000 0.026) 0.026 13.854 ( -0.000 -0.000 -0.000) 0.000 13.902 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 184 (63/77) ======================= q-point: (-0.75 -0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( -1.245 -3.840 -0.000) 4.037 1.444 ( -1.246 -1.656 -0.000) 2.073 1.520 ( -3.398 6.827 0.000) 7.626 1.725 ( 0.282 -5.562 -0.000) 5.569 1.915 ( 0.080 -3.904 -0.000) 3.905 1.965 ( 0.564 -3.634 -0.000) 3.678 2.637 ( -1.689 -7.343 -0.000) 7.535 2.698 ( -5.570 -5.362 0.000) 7.732 2.787 ( -2.608 -7.762 -0.000) 8.189 3.634 ( -0.385 -7.491 -0.000) 7.500 3.715 ( -12.485 -10.957 0.000) 16.611 3.870 ( -8.835 0.103 0.000) 8.835 3.964 ( -12.227 -8.381 0.000) 14.824 4.536 ( 7.100 -1.041 -0.000) 7.176 4.579 ( -11.834 12.375 0.000) 17.123 4.690 ( -11.322 7.310 0.000) 13.476 5.314 ( -1.271 -2.556 -0.000) 2.855 5.567 ( 5.866 -9.482 -0.000) 11.150 5.755 ( -0.260 0.465 0.000) 0.533 6.106 ( -1.520 -7.362 -0.000) 7.517 6.132 ( -3.061 -5.129 -0.000) 5.973 6.986 ( 0.547 -19.037 -0.000) 19.045 7.074 ( -11.215 2.491 0.000) 11.488 7.229 ( 9.029 -19.700 -0.000) 21.671 7.592 ( -2.158 6.491 0.000) 6.840 8.111 ( 11.146 21.568 0.000) 24.278 10.382 ( 5.416 -12.322 -0.000) 13.460 10.669 ( 5.651 0.567 -0.000) 5.680 14.320 ( -2.847 0.783 0.000) 2.953 14.449 ( -4.348 6.174 0.000) 7.551 ======================= Grid point 187 (64/77) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( -2.720 -4.248 -0.000) 5.044 1.376 ( -1.310 -2.746 -0.000) 3.043 1.498 ( -7.005 -1.763 0.000) 7.223 1.500 ( -3.915 -9.663 -0.000) 10.426 1.793 ( -5.089 -5.864 -0.000) 7.764 1.847 ( 2.462 -6.252 -0.000) 6.719 2.405 ( -4.850 -7.568 -0.000) 8.988 2.478 ( -2.379 -4.364 -0.000) 4.970 2.614 ( 4.750 -9.073 -0.000) 10.241 2.768 ( -28.042 -17.320 0.000) 32.960 3.492 ( 0.420 -6.004 -0.000) 6.019 3.743 ( -7.490 1.966 0.000) 7.744 3.815 ( -1.515 -2.843 -0.000) 3.222 4.546 ( -20.753 17.963 0.000) 27.447 4.586 ( -7.518 3.157 0.000) 8.154 4.812 ( 12.498 5.019 -0.000) 13.468 5.289 ( 2.080 0.902 -0.000) 2.267 5.467 ( 2.550 -10.629 -0.000) 10.931 5.671 ( -4.660 -3.969 0.000) 6.121 5.949 ( -1.578 -4.569 -0.000) 4.833 5.968 ( 2.660 -4.814 -0.000) 5.500 6.685 ( 9.746 -19.020 -0.000) 21.371 6.786 ( -16.502 0.150 0.000) 16.503 6.968 ( 4.558 -19.800 -0.000) 20.318 7.654 ( -3.618 5.146 0.000) 6.291 8.735 ( 9.421 15.726 0.000) 18.332 10.254 ( 10.911 -16.395 -0.000) 19.694 10.775 ( 11.187 -7.258 -0.000) 13.335 14.281 ( -3.905 2.358 0.000) 4.561 14.482 ( -9.107 10.479 0.000) 13.883 ======================= Grid point 190 (65/77) ======================= q-point: ( 0.25 0.75 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( 1.564 -1.564 -0.000) 2.211 1.271 ( 3.662 -3.662 -0.000) 5.178 1.347 ( 0.929 -0.929 -0.000) 1.314 1.380 ( 0.354 -0.354 -0.000) 0.501 1.708 ( -4.151 4.151 0.000) 5.871 1.781 ( 4.896 -4.896 -0.000) 6.924 2.241 ( -5.563 5.563 0.000) 7.868 2.265 ( 1.140 -1.140 -0.000) 1.613 2.438 ( 1.699 -1.699 -0.000) 2.403 2.577 ( 8.284 -8.284 -0.000) 11.716 3.430 ( 3.214 -3.214 -0.000) 4.545 3.675 ( -5.661 5.661 0.000) 8.007 3.770 ( 1.841 -1.841 -0.000) 2.603 4.512 ( -20.813 20.813 0.000) 29.434 4.538 ( -4.493 4.493 0.000) 6.354 5.101 ( 2.938 -2.938 -0.000) 4.156 5.274 ( 6.515 -6.515 -0.000) 9.214 5.437 ( -0.843 0.843 0.000) 1.192 5.450 ( 0.908 -0.908 -0.000) 1.284 5.916 ( 0.984 -0.984 -0.000) 1.392 5.989 ( 4.050 -4.050 -0.000) 5.728 6.572 ( -8.453 8.453 0.000) 11.955 6.651 ( 22.802 -22.802 -0.000) 32.247 6.704 ( 4.181 -4.181 -0.000) 5.912 7.667 ( -4.326 4.326 0.000) 6.119 9.016 ( -3.906 3.906 0.000) 5.524 10.186 ( 16.676 -16.676 -0.000) 23.583 10.818 ( 12.345 -12.345 -0.000) 17.458 14.264 ( -3.508 3.508 0.000) 4.961 14.498 ( -11.940 11.940 0.000) 16.886 ======================= Grid point 199 (66/77) ======================= q-point: ( 0.29 0.71 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( 3.923 0.000 -0.000) 3.923 1.459 ( 1.553 0.000 -0.000) 1.553 1.558 ( -7.592 -0.000 0.000) 7.592 1.717 ( 4.264 0.000 -0.000) 4.264 1.917 ( 4.371 0.000 -0.000) 4.371 1.955 ( 3.280 0.000 -0.000) 3.280 2.646 ( 9.612 0.000 -0.000) 9.612 2.756 ( 5.810 0.000 -0.000) 5.810 2.819 ( 8.301 0.000 -0.000) 8.301 3.636 ( 7.970 0.000 -0.000) 7.970 3.789 ( 2.187 0.000 -0.000) 2.187 3.943 ( -3.685 -0.000 0.000) 3.685 4.267 ( 13.068 0.000 -0.000) 13.068 4.390 ( 10.379 0.000 -0.000) 10.379 4.674 ( -7.919 -0.000 0.000) 7.919 4.856 ( -9.949 -0.000 0.000) 9.949 5.327 ( 3.824 0.000 -0.000) 3.824 5.479 ( 11.588 0.000 -0.000) 11.588 5.749 ( -1.483 -0.000 0.000) 1.483 6.121 ( 8.385 0.000 -0.000) 8.385 6.163 ( 5.411 0.000 -0.000) 5.411 7.024 ( 17.566 0.000 -0.000) 17.566 7.087 ( 20.004 0.000 -0.000) 20.004 7.192 ( -2.574 -0.000 0.000) 2.574 7.615 ( -5.762 -0.000 0.000) 5.762 7.983 ( -22.201 -0.000 0.000) 22.201 10.328 ( 12.037 0.000 -0.000) 12.037 10.612 ( -0.418 -0.000 0.000) 0.418 14.350 ( -0.497 -0.000 0.000) 0.497 14.495 ( -6.748 -0.000 0.000) 6.748 ======================= Grid point 219 (67/77) ======================= q-point: (-0.71 -0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( -1.027 -3.535 -0.000) 3.681 1.407 ( -1.431 -2.381 -0.000) 2.778 1.564 ( -1.984 -9.733 -0.000) 9.934 1.642 ( -6.417 3.156 0.000) 7.151 1.807 ( 1.053 -6.653 -0.000) 6.736 1.851 ( -0.452 -5.683 -0.000) 5.701 2.431 ( 2.520 -12.565 -0.000) 12.815 2.525 ( -2.108 -11.327 -0.000) 11.521 2.560 ( -0.348 -14.170 -0.000) 14.175 3.351 ( -26.724 -20.416 0.000) 33.630 3.487 ( 0.033 -6.557 -0.000) 6.557 3.814 ( -2.346 -4.990 -0.000) 5.514 3.931 ( -6.616 0.907 0.000) 6.678 4.531 ( 15.282 0.117 -0.000) 15.282 4.740 ( -7.159 5.677 0.000) 9.137 4.896 ( -12.031 10.354 0.000) 15.873 5.243 ( 2.116 -4.196 -0.000) 4.699 5.337 ( 8.495 -12.599 -0.000) 15.195 5.727 ( -1.160 -3.145 -0.000) 3.352 5.926 ( 1.010 -10.177 -0.000) 10.227 5.979 ( -1.221 -9.362 -0.000) 9.441 6.572 ( 0.156 -20.467 -0.000) 20.467 6.855 ( 7.509 -17.043 -0.000) 18.624 7.063 ( -9.805 -3.580 0.000) 10.438 7.705 ( -1.484 4.262 0.000) 4.513 8.523 ( 9.491 18.567 0.000) 20.852 10.100 ( 4.444 -14.836 -0.000) 15.488 10.589 ( 6.452 -8.899 -0.000) 10.992 14.345 ( -2.283 1.572 0.000) 2.772 14.642 ( -5.899 13.159 0.000) 14.421 ======================= Grid point 222 (68/77) ======================= q-point: (-0.71 -0.29 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( -6.445 -10.400 -0.000) 12.235 1.237 ( -0.410 -9.804 -0.000) 9.813 1.365 ( -3.352 -6.554 -0.000) 7.361 1.388 ( -0.771 -2.002 -0.000) 2.145 1.697 ( 3.368 -7.840 -0.000) 8.533 1.805 ( -4.818 4.773 0.000) 6.782 2.227 ( 2.414 -9.644 -0.000) 9.941 2.358 ( 4.032 -6.945 -0.000) 8.030 2.378 ( 10.468 -13.675 -0.000) 17.222 2.491 ( -16.745 -9.816 0.000) 19.409 3.383 ( 1.075 -4.126 -0.000) 4.264 3.733 ( 1.509 -3.331 -0.000) 3.657 3.818 ( -7.601 3.850 0.000) 8.520 4.675 ( -8.314 5.618 0.000) 10.034 4.871 ( -13.919 13.253 0.000) 19.219 4.885 ( 15.792 1.505 -0.000) 15.864 5.198 ( 4.014 -15.408 -0.000) 15.923 5.307 ( 7.616 0.676 -0.000) 7.645 5.542 ( -4.204 -8.260 -0.000) 9.268 5.832 ( 9.607 -9.093 -0.000) 13.228 5.866 ( 3.610 -3.658 -0.000) 5.139 6.283 ( 11.194 -18.191 -0.000) 21.359 6.648 ( 3.238 -11.897 -0.000) 12.330 6.759 ( -9.194 -2.785 0.000) 9.606 7.733 ( -2.219 2.590 0.000) 3.410 9.005 ( 4.906 10.531 0.000) 11.618 9.909 ( 9.571 -16.667 -0.000) 19.220 10.536 ( 14.355 -16.235 -0.000) 21.671 14.331 ( -2.944 2.464 0.000) 3.840 14.763 ( -13.295 16.934 0.000) 21.530 ======================= Grid point 231 (69/77) ======================= q-point: ( 0.33 0.67 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( 3.558 0.000 -0.000) 3.558 1.423 ( 2.130 0.000 -0.000) 2.130 1.582 ( 8.940 0.000 -0.000) 8.940 1.724 ( -8.498 -0.000 0.000) 8.498 1.801 ( 6.975 0.000 -0.000) 6.975 1.839 ( 8.160 0.000 -0.000) 8.160 2.389 ( 15.140 0.000 -0.000) 15.140 2.550 ( 14.313 0.000 -0.000) 14.313 2.573 ( 15.471 0.000 -0.000) 15.471 3.488 ( 6.296 0.000 -0.000) 6.296 3.660 ( 9.535 0.000 -0.000) 9.535 3.942 ( 19.147 0.000 -0.000) 19.147 3.979 ( 1.536 0.000 -0.000) 1.536 4.273 ( 0.093 0.000 -0.000) 0.093 4.822 ( -6.604 -0.000 0.000) 6.604 5.023 ( -6.308 -0.000 0.000) 6.308 5.218 ( 6.514 0.000 -0.000) 6.514 5.230 ( 11.914 0.000 -0.000) 11.914 5.735 ( 2.465 0.000 -0.000) 2.465 5.919 ( 11.226 0.000 -0.000) 11.226 5.992 ( 10.943 0.000 -0.000) 10.943 6.632 ( 20.375 0.000 -0.000) 20.375 6.714 ( 16.424 0.000 -0.000) 16.424 7.166 ( 4.892 0.000 -0.000) 4.892 7.720 ( -3.962 -0.000 0.000) 3.962 8.415 ( -19.762 -0.000 0.000) 19.762 10.057 ( 14.076 0.000 -0.000) 14.076 10.523 ( 9.891 0.000 -0.000) 9.891 14.369 ( -1.276 -0.000 0.000) 1.276 14.705 ( -14.350 -0.000 0.000) 14.350 ======================= Grid point 255 (70/77) ======================= q-point: (-0.67 -0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( -2.516 -4.869 -0.000) 5.481 1.280 ( -3.449 -11.953 -0.000) 12.441 1.395 ( 0.528 -4.887 -0.000) 4.916 1.501 ( -8.717 -13.840 -0.000) 16.356 1.646 ( 1.462 -8.941 -0.000) 9.060 1.885 ( -2.491 6.618 0.000) 7.071 2.137 ( 7.311 -15.873 -0.000) 17.476 2.223 ( 2.700 -18.268 -0.000) 18.466 2.248 ( 5.534 -15.301 -0.000) 16.271 2.941 ( -25.596 -19.119 0.000) 31.948 3.386 ( -0.981 -2.683 -0.000) 2.857 3.690 ( 3.824 -7.418 -0.000) 8.345 3.949 ( -3.362 1.372 0.000) 3.631 4.514 ( 17.927 -2.601 -0.000) 18.114 4.849 ( -7.822 5.060 0.000) 9.316 5.068 ( -5.262 6.202 0.000) 8.134 5.085 ( 5.623 -10.951 -0.000) 12.310 5.152 ( 6.596 -4.349 -0.000) 7.901 5.618 ( -3.211 -8.067 -0.000) 8.682 5.692 ( 3.438 -12.685 -0.000) 13.142 5.787 ( 3.721 -8.132 -0.000) 8.943 6.178 ( 0.048 -17.541 -0.000) 17.541 6.537 ( 7.540 -13.650 -0.000) 15.594 6.919 ( -5.898 -10.868 -0.000) 12.365 7.762 ( -0.773 1.395 0.000) 1.595 8.863 ( 7.107 14.492 0.000) 16.141 9.792 ( 2.672 -14.845 -0.000) 15.083 10.273 ( 10.156 -22.981 -0.000) 25.125 14.380 ( -1.712 1.692 0.000) 2.407 15.005 ( -9.334 22.735 0.000) 24.577 ======================= Grid point 258 (71/77) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 4.365 -4.365 -0.000) 6.173 1.059 ( 6.604 -6.604 -0.000) 9.339 1.291 ( 1.628 -1.628 -0.000) 2.302 1.353 ( 1.992 -1.992 -0.000) 2.817 1.548 ( 6.304 -6.304 -0.000) 8.915 1.916 ( -5.148 5.148 0.000) 7.280 2.023 ( 9.926 -9.926 -0.000) 14.038 2.076 ( 15.135 -15.135 -0.000) 21.404 2.187 ( 10.418 -10.418 -0.000) 14.733 2.396 ( -2.116 2.116 0.000) 2.992 3.345 ( -0.760 0.760 0.000) 1.075 3.654 ( 4.621 -4.621 -0.000) 6.536 3.926 ( -6.219 6.219 0.000) 8.795 4.749 ( 17.965 -17.965 -0.000) 25.406 4.806 ( -6.947 6.947 0.000) 9.825 4.963 ( 3.352 -3.352 -0.000) 4.740 5.080 ( -6.977 6.977 0.000) 9.867 5.275 ( 7.044 -7.044 -0.000) 9.962 5.392 ( 2.701 -2.701 -0.000) 3.820 5.606 ( 11.704 -11.704 -0.000) 16.553 5.782 ( 4.979 -4.979 -0.000) 7.041 5.997 ( 9.656 -9.656 -0.000) 13.656 6.458 ( 7.537 -7.537 -0.000) 10.659 6.682 ( 4.299 -4.299 -0.000) 6.079 7.765 ( -0.744 0.744 0.000) 1.052 9.148 ( -2.673 2.673 0.000) 3.780 9.617 ( 10.409 -10.409 -0.000) 14.721 10.115 ( 24.381 -24.381 -0.000) 34.480 14.378 ( -2.057 2.057 0.000) 2.909 15.162 ( -21.276 21.276 0.000) 30.089 ======================= Grid point 264 (72/77) ======================= q-point: ( 0.38 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( 3.026 0.000 -0.000) 3.026 1.353 ( 13.290 0.000 -0.000) 13.290 1.357 ( 4.844 0.000 -0.000) 4.844 1.618 ( 13.589 0.000 -0.000) 13.589 1.634 ( 9.180 0.000 -0.000) 9.180 1.903 ( -8.929 -0.000 0.000) 8.929 2.043 ( 18.238 0.000 -0.000) 18.238 2.180 ( 21.411 0.000 -0.000) 21.411 2.203 ( 20.175 0.000 -0.000) 20.175 3.400 ( 1.373 0.000 -0.000) 1.373 3.424 ( 13.059 0.000 -0.000) 13.059 3.487 ( 24.708 0.000 -0.000) 24.708 3.939 ( 0.597 0.000 -0.000) 0.597 4.323 ( -3.187 -0.000 0.000) 3.187 4.943 ( -5.160 -0.000 0.000) 5.160 5.021 ( 8.137 0.000 -0.000) 8.137 5.074 ( 7.252 0.000 -0.000) 7.252 5.114 ( -2.743 -0.000 0.000) 2.743 5.662 ( 4.337 0.000 -0.000) 4.337 5.664 ( 13.785 0.000 -0.000) 13.785 5.737 ( 13.471 0.000 -0.000) 13.471 6.216 ( 19.384 0.000 -0.000) 19.384 6.415 ( 12.827 0.000 -0.000) 12.827 6.982 ( 13.742 0.000 -0.000) 13.742 7.769 ( -0.990 -0.000 0.000) 0.990 8.781 ( -15.823 -0.000 0.000) 15.823 9.769 ( 13.723 0.000 -0.000) 13.723 10.163 ( 26.725 0.000 -0.000) 26.725 14.398 ( -1.405 -0.000 0.000) 1.405 15.106 ( -25.542 -0.000 0.000) 25.542 ======================= Grid point 292 (73/77) ======================= q-point: (-0.62 -0.38 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( -10.092 -16.909 -0.000) 19.692 0.997 ( -0.887 -14.293 -0.000) 14.320 1.275 ( 0.195 -5.754 -0.000) 5.757 1.285 ( 5.055 -7.314 -0.000) 8.891 1.455 ( 2.520 -9.233 -0.000) 9.571 1.797 ( 10.654 -16.432 -0.000) 19.584 1.847 ( 6.826 -17.567 -0.000) 18.846 1.890 ( 11.319 -15.924 -0.000) 19.537 2.052 ( -1.529 5.614 0.000) 5.818 2.593 ( -16.905 -13.871 0.000) 21.867 3.411 ( -4.935 6.001 0.000) 7.770 3.490 ( 13.796 -12.832 -0.000) 18.841 4.016 ( -0.568 5.728 0.000) 5.756 4.421 ( 8.461 -5.370 -0.000) 10.021 4.920 ( 1.870 -5.148 -0.000) 5.477 4.947 ( -6.391 4.448 0.000) 7.787 5.063 ( 10.416 -4.006 -0.000) 11.160 5.156 ( -0.453 1.955 0.000) 2.006 5.409 ( 6.526 -14.664 -0.000) 16.051 5.414 ( -2.852 -10.457 -0.000) 10.839 5.662 ( 6.263 -4.653 -0.000) 7.802 5.883 ( 1.686 -10.633 -0.000) 10.765 6.304 ( 7.888 -9.214 -0.000) 12.129 6.603 ( 2.939 -20.052 -0.000) 20.266 7.771 ( -0.005 -0.250 -0.000) 0.250 9.111 ( 4.366 9.672 0.000) 10.612 9.515 ( 0.830 -11.711 -0.000) 11.740 9.607 ( 22.302 -42.916 -0.000) 48.365 14.412 ( -1.193 1.412 0.000) 1.849 15.575 ( -17.015 32.459 0.000) 36.648 ======================= Grid point 298 (74/77) ======================= q-point: ( 0.42 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( 16.127 0.000 -0.000) 16.127 1.131 ( 5.855 0.000 -0.000) 5.855 1.189 ( 12.872 0.000 -0.000) 12.872 1.279 ( 19.550 0.000 -0.000) 19.550 1.435 ( 9.945 0.000 -0.000) 9.945 1.682 ( 15.498 0.000 -0.000) 15.498 1.716 ( 21.715 0.000 -0.000) 21.715 1.773 ( 21.080 0.000 -0.000) 21.080 2.080 ( -8.048 -0.000 0.000) 8.048 2.978 ( 23.576 0.000 -0.000) 23.576 3.131 ( 15.937 0.000 -0.000) 15.937 3.480 ( -10.487 -0.000 0.000) 10.487 3.996 ( -6.681 -0.000 0.000) 6.681 4.380 ( -2.779 -0.000 0.000) 2.779 4.896 ( 4.328 0.000 -0.000) 4.328 4.932 ( 6.015 0.000 -0.000) 6.015 5.036 ( -3.547 -0.000 0.000) 3.547 5.140 ( 0.069 0.000 -0.000) 0.069 5.348 ( 16.939 0.000 -0.000) 16.939 5.466 ( 12.458 0.000 -0.000) 12.458 5.572 ( 4.178 0.000 -0.000) 4.178 5.889 ( 11.591 0.000 -0.000) 11.591 6.191 ( 9.070 0.000 -0.000) 9.070 6.572 ( 26.959 0.000 -0.000) 26.959 7.771 ( 0.570 0.000 -0.000) 0.570 9.056 ( -10.975 -0.000 0.000) 10.975 9.350 ( 54.957 0.000 -0.000) 54.957 9.514 ( 10.727 0.000 -0.000) 10.727 14.424 ( -1.174 -0.000 0.000) 1.174 15.765 ( -38.703 -0.000 0.000) 38.703 ======================= Grid