----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:18:33]------------------------- 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_1/a (88) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.462923300000000 3.462923300000000 7.578616655000000 b 3.462923300000000 -3.462923300000000 7.578616655000000 c 3.462923300000000 3.462923300000000 -7.578616655000000 Atomic positions (fractional): *1 Cl 0.25827429721966 0.33187595507076 0.41420251708042 35.453 2 Cl 0.08187595507076 0.16767343799034 0.57360165785110 35.453 3 Cl 0.49172570278034 0.91812404492924 0.08579748291958 35.453 4 Cl 0.15592821986076 0.74172570278034 0.07360165785110 35.453 5 Cl 0.59407178013924 0.50827429721966 0.42639834214890 35.453 6 Cl 0.83232656200966 0.40592821986076 0.91420251708042 35.453 7 Cl 0.66812404492924 0.08232656200966 0.92639834214890 35.453 8 Cl 0.91767343799034 0.84407178013924 0.58579748291958 35.453 *9 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 10 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 *11 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 12 Tl 0.75000000000000 0.25000000000000 0.50000000000000 204.383 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.925846600000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.925846600000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.157233310000001 Atomic positions (fractional): *1 Cl 0.24390208746576 0.17030042961466 0.08797386760500 35.453 > 1 2 Cl 0.82969957038534 0.74390208746576 0.33797386760500 35.453 > 2 3 Cl 0.75609791253424 0.32969957038534 0.16202613239500 35.453 > 3 4 Cl 0.32969957038534 0.74390208746576 0.41202613239500 35.453 > 4 5 Cl 0.17030042961466 0.25609791253424 0.33797386760500 35.453 > 5 6 Cl 0.24390208746576 0.67030042961466 0.16202613239500 35.453 > 6 7 Cl 0.67030042961466 0.25609791253424 0.41202613239500 35.453 > 7 8 Cl 0.75609791253424 0.82969957038534 0.08797386760500 35.453 > 8 9 Cl 0.74390208746576 0.67030042961466 0.58797386760500 35.453 > 1 10 Cl 0.32969957038534 0.24390208746576 0.83797386760500 35.453 > 2 11 Cl 0.25609791253424 0.82969957038534 0.66202613239500 35.453 > 3 12 Cl 0.82969957038534 0.24390208746576 0.91202613239500 35.453 > 4 13 Cl 0.67030042961466 0.75609791253424 0.83797386760500 35.453 > 5 14 Cl 0.74390208746576 0.17030042961466 0.66202613239500 35.453 > 6 15 Cl 0.17030042961466 0.75609791253424 0.91202613239500 35.453 > 7 16 Cl 0.25609791253424 0.32969957038534 0.58797386760500 35.453 > 8 *17 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 9 18 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 10 19 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 9 20 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 10 *21 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 11 22 Tl 0.00000000000000 0.50000000000000 0.25000000000000 204.383 > 12 23 Tl 0.50000000000000 0.50000000000000 0.50000000000000 204.383 > 11 24 Tl 0.50000000000000 0.00000000000000 0.75000000000000 204.383 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.851693200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.851693200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.157233310000001 Atomic positions (fractional): *1 Cl 0.12195104373288 0.08515021480733 0.08797386760500 35.453 > 1 2 Cl 0.62195104373288 0.08515021480733 0.08797386760500 35.453 > 1 3 Cl 0.12195104373288 0.58515021480733 0.08797386760500 35.453 > 1 4 Cl 0.62195104373288 0.58515021480733 0.08797386760500 35.453 > 1 5 Cl 0.41484978519267 0.37195104373288 0.33797386760500 35.453 > 2 6 Cl 0.91484978519267 0.37195104373288 0.33797386760500 35.453 > 2 7 Cl 0.41484978519267 0.87195104373288 0.33797386760500 35.453 > 2 8 Cl 0.91484978519267 0.87195104373288 0.33797386760500 35.453 > 2 9 Cl 0.37804895626712 0.16484978519267 0.16202613239500 35.453 > 3 10 Cl 0.87804895626712 0.16484978519267 0.16202613239500 35.453 > 3 11 Cl 0.37804895626712 0.66484978519267 0.16202613239500 35.453 > 3 12 Cl 0.87804895626712 0.66484978519267 0.16202613239500 35.453 > 3 13 Cl 0.16484978519267 0.37195104373288 0.41202613239500 35.453 > 4 14 Cl 0.66484978519267 0.37195104373288 0.41202613239500 35.453 > 4 15 Cl 0.16484978519267 0.87195104373288 0.41202613239500 35.453 > 4 16 Cl 0.66484978519267 0.87195104373288 0.41202613239500 35.453 > 4 17 Cl 0.08515021480733 0.12804895626712 0.33797386760500 35.453 > 5 18 Cl 0.58515021480733 0.12804895626712 0.33797386760500 35.453 > 5 19 Cl 0.08515021480733 0.62804895626712 0.33797386760500 35.453 > 5 20 Cl 0.58515021480733 0.62804895626712 0.33797386760500 35.453 > 5 21 Cl 0.12195104373288 0.33515021480733 0.16202613239500 35.453 > 6 22 Cl 0.62195104373288 0.33515021480733 0.16202613239500 35.453 > 6 23 Cl 0.12195104373288 0.83515021480733 0.16202613239500 35.453 > 6 24 Cl 0.62195104373288 0.83515021480733 0.16202613239500 35.453 > 6 25 Cl 0.33515021480733 0.12804895626712 0.41202613239500 35.453 > 7 26 Cl 0.83515021480733 0.12804895626712 0.41202613239500 35.453 > 7 27 Cl 0.33515021480733 0.62804895626712 0.41202613239500 35.453 > 7 28 Cl 0.83515021480733 0.62804895626712 0.41202613239500 35.453 > 7 29 Cl 0.37804895626712 0.41484978519267 0.08797386760500 35.453 > 8 30 Cl 0.87804895626712 0.41484978519267 0.08797386760500 35.453 > 8 31 Cl 0.37804895626712 0.91484978519267 0.08797386760500 35.453 > 8 32 Cl 0.87804895626712 0.91484978519267 0.08797386760500 35.453 > 8 33 Cl 0.37195104373288 0.33515021480733 0.58797386760500 35.453 > 1 34 Cl 0.87195104373288 0.33515021480733 0.58797386760500 35.453 > 1 35 Cl 0.37195104373288 0.83515021480733 0.58797386760500 35.453 > 1 36 Cl 0.87195104373288 0.83515021480733 0.58797386760500 35.453 > 1 37 Cl 0.16484978519267 0.12195104373288 0.83797386760500 35.453 > 2 38 Cl 0.66484978519267 0.12195104373288 0.83797386760500 35.453 > 2 39 Cl 0.16484978519267 0.62195104373288 0.83797386760500 35.453 > 2 40 Cl 0.66484978519267 0.62195104373288 0.83797386760500 35.453 > 2 41 Cl 0.12804895626712 0.41484978519267 0.66202613239500 35.453 > 3 42 Cl 0.62804895626712 0.41484978519267 0.66202613239500 35.453 > 3 43 Cl 0.12804895626712 0.91484978519267 0.66202613239500 35.453 > 3 44 Cl 0.62804895626712 0.91484978519267 0.66202613239500 35.453 > 3 45 Cl 0.41484978519267 0.12195104373288 0.91202613239500 35.453 > 4 46 Cl 0.91484978519267 0.12195104373288 0.91202613239500 35.453 > 4 47 Cl 0.41484978519267 0.62195104373288 0.91202613239500 35.453 > 4 48 Cl 0.91484978519267 0.62195104373288 0.91202613239500 35.453 > 4 49 Cl 0.33515021480733 0.37804895626712 0.83797386760500 35.453 > 5 50 Cl 0.83515021480733 0.37804895626712 0.83797386760500 35.453 > 5 51 Cl 0.33515021480733 0.87804895626712 0.83797386760500 35.453 > 5 52 Cl 0.83515021480733 0.87804895626712 0.83797386760500 35.453 > 5 53 Cl 0.37195104373288 0.08515021480733 0.66202613239500 35.453 > 6 54 Cl 0.87195104373288 0.08515021480733 0.66202613239500 35.453 > 6 55 Cl 0.37195104373288 0.58515021480733 0.66202613239500 35.453 > 6 56 Cl 0.87195104373288 0.58515021480733 0.66202613239500 35.453 > 6 57 Cl 0.08515021480733 0.37804895626712 0.91202613239500 35.453 > 7 58 Cl 0.58515021480733 0.37804895626712 0.91202613239500 35.453 > 7 59 Cl 0.08515021480733 0.87804895626712 0.91202613239500 35.453 > 7 60 Cl 0.58515021480733 0.87804895626712 0.91202613239500 35.453 > 7 61 Cl 0.12804895626712 0.16484978519267 0.58797386760500 35.453 > 8 62 Cl 0.62804895626712 0.16484978519267 0.58797386760500 35.453 > 8 63 Cl 0.12804895626712 0.66484978519267 0.58797386760500 35.453 > 8 64 Cl 0.62804895626712 0.66484978519267 0.58797386760500 35.453 > 8 *65 K 0.25000000000000 0.00000000000000 0.25000000000000 39.098 > 9 66 K 0.75000000000000 0.00000000000000 0.25000000000000 39.098 > 9 67 K 0.25000000000000 0.50000000000000 0.25000000000000 39.098 > 9 68 K 0.75000000000000 0.50000000000000 0.25000000000000 39.098 > 9 69 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 10 70 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 10 71 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 10 72 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 10 73 K 0.00000000000000 0.25000000000000 0.75000000000000 39.098 > 9 74 K 0.50000000000000 0.25000000000000 0.75000000000000 39.098 > 9 75 K 0.00000000000000 0.75000000000000 0.75000000000000 39.098 > 9 76 K 0.50000000000000 0.75000000000000 0.75000000000000 39.098 > 9 77 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 10 78 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 10 79 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 10 80 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 10 *81 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 11 82 Tl 0.50000000000000 0.00000000000000 0.00000000000000 204.383 > 11 83 Tl 0.00000000000000 0.50000000000000 0.00000000000000 204.383 > 11 84 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 > 11 85 Tl 0.00000000000000 0.25000000000000 0.25000000000000 204.383 > 12 86 Tl 0.50000000000000 0.25000000000000 0.25000000000000 204.383 > 12 87 Tl 0.00000000000000 0.75000000000000 0.25000000000000 204.383 > 12 88 Tl 0.50000000000000 0.75000000000000 0.25000000000000 204.383 > 12 89 Tl 0.25000000000000 0.25000000000000 0.50000000000000 204.383 > 11 90 Tl 0.75000000000000 0.25000000000000 0.50000000000000 204.383 > 11 91 Tl 0.25000000000000 0.75000000000000 0.50000000000000 204.383 > 11 92 Tl 0.75000000000000 0.75000000000000 0.50000000000000 204.383 > 11 93 Tl 0.25000000000000 0.00000000000000 0.75000000000000 204.383 > 12 94 Tl 0.75000000000000 0.00000000000000 0.75000000000000 204.383 > 12 95 Tl 0.25000000000000 0.50000000000000 0.75000000000000 204.383 > 12 96 Tl 0.75000000000000 0.50000000000000 0.75000000000000 204.383 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1197929 -0.0000023 0.0000000 0.0000023 3.1197929 0.0000000 0.0000000 0.0000000 3.0693449 -------------------------- Born effective charges -------------------------- 1 Cl -1.1265026 -0.3564760 -0.3347172 -0.3421958 -0.9154373 -0.2355671 -0.4349699 -0.2220067 -1.0592865 2 Cl -0.9154373 0.3421958 0.2355671 0.3564760 -1.1265026 -0.3347172 0.2220067 -0.4349699 -1.0592865 3 Cl -1.1265026 -0.3564760 -0.3347172 -0.3421958 -0.9154373 -0.2355671 -0.4349699 -0.2220067 -1.0592865 4 Cl -0.9154373 0.3421958 -0.2355671 0.3564760 -1.1265026 0.3347172 -0.2220067 0.4349699 -1.0592865 5 Cl -0.9154373 0.3421958 -0.2355671 0.3564760 -1.1265026 0.3347172 -0.2220067 0.4349699 -1.0592865 6 Cl -1.1265026 -0.3564760 0.3347172 -0.3421958 -0.9154373 0.2355671 0.4349699 0.2220067 -1.0592865 7 Cl -0.9154373 0.3421958 0.2355671 0.3564760 -1.1265026 -0.3347172 0.2220067 -0.4349699 -1.0592865 8 Cl -1.1265026 -0.3564760 0.3347172 -0.3421958 -0.9154373 0.2355671 0.4349699 0.2220067 -1.0592865 9 K 1.3687578 -0.0841815 0.0000000 0.0841815 1.3687578 -0.0000000 -0.0000000 0.0000000 1.2682100 10 K 1.3687578 -0.0841815 0.0000000 0.0841815 1.3687578 -0.0000000 -0.0000000 0.0000000 1.2682100 11 Tl 2.7151221 0.1127419 0.0000000 -0.1127419 2.7151221 -0.0000000 -0.0000000 0.0000000 2.9689359 12 Tl 2.7151221 0.1127419 0.0000000 -0.1127419 2.7151221 -0.0000000 -0.0000000 0.0000000 2.9689359 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 6624/6624 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 696 Number of blocks in projector: 696 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 146 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 92 Use standard eigh solver. Tree of FC basis block matrices: - (696, 682), data: False |-- (92, 89), data: True |-- (146, 143), data: True |-- (178, 174), data: True |-- (280, 276), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 240 - Time: 0.619 Solver_block: 200 / 240 - Time: 0.628 Solver_block: 240 / 240 - Time: 0.406 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.759 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 288/288 Permutation basis: 6624/6624 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 696 Number of blocks in projector: 696 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 146 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 92 Use standard eigh solver. Tree of FC basis block matrices: - (696, 682), data: False |-- (92, 89), data: True |-- (146, 143), data: True |-- (178, 174), data: True |-- (280, 276), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:18:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:18:48]------------------------- 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_1/a (88) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.462923300000000 3.462923300000000 7.578616655000000 b 3.462923300000000 -3.462923300000000 7.578616655000000 c 3.462923300000000 3.462923300000000 -7.578616655000000 Atomic positions (fractional): 1 Cl 0.25827429721966 0.33187595507076 0.41420251708042 35.453 2 Cl 0.08187595507076 0.16767343799034 0.57360165785110 35.453 3 Cl 0.49172570278034 0.91812404492924 0.08579748291958 35.453 4 Cl 0.15592821986076 0.74172570278034 0.07360165785110 35.453 5 Cl 0.59407178013924 0.50827429721966 0.42639834214890 35.453 6 Cl 0.83232656200966 0.40592821986076 0.91420251708042 35.453 7 Cl 0.66812404492924 0.08232656200966 0.92639834214890 35.453 8 Cl 0.91767343799034 0.84407178013924 0.58579748291958 35.453 9 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 10 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 11 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 12 Tl 0.75000000000000 0.25000000000000 0.50000000000000 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.851693200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.851693200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.157233310000001 