point 330 (75/77) ======================= q-point: ( 0.42 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( 5.519 -5.519 -0.000) 7.805 0.753 ( 7.712 -7.712 -0.000) 10.907 1.057 ( 14.513 -14.513 -0.000) 20.525 1.163 ( 9.181 -9.181 -0.000) 12.984 1.297 ( 5.333 -5.333 -0.000) 7.542 1.522 ( 12.749 -12.749 -0.000) 18.030 1.545 ( 7.827 -7.827 -0.000) 11.069 1.562 ( 12.424 -12.424 -0.000) 17.570 2.169 ( -4.470 4.470 0.000) 6.322 2.435 ( -0.169 0.169 0.000) 0.239 3.140 ( 21.308 -21.308 -0.000) 30.134 3.643 ( -15.660 15.660 0.000) 22.147 4.147 ( -4.120 4.120 0.000) 5.826 4.396 ( -5.814 5.814 0.000) 8.222 4.854 ( 1.818 -1.818 -0.000) 2.571 4.958 ( 7.036 -7.036 -0.000) 9.951 5.030 ( -3.613 3.613 0.000) 5.109 5.131 ( 10.954 -10.954 -0.000) 15.491 5.160 ( 1.373 -1.373 -0.000) 1.942 5.250 ( 4.228 -4.228 -0.000) 5.980 5.575 ( 4.382 -4.382 -0.000) 6.196 5.754 ( 2.038 -2.038 -0.000) 2.883 6.146 ( 21.661 -21.661 -0.000) 30.633 6.148 ( 6.604 -6.604 -0.000) 9.339 7.762 ( 0.468 -0.468 -0.000) 0.662 8.568 ( 53.548 -53.548 -0.000) 75.728 9.242 ( -1.856 1.856 0.000) 2.625 9.344 ( 3.419 -3.419 -0.000) 4.835 14.435 ( -0.820 0.820 0.000) 1.159 16.256 ( -30.458 30.458 0.000) 43.074 ======================= Grid point 333 (76/77) ======================= q-point: ( 0.46 0.54 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 14.329 0.000 -0.000) 14.329 0.825 ( 20.371 0.000 -0.000) 20.371 0.837 ( 22.188 0.000 -0.000) 22.188 0.855 ( 21.019 0.000 -0.000) 21.019 1.252 ( 7.098 0.000 -0.000) 7.098 1.364 ( 16.393 0.000 -0.000) 16.393 1.455 ( 1.871 0.000 -0.000) 1.871 1.476 ( 6.026 0.000 -0.000) 6.026 2.217 ( -4.950 -0.000 0.000) 4.950 2.582 ( 14.038 0.000 -0.000) 14.038 2.750 ( 21.209 0.000 -0.000) 21.209 3.878 ( -28.946 -0.000 0.000) 28.946 4.174 ( -7.210 -0.000 0.000) 7.210 4.524 ( -15.443 -0.000 0.000) 15.443 4.834 ( 3.388 0.000 -0.000) 3.388 4.835 ( 1.796 0.000 -0.000) 1.796 5.018 ( 13.420 0.000 -0.000) 13.420 5.091 ( -1.844 -0.000 0.000) 1.844 5.119 ( 2.054 0.000 -0.000) 2.054 5.227 ( 12.288 0.000 -0.000) 12.288 5.502 ( 2.480 0.000 -0.000) 2.480 5.766 ( -0.615 -0.000 0.000) 0.615 5.897 ( 35.869 0.000 -0.000) 35.869 6.048 ( 4.759 0.000 -0.000) 4.759 7.757 ( 0.611 0.000 -0.000) 0.611 7.883 ( 85.277 0.000 -0.000) 85.277 9.226 ( -5.607 -0.000 0.000) 5.607 9.343 ( 5.783 0.000 -0.000) 5.783 14.444 ( -0.682 -0.000 0.000) 0.682 16.612 ( -39.488 -0.000 0.000) 39.488 ======================= Grid point 369 (77/77) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( -0.000 -0.000 -0.000) 0.000 0.540 ( -0.000 -0.000 -0.000) 0.000 0.552 ( 0.000 0.000 0.000) 0.000 0.552 ( 0.000 0.000 0.000) 0.000 1.175 ( 0.000 0.000 0.000) 0.000 1.175 ( 0.000 0.000 0.000) 0.000 1.420 ( -0.000 -0.000 -0.000) 0.000 1.497 ( 0.000 0.000 0.000) 0.000 2.273 ( 0.000 0.000 0.000) 0.000 2.435 ( 0.000 0.000 0.000) 0.000 2.435 ( 0.000 0.000 0.000) 0.000 4.235 ( 0.000 0.000 0.000) 0.000 4.501 ( 0.000 0.000 