Atomic positions (fractional): 1 Cl 0.12195104373288 0.08515021480733 0.08797386760500 35.453 > 1 2 Cl 0.62195104373288 0.08515021480733 0.08797386760500 35.453 > 1 3 Cl 0.12195104373288 0.58515021480733 0.08797386760500 35.453 > 1 4 Cl 0.62195104373288 0.58515021480733 0.08797386760500 35.453 > 1 5 Cl 0.41484978519267 0.37195104373288 0.33797386760500 35.453 > 5 6 Cl 0.91484978519267 0.37195104373288 0.33797386760500 35.453 > 5 7 Cl 0.41484978519267 0.87195104373288 0.33797386760500 35.453 > 5 8 Cl 0.91484978519267 0.87195104373288 0.33797386760500 35.453 > 5 9 Cl 0.37804895626712 0.16484978519267 0.16202613239500 35.453 > 9 10 Cl 0.87804895626712 0.16484978519267 0.16202613239500 35.453 > 9 11 Cl 0.37804895626712 0.66484978519267 0.16202613239500 35.453 > 9 12 Cl 0.87804895626712 0.66484978519267 0.16202613239500 35.453 > 9 13 Cl 0.16484978519267 0.37195104373288 0.41202613239500 35.453 > 13 14 Cl 0.66484978519267 0.37195104373288 0.41202613239500 35.453 > 13 15 Cl 0.16484978519267 0.87195104373288 0.41202613239500 35.453 > 13 16 Cl 0.66484978519267 0.87195104373288 0.41202613239500 35.453 > 13 17 Cl 0.08515021480733 0.12804895626712 0.33797386760500 35.453 > 17 18 Cl 0.58515021480733 0.12804895626712 0.33797386760500 35.453 > 17 19 Cl 0.08515021480733 0.62804895626712 0.33797386760500 35.453 > 17 20 Cl 0.58515021480733 0.62804895626712 0.33797386760500 35.453 > 17 21 Cl 0.12195104373288 0.33515021480733 0.16202613239500 35.453 > 21 22 Cl 0.62195104373288 0.33515021480733 0.16202613239500 35.453 > 21 23 Cl 0.12195104373288 0.83515021480733 0.16202613239500 35.453 > 21 24 Cl 0.62195104373288 0.83515021480733 0.16202613239500 35.453 > 21 25 Cl 0.33515021480733 0.12804895626712 0.41202613239500 35.453 > 25 26 Cl 0.83515021480733 0.12804895626712 0.41202613239500 35.453 > 25 27 Cl 0.33515021480733 0.62804895626712 0.41202613239500 35.453 > 25 28 Cl 0.83515021480733 0.62804895626712 0.41202613239500 35.453 > 25 29 Cl 0.37804895626712 0.41484978519267 0.08797386760500 35.453 > 29 30 Cl 0.87804895626712 0.41484978519267 0.08797386760500 35.453 > 29 31 Cl 0.37804895626712 0.91484978519267 0.08797386760500 35.453 > 29 32 Cl 0.87804895626712 0.91484978519267 0.08797386760500 35.453 > 29 33 Cl 0.37195104373288 0.33515021480733 0.58797386760500 35.453 > 1 34 Cl 0.87195104373288 0.33515021480733 0.58797386760500 35.453 > 1 35 Cl 0.37195104373288 0.83515021480733 0.58797386760500 35.453 > 1 36 Cl 0.87195104373288 0.83515021480733 0.58797386760500 35.453 > 1 37 Cl 0.16484978519267 0.12195104373288 0.83797386760500 35.453 > 5 38 Cl 0.66484978519267 0.12195104373288 0.83797386760500 35.453 > 5 39 Cl 0.16484978519267 0.62195104373288 0.83797386760500 35.453 > 5 40 Cl 0.66484978519267 0.62195104373288 0.83797386760500 35.453 > 5 41 Cl 0.12804895626712 0.41484978519267 0.66202613239500 35.453 > 9 42 Cl 0.62804895626712 0.41484978519267 0.66202613239500 35.453 > 9 43 Cl 0.12804895626712 0.91484978519267 0.66202613239500 35.453 > 9 44 Cl 0.62804895626712 0.91484978519267 0.66202613239500 35.453 > 9 45 Cl 0.41484978519267 0.12195104373288 0.91202613239500 35.453 > 13 46 Cl 0.91484978519267 0.12195104373288 0.91202613239500 35.453 > 13 47 Cl 0.41484978519267 0.62195104373288 0.91202613239500 35.453 > 13 48 Cl 0.91484978519267 0.62195104373288 0.91202613239500 35.453 > 13 49 Cl 0.33515021480733 0.37804895626712 0.83797386760500 35.453 > 17 50 Cl 0.83515021480733 0.37804895626712 0.83797386760500 35.453 > 17 51 Cl 0.33515021480733 0.87804895626712 0.83797386760500 35.453 > 17 52 Cl 0.83515021480733 0.87804895626712 0.83797386760500 35.453 > 17 53 Cl 0.37195104373288 0.08515021480733 0.66202613239500 35.453 > 21 54 Cl 0.87195104373288 0.08515021480733 0.66202613239500 35.453 > 21 55 Cl 0.37195104373288 0.58515021480733 0.66202613239500 35.453 > 21 56 Cl 0.87195104373288 0.58515021480733 0.66202613239500 35.453 > 21 57 Cl 0.08515021480733 0.37804895626712 0.91202613239500 35.453 > 25 58 Cl 0.58515021480733 0.37804895626712 0.91202613239500 35.453 > 25 59 Cl 0.08515021480733 0.87804895626712 0.91202613239500 35.453 > 25 60 Cl 0.58515021480733 0.87804895626712 0.91202613239500 35.453 > 25 61 Cl 0.12804895626712 0.16484978519267 0.58797386760500 35.453 > 29 62 Cl 0.62804895626712 0.16484978519267 0.58797386760500 35.453 > 29 63 Cl 0.12804895626712 0.66484978519267 0.58797386760500 35.453 > 29 64 Cl 0.62804895626712 0.66484978519267 0.58797386760500 35.453 > 29 65 K 0.25000000000000 0.00000000000000 0.25000000000000 39.098 > 65 66 K 0.75000000000000 0.00000000000000 0.25000000000000 39.098 > 65 67 K 0.25000000000000 0.50000000000000 0.25000000000000 39.098 > 65 68 K 0.75000000000000 0.50000000000000 0.25000000000000 39.098 > 65 69 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 69 70 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 69 71 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 69 72 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 69 73 K 0.00000000000000 0.25000000000000 0.75000000000000 39.098 > 65 74 K 0.50000000000000 0.25000000000000 0.75000000000000 39.098 > 65 75 K 0.00000000000000 0.75000000000000 0.75000000000000 39.098 > 65 76 K 0.50000000000000 0.75000000000000 0.75000000000000 39.098 > 65 77 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 69 78 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 69 79 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 69 80 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 69 81 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 81 82 Tl 0.50000000000000 0.00000000000000 0.00000000000000 204.383 > 81 83 Tl 0.00000000000000 0.50000000000000 0.00000000000000 204.383 > 81 84 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 > 81 85 Tl 0.00000000000000 0.25000000000000 0.25000000000000 204.383 > 85 86 Tl 0.50000000000000 0.25000000000000 0.25000000000000 204.383 > 85 87 Tl 0.00000000000000 0.75000000000000 0.25000000000000 204.383 > 85 88 Tl 0.50000000000000 0.75000000000000 0.25000000000000 204.383 > 85 89 Tl 0.25000000000000 0.25000000000000 0.50000000000000 204.383 > 81 90 Tl 0.75000000000000 0.25000000000000 0.50000000000000 204.383 > 81 91 Tl 0.25000000000000 0.75000000000000 0.50000000000000 204.383 > 81 92 Tl 0.75000000000000 0.75000000000000 0.50000000000000 204.383 > 81 93 Tl 0.25000000000000 0.00000000000000 0.75000000000000 204.383 > 85 94 Tl 0.75000000000000 0.00000000000000 0.75000000000000 204.383 > 85 95 Tl 0.25000000000000 0.50000000000000 0.75000000000000 204.383 > 85 96 Tl 0.75000000000000 0.50000000000000 0.75000000000000 204.383 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1197929 -0.0000023 0.0000000 0.0000023 3.1197929 0.0000000 0.0000000 0.0000000 3.0693449 -------------------------- Born effective charges -------------------------- 1 Cl -1.1265026 -0.3564760 -0.3347172 -0.3421958 -0.9154373 -0.2355671 -0.4349699 -0.2220067 -1.0592865 2 Cl -0.9154373 0.3421958 0.2355671 0.3564760 -1.1265026 -0.3347172 0.2220067 -0.4349699 -1.0592865 3 Cl -1.1265026 -0.3564760 -0.3347172 -0.3421958 -0.9154373 -0.2355671 -0.4349699 -0.2220067 -1.0592865 4 Cl -0.9154373 0.3421958 -0.2355671 0.3564760 -1.1265026 0.3347172 -0.2220067 0.4349699 -1.0592865 5 Cl -0.9154373 0.3421958 -0.2355671 0.3564760 -1.1265026 0.3347172 -0.2220067 0.4349699 -1.0592865 6 Cl -1.1265026 -0.3564760 0.3347172 -0.3421958 -0.9154373 0.2355671 0.4349699 0.2220067 -1.0592865 7 Cl -0.9154373 0.3421958 0.2355671 0.3564760 -1.1265026 -0.3347172 0.2220067 -0.4349699 -1.0592865 8 Cl -1.1265026 -0.3564760 0.3347172 -0.3421958 -0.9154373 0.2355671 0.4349699 0.2220067 -1.0592865 9 K 1.3687578 -0.0841815 0.0000000 0.0841815 1.3687578 -0.0000000 -0.0000000 0.0000000 1.2682100 10 K 1.3687578 -0.0841815 0.0000000 0.0841815 1.3687578 -0.0000000 -0.0000000 0.0000000 1.2682100 11 Tl 2.7151221 0.1127419 0.0000000 -0.1127419 2.7151221 -0.0000000 -0.0000000 0.0000000 2.9689359 12 Tl 2.7151221 0.1127419 0.0000000 -0.1127419 2.7151221 -0.0000000 -0.0000000 0.0000000 2.9689359 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, 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[ 81, 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: 0.00000001 (xzx) 0.00000001 (xzx) 0.00000001 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (yx) 0.00000001 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:18:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:18:58]------------------------- 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_1/a (88) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.462923300000000 3.462923300000000 7.578616655000000 b 3.462923300000000 -3.462923300000000 7.578616655000000 c 3.462923300000000 3.462923300000000 -7.578616655000000 Atomic positions (fractional): 1 Cl 0.25827429721966 0.33187595507076 0.41420251708042 35.453 2 Cl 0.08187595507076 0.16767343799034 0.57360165785110 35.453 3 Cl 0.49172570278034 0.91812404492924 0.08579748291958 35.453 4 Cl 0.15592821986076 0.74172570278034 0.07360165785110 35.453 5 Cl 0.59407178013924 0.50827429721966 0.42639834214890 35.453 6 Cl 0.83232656200966 0.40592821986076 0.91420251708042 35.453 7 Cl 0.66812404492924 0.08232656200966 0.92639834214890 35.453 8 Cl 0.91767343799034 0.84407178013924 0.58579748291958 35.453 9 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 10 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 11 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 12 Tl 0.75000000000000 0.25000000000000 0.50000000000000 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.851693200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.851693200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.157233310000001 Atomic positions (fractional): 1 Cl 0.12195104373288 0.08515021480733 0.08797386760500 35.453 > 1 2 Cl 0.62195104373288 0.08515021480733 0.08797386760500 35.453 > 1 3 Cl 0.12195104373288 0.58515021480733 0.08797386760500 35.453 > 1 4 Cl 0.62195104373288 0.58515021480733 0.08797386760500 35.453 > 1 5 Cl 0.41484978519267 0.37195104373288 0.33797386760500 35.453 > 5 6 Cl 0.91484978519267 0.37195104373288 0.33797386760500 35.453 > 5 7 Cl 0.41484978519267 0.87195104373288 0.33797386760500 35.453 > 5 8 Cl 0.91484978519267 0.87195104373288 0.33797386760500 35.453 > 5 9 Cl 0.37804895626712 0.16484978519267 0.16202613239500 35.453 > 9 10 Cl 0.87804895626712 0.16484978519267 0.16202613239500 35.453 > 9 11 Cl 0.37804895626712 0.66484978519267 0.16202613239500 35.453 > 9 12 Cl 0.87804895626712 0.66484978519267 0.16202613239500 35.453 > 9 13 Cl 0.16484978519267 0.37195104373288 0.41202613239500 35.453 > 13 14 Cl 0.66484978519267 0.37195104373288 0.41202613239500 35.453 > 13 15 Cl 0.16484978519267 0.87195104373288 0.41202613239500 35.453 > 13 16 Cl 0.66484978519267 0.87195104373288 0.41202613239500 35.453 > 13 17 Cl 0.08515021480733 0.12804895626712 0.33797386760500 35.453 > 17 18 Cl 0.58515021480733 0.12804895626712 0.33797386760500 35.453 > 17 19 Cl 0.08515021480733 0.62804895626712 0.33797386760500 35.453 > 17 20 Cl 0.58515021480733 0.62804895626712 0.33797386760500 35.453 > 17 21 Cl 0.12195104373288 0.33515021480733 0.16202613239500 35.453 > 21 22 Cl 0.62195104373288 0.33515021480733 0.16202613239500 35.453 > 21 23 Cl 0.12195104373288 0.83515021480733 0.16202613239500 35.453 > 21 24 Cl 0.62195104373288 0.83515021480733 0.16202613239500 35.453 > 21 25 Cl 0.33515021480733 0.12804895626712 0.41202613239500 35.453 > 25 26 Cl 0.83515021480733 0.12804895626712 0.41202613239500 35.453 > 25 27 Cl 0.33515021480733 0.62804895626712 0.41202613239500 35.453 > 25 28 Cl 0.83515021480733 0.62804895626712 0.41202613239500 35.453 > 25 29 Cl 0.37804895626712 0.41484978519267 0.08797386760500 35.453 > 29 30 Cl 0.87804895626712 0.41484978519267 0.08797386760500 35.453 > 29 31 Cl 0.37804895626712 0.91484978519267 0.08797386760500 35.453 > 29 32 Cl 0.87804895626712 0.91484978519267 0.08797386760500 35.453 > 29 33 Cl 0.37195104373288 0.33515021480733 0.58797386760500 35.453 > 1 34 Cl 0.87195104373288 0.33515021480733 0.58797386760500 35.453 > 1 35 Cl 0.37195104373288 0.83515021480733 0.58797386760500 35.453 > 1 36 Cl 0.87195104373288 0.83515021480733 0.58797386760500 35.453 > 1 37 Cl 0.16484978519267 0.12195104373288 0.83797386760500 35.453 > 5 38 Cl 0.66484978519267 0.12195104373288 0.83797386760500 35.453 > 5 39 Cl 0.16484978519267 0.62195104373288 0.83797386760500 35.453 > 5 40 Cl 0.66484978519267 0.62195104373288 0.83797386760500 35.453 > 5 41 Cl 0.12804895626712 0.41484978519267 0.66202613239500 35.453 > 9 42 Cl 0.62804895626712 0.41484978519267 0.66202613239500 35.453 > 9 43 Cl 0.12804895626712 0.91484978519267 0.66202613239500 35.453 > 9 44 Cl 0.62804895626712 0.91484978519267 0.66202613239500 35.453 > 9 45 Cl 0.41484978519267 0.12195104373288 0.91202613239500 35.453 > 13 46 Cl 0.91484978519267 0.12195104373288 0.91202613239500 35.453 > 13 47 Cl 0.41484978519267 0.62195104373288 0.91202613239500 35.453 > 13 48 Cl 0.91484978519267 0.62195104373288 0.91202613239500 35.453 > 13 49 Cl 0.33515021480733 0.37804895626712 0.83797386760500 35.453 > 17 50 Cl 0.83515021480733 0.37804895626712 0.83797386760500 35.453 > 17 51 Cl 0.33515021480733 0.87804895626712 0.83797386760500 35.453 > 17 52 Cl 0.83515021480733 0.87804895626712 0.83797386760500 35.453 > 17 53 Cl 0.37195104373288 0.08515021480733 0.66202613239500 35.453 > 21 54 Cl 0.87195104373288 0.08515021480733 0.66202613239500 35.453 > 21 55 Cl 0.37195104373288 0.58515021480733 0.66202613239500 35.453 > 21 56 Cl 0.87195104373288 0.58515021480733 0.66202613239500 35.453 > 21 57 Cl 0.08515021480733 0.37804895626712 0.91202613239500 35.453 > 25 58 Cl 0.58515021480733 0.37804895626712 0.91202613239500 35.453 > 25 59 Cl 0.08515021480733 0.87804895626712 0.91202613239500 35.453 > 25 60 Cl 0.58515021480733 0.87804895626712 0.91202613239500 35.453 > 25 61 Cl 0.12804895626712 0.16484978519267 0.58797386760500 35.453 > 29 62 Cl 0.62804895626712 0.16484978519267 0.58797386760500 35.453 > 29 63 Cl 0.12804895626712 0.66484978519267 0.58797386760500 35.453 > 29 64 Cl 0.62804895626712 0.66484978519267 0.58797386760500 35.453 > 29 65 K 0.25000000000000 0.00000000000000 0.25000000000000 39.098 > 65 66 K 0.75000000000000 0.00000000000000 0.25000000000000 39.098 > 65 67 K 0.25000000000000 0.50000000000000 0.25000000000000 39.098 > 65 68 K 0.75000000000000 0.50000000000000 0.25000000000000 39.098 > 65 69 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 69 70 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 69 71 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 69 72 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 69 73 K 0.00000000000000 0.25000000000000 0.75000000000000 39.098 > 65 74 K 0.50000000000000 0.25000000000000 0.75000000000000 39.098 > 65 75 K 0.00000000000000 0.75000000000000 0.75000000000000 39.098 > 65 76 K 0.50000000000000 0.75000000000000 0.75000000000000 39.098 > 65 77 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 69 78 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 69 79 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 69 80 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 69 81 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 81 82 Tl 0.50000000000000 0.00000000000000 0.00000000000000 204.383 > 81 83 Tl 0.00000000000000 0.50000000000000 0.00000000000000 204.383 > 81 84 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 > 81 85 Tl 0.00000000000000 0.25000000000000 0.25000000000000 204.383 > 85 86 Tl 0.50000000000000 0.25000000000000 0.25000000000000 204.383 > 85 87 Tl 0.00000000000000 0.75000000000000 0.25000000000000 204.383 > 85 88 Tl 0.50000000000000 0.75000000000000 0.25000000000000 204.383 > 85 89 Tl 0.25000000000000 0.25000000000000 0.50000000000000 204.383 > 81 90 Tl 0.75000000000000 0.25000000000000 0.50000000000000 204.383 > 81 91 Tl 0.25000000000000 0.75000000000000 0.50000000000000 204.383 > 81 92 Tl 0.75000000000000 0.75000000000000 0.50000000000000 204.383 > 81 93 Tl 0.25000000000000 0.00000000000000 0.75000000000000 204.383 > 85 94 Tl 0.75000000000000 0.00000000000000 0.75000000000000 204.383 > 85 95 Tl 0.25000000000000 0.50000000000000 0.75000000000000 204.383 > 85 96 Tl 0.75000000000000 0.50000000000000 0.75000000000000 204.383 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.1197929 -0.0000023 0.0000000 0.0000023 3.1197929 0.0000000 0.0000000 0.0000000 3.0693449 -------------------------- Born effective charges -------------------------- 1 Cl -1.1265026 -0.3564760 -0.3347172 -0.3421958 -0.9154373 -0.2355671 -0.4349699 -0.2220067 -1.0592865 2 Cl -0.9154373 0.3421958 0.2355671 0.3564760 -1.1265026 -0.3347172 0.2220067 -0.4349699 -1.0592865 3 Cl -1.1265026 -0.3564760 -0.3347172 -0.3421958 -0.9154373 -0.2355671 -0.4349699 -0.2220067 -1.0592865 4 Cl -0.9154373 0.3421958 -0.2355671 0.3564760 -1.1265026 0.3347172 -0.2220067 0.4349699 -1.0592865 5 Cl -0.9154373 0.3421958 -0.2355671 0.3564760 -1.1265026 0.3347172 -0.2220067 0.4349699 -1.0592865 6 Cl -1.1265026 -0.3564760 0.3347172 -0.3421958 -0.9154373 0.2355671 0.4349699 0.2220067 -1.0592865 7 Cl -0.9154373 0.3421958 0.2355671 0.3564760 -1.1265026 -0.3347172 0.2220067 -0.4349699 -1.0592865 8 Cl -1.1265026 -0.3564760 0.3347172 -0.3421958 -0.9154373 0.2355671 0.4349699 0.2220067 -1.0592865 9 K 1.3687578 -0.0841815 0.0000000 0.0841815 1.3687578 -0.0000000 -0.0000000 0.0000000 1.2682100 10 K 1.3687578 -0.0841815 0.0000000 0.0841815 1.3687578 -0.0000000 -0.0000000 0.0000000 1.2682100 11 Tl 2.7151221 0.1127419 0.0000000 -0.1127419 2.7151221 -0.0000000 -0.0000000 0.0000000 2.9689359 12 Tl 2.7151221 0.1127419 0.0000000 -0.1127419 2.7151221 -0.0000000 -0.0000000 0.0000000 2.9689359 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xzx) 0.00000001 (xzx) 0.00000001 (xxz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 7 42 ] Grid generation matrix: [ 0 7 7 ] [ 7 0 7 ] [ 3 3 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: 0.58, Number of G-points: 297, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/52) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 52 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 0.870 ( 0.000 0.000 0.000) 0.000 1.183 ( 0.000 0.000 0.000) 0.000 1.183 ( 0.000 0.000 -0.000) 0.000 1.212 ( 0.000 0.000 -0.000) 0.000 1.212 ( -0.000 0.000 0.000) 0.000 1.600 ( 0.000 0.000 0.000) 0.000 1.724 ( 0.000 -0.000 0.000) 0.000 1.992 ( 0.000 0.000 -0.000) 0.000 2.023 ( 0.000 0.000 -0.000) 0.000 2.023 ( 0.000 -0.000 0.000) 0.000 2.257 ( 0.000 -0.000 -0.000) 0.000 2.512 ( 0.000 0.000 -0.000) 0.000 2.512 ( 0.000 0.000 -0.000) 0.000 2.584 ( 0.000 0.000 -0.000) 0.000 2.867 ( -0.000 0.000 0.000) 0.000 2.904 ( 0.000 0.000 0.000) 0.000 2.904 ( 0.000 0.000 -0.000) 0.000 3.081 ( -0.000 -0.000 0.000) 0.000 3.589 ( 0.000 0.000 -0.000) 0.000 3.589 ( -0.000 0.000 0.000) 0.000 3.683 ( -0.000 0.000 0.000) 0.000 3.813 ( 0.000 0.000 0.000) 0.000 3.813 ( -0.000 0.000 0.000) 0.000 3.900 ( 0.000 0.000 -0.000) 0.000 4.038 ( 0.000 0.000 0.000) 0.000 7.749 ( 0.000 0.000 0.000) 0.000 8.042 ( 0.000 -0.000 0.000) 0.000 8.042 ( -0.000 0.000 0.000) 0.000 8.042 ( 0.000 0.000 -0.000) 0.000 8.117 ( 0.000 0.000 0.000) 0.000 8.150 ( 0.000 0.000 0.000) 0.000 8.150 ( 0.000 0.000 0.000) 0.000 8.250 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/52) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.299 ( 15.671 -1.834 0.000) 15.778 0.338 ( 8.536 7.791 0.000) 11.556 0.697 ( 10.247 16.210 -0.000) 19.177 0.916 ( 1.763 2.917 -0.000) 3.408 1.146 ( -1.869 -1.695 -0.000) 2.523 1.235 ( 2.406 0.789 0.000) 2.532 1.257 ( 3.534 0.458 0.000) 3.564 1.481 ( -4.265 -3.085 -0.000) 5.264 1.660 ( -3.031 -1.976 -0.000) 3.619 1.710 ( 1.109 1.276 -0.000) 1.690 1.894 ( -2.412 -7.109 0.000) 7.507 1.980 ( 0.833 -1.028 0.000) 1.323 2.123 ( 0.769 6.176 -0.000) 6.224 2.259 ( -8.985 -1.708 -0.000) 9.146 2.382 ( -4.129 -6.437 0.000) 7.647 2.406 ( 7.053 4.826 0.000) 8.546 2.796 ( -7.382 -2.810 -0.000) 7.899 2.829 ( 7.439 0.804 0.000) 7.482 2.869 ( -1.086 5.244 -0.000) 5.355 3.021 ( 7.097 2.567 0.000) 7.547 3.202 ( 3.130 5.804 -0.000) 6.594 3.526 ( -4.950 -5.593 0.000) 7.469 3.627 ( 2.635 0.871 0.000) 2.775 3.748 ( -5.480 -6.245 0.000) 8.309 3.776 ( -3.529 0.435 -0.000) 3.555 3.879 ( 3.002 -0.652 0.000) 3.072 4.044 ( -0.459 0.461 -0.000) 0.650 4.216 ( -0.709 -2.335 0.000) 2.441 7.776 ( 1.110 1.541 -0.000) 1.899 7.963 ( 1.552 -5.919 0.000) 6.119 8.066 ( -3.418 3.040 -0.000) 4.574 8.115 ( -2.569 -0.561 -0.000) 2.630 8.135 ( 0.447 -1.548 0.000) 1.611 8.158 ( 0.569 2.891 -0.000) 2.947 8.266 ( 0.951 0.337 0.000) 1.009 8.685 ( -1.384 -2.005 0.000) 2.437 ======================= Grid point 2 (3/52) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( 13.322 -2.459 0.000) 13.547 0.634 ( 6.612 4.385 0.000) 7.934 0.959 ( -0.296 2.230 -0.000) 2.250 1.043 ( -2.630 -3.269 0.000) 4.195 1.065 ( 1.161 3.155 -0.000) 3.362 1.170 ( -4.428 -4.095 -0.000) 6.031 1.355 ( 3.052 1.793 0.000) 3.540 1.455 ( 2.485 0.023 0.000) 2.485 1.594 ( -2.224 3.082 -0.000) 3.801 1.633 ( -3.947 -2.005 -0.000) 4.427 1.705 ( 0.159 -7.735 0.000) 7.736 1.892 ( -0.827 -6.457 0.000) 6.509 2.130 ( -6.389 -4.675 -0.000) 7.916 2.282 ( 0.751 8.120 -0.000) 8.154 2.379 ( 5.524 11.559 -0.000) 12.811 2.444 ( -11.198 -6.389 -0.000) 12.892 2.741 ( 7.603 6.804 0.000) 10.204 2.816 ( 1.488 -4.263 0.000) 4.516 3.133 ( 4.745 9.457 -0.000) 10.581 3.225 ( 6.860 1.441 0.000) 7.010 3.320 ( -1.336 -6.848 0.000) 6.977 3.352 ( -1.998 6.401 -0.000) 6.706 3.523 ( -2.608 -5.525 0.000) 6.110 3.692 ( -6.064 0.865 -0.000) 6.126 3.726 ( 5.333 0.523 0.000) 5.359 3.890 ( 1.496 -2.285 0.000) 2.731 4.008 ( -3.089 -0.836 -0.000) 3.200 4.062 ( -4.741 -6.822 0.000) 8.307 7.844 ( -0.490 3.249 -0.000) 3.285 7.873 ( 0.444 -4.354 0.000) 4.377 8.049 ( -1.356 -0.706 -0.000) 1.529 8.057 ( -1.841 1.556 -0.000) 2.410 8.125 ( 1.911 -1.145 0.000) 2.228 8.227 ( -0.570 3.422 -0.000) 3.469 8.290 ( 1.648 -0.808 0.000) 1.835 8.580 ( -2.975 -3.757 0.000) 4.792 ======================= Grid point 3 (4/52) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( 6.727 -3.145 0.000) 7.426 0.732 ( 0.408 -1.088 0.000) 1.162 0.871 ( -2.353 -2.562 0.000) 3.478 0.929 ( -4.763 -0.869 -0.000) 4.841 1.048 ( 1.013 -1.882 0.000) 2.137 1.066 ( -3.597 2.533 -0.000) 4.400 1.429 ( -0.447 2.489 -0.000) 2.529 1.458 ( 0.649 -1.906 0.000) 2.013 1.614 ( 4.297 -3.607 0.000) 5.610 1.636 ( 2.550 0.324 0.000) 2.571 1.718 ( 0.946 6.641 -0.000) 6.708 1.786 ( 5.011 -5.350 0.000) 7.330 1.919 ( -7.183 -1.189 -0.000) 7.281 2.046 ( -12.247 -5.637 -0.000) 13.482 2.487 ( 1.575 8.698 -0.000) 8.839 2.662 ( 2.811 -5.450 0.000) 6.132 2.795 ( 2.781 8.266 -0.000) 8.722 2.998 ( 1.931 -1.322 0.000) 2.340 3.195 ( 1.966 2.739 -0.000) 3.371 3.350 ( -7.502 5.592 -0.000) 9.357 3.396 ( 10.521 -3.863 0.000) 11.208 3.408 ( 2.683 4.499 -0.000) 5.238 3.466 ( 3.425 -1.537 0.000) 3.754 3.560 ( -6.272 -1.014 -0.000) 6.353 3.799 ( -5.129 -4.888 -0.000) 7.085 3.823 ( -3.436 -3.277 -0.000) 4.748 3.843 ( 5.364 -0.647 0.000) 5.403 3.917 ( -3.390 0.161 -0.000) 3.394 7.822 ( 1.718 -2.410 0.000) 2.960 7.842 ( -3.799 1.838 -0.000) 4.220 8.047 ( 0.617 -0.046 0.000) 0.619 8.054 ( -0.859 0.714 -0.000) 1.117 8.209 ( 5.855 1.412 0.000) 6.023 8.269 ( -2.184 3.295 -0.000) 3.953 8.300 ( 1.739 -1.276 0.000) 2.157 8.413 ( -4.443 -4.560 0.000) 6.367 ======================= Grid point 7 (5/52) ======================= q-point: (-0.31 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( 0.411 -10.440 -1.424) 10.545 0.606 ( 8.059 -10.039 -5.143) 13.863 0.850 ( -2.286 0.297 0.405) 2.341 0.939 ( -1.283 -6.110 -0.567) 6.269 1.106 ( -0.593 0.471 2.396) 2.513 1.225 ( 2.122 -4.764 3.864) 6.491 1.352 ( -0.812 4.082 -0.248) 4.169 1.456 ( 1.828 -3.316 -3.843) 5.395 1.625 ( -1.369 1.695 0.547) 2.247 1.711 ( -2.555 0.084 -1.889) 3.179 1.858 ( 1.535 3.667 -1.096) 4.123 1.948 ( 0.621 0.963 1.253) 1.698 2.184 ( 2.735 0.899 -0.274) 2.892 2.189 ( 2.413 -3.743 4.332) 6.213 2.230 ( -5.954 0.361 3.443) 6.888 2.557 ( -2.484 -2.562 -3.794) 5.209 2.749 ( 1.383 -1.628 0.485) 2.191 2.817 ( -2.984 4.097 -0.843) 5.139 2.997 ( 4.647 1.983 -2.754) 5.755 3.044 ( -1.531 -3.179 -4.779) 5.940 3.097 ( -2.171 -2.355 6.039) 6.836 3.320 ( 3.295 5.124 5.765) 8.387 3.629 ( -0.843 -1.588 -3.530) 3.961 3.697 ( -2.031 4.039 0.306) 4.532 3.892 ( 0.244 -4.192 5.160) 6.653 3.946 ( 2.210 -2.423 -1.600) 3.649 4.000 ( -1.045 1.227 -3.851) 4.175 4.291 ( 0.869 9.207 -4.285) 10.193 7.803 ( -1.667 0.593 -0.513) 1.842 7.889 ( 4.371 3.393 -1.145) 5.651 8.076 ( -0.437 1.860 -0.034) 1.911 8.103 ( -2.129 0.385 -0.502) 2.221 8.138 ( 0.507 -0.389 0.591) 0.871 8.210 ( -2.450 -1.547 -2.443) 3.789 8.269 ( 1.014 -0.199 0.031) 1.034 8.640 ( 0.560 -0.693 3.847) 3.949 ======================= Grid point 8 (6/52) ======================= q-point: (-0.31 -0.02 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.318 ( 5.760 -4.971 -5.123) 9.172 0.450 ( 1.311 -11.478 -7.249) 13.639 0.812 ( 10.627 -7.062 -7.548) 14.824 0.890 ( 0.991 0.179 2.066) 2.299 1.093 ( 0.901 0.507 2.576) 2.776 1.161 ( 1.256 -4.003 5.120) 6.620 1.347 ( -0.029 -1.152 -5.602) 5.719 1.445 ( -2.089 1.457 0.485) 2.593 1.654 ( -1.838 2.935 0.492) 3.498 1.729 ( 1.206 1.339 -1.345) 2.248 1.894 ( -3.785 0.354 1.088) 3.954 1.952 ( 1.866 2.179 6.796) 7.377 2.124 ( -9.849 3.922 3.162) 11.063 2.167 ( 7.163 -5.170 -1.525) 8.965 2.344 ( -0.618 2.625 2.566) 3.723 2.474 ( 1.875 -1.557 -3.006) 3.870 2.748 ( 4.450 -2.620 4.096) 6.592 2.861 ( 0.660 1.033 -1.356) 1.828 2.933 ( -3.173 0.841 -5.850) 6.708 3.054 ( 2.881 -2.247 1.485) 3.944 3.140 ( 3.874 -3.164 0.105) 5.003 3.453 ( -6.966 -2.148 5.140) 8.919 3.595 ( 7.830 6.301 4.170) 10.882 3.696 ( -3.193 -3.854 3.405) 6.054 3.818 ( -0.977 3.009 -3.885) 5.010 3.894 ( -0.441 -2.059 -1.715) 2.716 4.023 ( 0.256 0.321 -4.595) 4.613 4.415 ( -8.810 8.083 -6.461) 13.590 7.813 ( -1.272 2.596 -2.196) 3.631 7.971 ( -6.338 -2.240 -0.563) 6.745 8.072 ( 2.156 2.810 -0.145) 3.545 8.114 ( -0.586 1.161 0.327) 1.340 8.145 ( -1.027 0.335 -1.727) 2.037 8.177 ( 3.496 0.616 -1.335) 3.793 8.272 ( 0.298 -0.872 -0.475) 1.036 8.603 ( 0.673 -1.589 5.614) 5.873 ======================= Grid point 10 (7/52) ======================= q-point: (-0.31 -0.02 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( 7.436 1.934 0.104) 7.684 0.809 ( -1.462 2.944 2.189) 3.949 0.879 ( 2.437 1.321 2.434) 3.689 0.959 ( 0.131 -2.799 4.671) 5.447 1.030 ( -1.942 -2.415 1.035) 3.267 1.199 ( -3.504 -2.115 -3.124) 5.149 1.396 ( -2.170 2.771 0.077) 3.521 1.474 ( 3.318 -3.288 3.311) 5.725 1.584 ( 0.496 -5.573 -4.245) 7.024 1.625 ( 0.813 1.762 -3.231) 3.769 1.861 ( -0.411 2.668 0.314) 2.718 1.959 ( 1.170 -6.053 7.809) 9.949 2.081 ( -1.837 -3.346 3.473) 5.160 2.123 ( -0.792 -5.814 -4.374) 7.318 2.376 ( 3.981 9.985 -6.126) 12.372 2.583 ( -4.186 -6.647 -8.097) 11.282 2.712 ( 6.664 7.008 3.126) 10.163 2.843 ( 0.546 1.860 2.144) 2.891 3.045 ( -6.120 4.988 1.568) 8.049 3.090 ( -2.908 -0.720 0.684) 3.073 3.119 ( 3.344 6.397 -1.154) 7.310 3.367 ( 0.372 4.644 4.953) 6.800 3.563 ( -5.097 -0.026 -2.012) 5.480 3.685 ( 7.781 -4.466 -2.430) 9.295 3.905 ( 3.398 -3.914 3.280) 6.134 3.957 ( -2.666 -0.187 -1.381) 3.009 3.982 ( 0.320 -2.139 -1.243) 2.495 4.105 ( -5.380 -4.115 -0.282) 6.779 7.774 ( -0.151 -0.427 1.268) 1.347 7.904 ( -3.605 2.734 -3.075) 5.471 8.039 ( -0.003 -0.553 0.140) 