0.000) 0.000 4.798 ( 0.000 0.000 0.000) 0.000 4.798 ( 0.000 0.000 0.000) 0.000 4.818 ( 0.000 0.000 0.000) 0.000 4.818 ( 0.000 0.000 0.000) 0.000 4.899 ( -0.000 -0.000 -0.000) 0.000 5.110 ( 0.000 0.000 0.000) 0.000 5.110 ( 0.000 0.000 0.000) 0.000 5.476 ( 0.000 0.000 0.000) 0.000 5.476 ( 0.000 0.000 0.000) 0.000 5.999 ( 0.000 0.000 0.000) 0.000 5.999 ( 0.000 0.000 0.000) 0.000 6.488 ( 0.000 0.000 0.000) 0.000 7.750 ( 0.000 0.000 0.000) 0.000 9.284 ( 0.000 0.000 0.000) 0.000 9.284 ( 0.000 0.000 0.000) 0.000 14.451 ( 0.000 0.000 0.000) 0.000 17.085 ( 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 3/17280 10.0 30.499 30.499 16.917 0.000 0.000 0.000 3/17280 20.0 8.839 8.839 3.522 0.000 0.000 0.000 3/17280 30.0 4.612 4.612 1.606 0.000 0.000 0.000 3/17280 40.0 2.972 2.972 0.969 0.000 0.000 0.000 3/17280 50.0 2.157 2.157 0.677 0.000 0.000 0.000 3/17280 60.0 1.691 1.691 0.518 0.000 0.000 0.000 3/17280 70.0 1.397 1.397 0.419 0.000 0.000 0.000 3/17280 80.0 1.196 1.196 0.353 0.000 0.000 0.000 3/17280 90.0 1.050 1.050 0.307 0.000 0.000 0.000 3/17280 100.0 0.940 0.940 0.272 0.000 0.000 0.000 3/17280 110.0 0.853 0.853 0.245 0.000 0.000 0.000 3/17280 120.0 0.782 0.782 0.223 0.000 0.000 0.000 3/17280 130.0 0.724 0.724 0.205 0.000 0.000 0.000 3/17280 140.0 0.674 0.674 0.190 0.000 0.000 0.000 3/17280 150.0 0.631 0.631 0.178 0.000 0.000 0.000 3/17280 160.0 0.594 0.594 0.167 0.000 0.000 0.000 3/17280 170.0 0.562 0.562 0.157 0.000 0.000 0.000 3/17280 180.0 0.533 0.533 0.149 0.000 0.000 0.000 3/17280 190.0 0.507 0.507 0.142 0.000 0.000 0.000 3/17280 200.0 0.483 0.483 0.135 0.000 0.000 0.000 3/17280 210.0 0.462 0.462 0.129 0.000 0.000 0.000 3/17280 220.0 0.442 0.442 0.123 0.000 0.000 0.000 3/17280 230.0 0.425 0.425 0.118 0.000 0.000 0.000 3/17280 240.0 0.408 0.408 0.114 0.000 0.000 0.000 3/17280 250.0 0.393 0.393 0.109 0.000 0.000 0.000 3/17280 260.0 0.379 0.379 0.105 0.000 0.000 0.000 3/17280 270.0 0.366 0.366 0.102 0.000 0.000 0.000 3/17280 280.0 0.354 0.354 0.098 0.000 0.000 0.000 3/17280 290.0 0.342 0.342 0.095 0.000 0.000 0.000 3/17280 300.0 0.332 0.332 0.092 0.000 0.000 0.000 3/17280 310.0 0.321 0.321 0.089 0.000 0.000 0.000 3/17280 320.0 0.312 0.312 0.087 0.000 0.000 0.000 3/17280 330.0 0.303 0.303 0.084 0.000 0.000 0.000 3/17280 340.0 0.295 0.295 0.082 0.000 0.000 0.000 3/17280 350.0 0.287 0.287 0.080 0.000 0.000 0.000 3/17280 360.0 0.279 0.279 0.078 0.000 0.000 0.000 3/17280 370.0 0.272 0.272 0.076 0.000 0.000 0.000 3/17280 380.0 0.265 0.265 0.074 0.000 0.000 0.000 3/17280 390.0 0.259 0.259 0.072 0.000 0.000 0.000 3/17280 400.0 0.253 0.253 0.070 0.000 0.000 0.000 3/17280 410.0 0.247 0.247 0.069 0.000 0.000 0.000 3/17280 420.0 0.241 0.241 0.067 0.000 0.000 0.000 3/17280 430.0 0.236 0.236 0.066 0.000 0.000 0.000 3/17280 440.0 0.230 0.230 0.064 0.000 0.000 0.000 3/17280 450.0 0.226 0.226 0.063 0.000 0.000 0.000 3/17280 460.0 0.221 0.221 0.061 0.000 0.000 