0.570 8.054 ( 0.942 -1.977 -0.244) 2.203 8.146 ( 0.587 -0.064 1.154) 1.296 8.210 ( 1.191 0.088 -1.090) 1.617 8.319 ( 1.229 1.529 0.678) 2.075 8.598 ( -1.610 -3.524 0.957) 3.991 ======================= Grid point 11 (8/52) ======================= q-point: ( 0.69 -0.02 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( -5.460 -1.115 4.335) 7.061 0.816 ( -0.914 -3.056 -2.737) 4.203 0.821 ( -2.482 3.324 2.677) 4.937 0.905 ( -0.547 -3.463 0.799) 3.596 1.057 ( 4.411 0.375 -0.488) 4.454 1.117 ( -0.204 -1.821 -2.925) 3.452 1.336 ( -2.663 0.926 -0.060) 2.819 1.471 ( -0.339 -0.580 1.871) 1.988 1.563 ( -2.816 0.934 -3.003) 4.221 1.660 ( 3.014 -2.672 0.842) 4.116 1.804 ( 0.093 -4.747 1.598) 5.010 1.886 ( 4.620 -5.248 5.172) 8.696 1.948 ( -4.315 0.537 -9.281) 10.249 2.196 ( 3.241 4.368 10.672) 11.978 2.387 ( 5.141 -6.714 -9.668) 12.844 2.664 ( -3.617 3.458 -1.432) 5.205 2.783 ( 4.482 -1.276 3.902) 6.077 2.964 ( -5.899 8.930 1.620) 10.824 3.005 ( -5.496 1.261 -1.918) 5.956 3.122 ( 1.758 9.504 -1.199) 9.740 3.341 ( 2.503 7.443 -2.096) 8.127 3.388 ( -5.092 2.291 1.873) 5.889 3.538 ( 2.066 -1.535 0.353) 2.598 3.715 ( 1.666 -5.156 -1.063) 5.522 3.786 ( -3.287 -6.633 2.682) 7.873 3.896 ( -0.328 -1.405 0.728) 1.616 3.913 ( 4.600 -4.287 -0.708) 6.328 4.018 ( 3.600 -3.927 -0.079) 5.328 7.771 ( -0.419 0.085 -0.699) 0.819 7.877 ( -0.102 0.518 -0.822) 0.977 8.035 ( 0.599 -0.353 0.094) 0.702 8.066 ( 0.576 0.054 -0.427) 0.719 8.174 ( 0.022 1.184 1.999) 2.323 8.267 ( 2.421 2.082 -0.277) 3.205 8.346 ( -0.965 -1.126 2.007) 2.496 8.459 ( -0.734 -5.003 -2.012) 5.442 ======================= Grid point 12 (9/52) ======================= q-point: ( 0.69 -0.02 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( -0.228 2.807 -2.657) 3.872 0.716 ( -0.674 -4.261 -4.926) 6.548 0.834 ( -0.061 1.217 -1.075) 1.624 0.919 ( -0.065 6.165 1.965) 6.471 1.033 ( 0.573 -4.953 2.212) 5.455 1.178 ( 3.411 1.332 -1.340) 3.899 1.363 ( 0.669 2.540 0.184) 2.633 1.444 ( -1.051 -1.261 1.483) 2.212 1.529 ( 3.061 1.159 -0.560) 3.321 1.625 ( -2.344 -0.930 -6.243) 6.733 1.744 ( -0.009 -2.221 -0.121) 2.224 1.896 ( 0.308 -2.903 -5.850) 6.538 1.977 ( 8.872 0.895 7.054) 11.370 2.282 ( -2.165 0.477 12.935) 13.124 2.459 ( 9.688 -3.115 -7.020) 12.362 2.613 ( 1.425 1.335 0.893) 2.147 2.773 ( -7.984 0.081 2.213) 8.286 2.890 ( -9.720 5.240 -5.433) 12.307 3.072 ( 1.300 3.145 3.686) 5.017 3.197 ( -9.419 -7.065 0.504) 11.785 3.250 ( -5.982 5.904 -1.629) 8.561 3.416 ( -3.683 0.154 -0.639) 3.742 3.560 ( 1.857 -0.884 0.103) 2.059 3.629 ( 2.351 1.455 -2.674) 3.846 3.786 ( 4.849 1.357 3.021) 5.872 3.901 ( 4.292 -2.008 0.233) 4.744 3.964 ( 6.557 -3.549 -2.196) 7.773 4.000 ( 1.874 -3.357 1.408) 4.094 7.757 ( -0.821 0.654 -0.719) 1.273 7.943 ( 4.280 -0.212 1.154) 4.438 8.037 ( 0.090 -0.593 0.453) 0.752 8.069 ( -0.467 -0.437 0.620) 0.891 8.137 ( -3.694 -1.129 -0.671) 3.921 8.245 ( -1.894 0.416 0.364) 1.973 8.333 ( -0.238 0.272 0.285) 0.461 8.477 ( 5.503 -0.191 -1.233) 5.642 ======================= Grid point 13 (10/52) ======================= q-point: (-0.31 -0.02 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( 2.650 -6.798 -4.821) 8.745 0.689 ( 0.299 -5.533 -3.182) 6.390 0.869 ( -3.424 3.844 0.481) 5.171 0.987 ( 2.118 -1.055 5.129) 5.648 1.057 ( 0.414 3.646 0.210) 3.676 1.229 ( 2.233 -0.403 1.541) 2.743 1.374 ( -2.037 -1.171 0.644) 2.436 1.435 ( 2.058 -0.439 -2.512) 3.276 1.628 ( 2.245 -1.125 -0.136) 2.515 1.709 ( 0.737 1.562 -5.186) 5.466 1.729 ( 6.210 3.903 -0.971) 7.399 1.868 ( 1.107 0.314 -3.540) 3.723 2.151 ( 2.148 0.005 4.653) 5.125 2.194 ( 2.275 -5.217 9.281) 10.887 2.483 ( -8.202 -2.258 0.908) 8.555 2.643 ( 0.950 0.183 -3.008) 3.160 2.746 ( -3.746 -1.394 -2.739) 4.845 2.755 ( 3.392 1.871 -1.747) 4.249 2.925 ( -8.208 2.716 -1.831) 8.838 3.117 ( -1.382 2.181 4.128) 4.868 3.248 ( -5.366 -0.542 1.974) 5.743 3.264 ( -3.126 -1.566 1.359) 3.751 3.529 ( 1.163 1.344 -3.328) 3.773 3.780 ( 1.975 0.115 -0.964) 2.201 3.898 ( 0.268 -2.687 -0.017) 2.700 3.911 ( 6.535 -3.778 -0.403) 7.559 3.978 ( 1.608 2.815 0.670) 3.310 4.091 ( 3.406 4.152 -1.404) 5.550 7.782 ( 0.341 2.351 -0.044) 2.376 7.884 ( -2.573 -3.674 1.689) 4.793 8.052 ( -0.172 1.248 0.052) 1.261 8.082 ( 1.942 0.944 0.429) 2.201 8.122 ( 0.904 0.143 -1.529) 1.782 8.250 ( -0.102 0.946 0.288) 0.994 8.292 ( -2.065 -1.310 -1.695) 2.975 8.590 ( 3.789 0.781 1.178) 4.044 ======================= Grid point 14 (11/52) ======================= q-point: ( 0.38 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( -2.852 7.637 0.187) 8.154 0.766 ( -3.410 2.596 1.580) 4.568 0.820 ( -1.047 -0.133 -0.205) 1.075 0.998 ( 0.972 0.902 -4.685) 4.869 1.066 ( 0.290 -2.825 -0.538) 2.890 1.241 ( 1.433 -2.524 -0.438) 2.935 1.341 ( -0.795 0.987 0.087) 1.271 1.499 ( -2.330 0.752 0.718) 2.551 1.617 ( 1.867 -0.414 0.120) 1.916 1.714 ( 3.890 1.911 3.506) 5.575 1.788 ( -2.628 -2.760 3.125) 4.928 1.989 ( -7.413 3.914 0.010) 8.383 2.121 ( 2.825 -2.118 -6.735) 7.604 2.220 ( 2.869 -0.873 1.327) 3.280 2.319 ( 4.712 5.219 -1.133) 7.122 2.614 ( -0.172 3.133 0.070) 3.138 2.711 ( 4.928 -5.188 2.719) 7.654 2.783 ( -3.148 1.159 1.556) 3.698 2.925 ( -5.964 -3.265 0.872) 6.855 3.055 ( 1.675 -1.764 -0.291) 2.450 3.161 ( 4.146 1.700 1.836) 4.843 3.276 ( -3.632 0.712 -7.660) 8.507 3.552 ( -0.949 -3.726 3.094) 4.935 3.767 ( 2.953 5.722 0.849) 6.494 3.920 ( -1.602 -0.526 0.122) 1.690 3.978 ( 1.413 -0.514 -0.502) 1.586 3.997 ( -1.364 2.132 0.310) 2.550 4.138 ( -0.791 -5.418 0.815) 5.536 7.792 ( 0.438 -0.908 -0.665) 1.208 7.850 ( -0.834 -0.134 0.919) 1.248 8.044 ( 0.282 -0.812 0.014) 0.860 8.099 ( 0.956 -0.111 0.044) 0.963 8.143 ( -0.681 0.074 -0.168) 0.706 8.236 ( 2.498 1.019 1.683) 3.179 8.275 ( -2.181 0.417 -0.751) 2.344 8.634 ( -0.222 -1.007 -1.154) 1.547 ======================= Grid point 15 (12/52) ======================= q-point: (-0.62 -0.05 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( -1.517 -0.586 2.581) 3.051 0.731 ( 1.235 -2.192 2.106) 3.281 0.807 ( -0.889 1.621 2.387) 3.019 0.949 ( -1.909 -4.856 -1.569) 5.448 1.045 ( -0.725 2.854 -2.528) 3.881 1.215 ( 0.096 -2.344 1.952) 3.052 1.392 ( 0.380 -2.112 0.032) 2.147 1.419 ( -0.189 2.507 2.141) 3.303 1.635 ( -5.009 -1.586 4.261) 6.765 1.654 ( -6.180 -2.459 -0.674) 6.686 1.720 ( 1.678 2.757 -0.343) 3.246 1.924 ( -3.047 4.409 4.953) 7.298 2.133 ( -4.232 -2.370 -10.002) 11.116 2.260 ( 1.273 1.040 -6.474) 6.679 2.497 ( 8.765 -0.619 -4.512) 9.877 2.631 ( -5.421 -0.495 3.555) 6.502 2.676 ( 6.651 -4.736 0.658) 8.192 2.736 ( -1.265 -1.575 6.910) 7.199 3.000 ( 8.132 7.694 1.967) 11.366 3.073 ( 4.120 -0.846 -0.011) 4.206 3.188 ( -1.885 -4.545 -4.187) 6.461 3.306 ( 6.171 1.041 0.937) 6.328 3.579 ( -0.108 4.456 0.776) 4.525 3.694 ( -3.552 -6.204 1.318) 7.269 3.891 ( -4.404 -2.548 -2.407) 5.629 3.978 ( -2.649 2.198 -1.102) 3.615 4.021 ( -0.511 1.880 -1.120) 2.247 4.079 ( -3.884 6.319 2.443) 7.809 7.755 ( -0.617 -0.222 0.486) 0.816 7.967 ( 4.649 3.728 -2.191) 6.348 8.042 ( -0.454 0.929 -0.450) 1.127 8.060 ( -2.973 -1.207 -0.322) 3.224 8.118 ( -0.738 -0.179 1.378) 1.573 8.232 ( -0.796 -0.812 -0.822) 1.403 8.308 ( 2.149 0.245 0.304) 2.184 8.572 ( -3.351 -1.007 1.204) 3.700 ======================= Grid point 16 (13/52) ======================= q-point: (-0.62 -0.05 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( 3.842 -3.342 -3.013) 5.917 0.780 ( -0.216 -2.713 -0.992) 2.896 0.790 ( 3.400 -0.488 3.033) 4.582 0.896 ( -0.948 4.386 1.607) 4.767 1.107 ( 1.451 1.588 -0.963) 2.357 1.114 ( -1.424 -3.614 3.468) 5.207 1.349 ( -2.720 0.807 -0.105) 2.839 1.469 ( -0.500 -0.007 -2.620) 2.668 1.514 ( -1.118 1.219 2.818) 3.267 1.664 ( 3.473 3.716 6.676) 8.393 1.800 ( 0.544 2.178 -0.322) 2.268 1.921 ( -2.254 0.462 2.264) 3.228 1.997 ( -5.066 0.375 -8.431) 9.843 2.263 ( -3.193 0.228 -9.782) 10.292 2.518 ( -4.268 1.053 7.324) 8.542 2.576 ( 4.345 -3.751 -0.693) 5.782 2.719 ( 6.351 -2.882 -1.797) 7.202 2.837 ( 8.575 0.874 7.589) 11.484 2.998 ( -5.759 -3.183 -3.626) 7.513 3.094 ( 4.281 -7.614 1.189) 8.815 3.321 ( 3.175 0.371 -2.424) 4.012 3.385 ( -0.879 -3.860 1.367) 4.188 3.522 ( 2.554 2.137 2.364) 4.084 3.665 ( 1.891 1.531 1.978) 3.136 3.811 ( -3.243 3.267 -5.032) 6.819 3.917 ( -2.228 0.436 -0.957) 2.464 4.027 ( -3.910 3.037 -1.233) 5.103 4.126 ( -7.157 6.818 0.897) 9.925 7.763 ( 0.147 1.176 1.119) 1.630 7.919 ( -3.979 -2.085 -0.351) 4.506 8.046 ( -0.284 0.737 0.088) 0.795 8.079 ( -0.721 0.146 0.302) 0.795 8.172 ( 0.133 1.252 -2.471) 2.773 8.267 ( 4.990 2.531 -1.387) 5.765 8.308 ( -0.592 -1.611 -0.540) 1.800 8.491 ( -2.873 0.837 3.059) 4.279 ======================= Grid point 17 (14/52) ======================= q-point: (-0.62 -0.05 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 4.081 -3.016 -4.223) 6.601 0.780 ( 4.937 2.390 -4.358) 7.006 0.862 ( -0.235 -0.321 0.622) 0.738 0.957 ( 0.814 1.739 -3.516) 4.006 1.053 ( -0.780 1.022 0.119) 1.291 1.146 ( -0.232 0.604 4.853) 4.896 1.331 ( 2.215 -0.089 1.582) 2.724 1.499 ( 1.055 1.610 -0.994) 2.166 1.566 ( 0.475 1.528 4.060) 4.364 1.722 ( -5.163 3.043 0.877) 6.057 1.871 ( -1.540 -4.344 1.104) 4.739 1.912 ( 4.278 5.936 -3.722) 8.209 2.020 ( 3.030 5.909 -2.236) 7.007 2.188 ( -3.920 0.501 -4.385) 5.903 2.439 ( -2.191 -4.078 2.519) 5.271 2.572 ( -1.791 1.391 8.275) 8.580 2.772 ( 3.021 -5.197 -1.526) 6.202 2.847 ( -1.069 -3.200 -2.476) 4.184 2.956 ( 1.309 -5.690 -0.593) 5.869 3.027 ( 2.649 4.814 2.677) 6.113 3.164 ( -1.589 -8.589 2.350) 9.045 3.332 ( 3.096 -3.101 -3.786) 5.791 3.563 ( -4.373 0.861 -0.293) 4.467 3.780 ( 2.600 0.948 1.302) 3.058 3.915 ( 2.109 2.651 -2.717) 4.342 3.940 ( -0.249 5.029 -0.893) 5.113 3.982 ( -3.934 2.194 -0.607) 4.545 4.089 ( -4.036 2.599 1.325) 4.980 7.785 ( -1.276 1.345 -0.252) 1.871 7.846 ( 1.595 -1.892 1.495) 2.891 8.052 ( -0.962 0.259 -0.148) 1.007 8.071 ( -0.706 1.564 0.513) 1.791 8.161 ( -0.824 -0.560 -1.924) 2.167 8.236 ( -1.304 -0.570 1.041) 1.763 8.339 ( -0.502 -1.796 -2.360) 3.008 8.556 ( 2.337 3.905 1.738) 4.871 ======================= Grid point 19 (15/52) ======================= q-point: ( 0.38 -0.05 -0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( -7.588 -0.923 6.677) 10.149 0.544 ( -7.174 5.297 3.386) 9.538 0.908 ( -0.214 1.573 -2.479) 2.944 0.967 ( -2.886 1.097 -1.467) 3.419 1.100 ( 0.807 -0.263 -0.528) 0.999 1.192 ( -2.545 -1.254 -3.128) 4.223 1.376 ( -0.365 0.391 1.739) 1.820 1.398 ( -0.349 -0.860 1.235) 1.544 1.619 ( 0.937 -2.161 -1.096) 2.598 1.733 ( 0.641 -1.663 3.727) 4.131 1.820 ( 4.038 -1.953 3.514) 5.698 1.942 ( 6.151 -0.694 1.551) 6.381 2.047 ( -6.129 -3.154 -12.595) 14.358 2.207 ( 3.635 -2.316 -0.128) 4.313 2.380 ( -6.650 8.203 1.234) 10.632 2.577 ( -5.552 0.812 2.113) 5.996 2.742 ( 1.812 -3.591 -0.122) 4.024 2.837 ( 4.664 0.218 5.050) 6.878 2.974 ( -2.795 5.036 -1.173) 5.877 3.076 ( -1.585 1.642 -3.090) 3.841 3.215 ( -3.362 4.010 -2.820) 5.945 3.314 ( 6.189 5.272 -3.664) 8.918 3.606 ( 4.610 -1.731 5.722) 7.550 3.723 ( -3.693 -2.520 -3.516) 5.687 3.829 ( -3.239 -4.298 0.184) 5.385 3.889 ( 0.199 -1.461 2.151) 2.608 4.020 ( 0.833 0.103 1.084) 1.371 4.229 ( 8.518 -4.665 3.880) 10.458 7.817 ( -1.113 -0.898 -0.523) 1.523 7.862 ( 3.803 1.979 0.361) 4.302 8.078 ( 0.902 -0.857 -0.473) 1.331 8.100 ( 0.845 -1.148 -0.635) 1.561 8.126 ( 0.397 -0.496 2.097) 2.191 8.249 ( -2.662 0.710 1.930) 3.364 8.269 ( 0.508 0.837 0.529) 1.112 8.603 ( 0.454 -2.470 -3.406) 4.232 ======================= Grid point 20 (16/52) ======================= q-point: ( 0.38 -0.05 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( -3.040 11.318 -0.035) 11.719 0.692 ( -0.074 10.862 3.776) 11.500 0.857 ( -2.049 -0.876 -2.033) 3.016 0.952 ( -2.792 3.337 -1.433) 4.581 1.076 ( 1.617 -1.486 -1.372) 2.590 1.227 ( 2.072 0.996 -3.060) 3.827 1.391 ( -3.269 1.123 1.123) 3.634 1.420 ( 3.055 2.047 1.857) 4.120 1.580 ( 2.199 -3.174 -0.300) 3.873 1.684 ( 0.981 -3.003 2.611) 4.099 1.883 ( 1.405 -1.450 1.516) 2.525 1.918 ( 0.317 0.603 -9.355) 9.380 2.085 ( 6.944 -0.350 -0.977) 7.022 2.207 ( 1.527 -2.816 2.900) 4.321 2.309 ( -7.942 1.163 4.571) 9.237 2.564 ( -4.446 6.746 -1.864) 8.291 2.698 ( 6.001 -5.551 4.113) 9.151 2.847 ( -4.436 -0.949 -1.015) 4.649 2.998 ( -0.053 6.037 2.243) 6.440 3.110 ( -2.642 0.927 -7.050) 7.586 3.153 ( -6.699 -1.060 2.001) 7.072 3.403 ( -3.457 -5.091 -3.931) 7.302 3.558 ( 3.255 3.219 0.579) 4.614 3.702 ( -1.182 -6.123 2.124) 6.588 3.812 ( 6.782 5.100 -1.809) 8.676 3.948 ( 1.778 2.372 0.527) 3.010 4.004 ( -0.679 -1.518 2.355) 2.883 4.248 ( 4.934 -7.729 3.299) 9.745 7.784 ( -0.022 -0.703 -0.763) 1.038 7.978 ( -0.366 -2.806 2.574) 3.825 8.033 ( 0.836 0.541 0.118) 1.003 8.067 ( 0.516 -2.539 0.664) 2.675 8.138 ( 0.473 0.185 -0.545) 0.745 8.187 ( -0.744 1.008 1.042) 1.630 8.294 ( -0.896 1.175 0.207) 1.492 8.618 ( 2.501 -0.217 -3.037) 3.941 ======================= Grid point 21 (17/52) ======================= q-point: ( 0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.238 ( -0.282 11.685 -0.000) 11.688 0.278 ( -12.397 13.249 -0.000) 18.144 0.500 ( 6.338 22.625 -0.000) 23.496 0.879 ( 0.639 0.691 -0.000) 0.941 1.171 ( 0.307 -1.102 0.000) 1.144 1.210 ( -0.717 2.493 -0.000) 2.594 1.268 ( -1.802 5.045 -0.000) 5.357 1.522 ( 0.372 -6.604 0.000) 6.614 1.668 ( -0.123 1.263 -0.000) 1.269 1.691 ( 0.309 -2.791 0.000) 2.808 1.959 ( -2.894 -5.028 0.000) 5.801 1.977 ( -0.199 -1.728 0.000) 1.740 2.077 ( 3.304 4.422 -0.000) 5.520 2.336 ( -0.900 6.399 -0.000) 6.462 2.346 ( 3.834 -8.226 0.000) 9.075 2.460 ( -1.657 -5.157 0.000) 5.417 2.724 ( -0.556 4.667 -0.000) 4.700 2.877 ( 4.462 -2.635 0.000) 5.182 2.879 ( 0.480 2.582 -0.000) 2.627 2.938 ( -4.433 2.631 -0.000) 5.155 3.119 ( 0.817 2.966 -0.000) 3.077 3.538 ( -0.663 -4.305 0.000) 4.356 3.599 ( -0.323 -5.336 0.000) 5.346 3.776 ( 1.576 -3.292 0.000) 3.650 3.870 ( -1.398 3.152 -0.000) 3.448 3.919 ( -0.135 1.476 -0.000) 1.483 4.043 ( 0.298 0.402 -0.000) 0.500 4.212 ( -1.024 -1.351 0.000) 1.695 7.762 ( 0.106 1.206 -0.000) 1.210 7.962 ( -3.611 -4.319 0.000) 5.630 8.086 ( 3.237 1.075 0.000) 3.411 8.125 ( 0.447 -2.148 0.000) 2.194 8.136 ( 1.002 1.696 -0.000) 1.969 8.151 ( -0.410 0.030 -0.000) 0.411 8.258 ( -0.187 0.581 -0.000) 0.611 8.712 ( -0.308 -0.706 0.000) 0.770 ======================= Grid point 22 (18/52) ======================= q-point: ( 0.07 -0.07 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.379 ( 0.131 8.063 -0.000) 8.064 0.513 ( 4.364 8.431 -0.000) 9.494 0.937 ( 2.477 1.005 0.000) 2.673 0.990 ( 5.102 8.886 -0.000) 10.247 1.098 ( -2.728 -3.078 0.000) 4.113 1.234 ( -1.847 -0.810 -0.000) 2.017 1.322 ( -1.453 5.043 -0.000) 5.248 1.412 ( 1.855 -3.233 0.000) 3.727 1.635 ( -1.288 -0.294 -0.000) 1.321 1.717 ( -1.860 -0.183 -0.000) 1.869 1.744 ( -3.876 -6.680 0.000) 7.723 1.906 ( -0.183 -5.368 0.000) 5.371 2.240 ( -3.674 -3.746 0.000) 5.247 2.268 ( 1.344 7.604 -0.000) 7.722 2.323 ( -0.326 4.486 -0.000) 4.497 2.507 ( 4.424 4.459 -0.000) 6.282 2.756 ( -9.067 -1.115 -0.000) 9.135 2.762 ( 3.238 -4.208 0.000) 5.310 3.013 ( 10.385 -3.736 0.000) 11.036 3.043 ( 3.586 8.451 -0.000) 9.181 3.311 ( 7.684 3.382 0.000) 8.396 3.428 ( -5.650 -3.553 -0.000) 6.674 3.446 ( 3.106 -8.987 0.000) 9.508 3.773 ( -0.136 -0.261 0.000) 0.294 3.825 ( -9.816 5.594 -0.000) 11.298 3.861 ( -0.368 -0.647 0.000) 0.744 4.051 ( -0.997 -0.059 -0.000) 0.999 4.133 ( -2.049 -5.159 0.000) 5.551 7.826 ( 1.729 3.222 -0.000) 3.657 7.856 ( 0.654 -4.436 0.000) 4.484 8.090 ( -0.051 -1.937 0.000) 1.938 8.095 ( -1.391 0.522 -0.000) 1.485 8.109 ( -2.083 -0.779 -0.000) 2.224 8.223 ( 1.370 2.794 -0.000) 3.112 8.265 ( 0.658 -0.431 0.000) 0.787 8.645 ( -3.215 -1.915 -0.000) 3.741 ======================= Grid point 23 (19/52) ======================= q-point: ( 0.07 -0.07 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( 5.967 3.029 0.000) 6.691 0.693 ( 2.716 0.580 0.000) 2.777 0.920 ( -0.623 -4.763 0.000) 4.804 1.000 ( -1.598 -0.086 -0.000) 1.600 1.086 ( -4.779 -4.299 -0.000) 6.428 1.127 ( -1.510 2.143 -0.000) 2.621 1.423 ( 1.891 3.721 -0.000) 4.174 1.447 ( 1.638 0.026 0.000) 1.638 1.538 ( 1.196 -5.927 0.000) 6.046 1.572 ( -2.481 -3.312 0.000) 4.138 1.703 ( 0.229 4.676 -0.000) 4.682 1.793 ( -1.600 -3.047 0.000) 3.441 2.080 ( -7.845 0.184 -0.000) 7.847 2.333 ( -13.915 -3.667 -0.000) 14.390 2.450 ( 1.751 7.257 -0.000) 7.466 2.576 ( 5.234 5.114 0.000) 7.317 2.726 ( 3.909 -2.684 0.000) 4.742 2.877 ( 7.581 5.022 0.000) 9.094 3.140 ( 10.883 -4.481 0.000) 11.770 3.256 ( -3.280 -3.108 -0.000) 4.519 3.320 ( 4.730 7.360 -0.000) 8.749 3.349 ( 6.871 -6.794 0.000) 9.663 3.473 ( -1.324 3.516 -0.000) 3.757 3.681 ( -5.217 -2.332 -0.000) 5.714 3.797 ( -2.919 4.237 -0.000) 5.146 3.876 ( -1.353 1.016 -0.000) 1.692 3.925 ( -5.927 -5.227 -0.000) 7.903 3.987 ( -3.203 -0.655 -0.000) 3.269 7.794 ( 1.038 -3.091 0.000) 3.260 7.922 ( -2.949 3.665 -0.000) 4.704 8.037 ( 0.040 -0.204 0.000) 0.208 8.076 ( -1.221 0.406 -0.000) 1.287 8.103 ( 3.840 -0.686 0.000) 3.901 8.267 ( 1.345 -1.244 0.000) 1.832 8.296 ( -0.161 2.950 -0.000) 2.955 8.509 ( -4.847 -3.012 -0.000) 5.707 ======================= Grid point 24 (20/52) ======================= q-point: ( 0.07 -0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( 2.688 1.266 0.000) 2.971 0.726 ( 3.467 1.200 0.000) 3.669 0.854 ( 2.066 1.347 0.000) 2.466 0.928 ( -3.881 -1.683 -0.000) 4.230 1.014 ( -0.040 0.694 -0.000) 0.695 1.090 ( -2.451 -0.460 -0.000) 2.494 1.407 ( 1.137 -2.630 0.000) 2.865 1.474 ( -1.117 1.270 -0.000) 1.691 1.601 ( 4.073 1.874 0.000) 4.483 1.614 ( 8.791 -4.055 0.000) 9.681 1.721 ( -3.371 1.499 -0.000) 3.690 1.809 ( 2.818 1.309 0.000) 3.107 1.965 ( -4.927 5.281 -0.000) 7.222 2.016 ( -13.917 3.367 -0.000) 14.318 2.511 ( -0.942 -7.819 0.000) 7.876 2.651 ( 3.600 6.410 -0.000) 7.351 2.873 ( -3.953 -8.026 0.000) 8.947 2.937 ( 6.651 3.766 0.000) 7.643 3.185 ( 6.704 -5.966 0.000) 8.974 3.291 ( -3.232 -8.359 0.000) 8.962 3.399 ( 6.804 2.792 0.000) 7.354 3.423 ( 3.791 -0.584 0.000) 3.835 3.509 ( -3.505 -2.564 -0.000) 4.343 3.564 ( -2.038 7.015 -0.000) 7.305 3.785 ( -3.833 0.233 -0.000) 3.840 3.787 ( -2.376 2.929 -0.000) 3.772 3.860 ( 1.542 2.218 -0.000) 2.702 3.950 ( -4.373 2.754 -0.000) 5.168 7.779 ( 2.213 -1.590 0.000) 2.725 7.871 ( -3.184 0.788 -0.000) 3.280 8.042 ( 0.251 -0.468 0.000) 0.531 8.061 ( -0.742 0.081 -0.000) 0.746 8.215 ( 3.044 -0.822 0.000) 3.153 8.321 ( 4.432 3.650 0.000) 5.741 8.327 ( -2.519 -2.660 0.000) 3.663 8.338 ( -4.799 2.015 -0.000) 5.205 ======================= Grid point 26 (21/52) ======================= q-point: ( 0.07 -0.07 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( -3.400 0.048 -0.000) 3.400 0.810 ( -9.133 3.611 -0.000) 9.821 0.929 ( 2.934 2.267 0.000) 3.708 0.985 ( 3.002 3.830 -0.000) 4.866 1.013 ( 4.240 -1.369 0.000) 4.456 1.078 ( 3.305 1.796 0.000) 3.761 1.401 ( -0.431 0.374 -0.000) 0.570 1.493 ( -0.111 1.971 -0.000) 1.974 1.563 ( 0.488 -7.397 0.000) 7.413 1.612 ( -1.845 -2.063 0.000) 2.768 1.742 ( -3.027 7.078 -0.000) 7.698 1.897 ( 0.429 5.716 -0.000) 5.732 2.013 ( 1.877 7.021 -0.000) 7.267 2.209 ( 9.686 9.490 0.000) 13.560 2.308 ( -1.814 -8.128 0.000) 8.328 2.520 ( -7.070 -13.112 0.000) 14.897 2.828 ( -0.155 5.365 -0.000) 5.367 2.910 ( -7.394 -7.206 -0.000) 10.325 3.161 ( 5.546 -2.406 0.000) 6.046 3.177 ( 4.293 -8.975 0.000) 9.949 3.279 ( 0.782 -7.327 0.000) 7.368 3.496 ( -1.934 0.237 -0.000) 1.948 3.505 ( -9.898 6.317 -0.000) 11.742 3.550 ( 5.732 -1.599 0.000) 5.950 3.877 ( -5.578 3.014 -0.000) 6.340 3.895 ( 1.834 3.123 -0.000) 3.622 3.940 ( 2.295 2.145 0.000) 3.141 3.953 ( 4.388 7.977 -0.000) 9.104 7.807 ( 2.518 -1.262 0.000) 2.817 7.868 ( 0.625 1.540 -0.000) 1.662 8.033 ( 0.362 -0.867 0.000) 0.940 8.046 ( -0.569 -0.115 -0.000) 0.580 8.181 ( -3.573 -1.041 -0.000) 3.722 8.212 ( 0.701 -1.961 0.000) 2.082 8.330 ( -2.202 1.013 -0.000) 2.423 8.515 ( 3.593 5.066 -0.000) 6.211 ======================= Grid point 27 (22/52) ======================= q-point: ( 0.07 -0.07 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( -10.036 -4.419 -0.000) 10.966 0.633 ( -14.314 2.844 -0.000) 14.594 0.860 ( -3.304 -5.413 0.000) 6.341 0.981 ( -5.818 -4.843 -0.000) 7.570 1.106 ( 2.066 2.606 -0.000) 3.326 1.259 ( 2.775 4.044 -0.000) 4.904 1.369 ( -6.103 2.915 -0.000) 6.764 1.399 ( 0.618 -4.558 0.000) 4.600 1.587 ( 3.436 2.141 0.000) 4.048 1.659 ( 5.671 0.868 0.000) 5.737 1.859 ( 1.257 5.231 -0.000) 5.380 2.027 ( -2.785 2.204 -0.000) 3.552 2.134 ( 1.246 -3.991 0.000) 4.181 2.142 ( -1.651 -3.920 0.000) 4.254 2.275 ( 5.861 4.933 0.000) 7.660 2.560 ( -3.539 0.213 -0.000) 3.546 2.641 ( 3.978 1.729 0.000) 4.338 2.845 ( 0.422 -3.637 0.000) 3.661 2.983 ( -6.523 -2.644 -0.000) 7.039 3.128 ( -1.315 -6.705 0.000) 6.832 3.213 ( 2.092 -6.064 0.000) 6.415 3.476 ( -2.271 6.494 -0.000) 6.880 3.513 ( 5.439 -3.718 0.000) 6.589 3.667 ( 6.507 -0.929 0.000) 6.573 3.841 ( -6.253 8.284 -0.000) 10.379 3.934 ( -1.624 0.794 -0.000) 1.808 4.021 ( 1.580 0.952 0.000) 1.844 4.170 ( 3.441 2.886 0.000) 4.492 7.798 ( -0.708 -1.191 0.000) 1.386 7.938 ( 4.112 -0.747 0.000) 4.179 8.031 ( -0.676 1.591 -0.000) 1.729 8.063 ( 1.985 0.642 0.000) 2.087 8.146 ( -0.635 0.837 -0.000) 1.050 8.173 ( -0.880 -1.455 0.000) 1.700 8.292 ( -1.529 -0.663 -0.000) 1.667 8.655 ( 1.690 3.204 -0.000) 3.622 ======================= Grid point 29 (23/52) ======================= q-point: (-0.24 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.278 ( -3.521 -6.472 -7.014) 10.173 0.390 ( 7.631 -10.108 -8.152) 15.062 0.684 ( -2.308 -13.986 -11.609) 18.322 0.884 ( -0.535 0.514 -0.407) 0.847 1.096 ( -1.068 -1.200 4.718) 4.984 1.125 ( 1.537 -4.099 4.809) 6.503 1.370 ( 0.718 -2.825 -6.168) 6.822 1.436 ( 0.266 -1.581 -0.404) 1.653 1.682 ( -0.121 2.976 0.466) 3.015 1.720 ( -1.506 2.800 1.210) 3.402 1.923 ( 1.563 2.538 1.011) 3.148 1.977 ( -1.329 0.231 4.447) 4.647 2.063 ( -0.591 -5.910 1.567) 6.143 2.245 ( 6.078 6.899 3.897) 9.986 2.320 ( -5.879 5.129 4.234) 8.877 2.497 ( 1.332 -3.145 -3.204) 4.683 2.666 ( -1.376 -7.166 4.962) 8.825 2.887 ( 0.033 3.055 -3.201) 4.425 2.980 ( 2.729 -0.486 -1.297) 3.060 3.010 ( -4.565 -0.522 -6.841) 8.241 3.070 ( 1.575 -1.946 1.252) 2.799 3.448 ( 3.592 6.425 5.525) 9.203 3.593 ( -5.053 -1.178 2.918) 5.953 3.715 ( 1.991 -8.706 9.099) 12.750 3.827 ( -0.275 2.774 -3.899) 4.793 3.897 ( 0.690 -2.375 -2.699) 3.661 4.021 ( -0.213 0.778 -7.234) 7.279 4.525 ( 0.273 13.604 -6.127) 14.922 7.857 ( -1.373 6.111 -4.468) 7.693 7.970 ( 5.111 4.171 -0.679) 6.632 8.087 ( -2.547 -0.777 -0.083) 2.665 8.130 ( -0.477 -0.027 0.077) 0.484 8.133 ( -0.112 1.638 -0.357) 1.681 8.175 ( -1.321 -1.620 -1.947) 2.857 8.264 ( 0.152 -0.327 -0.591) 0.692 8.582 ( 0.482 -6.081 7.181) 9.422 ======================= Grid point 32 (24/52) ======================= q-point: (-0.24 -0.10 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( 5.825 -0.131 0.569) 5.854 0.838 ( -0.296 -2.252 0.824) 2.417 0.862 ( 2.490 -1.865 3.780) 4.896 0.901 ( -3.433 -1.111 2.392) 4.329 1.016 ( -2.779 1.260 0.638) 3.117 1.145 ( -1.924 -3.069 -3.550) 5.071 1.399 ( -1.171 -0.620 0.132) 1.331 1.450 ( 2.631 -0.298 3.692) 4.543 1.530 ( 1.035 0.848 0.158) 1.347 1.668 ( -1.473 1.488 -1.445) 2.544 1.798 ( 2.357 -7.524 -5.392) 9.552 1.852 ( -2.624 -4.456 7.689) 9.266 2.013 ( -2.415 -1.970 -7.971) 8.558 2.132 ( 2.786 6.677 9.741) 12.134 2.388 ( -5.216 -7.895 -9.799) 13.622 2.643 ( 5.468 9.684 -5.490) 12.403 2.738 ( -1.127 -4.414 5.784) 7.363 2.936 ( 6.573 7.878 -1.300) 10.342 3.097 ( -2.351 0.753 4.660) 5.273 3.184 ( -5.184 8.580 -0.550) 10.039 3.274 ( 2.654 7.035 0.463) 7.533 3.447 ( 2.007 2.399 2.211) 3.830 3.541 ( -0.173 -2.474 -1.391) 2.844 3.608 ( -0.193 -2.254 -3.933) 4.538 3.811 ( 4.695 -4.515 4.115) 7.705 3.901 ( -1.960 -4.289 0.424) 4.734 3.953 ( -3.186 -1.444 -2.519) 4.311 3.984 ( -2.993 -6.631 -0.485) 7.291 7.782 ( -0.765 1.066 1.437) 1.946 7.903 ( -1.424 -2.459 -2.258) 3.629 8.030 ( -0.453 0.414 -0.029) 0.614 8.056 ( 0.206 0.664 -0.584) 0.907 8.160 ( 1.547 1.869 1.269) 2.738 8.230 ( 0.513 1.744 -0.946) 2.049 8.329 ( 1.606 -0.568 -0.001) 1.704 8.503 ( -2.592 -5.212 0.978) 5.903 ======================= Grid point 33 (25/52) ======================= q-point: ( 0.76 -0.10 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( -1.608 0.032 -0.937) 1.862 0.763 ( -2.144 -1.186 -3.315) 4.122 0.818 ( -0.311 -0.973 2.561) 2.758 0.898 ( 3.387 0.269 2.142) 4.016 1.034 ( -1.165 -0.318 -1.326) 1.794 1.110 ( 2.494 0.001 -0.957) 2.671 1.381 ( -2.342 3.181 0.864) 4.044 1.458 ( 0.155 -1.355 1.343) 1.914 1.571 ( -6.031 -0.240 -0.337) 6.045 1.644 ( 1.568 0.663 -0.129) 1.708 1.713 ( 2.892 -3.242 -0.526) 4.376 1.770 ( 6.682 -4.020 6.256) 9.997 1.992 ( -6.589 3.085 -11.417) 13.538 2.253 ( 9.124 -5.138 -10.829) 15.064 2.335 ( -1.691 7.043 11.930) 13.956 2.552 ( 2.557 -7.631 7.844) 11.238 2.898 ( -1.909 6.113 -0.490) 6.423 2.996 ( -2.023 -1.795 -3.785) 4.652 3.151 ( -8.142 7.434 1.997) 11.205 3.305 ( 2.841 5.868 -1.147) 6.619 3.387 ( -8.054 -1.810 0.593) 8.277 3.446 ( -1.210 3.121 -0.916) 3.471 3.523 ( 1.729 0.319 -0.578) 1.850 3.583 ( 3.725 -6.752 -1.267) 7.815 3.722 ( 0.552 0.997 2.122) 2.408 3.808 ( 3.706 -4.812 0.393) 6.086 3.879 ( 0.418 -0.370 -1.400) 1.507 3.943 ( 3.377 -2.919 0.734) 4.524 7.786 ( -1.818 1.248 -0.633) 2.294 7.868 ( 2.737 -1.130 0.336) 2.980 8.039 ( -0.249 0.441 0.162) 0.532 8.060 ( 0.595 -0.441 0.064) 0.743 8.216 ( -3.163 2.370 -0.087) 3.954 8.303 ( -2.962 -1.968 1.008) 3.696 8.316 ( 2.060 1.931 0.867) 2.954 8.366 ( 4.025 -3.523 -1.692) 5.610 ======================= Grid point 34 (26/52) ======================= q-point: (-0.24 -0.10 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( -3.698 -3.783 -4.297) 6.816 0.734 ( -3.075 -0.751 -3.485) 4.708 0.899 ( 1.438 2.426 1.901) 3.401 0.934 ( 2.478 -1.345 4.723) 5.500 1.056 ( -0.091 5.632 -0.203) 5.636 1.162 ( 3.867 -2.416 0.397) 4.577 1.387 ( -0.653 0.181 2.918) 2.996 1.427 ( 0.033 -2.001 -0.216) 2.013 1.584 ( 2.052 0.620 -4.529) 5.011 1.610 ( 1.124 4.411 -0.196) 4.556 1.725 ( -0.095 -0.357 -2.191) 2.222 1.860 ( 0.818 0.344 -3.505) 3.615 2.023 ( 6.503 2.997 -0.232) 7.164 2.218 ( -3.136 -6.527 13.135) 14.999 2.446 ( 8.947 2.436 -5.514) 10.788 2.660 ( 4.090 1.245 0.938) 4.377 2.737 ( -7.198 -2.808 -2.638) 8.164 2.898 ( -8.536 -4.788 -2.411) 10.080 3.093 ( -2.925 0.839 4.596) 5.512 3.163 ( -8.310 2.770 3.100) 9.292 3.340 ( -3.937 -5.896 -1.823) 7.320 3.384 ( -5.203 5.149 0.869) 7.372 3.509 ( 0.994 -1.116 -2.828) 3.199 3.709 ( 4.610 2.761 -1.524) 5.586 3.762 ( 5.723 -4.758 1.017) 7.512 3.890 ( 1.757 -1.022 0.465) 2.085 3.917 ( 3.500 4.264 -0.487) 5.538 4.007 ( 4.459 2.489 -1.069) 5.217 7.787 ( -0.702 1.960 0.607) 2.169 7.903 ( 1.396 -2.632 1.368) 3.278 8.034 ( 0.333 0.524 0.096) 0.628 8.074 ( 0.381 0.455 0.234) 0.638 8.128 ( -2.543 -0.132 -1.922) 3.190 8.268 ( -1.411 1.526 -0.102) 2.081 8.309 ( 0.398 -2.493 -1.195) 2.793 8.495 ( 4.911 2.042 1.196) 5.451 ======================= Grid point 36 (27/52) ======================= q-point: (-0.55 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 0.328 -5.716 -2.218) 6.140 0.767 ( -3.508 1.604 1.049) 3.997 0.848 ( -0.958 -0.192 -1.830) 2.074 0.973 ( -0.316 -2.728 -2.163) 3.496 1.064 ( -0.803 2.041 -0.939) 2.386 1.179 ( 2.832 -2.708 3.793) 5.453 1.339 ( 1.595 -0.547 0.246) 1.704 1.483 ( -3.074 -0.844 3.416) 4.673 1.632 ( 4.063 1.069 -1.280) 4.392 1.753 ( -2.160 -0.321 2.154) 3.068 1.767 ( -4.461 1.928 1.417) 5.062 2.039 ( -3.976 0.724 1.626) 4.356 2.089 ( 5.158 -1.809 -7.154) 9.003 2.176 ( 4.719 -2.815 0.813) 5.555 2.407 ( 0.746 1.024 -7.213) 7.323 