0.000 3/17280 470.0 0.216 0.216 0.060 0.000 0.000 0.000 3/17280 480.0 0.212 0.212 0.059 0.000 0.000 0.000 3/17280 490.0 0.208 0.208 0.058 0.000 0.000 0.000 3/17280 500.0 0.204 0.204 0.057 0.000 0.000 0.000 3/17280 510.0 0.200 0.200 0.056 0.000 0.000 0.000 3/17280 520.0 0.196 0.196 0.055 0.000 0.000 0.000 3/17280 530.0 0.193 0.193 0.054 0.000 0.000 0.000 3/17280 540.0 0.189 0.189 0.053 0.000 0.000 0.000 3/17280 550.0 0.186 0.186 0.052 0.000 0.000 0.000 3/17280 560.0 0.183 0.183 0.051 0.000 0.000 0.000 3/17280 570.0 0.179 0.179 0.050 0.000 0.000 0.000 3/17280 580.0 0.176 0.176 0.049 0.000 0.000 0.000 3/17280 590.0 0.174 0.174 0.048 0.000 0.000 0.000 3/17280 600.0 0.171 0.171 0.047 0.000 0.000 0.000 3/17280 610.0 0.168 0.168 0.047 0.000 0.000 0.000 3/17280 620.0 0.165 0.165 0.046 0.000 0.000 0.000 3/17280 630.0 0.163 0.163 0.045 0.000 0.000 0.000 3/17280 640.0 0.160 0.160 0.045 0.000 0.000 0.000 3/17280 650.0 0.158 0.158 0.044 0.000 0.000 0.000 3/17280 660.0 0.156 0.156 0.043 0.000 0.000 0.000 3/17280 670.0 0.153 0.153 0.043 0.000 0.000 0.000 3/17280 680.0 0.151 0.151 0.042 0.000 0.000 0.000 3/17280 690.0 0.149 0.149 0.041 0.000 0.000 0.000 3/17280 700.0 0.147 0.147 0.041 0.000 0.000 0.000 3/17280 710.0 0.145 0.145 0.040 0.000 0.000 0.000 3/17280 720.0 0.143 0.143 0.040 0.000 0.000 0.000 3/17280 730.0 0.141 0.141 0.039 0.000 0.000 0.000 3/17280 740.0 0.139 0.139 0.039 0.000 0.000 0.000 3/17280 750.0 0.137 0.137 0.038 0.000 0.000 0.000 3/17280 760.0 0.135 0.135 0.038 0.000 0.000 0.000 3/17280 770.0 0.134 0.134 0.037 0.000 0.000 0.000 3/17280 780.0 0.132 0.132 0.037 0.000 0.000 0.000 3/17280 790.0 0.130 0.130 0.036 0.000 0.000 0.000 3/17280 800.0 0.129 0.129 0.036 0.000 0.000 0.000 3/17280 810.0 0.127 0.127 0.035 0.000 0.000 0.000 3/17280 820.0 0.126 0.126 0.035 0.000 0.000 0.000 3/17280 830.0 0.124 0.124 0.035 0.000 0.000 0.000 3/17280 840.0 0.123 0.123 0.034 0.000 0.000 0.000 3/17280 850.0 0.121 0.121 0.034 0.000 0.000 0.000 3/17280 860.0 0.120 0.120 0.033 0.000 0.000 0.000 3/17280 870.0 0.119 0.119 0.033 0.000 0.000 0.000 3/17280 880.0 0.117 0.117 0.033 0.000 0.000 0.000 3/17280 890.0 0.116 0.116 0.032 0.000 0.000 0.000 3/17280 900.0 0.115 0.115 0.032 0.000 0.000 0.000 3/17280 910.0 0.113 0.113 0.032 0.000 0.000 0.000 3/17280 920.0 0.112 0.112 0.031 0.000 0.000 0.000 3/17280 930.0 0.111 0.111 0.031 0.000 0.000 0.000 3/17280 940.0 0.110 0.110 0.031 0.000 0.000 0.000 3/17280 950.0 0.109 0.109 0.030 0.000 0.000 0.000 3/17280 960.0 0.108 0.108 0.030 0.000 0.000 0.000 3/17280 970.0 0.106 0.106 0.030 0.000 0.000 0.000 3/17280 980.0 0.105 0.105 0.029 0.000 0.000 0.000 3/17280 990.0 0.104 0.104 0.029 0.000 0.000 0.000 3/17280 1000.0 0.103 0.103 0.029 0.000 0.000 0.000 3/17280 Thermal conductivity related properties were written into "kappa-m21224.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 14:24:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|