2.590 ( 0.595 -1.590 4.104) 4.442 2.725 ( -2.513 3.649 0.538) 4.463 2.775 ( -1.270 -2.112 2.522) 3.526 2.895 ( 0.458 1.396 3.711) 3.992 3.035 ( -2.319 0.002 0.808) 2.456 3.160 ( 6.604 -1.197 1.095) 6.801 3.264 ( -3.254 -1.611 -5.062) 6.230 3.575 ( 0.367 4.946 0.695) 5.008 3.760 ( -2.505 -5.698 1.338) 6.366 3.940 ( -0.150 -1.331 -3.072) 3.352 4.001 ( 0.019 4.522 -1.339) 4.716 4.020 ( 1.449 -0.864 -0.793) 1.864 4.117 ( -0.013 5.641 2.383) 6.124 7.781 ( -1.712 0.305 0.264) 1.759 7.865 ( 4.037 1.410 -0.437) 4.299 8.049 ( -0.268 1.178 -0.388) 1.269 8.099 ( 0.076 0.182 0.089) 0.216 8.140 ( -1.309 -0.274 -0.017) 1.337 8.255 ( 2.152 0.808 0.695) 2.401 8.281 ( -3.246 0.054 -1.851) 3.737 8.603 ( 0.448 -1.985 1.430) 2.487 ======================= Grid point 37 (28/52) ======================= q-point: (-0.55 -0.12 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( 1.542 -7.292 -4.186) 8.548 0.722 ( 1.386 -2.386 2.207) 3.533 0.814 ( -2.004 -1.155 -0.389) 2.346 0.925 ( -0.955 2.046 1.833) 2.909 1.079 ( 0.718 -0.475 -1.378) 1.625 1.134 ( -0.448 -3.992 4.045) 5.701 1.384 ( -1.010 1.441 1.163) 2.109 1.480 ( 0.875 1.529 -1.561) 2.354 1.583 ( -3.512 -0.265 -0.488) 3.556 1.660 ( -6.096 2.149 6.589) 9.230 1.772 ( 2.582 1.216 -2.011) 3.491 1.997 ( -4.754 1.725 3.713) 6.274 2.064 ( -1.384 -3.088 -10.764) 11.283 2.253 ( 6.562 -1.595 -0.196) 6.756 2.427 ( 9.276 -7.617 -4.092) 12.682 2.543 ( -3.475 -0.846 -1.584) 3.912 2.679 ( 3.082 -4.083 9.307) 10.620 2.757 ( -3.725 7.368 3.562) 8.992 3.000 ( 3.728 -4.800 1.331) 6.222 3.102 ( -2.660 -0.909 -4.568) 5.363 3.202 ( 6.588 5.378 -2.303) 8.811 3.331 ( 5.180 2.816 2.297) 6.328 3.540 ( -3.756 -6.690 1.419) 7.802 3.656 ( -0.308 0.260 3.904) 3.925 3.871 ( -2.218 1.119 -4.786) 5.393 3.973 ( -2.324 -1.574 -0.941) 2.961 4.081 ( -1.849 4.164 -4.146) 6.160 4.262 ( -4.953 9.461 1.935) 10.853 7.774 ( -1.279 2.118 0.174) 2.481 8.017 ( -1.199 1.125 -0.964) 1.906 8.032 ( -1.047 -0.766 0.137) 1.305 8.090 ( -0.089 1.525 -0.597) 1.641 8.135 ( 2.794 3.159 -0.665) 4.270 8.216 ( -1.382 -0.754 -1.545) 2.206 8.301 ( 1.324 -0.845 -0.321) 1.603 8.543 ( -1.703 -1.937 3.207) 4.115 ======================= Grid point 38 (29/52) ======================= q-point: (-0.55 -0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( 7.068 3.788 -7.697) 11.115 0.654 ( 3.864 -5.487 -5.483) 8.666 0.848 ( 1.445 1.766 2.709) 3.542 0.949 ( -0.017 0.465 -0.200) 0.507 1.055 ( -0.114 -1.485 3.661) 3.953 1.123 ( 3.100 0.487 2.001) 3.722 1.360 ( -3.786 0.096 0.491) 3.819 1.487 ( 0.928 2.725 -3.834) 4.795 1.559 ( -2.377 1.914 5.163) 5.997 1.793 ( 2.695 8.519 5.991) 10.758 1.801 ( 2.191 -2.314 0.651) 3.253 1.933 ( -4.144 -2.235 1.515) 4.946 1.976 ( 0.695 1.777 -10.112) 10.290 2.259 ( -2.609 -3.025 -2.853) 4.909 2.402 ( 7.269 -8.197 -1.551) 11.065 2.571 ( 1.329 3.390 1.583) 3.970 2.718 ( 2.797 -0.865 3.715) 4.729 2.850 ( 0.394 0.803 6.698) 6.758 2.932 ( 1.095 -4.787 2.176) 5.371 3.018 ( -3.106 3.022 -4.603) 6.322 3.225 ( -3.887 -8.751 1.330) 9.667 3.294 ( 0.819 -1.903 -3.079) 3.711 3.621 ( 1.698 3.678 2.459) 4.739 3.675 ( 4.966 -0.732 1.602) 5.269 3.869 ( -0.496 2.139 -3.323) 3.983 3.947 ( 0.160 2.365 -2.387) 3.364 4.080 ( -4.326 1.968 -3.763) 6.062 4.251 ( -9.995 4.882 1.726) 11.257 7.809 ( -0.997 3.403 0.191) 3.552 7.869 ( -3.903 -2.588 -0.228) 4.689 8.071 ( -0.716 1.001 0.082) 1.233 8.085 ( -0.674 0.992 0.628) 1.354 8.179 ( -0.917 -0.543 -2.466) 2.686 8.258 ( -0.494 -1.622 0.553) 1.783 8.323 ( 2.353 0.351 -3.633) 4.343 8.512 ( 1.568 1.602 4.540) 5.063 ======================= Grid point 41 (30/52) ======================= q-point: ( 0.45 -0.12 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( -1.677 9.254 1.334) 9.499 0.695 ( -1.551 8.248 4.527) 9.536 0.896 ( -1.298 -1.693 -4.744) 5.201 0.969 ( 1.928 -1.753 -4.363) 5.082 1.092 ( -3.330 -2.231 0.520) 4.041 1.164 ( 4.126 -0.633 -0.525) 4.207 1.388 ( -0.347 0.352 0.898) 1.026 1.410 ( 1.141 1.775 -1.778) 2.759 1.558 ( -0.308 -2.897 -1.403) 3.233 1.697 ( -1.914 -1.374 3.606) 4.308 1.772 ( 7.460 -0.960 4.941) 8.999 1.901 ( 3.138 -2.304 -2.725) 4.752 2.067 ( -4.720 2.476 -6.253) 8.217 2.114 ( 4.162 -5.434 -0.623) 6.873 2.495 ( -4.655 0.791 5.266) 7.073 2.580 ( 0.298 -2.897 5.954) 6.628 2.695 ( -4.980 4.579 -2.823) 7.330 2.852 ( 1.972 0.823 2.950) 3.643 3.086 ( -5.647 4.081 -6.209) 9.332 3.147 ( -0.983 3.849 -5.570) 6.841 3.260 ( -2.876 3.111 2.644) 4.994 3.420 ( -0.067 0.599 -0.805) 1.005 3.549 ( 1.392 -3.823 1.438) 4.315 3.691 ( 1.484 4.031 -1.002) 4.411 3.725 ( -0.779 -5.924 2.063) 6.321 3.900 ( 2.092 1.198 0.324) 2.432 3.999 ( 1.657 -1.967 0.844) 2.707 4.112 ( 7.347 -6.504 2.223) 10.061 7.800 ( -1.084 -0.848 -2.244) 2.632 7.903 ( 3.332 1.416 1.184) 3.809 8.048 ( 0.573 -1.092 -0.092) 1.237 8.075 ( -0.674 -1.847 1.024) 2.217 8.128 ( 0.198 1.056 0.823) 1.354 8.240 ( -3.711 -1.019 1.052) 3.990 8.295 ( 0.772 1.576 0.456) 1.813 8.553 ( 3.311 -2.317 -2.262) 4.631 ======================= Grid point 43 (31/52) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( -0.950 11.038 -0.000) 11.079 0.538 ( -10.922 11.643 -0.000) 15.964 0.852 ( 4.442 3.893 0.000) 5.906 0.925 ( 0.227 10.000 -0.000) 10.003 1.136 ( -0.203 -2.378 0.000) 2.386 1.273 ( -2.517 3.004 -0.000) 3.919 1.369 ( 2.132 -7.387 0.000) 7.688 1.396 ( -2.713 6.700 -0.000) 7.229 1.633 ( 1.502 -2.145 0.000) 2.618 1.689 ( 2.721 -0.166 0.000) 2.726 1.845 ( -4.915 -5.633 0.000) 7.475 1.926 ( -3.304 -1.598 -0.000) 3.670 2.185 ( 5.959 5.942 0.000) 8.415 2.234 ( 5.111 -2.617 0.000) 5.742 2.342 ( 0.303 -5.544 0.000) 5.553 2.485 ( -2.904 7.586 -0.000) 8.123 2.743 ( -2.849 -0.649 -0.000) 2.922 2.791 ( 8.733 -5.776 0.000) 10.470 2.968 ( -8.332 -0.612 -0.000) 8.354 2.987 ( 1.647 5.895 -0.000) 6.120 3.166 ( 2.850 0.636 0.000) 2.920 3.449 ( -1.983 -3.108 0.000) 3.687 3.519 ( -2.462 -2.546 0.000) 3.542 3.705 ( 4.478 -2.101 0.000) 4.946 3.909 ( -2.610 0.487 -0.000) 2.656 3.950 ( 0.188 1.534 -0.000) 1.546 4.049 ( 1.105 0.044 0.000) 1.106 4.169 ( -2.053 -2.789 0.000) 3.463 7.795 ( 0.867 1.913 -0.000) 2.100 7.873 ( -2.750 -4.078 0.000) 4.918 8.076 ( 0.692 -2.216 0.000) 2.321 8.098 ( 1.887 0.215 0.000) 1.899 8.150 ( -0.804 -0.118 -0.000) 0.813 8.175 ( 2.051 1.956 0.000) 2.834 8.270 ( -1.080 0.621 -0.000) 1.246 8.689 ( -0.400 -1.545 0.000) 1.596 ======================= Grid point 44 (32/52) ======================= q-point: ( 0.14 -0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( -5.812 8.387 -0.000) 10.204 0.652 ( 0.643 4.183 -0.000) 4.232 0.886 ( 3.234 -4.502 0.000) 5.543 1.033 ( -1.887 -2.751 0.000) 3.336 1.125 ( 1.203 3.425 -0.000) 3.631 1.192 ( -4.954 -3.384 -0.000) 5.999 1.360 ( 5.310 -1.520 0.000) 5.523 1.415 ( -2.370 2.374 -0.000) 3.354 1.604 ( -5.670 -3.115 -0.000) 6.469 1.691 ( 1.185 2.386 -0.000) 2.664 1.709 ( -6.109 -0.681 -0.000) 6.146 1.809 ( -1.659 -2.527 0.000) 3.023 2.216 ( -4.639 1.974 -0.000) 5.042 2.419 ( 1.972 6.000 -0.000) 6.316 2.422 ( 9.731 2.981 0.000) 10.177 2.561 ( -5.833 0.565 -0.000) 5.860 2.680 ( -0.417 -3.443 0.000) 3.468 2.765 ( 0.257 1.384 -0.000) 1.408 2.901 ( 11.092 -4.727 0.000) 12.057 3.165 ( 8.312 -1.512 0.000) 8.449 3.239 ( 4.559 -0.107 0.000) 4.560 3.349 ( -4.664 -4.623 -0.000) 6.567 3.459 ( 1.021 4.945 -0.000) 5.049 3.766 ( -2.521 -1.879 -0.000) 3.144 3.881 ( 0.291 4.045 -0.000) 4.055 3.922 ( -6.415 3.872 -0.000) 7.492 4.025 ( -3.938 -4.556 0.000) 6.022 4.038 ( -1.497 -1.132 -0.000) 1.877 7.782 ( -0.029 -2.662 0.000) 2.662 7.906 ( 3.496 4.424 -0.000) 5.639 8.052 ( 0.440 -1.395 0.000) 1.463 8.091 ( -3.353 -0.999 -0.000) 3.499 8.099 ( -0.836 -0.039 -0.000) 0.837 8.253 ( -0.286 -0.633 0.000) 0.694 8.272 ( 2.386 2.034 0.000) 3.135 8.603 ( -3.835 -2.138 -0.000) 4.391 ======================= Grid point 45 (33/52) ======================= q-point: ( 0.14 -0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( 0.686 5.116 -0.000) 5.162 0.668 ( 1.638 -1.853 0.000) 2.473 0.828 ( 1.284 -2.616 0.000) 2.915 0.939 ( 0.124 -6.398 0.000) 6.399 1.080 ( -3.451 3.371 -0.000) 4.825 1.134 ( -1.605 -1.471 -0.000) 2.177 1.434 ( -4.480 -1.909 -0.000) 4.870 1.438 ( 5.327 -2.250 0.000) 5.782 1.488 ( 6.228 2.060 0.000) 6.560 1.538 ( -4.930 -0.528 -0.000) 4.958 1.782 ( -2.215 2.364 -0.000) 3.240 1.789 ( 0.231 3.251 -0.000) 3.259 2.127 ( -8.901 3.703 -0.000) 9.640 2.302 ( -13.005 0.826 -0.000) 13.031 2.537 ( -1.660 -5.099 0.000) 5.363 2.560 ( 4.144 2.452 0.000) 4.815 2.738 ( 12.271 0.431 0.000) 12.278 2.854 ( 6.617 -5.552 0.000) 8.638 3.151 ( -3.161 -5.397 0.000) 6.255 3.203 ( 10.453 8.212 0.000) 13.293 3.215 ( 6.836 -5.593 0.000) 8.832 3.411 ( 3.062 -0.579 0.000) 3.117 3.548 ( -0.148 4.854 -0.000) 4.857 3.592 ( -4.198 -6.049 0.000) 7.363 3.856 ( -2.846 1.941 -0.000) 3.445 3.895 ( -5.791 0.110 -0.000) 5.792 3.921 ( -6.566 4.664 -0.000) 8.054 4.015 ( -1.882 3.522 -0.000) 3.993 7.750 ( 0.670 -1.142 0.000) 1.324 7.955 ( -4.804 -0.606 -0.000) 4.843 8.042 ( -0.215 -0.004 -0.000) 0.215 8.078 ( -0.890 -0.100 -0.000) 0.895 8.131 ( 5.342 4.092 0.000) 6.729 8.248 ( 2.070 -0.243 0.000) 2.084 8.337 ( 0.546 0.566 -0.000) 0.786 8.461 ( -5.644 -1.398 -0.000) 5.814 ======================= Grid point 46 (34/52) ======================= q-point: ( 0.14 -0.14 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 1.229 3.571 -0.000) 3.777 0.797 ( 7.946 5.536 0.000) 9.684 0.855 ( 2.033 -3.983 0.000) 4.472 0.920 ( 3.303 4.284 -0.000) 5.410 1.057 ( -0.670 -2.024 0.000) 2.132 1.064 ( -5.776 2.379 -0.000) 6.247 1.369 ( 1.480 -0.800 0.000) 1.683 1.472 ( 1.950 -2.806 0.000) 3.417 1.522 ( 3.491 -1.740 0.000) 3.901 1.661 ( 0.162 3.125 -0.000) 3.130 1.809 ( -3.044 5.135 -0.000) 5.969 1.816 ( 2.835 0.864 0.000) 2.964 2.110 ( -0.441 7.518 -0.000) 7.531 2.136 ( -10.254 6.937 -0.000) 12.380 2.367 ( -4.225 -4.866 0.000) 6.445 2.597 ( 1.010 -10.561 0.000) 10.609 2.864 ( -2.976 6.589 -0.000) 7.230 2.936 ( 7.278 -3.517 0.000) 8.084 3.016 ( 7.393 -9.363 0.000) 11.930 3.108 ( -1.219 -8.382 0.000) 8.470 3.316 ( -2.517 -8.039 0.000) 8.424 3.406 ( 4.454 -0.986 0.000) 4.562 3.547 ( -0.624 2.636 -0.000) 2.709 3.695 ( -1.903 5.179 -0.000) 5.518 3.843 ( 1.607 5.065 -0.000) 5.314 3.862 ( -3.041 3.791 -0.000) 4.860 3.929 ( -0.888 4.063 -0.000) 4.159 4.013 ( -4.612 2.919 -0.000) 5.458 7.763 ( 1.474 0.143 0.000) 1.481 7.868 ( -1.100 -1.147 0.000) 1.589 8.036 ( -0.443 0.299 -0.000) 0.534 8.060 ( -0.686 -0.161 -0.000) 0.705 8.201 ( 0.315 -0.247 0.000) 0.401 8.260 ( -3.607 -3.063 -0.000) 4.732 8.381 ( -2.827 1.060 -0.000) 3.019 8.423 ( 5.370 5.619 -0.000) 7.772 ======================= Grid point 47 (35/52) ======================= q-point: ( 0.14 -0.14 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( -7.155 -2.326 -0.000) 7.524 0.820 ( -0.785 -1.731 0.000) 1.901 0.916 ( -6.254 -3.808 -0.000) 7.322 1.048 ( 0.985 2.914 -0.000) 3.076 1.057 ( 2.922 2.490 0.000) 3.839 1.139 ( 6.106 4.035 0.000) 7.319 1.418 ( 0.816 -6.401 0.000) 6.453 1.473 ( 1.526 6.952 -0.000) 7.118 1.553 ( -0.618 3.695 -0.000) 3.747 1.562 ( -2.820 -2.433 -0.000) 3.725 1.839 ( 0.395 0.002 0.000) 0.395 2.029 ( 3.830 6.842 -0.000) 7.842 2.166 ( -0.425 6.772 -0.000) 6.785 2.208 ( -4.838 0.672 -0.000) 4.884 2.240 ( -6.644 -13.114 0.000) 14.701 2.420 ( 8.373 10.713 -0.000) 13.597 2.757 ( -6.736 -7.210 0.000) 9.867 2.858 ( -1.308 -4.174 0.000) 4.374 3.067 ( 0.328 0.089 0.000) 0.340 3.069 ( 5.498 -6.266 0.000) 8.336 3.133 ( 3.073 -5.646 0.000) 6.428 3.480 ( -2.207 -1.403 -0.000) 2.616 3.501 ( 6.670 -2.785 0.000) 7.228 3.643 ( -9.432 6.361 -0.000) 11.377 3.924 ( 2.487 -0.266 0.000) 2.501 3.946 ( -3.966 3.167 -0.000) 5.076 4.000 ( 0.236 3.011 -0.000) 3.021 4.084 ( 4.501 3.927 0.000) 5.973 7.799 ( 0.515 0.619 -0.000) 0.806 7.858 ( 2.991 -2.419 0.000) 3.847 8.044 ( -0.121 -0.041 -0.000) 0.128 8.049 ( -0.781 2.488 -0.000) 2.607 8.165 ( -1.277 -0.681 -0.000) 1.448 8.192 ( -0.852 -0.080 -0.000) 0.856 8.329 ( -1.989 -1.248 -0.000) 2.348 8.609 ( 2.934 3.638 -0.000) 4.674 ======================= Grid point 50 (36/52) ======================= q-point: (-0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.257 ( 0.000 0.000 -11.662) 11.662 0.257 ( 0.000 0.000 -11.662) 11.662 0.474 ( 0.000 0.000 -19.713) 19.713 0.895 ( 0.000 0.000 -2.061) 2.061 1.073 ( -0.000 -0.000 4.984) 4.984 1.073 ( -0.000 -0.000 4.984) 4.984 1.338 ( 0.000 0.000 -6.171) 6.171 1.338 ( 0.000 0.000 -6.171) 6.171 1.720 ( -0.000 -0.000 0.283) 0.283 1.797 ( -0.000 -0.000 2.365) 2.365 1.966 ( -0.000 -0.000 4.514) 4.514 1.966 ( -0.000 -0.000 4.514) 4.514 1.976 ( -0.000 -0.000 1.172) 1.172 2.402 ( -0.000 -0.000 7.976) 7.976 2.402 ( -0.000 -0.000 7.976) 7.976 2.435 ( 0.000 0.000 -4.908) 4.908 2.527 ( -0.000 -0.000 5.230) 5.230 2.929 ( 0.000 0.000 -5.379) 5.379 3.005 ( 0.000 0.000 -6.972) 6.972 3.005 ( 0.000 0.000 -6.972) 6.972 3.016 ( -0.000 -0.000 5.454) 5.454 3.537 ( -0.000 -0.000 3.559) 3.559 3.537 ( -0.000 -0.000 3.559) 3.559 3.590 ( -0.000 -0.000 6.120) 6.120 3.866 ( 0.000 0.000 -3.687) 3.687 3.866 ( 0.000 0.000 -3.687) 3.687 4.030 ( 0.000 0.000 -9.037) 9.037 4.739 ( -0.000 -0.000 3.554) 3.554 8.041 ( -0.000 -0.000 0.135) 0.135 8.041 ( -0.000 -0.000 0.135) 0.135 8.051 ( 0.000 0.000 -0.810) 0.810 8.116 ( -0.000 -0.000 0.101) 0.101 8.158 ( 0.000 0.000 -0.622) 0.622 8.158 ( 0.000 0.000 -0.622) 0.622 8.258 ( 0.000 0.000 -0.806) 0.806 8.413 ( -0.000 -0.000 1.256) 1.256 ======================= Grid point 53 (37/52) ======================= q-point: (-0.17 -0.17 0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 4.475 -0.958 -0.504) 4.604 0.767 ( -0.173 -2.075 -1.978) 2.872 0.851 ( -1.474 -1.931 2.799) 3.706 0.873 ( -3.223 0.323 1.752) 3.683 1.052 ( -0.196 0.537 0.062) 0.575 1.099 ( -1.763 -0.466 -1.785) 2.551 1.411 ( 0.736 1.431 2.466) 2.945 1.440 ( 1.164 -0.752 0.307) 1.419 1.583 ( 1.958 2.016 0.687) 2.893 1.633 ( 2.603 -3.432 -0.235) 4.314 1.694 ( -2.937 -0.603 -0.683) 3.075 1.772 ( -5.952 -3.207 4.465) 8.103 2.019 ( 4.897 1.142 -11.704) 12.738 2.239 ( -8.333 -4.357 -10.044) 13.759 2.306 ( 3.461 8.238 11.095) 14.246 2.569 ( -3.810 -7.820 8.224) 11.971 2.861 ( 4.259 7.806 -3.747) 9.649 3.023 ( 1.425 -1.783 -1.361) 2.658 3.155 ( 5.754 6.059 2.399) 8.693 3.333 ( -1.376 0.493 1.130) 1.847 3.384 ( 3.784 5.735 0.370) 6.881 3.448 ( 4.200 -0.351 -0.652) 4.265 3.493 ( 0.745 -1.315 -3.093) 3.443 3.581 ( -6.763 -1.974 -1.233) 7.152 3.744 ( 0.929 -1.064 3.548) 3.818 3.799 ( -4.086 -4.552 -0.043) 6.117 3.892 ( 0.510 -1.888 -1.005) 2.199 3.920 ( -3.561 -0.967 -0.746) 3.764 7.805 ( 0.718 0.411 1.004) 1.301 7.856 ( -2.065 -1.121 -0.740) 2.463 8.040 ( 0.385 0.419 0.263) 0.626 8.059 ( -0.596 -0.244 -0.140) 0.659 8.214 ( 4.790 2.583 -0.320) 5.451 8.281 ( -1.880 3.112 -0.941) 3.755 8.301 ( 1.672 -1.776 -0.274) 2.455 8.400 ( -4.276 -4.471 1.196) 6.301 ======================= Grid point 57 (38/52) ======================= q-point: (-0.48 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( -2.042 -6.122 -6.193) 8.944 0.717 ( 1.748 -5.736 -3.274) 6.832 0.842 ( -1.167 0.487 -0.333) 1.308 0.934 ( -0.730 -1.607 0.918) 1.989 1.064 ( 1.200 -2.023 0.924) 2.528 1.134 ( 0.429 -2.830 3.378) 4.428 1.368 ( 1.193 4.343 -0.735) 4.564 1.510 ( -2.390 2.706 1.904) 4.082 1.616 ( 3.327 -2.079 -1.400) 4.165 1.730 ( -2.581 -2.479 0.875) 3.684 1.816 ( -6.502 3.016 1.862) 7.405 2.015 ( 9.113 -1.368 3.155) 9.740 2.059 ( 4.632 -3.748 -7.478) 9.562 2.136 ( -5.949 0.997 3.887) 7.176 2.309 ( 0.311 -7.244 -4.628) 8.602 2.632 ( -1.079 0.784 -3.127) 3.399 2.665 ( -2.110 -6.606 8.251) 10.778 2.800 ( -1.545 3.932 2.457) 4.887 2.975 ( 2.550 1.020 2.423) 3.663 3.045 ( 0.439 4.951 -0.493) 4.995 3.148 ( 2.346 0.155 -3.140) 3.922 3.261 ( -0.236 1.493 -0.952) 1.786 3.625 ( -3.729 -6.456 1.776) 7.664 3.657 ( 0.374 0.659 3.316) 3.401 3.895 ( 0.073 -0.998 -3.836) 3.964 3.988 ( 0.971 -1.674 -1.346) 2.357 4.102 ( -0.008 5.096 -5.120) 7.224 4.310 ( 0.441 10.929 2.177) 11.153 7.813 ( -2.359 2.968 -0.364) 3.809 7.911 ( 5.988 3.057 -0.727) 6.762 8.080 ( 0.270 1.333 -0.311) 1.395 8.108 ( 0.227 0.655 0.416) 0.809 8.137 ( -3.298 0.141 -0.729) 3.381 8.256 ( 0.584 -1.020 -0.529) 1.289 8.284 ( -2.532 0.370 -2.315) 3.450 8.549 ( 1.188 -3.475 3.949) 5.392 ======================= Grid point 58 (39/52) ======================= q-point: (-0.48 -0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.500 ( 4.245 1.782 -9.897) 10.916 0.607 ( 0.963 -7.075 -6.068) 9.370 0.841 ( -1.211 2.097 2.128) 3.224 0.934 ( 2.330 -1.198 -2.789) 3.826 1.032 ( 2.251 -2.638 4.785) 5.910 1.074 ( 1.235 -2.475 0.984) 2.935 1.424 ( -2.547 1.216 0.607) 2.887 1.488 ( -1.287 2.076 -5.334) 5.866 1.643 ( -0.436 3.270 0.722) 3.377 1.705 ( -1.841 -1.091 8.165) 8.441 1.784 ( 1.707 3.644 -0.898) 4.123 1.983 ( -0.866 -1.820 -7.498) 7.764 2.035 ( -4.832 -1.341 2.986) 5.836 2.192 ( 9.170 -3.775 1.112) 9.979 2.279 ( 2.904 -4.942 2.818) 6.387 2.541 ( 2.362 -2.630 0.961) 3.663 2.604 ( 4.037 -0.575 5.202) 6.610 2.895 ( 1.619 -3.736 4.145) 5.810 2.923 ( -5.096 7.377 -1.815) 9.148 3.103 ( -3.500 1.025 -5.460) 6.566 3.227 ( 3.659 -2.253 -4.646) 6.329 3.344 ( -4.673 -3.898 4.132) 7.355 3.503 ( 6.607 4.556 3.499) 8.755 3.613 ( 1.519 -3.762 3.522) 5.373 3.910 ( -1.492 1.395 -3.447) 4.007 3.946 ( -0.443 -0.420 -2.082) 2.169 4.163 ( -3.386 3.324 -7.403) 8.793 4.441 ( -7.482 7.203 2.933) 10.792 7.848 ( -2.797 5.155 -0.964) 5.944 7.982 ( -6.493 -2.613 -0.346) 7.008 8.072 ( 0.921 2.335 -0.033) 2.510 8.101 ( -0.874 0.426 0.586) 1.136 8.198 ( 0.454 -0.571 -1.447) 1.620 8.213 ( 3.641 1.796 -2.695) 4.873 8.285 ( 0.489 0.049 -0.630) 0.799 8.487 ( 1.351 -3.302 4.595) 5.817 ======================= Grid point 64 (40/52) ======================= q-point: ( 0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( -2.164 7.159 -0.000) 7.479 0.736 ( -8.620 6.097 -0.000) 10.559 0.837 ( -0.003 -0.988 0.000) 0.988 1.069 ( -1.101 -4.027 0.000) 4.175 1.093 ( 1.741 3.671 -0.000) 4.063 1.234 ( 4.239 -5.235 0.000) 6.736 1.307 ( -3.861 -0.262 -0.000) 3.870 1.494 ( -3.974 -0.066 -0.000) 3.974 1.632 ( 3.416 2.025 0.000) 3.971 1.655 ( 8.000 0.261 0.000) 8.004 1.748 ( -6.648 -3.109 -0.000) 7.339 1.970 ( -10.696 4.298 -0.000) 11.528 2.206 ( 8.087 -3.991 0.000) 9.018 2.262 ( 2.355 1.900 0.000) 3.026 2.318 ( 7.259 6.531 0.000) 9.765 2.629 ( -3.940 4.654 -0.000) 6.098 2.647 ( 10.501 -6.218 0.000) 12.204 2.742 ( -5.072 0.086 -0.000) 5.073 2.914 ( -8.301 -3.928 -0.000) 9.184 3.055 ( 1.120 -0.622 0.000) 1.281 3.148 ( 4.187 -0.310 0.000) 4.199 3.435 ( -3.624 -5.608 0.000) 6.677 3.455 ( -0.678 3.607 -0.000) 3.670 3.752 ( 3.725 5.080 -0.000) 6.299 3.898 ( -1.753 -0.297 -0.000) 1.778 3.986 ( 0.136 2.206 -0.000) 2.210 4.043 ( 1.007 -0.561 0.000) 1.152 4.099 ( -2.383 -3.968 0.000) 4.628 7.804 ( -2.136 -2.472 0.000) 3.266 7.835 ( 2.832 1.790 0.000) 3.351 8.045 ( 0.174 -0.556 0.000) 0.583 8.098 ( 1.315 -0.099 0.000) 1.319 8.146 ( -1.468 -0.241 -0.000) 1.488 8.214 ( 2.437 1.771 0.000) 3.012 8.285 ( -2.507 0.900 -0.000) 2.663 8.648 ( -0.151 -2.515 0.000) 2.520 ======================= Grid point 65 (41/52) ======================= q-point: ( 0.21 -0.21 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( -2.397 -1.354 -0.000) 2.753 0.695 ( -3.175 3.183 -0.000) 4.496 0.801 ( -0.219 -1.134 0.000) 1.155 0.956 ( -1.432 -5.818 0.000) 5.991 1.131 ( -1.678 -1.578 -0.000) 2.303 1.148 ( 0.270 -0.767 0.000) 0.813 1.369 ( 4.828 2.770 0.000) 5.566 1.397 ( -0.540 -2.800 0.000) 2.851 1.571 ( -7.695 0.098 -0.000) 7.696 1.672 ( -5.909 -3.062 -0.000) 6.656 1.765 ( 2.431 3.720 -0.000) 4.444 1.838 ( -5.013 4.259 -0.000) 6.577 2.275 ( -2.319 1.344 -0.000) 2.681 2.435 ( 11.006 -0.738 0.000) 11.031 2.457 ( 0.878 -1.930 0.000) 2.120 2.581 ( -8.573 1.015 -0.000) 8.633 2.617 ( -3.176 -1.835 -0.000) 3.668 2.676 ( 8.942 -7.710 0.000) 11.807 2.974 ( 10.201 9.278 0.000) 13.789 3.077 ( 5.741 -3.607 0.000) 6.780 3.253 ( -4.703 -3.837 -0.000) 6.070 3.295 ( 6.578 1.642 0.000) 6.780 3.558 ( -0.097 4.142 -0.000) 4.143 3.676 ( -3.771 -6.430 0.000) 7.454 3.943 ( -4.699 -1.211 -0.000) 4.853 3.997 ( -3.636 0.998 -0.000) 3.770 4.028 ( -3.388 5.178 -0.000) 6.188 4.031 ( 0.160 5.584 -0.000) 5.586 7.750 ( -0.710 -0.317 -0.000) 0.777 7.990 ( 5.696 2.679 0.000) 6.294 8.052 ( -0.235 1.929 -0.000) 1.943 8.069 ( -3.960 -0.729 -0.000) 4.026 8.095 ( -0.640 -0.244 -0.000) 0.685 8.242 ( -1.532 -0.384 -0.000) 1.580 8.305 ( 2.504 0.972 0.000) 2.686 8.556 ( -3.262 -2.403 -0.000) 4.051 ======================= Grid point 66 (42/52) ======================= q-point: ( 0.21 0.79 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( 4.358 2.147 0.000) 4.858 0.733 ( 1.587 2.421 -0.000) 2.894 0.818 ( 0.830 -4.692 0.000) 4.764 0.861 ( 1.693 5.003 -0.000) 5.281 1.074 ( -0.783 -4.108 0.000) 4.182 1.123 ( 0.003 0.379 -0.000) 0.379 1.391 ( 3.569 -1.616 0.000) 3.918 1.424 ( -6.902 0.715 -0.000) 6.939 1.516 ( -2.332 -0.920 -0.000) 2.506 1.571 ( 5.969 5.712 0.000) 8.262 1.827 ( -1.336 0.371 -0.000) 1.386 1.864 ( -2.515 4.491 -0.000) 5.147 2.176 ( -4.605 -0.708 -0.000) 4.659 2.359 ( -10.323 3.864 -0.000) 11.022 2.468 ( -3.272 -0.422 -0.000) 3.300 2.514 ( 5.609 -6.233 0.000) 8.386 2.718 ( 10.466 -0.911 0.000) 10.505 2.746 ( 10.683 -4.998 0.000) 11.795 3.060 ( -6.888 -1.933 -0.000) 7.154 3.081 ( 3.968 -7.597 0.000) 8.571 3.348 ( 1.487 -0.619 0.000) 1.611 3.373 ( 0.732 -1.787 0.000) 1.931 3.492 ( 2.796 1.329 0.000) 3.096 3.635 ( 3.580 2.633 0.000) 4.444 3.891 ( -4.592 -0.017 -0.000) 4.592 3.916 ( -1.122 3.359 -0.000) 3.542 4.047 ( -8.016 6.927 -0.000) 10.594 4.101 ( -4.310 4.169 -0.000) 5.996 7.751 ( -0.309 1.319 -0.000) 1.355 7.922 ( -4.165 -2.198 -0.000) 4.709 8.045 ( -0.159 0.681 -0.000) 0.699 8.075 ( -0.803 -0.142 -0.000) 0.816 8.203 ( -0.640 1.275 -0.000) 1.427 8.293 ( 7.063 5.325 0.000) 8.846 8.311 ( -1.054 -2.687 0.000) 2.886 8.448 ( -3.373 -0.562 -0.000) 3.419 ======================= Grid point 68 (43/52) ======================= q-point: ( 0.21 -0.21 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 2.962 -3.322 0.000) 4.450 0.807 ( -0.714 -0.300 -0.000) 0.774 0.909 ( 6.510 3.280 0.000) 7.290 0.987 ( 2.919 0.989 0.000) 3.082 1.052 ( 3.058 2.948 0.000) 4.248 1.097 ( -4.790 1.262 -0.000) 4.953 1.375 ( 2.952 1.313 0.000) 3.231 1.380 ( 1.366 -4.331 0.000) 4.541 1.562 ( 0.637 4.213 -0.000) 4.261 1.705 ( -6.653 1.356 -0.000) 6.790 1.855 ( -1.975 -2.204 0.000) 2.959 1.884 ( 8.293 6.002 0.000) 10.237 2.222 ( 5.198 4.962 0.000) 7.186 2.234 ( -4.305 -2.188 -0.000) 4.829 2.396 ( -7.109 -4.140 -0.000) 8.227 2.399 ( -7.504 7.160 -0.000) 10.372 2.823 ( 2.608 -6.194 0.000) 6.721 2.825 ( 6.908 -8.446 0.000) 10.911 2.957 ( 3.169 -6.540 0.000) 7.268 3.012 ( -0.504 7.251 -0.000) 7.269 3.144 ( -2.031 -7.867 0.000) 8.125 3.379 ( 3.950 -1.708 0.000) 4.303 3.567 ( -4.673 -0.174 -0.000) 4.676 3.759 ( 2.783 0.869 0.000) 2.916 3.942 ( -6.561 3.833 -0.000) 7.599 3.956 ( 3.802 4.849 -0.000) 6.162 4.006 ( -2.177 2.930 -0.000) 3.651 4.058 ( -3.658 1.211 -0.000) 3.853 7.790 ( 0.001 2.577 -0.000) 2.577 7.828 ( -0.214 -2.486 0.000) 2.495 8.057 ( -0.847 -0.095 -0.000) 0.852 8.062 ( -0.589 2.002 -0.000) 2.087 8.200 ( -2.085 -2.785 0.000) 3.479 8.207 ( -0.641 0.891 -0.000) 1.097 8.372 ( -2.134 -2.015 -0.000) 2.935 8.531 ( 4.708 4.301 0.000) 6.377 ======================= Grid point 79 (44/52) ======================= q-point: (-0.40 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( -3.217 -0.579 -10.255) 10.764 0.581 ( 3.118 -6.361 -8.088) 10.752 0.868 ( 1.927 -0.039 -2.475) 3.137 0.892 ( -2.837 -0.722 -0.588) 2.985 1.005 ( 0.371 -2.945 2.321) 3.768 1.052 ( 0.469 -4.554 2.177) 5.070 1.465 ( 2.528 1.019 -1.252) 2.999 1.500 ( -2.922 -2.675 -4.346) 5.880 1.649 ( -1.593 4.925 3.120) 6.044 1.679 ( 2.307 0.729 0.679) 2.513 1.873 ( -5.377 1.651 2.246) 6.057 1.964 ( 7.100 -4.283 0.385) 8.301 2.003 ( -0.462 -1.649 -2.880) 3.351 2.157 ( -1.742 1.528 4.208) 4.804 2.219 ( 0.326 -0.743 4.346) 4.421 2.489 ( -0.097 -8.788 9.981) 13.299 2.603 ( -0.950 -3.121 -4.916) 5.900 2.862 ( 0.699 1.104 6.281) 6.416 3.014 ( -1.103 4.471 -5.986) 7.553 3.146 ( 3.301 1.550 -4.585) 5.859 3.152 ( -2.497 0.184 -4.598) 5.236 3.329 ( 2.986 5.380 4.942) 7.892 3.513 ( -5.242 -4.175 3.228) 7.438 3.583 ( 2.135 -6.148 4.090) 7.686 3.917 ( 0.079 1.874 -3.383) 3.869 3.955 ( 0.213 -1.373 -2.012) 2.445 4.201 ( 0.034 3.902 -8.652) 9.491 4.524 ( 0.080 8.859 4.206) 9.807 7.913 ( -3.008 6.766 -1.170) 7.496 7.985 ( 6.292 3.763 -0.495) 7.347 8.092 ( -1.004 -0.179 -0.376) 1.087 8.116 ( 0.413 0.018 0.672) 0.789 8.155 ( -2.758 1.362 -1.015) 3.239 8.219 ( -0.155 -2.434 -1.624) 2.931 8.288 ( -0.750 -0.064 -1.785) 1.937 8.454 ( 0.980 -5.479 4.655) 7.256 ======================= Grid point 86 (45/52) ======================= q-point: ( 0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( -1.320 -3.295 0.000) 3.549 0.751 ( -4.186 0.534 -0.000) 4.220 0.881 ( -5.061 1.946 -0.000) 5.422 0.982 ( -0.903 -4.445 0.000) 4.536 1.128 ( 1.509 0.940 0.000) 1.778 1.129 ( 2.601 -4.744 0.000) 5.411 1.320 ( -0.748 2.649 -0.000) 2.753 1.405 ( 0.709 -4.668 0.000) 4.721 1.660 ( 3.678 0.319 0.000) 3.692 1.722 ( -0.057 2.957 -0.000) 2.958 1.750 ( -5.644 2.679 -0.000) 6.247 2.024 ( -8.660 -0.275 -0.000) 8.664 2.083 ( 9.200 -4.614 0.000) 10.292 2.366 ( 7.574 -4.375 0.000) 8.747 2.411 ( -0.328 8.889 -0.000) 8.895 2.540 ( 5.103 -2.068 0.000) 5.506 2.693 ( -4.242 -4.820 0.000) 6.421 2.729 ( -3.793 3.491 -0.000) 5.155 2.850 ( -1.248 -0.327 -0.000) 1.290 3.029 ( -2.096 -0.435 -0.000) 2.141 3.157 ( 6.800 0.671 0.000) 6.833 3.332 ( -2.946 -3.586 0.000) 4.641 3.559 ( -0.272 5.238 -0.000) 5.245 3.741 ( -2.283 -5.458 0.000) 5.916 4.006 ( 2.150 5.348 -0.000) 5.765 4.008 ( -0.576 -3.573 0.000) 3.619 4.037 ( -0.069 3.844 -0.000) 3.845 4.062 ( -0.449 4.622 -0.000) 4.643 7.779 ( -2.014 0.212 -0.000) 2.025 7.870 ( 5.119 1.815 0.000) 5.431 8.055 ( -0.090 1.331 -0.000) 1.334 8.096 ( 0.798 -0.042 0.000) 0.799 8.143 ( -2.943 0.023 -0.000) 2.943 8.245 ( 2.775 1.100 0.000) 2.986 8.306 ( -3.940 1.018 -0.000) 4.069 8.584 ( 0.666 -3.643 0.000) 3.704 ======================= Grid point 87 (46/52) ======================= q-point: (-0.71 -0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( -1.978 -1.100 -0.000) 2.263 0.687 ( 2.174 -0.546 0.000) 2.241 0.833 ( -2.097 -4.779 0.000) 5.219 0.870 ( -1.935 4.578 -0.000) 4.970 1.094 ( -1.000 -4.649 0.000) 4.755 1.104 ( 1.428 -1.509 0.000) 2.077 1.367 ( -0.938 0.765 -0.000) 1.210 1.466 ( 3.803 6.045 -0.000) 7.142 1.594 ( -4.955 -3.774 -0.000) 6.229 1.598 ( -8.709 2.149 -0.000) 8.970 1.816 ( 2.837 0.736 0.000) 2.931 1.932 ( -4.672 4.290 -0.000) 6.343 2.234 ( 5.904 -4.209 0.000) 7.251 2.349 ( 3.809 -7.018 0.000) 7.985 2.386 ( 6.100 -5.320 0.000) 8.094 2.484 ( 4.763 -7.664 0.000) 9.023 2.608 ( -4.569 -0.110 -0.000) 4.570 2.702 ( -3.956 8.872 -0.000) 9.714 2.993 ( 2.977 -4.917 0.000) 5.747 3.150 ( 3.110 3.628 -0.000) 4.778 3.243 ( 1.812 5.403 -0.000) 5.699 3.304 ( 5.611 -0.313 0.000) 5.620 3.521 ( -3.771 -7.841 0.000) 8.700 3.605 ( -0.226 0.164 -0.000) 0.279 3.943 ( -1.346 1.044 -0.000) 1.703 3.970 ( -2.585 -1.503 -0.000) 2.990 4.173 ( -3.786 8.233 -0.000) 9.061 4.192 ( -3.972 7.540 -0.000) 8.522 7.773 ( -1.717 2.575 -0.000) 3.095 8.026 ( 2.002 1.875 0.000) 2.743 8.032 ( -5.206 -1.882 -0.000) 5.536 8.092 ( -0.724 -0.062 -0.000) 0.727 8.148 ( 5.570 4.933 0.000) 7.440 8.241 ( -2.830 0.513 -0.000) 2.876 8.304 ( 1.615 -1.162 0.000) 1.990 8.502 ( -1.449 -2.987 0.000) 3.319 ======================= Grid point 89 (47/52) ======================= q-point: ( 0.29 0.71 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 3.485 -1.372 0.000) 3.745 0.771 ( 3.451 0.272 0.000) 3.461 0.789 ( 3.479 4.757 -0.000) 5.893 0.954 ( 0.474 0.264 0.000) 0.542 0.991 ( 2.401 -0.179 0.000) 2.408 1.115 ( 2.039 -0.530 0.000) 2.107 1.383 ( -1.218 0.781 -0.000) 1.447 1.433 ( -7.593 -0.430 -0.000) 7.605 1.541 ( 0.525 3.993 -0.000) 4.028 1.714 ( 6.705 7.441 -0.000) 10.016 1.809 ( -2.043 -1.364 -0.000) 2.456 1.914 ( -3.596 -1.635 -0.000) 3.950 2.138 ( 2.219 0.587 0.000) 2.296 2.288 ( -0.093 -10.192 0.000) 10.193 2.461 ( 6.888 -1.925 0.000) 7.152 2.500 ( -1.416 3.583 -0.000) 3.853 2.631 ( 8.500 -4.396 0.000) 9.570 2.774 ( -4.692 6.795 -0.000) 8.258 2.918 ( 2.547 -7.740 0.000) 8.148 3.079 ( -4.730 3.030 -0.000) 5.617 3.208 ( -3.961 -8.392 0.000) 9.280 3.339 ( 0.987 -1.815 0.000) 2.066 3.588 ( 3.861 3.400 0.000) 5.145 3.650 ( 5.645 -1.032 0.000) 5.738 3.913 ( -0.735 2.190 -0.000) 2.310 3.975 ( 0.277 2.111 -0.000) 2.129 4.172 ( -7.020 2.574 -0.000) 7.477 4.178 ( -9.545 5.128 -0.000) 10.835 7.807 ( -1.727 4.177 -0.000) 4.520 7.871 ( -4.020 -2.654 -0.000) 4.817 8.073 ( -0.381 1.765 -0.000) 1.806 8.075 ( -0.927 0.221 -0.000) 0.953 8.219 ( -0.521 0.976 -0.000) 1.106 8.241 ( -1.582 -3.927 0.000) 4.233 8.412 ( -1.512 -3.181 0.000) 3.522 8.414 ( 6.537 5.388 0.000) 8.471 ======================= Grid point 102 (48/52) ======================= q-point: (-0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( 0.000 0.000 -10.276) 10.276 0.504 ( 0.000 0.000 -10.276) 10.276 0.822 ( 0.000 0.000 -11.022) 11.022 0.944 ( 0.000 0.000 -1.949) 1.949 0.971 ( -0.000 -0.000 4.463) 4.463 0.971 ( -0.000 -0.000 4.463) 4.463 1.446 ( 0.000 0.000 -2.930) 2.930 1.446 ( 0.000 0.000 -2.930) 2.930 1.720 ( 0.000 0.000 -0.453) 0.453 1.764 ( -0.000 -0.000 0.708) 0.708 1.879 ( -0.000 -0.000 1.930) 1.930 1.879 ( -0.000 -0.000 1.930) 1.930 1.975 ( 0.000 0.000 -2.500) 2.500 2.217 ( -0.000 -0.000 7.996) 7.996 2.217 ( -0.000 -0.000 7.996) 7.996 2.357 ( -0.000 -0.000 9.911) 9.911 2.564 ( 0.000 0.000 -6.473) 6.473 2.871 ( -0.000 -0.000 7.204) 7.204 3.085 ( 0.000 0.000 -8.216) 8.216 3.146 ( 0.000 0.000 -5.120) 5.120 3.146 ( 0.000 0.000 -5.120) 5.120 3.444 ( -0.000 -0.000 7.240) 7.240 3.465 ( -0.000 -0.000 2.715) 2.715 3.465 ( -0.000 -0.000 2.715) 2.715 3.939 ( 0.000 0.000 -2.552) 2.552 3.939 ( 0.000 0.000 -2.552) 2.552 4.243 ( 0.000 0.000 -9.940) 9.940 4.626 ( -0.000 -0.000 6.649) 6.649 8.038 ( -0.000 -0.000 0.094) 0.094 8.038 ( -0.000 -0.000 0.094) 0.094 8.074 ( 0.000 0.000 -1.138) 1.138 8.111 ( -0.000 -0.000 0.415) 0.415 8.173 ( 0.000 0.000 -0.583) 0.583 8.173 ( 0.000 0.000 -0.583) 0.583 8.285 ( 0.000 0.000 -1.608) 1.608 8.375 ( -0.000 -0.000 2.070) 2.070 ======================= Grid point 109 (49/52) ======================= q-point: (-0.64 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( -1.099 -1.552 0.000) 1.902 0.718 ( -4.608 -2.801 -0.000) 5.393 0.883 ( 2.034 -0.974 0.000) 2.255 0.889 ( -3.114 -3.747 0.000) 4.872 1.060 ( 3.082 -2.241 0.000) 3.811 1.108 ( -0.367 -3.535 0.000) 3.554 1.403 ( -2.060 4.887 -0.000) 5.303 1.412 ( 1.828 5.483 -0.000) 5.779 1.664 ( 5.903 -0.284 0.000) 5.910 1.705 ( -5.182 -4.586 -0.000) 6.920 1.807 ( -6.173 2.823 -0.000) 6.788 1.957 ( 12.547 -2.732 0.000) 12.842 2.081 ( -8.327 1.309 -0.000) 8.429 2.236 ( 7.379 -6.204 0.000) 9.641 2.421 ( -0.527 -9.289 0.000) 9.304 2.436 ( -6.341 -7.637 0.000) 9.926 2.685 ( 5.167 4.341 0.000) 6.749 2.756 ( -7.496 -0.699 -0.000) 7.528 2.966 ( 10.190 9.588 0.000) 13.991 3.035 ( -6.382 1.931 -0.000) 6.668 3.182 ( 5.470 1.507 0.000) 5.674 3.292 ( -2.815 -0.825 -0.000) 2.933 3.601 ( -3.459 -7.269 0.000) 8.050 3.614 ( -0.152 -0.902 0.000) 0.914 3.953 ( 0.864 -1.005 0.000) 1.325 3.997 ( -0.070 -1.216 0.000) 1.218 4.204 ( 0.380 8.536 -0.000) 8.544 4.236 ( 0.200 9.608 -0.000) 9.610 7.817 ( -2.492 3.580 -0.000) 4.362 7.919 ( 6.306 3.038 0.000) 7.000 8.087 ( 1.074 1.388 -0.000) 1.755 8.098 ( 0.356 0.194 0.000) 0.406 8.149 ( -5.044 0.641 -0.000) 5.084 8.256 ( 2.527 -0.075 0.000) 2.528 8.324 ( -4.804 0.629 -0.000) 4.845 8.495 ( 2.242 -5.048 0.000) 5.524 ======================= Grid point 111 (50/52) ======================= q-point: ( 0.36 0.64 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( 1.379 1.470 -0.000) 2.016 0.694 ( 3.256 0.195 0.000) 3.262 0.784 ( -2.250 0.971 -0.000) 2.451 0.949 ( 1.702 3.132 -0.000) 3.564 0.971 ( -1.348 -6.387 0.000) 6.528 1.066 ( 2.436 -2.098 0.000) 3.215 1.413 ( -2.318 2.896 -0.000) 3.709 1.569 ( -3.115 2.505 -0.000) 3.997 1.575 ( 1.916 2.023 -0.000) 2.786 1.641 ( -6.535 2.024 -0.000) 6.841 1.804 ( 2.393 -0.214 0.000) 2.402 1.998 ( -4.269 0.551 -0.000) 4.305 2.121 ( 2.015 -5.224 0.000) 5.599 2.229 ( 9.650 -3.404 0.000) 10.233 2.235 ( 4.556 -7.793 0.000) 9.027 2.356 ( 9.447 -5.546 0.000) 10.955 2.634 ( -4.080 2.970 -0.000) 5.047 2.828 ( 4.532 -2.651 0.000) 5.250 2.961 ( -9.255 7.491 -0.000) 11.907 3.171 ( -3.326 0.760 -0.000) 3.412 3.290 ( 3.955 -0.979 0.000) 4.074 3.293 ( -3.000 -5.650 0.000) 6.398 3.458 ( 6.010 4.075 0.000) 7.262 3.568 ( 2.136 -3.520 0.000) 4.117 3.950 ( -1.921 -0.246 -0.000) 1.937 3.969 ( 0.368 1.027 -0.000) 1.091 4.320 ( -6.357 4.681 -0.000) 7.895 4.331 ( -4.886 6.161 -0.000) 7.863 7.858 ( -3.048 5.647 -0.000) 6.417 7.986 ( -6.417 -2.616 -0.000) 6.929 8.073 ( 0.478 2.340 -0.000) 2.389 8.094 ( -0.835 0.323 -0.000) 0.895 8.210 ( 3.254 1.184 0.000) 3.463 8.256 ( 0.202 -3.407 0.000) 3.413 8.295 ( 2.278 4.567 -0.000) 5.104 8.425 ( 0.533 -4.580 0.000) 4.611 ======================= Grid point 133 (51/52) ======================= q-point: (-0.57 -0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( 0.183 -0.547 0.000) 0.577 0.668 ( -2.130 -1.774 -0.000) 2.772 0.857 ( -4.508 0.901 -0.000) 4.597 0.872 ( 5.385 0.578 0.000) 5.416 1.012 ( 2.920 -2.860 0.000) 4.087 1.018 ( -2.541 -4.366 0.000) 5.052 1.489 ( 4.482 0.263 0.000) 4.489 1.505 ( -6.019 -0.058 -0.000) 6.019 1.639 ( -2.759 3.317 -0.000) 4.315 1.670 ( 5.580 2.860 0.000) 6.270 1.871 ( -9.289 2.669 -0.000) 9.664 1.915 ( 10.374 -1.805 0.000) 10.530 2.101 ( -5.143 0.532 -0.000) 5.170 2.137 ( 4.171 -3.419 0.000) 5.393 2.222 ( 3.018 -8.455 0.000) 8.978 2.244 ( -4.953 -9.320 0.000) 10.554 2.723 ( 5.166 -0.397 0.000) 5.181 2.729 ( -5.023 -1.400 -0.000) 5.214 3.142 ( -8.036 7.286 -0.000) 10.848 3.150 ( 7.550 6.821 0.000) 10.174 3.208 ( 3.131 1.107 0.000) 3.321 3.272 ( 0.096 -1.212 0.000) 1.216 3.475 ( -4.925 -4.256 -0.000) 6.510 3.532 ( 2.218 -6.015 0.000) 6.411 3.958 ( 0.659 0.824 -0.000) 1.055 3.976 ( -0.435 -0.737 0.000) 0.856 4.376 ( 0.459 6.953 -0.000) 6.968 4.396 ( -0.336 5.481 -0.000) 5.491 7.925 ( -3.223 6.574 -0.000) 7.322 7.990 ( 6.129 3.528 0.000) 7.072 8.102 ( -0.034 0.098 0.000) 0.104 8.103 ( 0.083 0.120 0.000) 0.146 8.168 ( -3.904 0.959 -0.000) 4.020 8.236 ( 1.465 -2.217 0.000) 2.657 8.329 ( -3.914 -0.036 -0.000) 3.914 8.383 ( 3.424 -5.106 0.000) 6.148 ======================= Grid point 158 (52/52) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.647 ( 0.000 -0.000 0.000) 0.000 0.647 ( -0.000 -0.000 0.000) 0.000 0.899 ( 0.000 0.000 0.000) 0.000 0.899 ( -0.000 0.000 0.000) 0.000 0.954 ( 0.000 -0.000 0.000) 0.000 0.954 ( 0.000 -0.000 0.000) 0.000 1.469 ( 0.000 -0.000 0.000) 0.000 1.469 ( 0.000 0.000 0.000) 0.000 1.742 ( -0.000 -0.000 0.000) 0.000 1.742 ( -0.000 -0.000 0.000) 0.000 1.881 ( -0.000 0.000 0.000) 0.000 1.881 ( 0.000 0.000 0.000) 0.000 2.106 ( 0.000 -0.000 0.000) 0.000 2.106 ( 0.000 0.000 0.000) 0.000 2.123 ( 0.000 -0.000 0.000) 0.000 2.123 ( 0.000 -0.000 0.000) 0.000 2.713 ( 0.000 0.000 0.000) 0.000 2.713 ( 0.000 -0.000 0.000) 0.000 3.207 ( 0.000 0.000 0.000) 0.000 3.207 ( 0.000 0.000 0.000) 0.000 3.271 ( 0.000 -0.000 0.000) 0.000 3.271 ( 0.000 -0.000 0.000) 0.000 3.431 ( -0.000 0.000 0.000) 0.000 3.431 ( -0.000 0.000 0.000) 0.000 3.968 ( 0.000 0.000 0.000) 0.000 3.968 ( 0.000 0.000 0.000) 0.000 4.453 ( 0.000 -0.000 0.000) 0.000 4.453 ( 0.000 -0.000 0.000) 0.000 8.037 ( 0.000 -0.000 0.000) 0.000 8.037 ( 0.000 0.000 0.000) 0.000 8.097 ( 0.000 -0.000 0.000) 0.000 8.097 ( -0.000 0.000 0.000) 0.000 8.179 ( -0.000 0.000 0.000) 0.000 8.179 ( 0.000 0.000 0.000) 0.000 8.327 ( -0.000 0.000 0.000) 0.000 8.327 ( 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 3/10584 10.0 27.126 27.126 15.191 -0.000 0.000 -0.000 3/10584 20.0 6.472 6.472 3.734 -0.000 0.000 -0.000 3/10584 30.0 3.226 3.226 1.907 -0.000 -0.000 -0.000 3/10584 40.0 2.105 2.105 1.267 -0.000 -0.000 -0.000 3/10584 50.0 1.567 1.567 0.952 -0.000 -0.000 -0.000 3/10584 60.0 1.256 1.256 0.766 -0.000 -0.000 -0.000 3/10584 70.0 1.053 1.053 0.644 -0.000 -0.000 -0.000 3/10584 80.0 0.909 0.909 0.556 -0.000 -0.000 -0.000 3/10584 90.0 0.802 0.802 0.491 -0.000 -0.000 -0.000 3/10584 100.0 0.719 0.719 0.439 -0.000 -0.000 -0.000 3/10584 110.0 0.652 0.652 0.398 -0.000 -0.000 -0.000 3/10584 120.0 0.597 0.597 0.364 -0.000 -0.000 -0.000 3/10584 130.0 0.551 0.551 0.336 -0.000 -0.000 -0.000 3/10584 140.0 0.512 0.512 0.312 -0.000 -0.000 -0.000 3/10584 150.0 0.478 0.478 0.291 -0.000 -0.000 -0.000 3/10584 160.0 0.448 0.448 0.273 -0.000 -0.000 -0.000 3/10584 170.0 0.422 0.422 0.257 -0.000 -0.000 -0.000 3/10584 180.0 0.399 0.399 0.242 -0.000 -0.000 -0.000 3/10584 190.0 0.379 0.379 0.230 -0.000 -0.000 -0.000 3/10584 200.0 0.360 0.360 0.218 -0.000 -0.000 -0.000 3/10584 210.0 0.343 0.343 0.208 -0.000 -0.000 -0.000 3/10584 220.0 0.328 0.328 0.199 -0.000 -0.000 -0.000 3/10584 230.0 0.314 0.314 0.190 -0.000 -0.000 -0.000 3/10584 240.0 0.301 0.301 0.182 -0.000 -0.000 -0.000 3/10584 250.0 0.289 0.289 0.175 -0.000 -0.000 -0.000 3/10584 260.0 0.278 0.278 0.168 -0.000 -0.000 -0.000 3/10584 270.0 0.268 0.268 0.162 -0.000 -0.000 -0.000 3/10584 280.0 0.259 0.259 0.156 -0.000 -0.000 -0.000 3/10584 290.0 0.250 0.250 0.151 -0.000 -0.000 -0.000 3/10584 300.0 0.242 0.242 0.146 -0.000 -0.000 -0.000 3/10584 310.0 0.234 0.234 0.142 -0.000 -0.000 -0.000 3/10584 320.0 0.227 0.227 0.137 -0.000 -0.000 -0.000 3/10584 330.0 0.221 0.221 0.133 -0.000 -0.000 -0.000 3/10584 340.0 0.214 0.214 0.129 -0.000 -0.000 -0.000 3/10584 350.0 0.208 0.208 0.126 -0.000 -0.000 -0.000 3/10584 360.0 0.202 0.202 0.122 -0.000 -0.000 -0.000 3/10584 370.0 0.197 0.197 0.119 -0.000 -0.000 -0.000 3/10584 380.0 0.192 0.192 0.116 -0.000 -0.000 -0.000 3/10584 390.0 0.187 0.187 0.113 -0.000 -0.000 -0.000 3/10584 400.0 0.183 0.183 0.110 -0.000 -0.000 -0.000 3/10584 410.0 0.178 0.178 0.107 -0.000 -0.000 -0.000 3/10584 420.0 0.174 0.174 0.105 -0.000 -0.000 -0.000 3/10584 430.0 0.170 0.170 0.102 -0.000 -0.000 -0.000 3/10584 440.0 0.166 0.166 0.100 -0.000 -0.000 -0.000 3/10584 450.0 0.163 0.163 0.098 -0.000 -0.000 -0.000 3/10584 460.0 0.159 0.159 0.096 -0.000 -0.000 -0.000 3/10584 470.0 0.156 0.156 0.094 -0.000 -0.000 -0.000 3/10584 480.0 0.153 0.153 0.092 -0.000 -0.000 -0.000 3/10584 490.0 0.150 0.150 0.090 -0.000 -0.000 -0.000 3/10584 500.0 0.147 0.147 0.088 -0.000 -0.000 -0.000 3/10584 510.0 0.144 0.144 0.086 -0.000 -0.000 -0.000 3/10584 520.0 0.141 0.141 0.085 -0.000 -0.000 -0.000 3/10584 530.0 0.138 0.138 0.083 -0.000 -0.000 -0.000 3/10584 540.0 0.136 0.136 0.082 -0.000 -0.000 -0.000 3/10584 550.0 0.134 0.134 0.080 -0.000 -0.000 -0.000 3/10584 560.0 0.131 0.131 0.079 -0.000 -0.000 -0.000 3/10584 570.0 0.129 0.129 0.077 -0.000 -0.000 -0.000 3/10584 580.0 0.127 0.127 0.076 -0.000 -0.000 -0.000 3/10584 590.0 0.125 0.125 0.075 -0.000 -0.000 -0.000 3/10584 600.0 0.123 0.123 0.074 -0.000 -0.000 -0.000 3/10584 610.0 0.121 0.121 0.072 -0.000 -0.000 -0.000 3/10584 620.0 0.119 0.119 0.071 -0.000 -0.000 -0.000 3/10584 630.0 0.117 0.117 0.070 -0.000 -0.000 -0.000 3/10584 640.0 0.115 0.115 0.069 -0.000 -0.000 -0.000 3/10584 650.0 0.113 0.113 0.068 -0.000 -0.000 -0.000 3/10584 660.0 0.112 0.112 0.067 -0.000 -0.000 -0.000 3/10584 670.0 0.110 0.110 0.066 -0.000 -0.000 -0.000 3/10584 680.0 0.108 0.108 0.065 -0.000 -0.000 -0.000 3/10584 690.0 0.107 0.107 0.064 -0.000 -0.000 -0.000 3/10584 700.0 0.105 0.105 0.063 -0.000 -0.000 -0.000 3/10584 710.0 0.104 0.104 0.062 -0.000 -0.000 -0.000 3/10584 720.0 0.102 0.102 0.061 -0.000 -0.000 -0.000 3/10584 730.0 0.101 0.101 0.061 -0.000 -0.000 -0.000 3/10584 740.0 0.100 0.100 0.060 -0.000 -0.000 -0.000 3/10584 750.0 0.098 0.098 0.059 -0.000 -0.000 -0.000 3/10584 760.0 0.097 0.097 0.058 -0.000 -0.000 -0.000 3/10584 770.0 0.096 0.096 0.057 -0.000 -0.000 -0.000 3/10584 780.0 0.095 0.095 0.057 -0.000 -0.000 -0.000 3/10584 790.0 0.093 0.093 0.056 -0.000 -0.000 -0.000 3/10584 800.0 0.092 0.092 0.055 -0.000 -0.000 -0.000 3/10584 810.0 0.091 0.091 0.055 -0.000 -0.000 -0.000 3/10584 820.0 0.090 0.090 0.054 -0.000 -0.000 -0.000 3/10584 830.0 0.089 0.089 0.053 -0.000 -0.000 -0.000 3/10584 840.0 0.088 0.088 0.053 -0.000 -0.000 -0.000 3/10584 850.0 0.087 0.087 0.052 -0.000 -0.000 -0.000 3/10584 860.0 0.086 0.086 0.051 -0.000 -0.000 -0.000 3/10584 870.0 0.085 0.085 0.051 -0.000 -0.000 -0.000 3/10584 880.0 0.084 0.084 0.050 -0.000 -0.000 -0.000 3/10584 890.0 0.083 0.083 0.050 -0.000 -0.000 -0.000 3/10584 900.0 0.082 0.082 0.049 -0.000 -0.000 -0.000 3/10584 910.0 0.081 0.081 0.049 -0.000 -0.000 -0.000 3/10584 920.0 0.080 0.080 0.048 -0.000 -0.000 -0.000 3/10584 930.0 0.080 0.080 0.048 -0.000 -0.000 -0.000 3/10584 940.0 0.079 0.079 0.047 -0.000 -0.000 -0.000 3/10584 950.0 0.078 0.078 0.047 -0.000 -0.000 -0.000 3/10584 960.0 0.077 0.077 0.046 -0.000 -0.000 -0.000 3/10584 970.0 0.076 0.076 0.046 -0.000 -0.000 -0.000 3/10584 980.0 0.076 0.076 0.045 -0.000 -0.000 -0.000 3/10584 990.0 0.075 0.075 0.045 -0.000 -0.000 -0.000 3/10584 1000.0 0.074 0.074 0.044 -0.000 -0.000 -0.000 3/10584 Thermal conductivity related properties were written into "kappa-m1742.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:19:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|