----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:06:33]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.045190070000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.045190070000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.487589920000000 Atomic positions (fractional): *1 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 2 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 3 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 4 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 *5 H 0.50000000000000 0.50000000000000 0.30517285918668 1.008 6 H 0.00000000000000 0.00000000000000 0.80517285918668 1.008 7 H 0.50000000000000 0.50000000000000 0.69482714081332 1.008 8 H 0.00000000000000 0.00000000000000 0.19482714081332 1.008 *9 H 0.30652936344142 0.69347063655858 0.50000000000000 1.008 10 H 0.69347063655858 0.30652936344142 0.50000000000000 1.008 11 H 0.19347063655858 0.19347063655858 0.00000000000000 1.008 12 H 0.80652936344142 0.80652936344142 0.00000000000000 1.008 *13 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084 14 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.045190070000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.045190070000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.487589920000000 Atomic positions (fractional): *1 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 > 1 2 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 > 2 3 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 > 3 4 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 > 4 *5 H 0.50000000000000 0.50000000000000 0.30517285918668 1.008 > 5 6 H 0.00000000000000 0.00000000000000 0.80517285918668 1.008 > 6 7 H 0.50000000000000 0.50000000000000 0.69482714081332 1.008 > 7 8 H 0.00000000000000 0.00000000000000 0.19482714081332 1.008 > 8 *9 H 0.30652936344142 0.69347063655858 0.50000000000000 1.008 > 9 10 H 0.69347063655858 0.30652936344142 0.50000000000000 1.008 > 10 11 H 0.19347063655858 0.19347063655858 0.00000000000000 1.008 > 11 12 H 0.80652936344142 0.80652936344142 0.00000000000000 1.008 > 12 *13 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084 > 13 14 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.090380140000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.090380140000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.975179839999999 Atomic positions (fractional): *1 Cs 0.00000000000000 0.25000000000000 0.12500000000000 132.905 > 1 2 Cs 0.50000000000000 0.25000000000000 0.12500000000000 132.905 > 1 3 Cs 0.00000000000000 0.75000000000000 0.12500000000000 132.905 > 1 4 Cs 0.50000000000000 0.75000000000000 0.12500000000000 132.905 > 1 5 Cs 0.00000000000000 0.25000000000000 0.62500000000000 132.905 > 1 6 Cs 0.50000000000000 0.25000000000000 0.62500000000000 132.905 > 1 7 Cs 0.00000000000000 0.75000000000000 0.62500000000000 132.905 > 1 8 Cs 0.50000000000000 0.75000000000000 0.62500000000000 132.905 > 1 9 Cs 0.25000000000000 0.00000000000000 0.37500000000000 132.905 > 2 10 Cs 0.75000000000000 0.00000000000000 0.37500000000000 132.905 > 2 11 Cs 0.25000000000000 0.50000000000000 0.37500000000000 132.905 > 2 12 Cs 0.75000000000000 0.50000000000000 0.37500000000000 132.905 > 2 13 Cs 0.25000000000000 0.00000000000000 0.87500000000000 132.905 > 2 14 Cs 0.75000000000000 0.00000000000000 0.87500000000000 132.905 > 2 15 Cs 0.25000000000000 0.50000000000000 0.87500000000000 132.905 > 2 16 Cs 0.75000000000000 0.50000000000000 0.87500000000000 132.905 > 2 17 Cs 0.00000000000000 0.25000000000000 0.37500000000000 132.905 > 3 18 Cs 0.50000000000000 0.25000000000000 0.37500000000000 132.905 > 3 19 Cs 0.00000000000000 0.75000000000000 0.37500000000000 132.905 > 3 20 Cs 0.50000000000000 0.75000000000000 0.37500000000000 132.905 > 3 21 Cs 0.00000000000000 0.25000000000000 0.87500000000000 132.905 > 3 22 Cs 0.50000000000000 0.25000000000000 0.87500000000000 132.905 > 3 23 Cs 0.00000000000000 0.75000000000000 0.87500000000000 132.905 > 3 24 Cs 0.50000000000000 0.75000000000000 0.87500000000000 132.905 > 3 25 Cs 0.25000000000000 0.00000000000000 0.12500000000000 132.905 > 4 26 Cs 0.75000000000000 0.00000000000000 0.12500000000000 132.905 > 4 27 Cs 0.25000000000000 0.50000000000000 0.12500000000000 132.905 > 4 28 Cs 0.75000000000000 0.50000000000000 0.12500000000000 132.905 > 4 29 Cs 0.25000000000000 0.00000000000000 0.62500000000000 132.905 > 4 30 Cs 0.75000000000000 0.00000000000000 0.62500000000000 132.905 > 4 31 Cs 0.25000000000000 0.50000000000000 0.62500000000000 132.905 > 4 32 Cs 0.75000000000000 0.50000000000000 0.62500000000000 132.905 > 4 *33 H 0.25000000000000 0.25000000000000 0.15258642959334 1.008 > 5 34 H 0.75000000000000 0.25000000000000 0.15258642959334 1.008 > 5 35 H 0.25000000000000 0.75000000000000 0.15258642959334 1.008 > 5 36 H 0.75000000000000 0.75000000000000 0.15258642959334 1.008 > 5 37 H 0.25000000000000 0.25000000000000 0.65258642959334 1.008 > 5 38 H 0.75000000000000 0.25000000000000 0.65258642959334 1.008 > 5 39 H 0.25000000000000 0.75000000000000 0.65258642959334 1.008 > 5 40 H 0.75000000000000 0.75000000000000 0.65258642959334 1.008 > 5 41 H 0.00000000000000 0.00000000000000 0.40258642959334 1.008 > 6 42 H 0.50000000000000 0.00000000000000 0.40258642959334 1.008 > 6 43 H 0.00000000000000 0.50000000000000 0.40258642959334 1.008 > 6 44 H 0.50000000000000 0.50000000000000 0.40258642959334 1.008 > 6 45 H 0.00000000000000 0.00000000000000 0.90258642959334 1.008 > 6 46 H 0.50000000000000 0.00000000000000 0.90258642959334 1.008 > 6 47 H 0.00000000000000 0.50000000000000 0.90258642959334 1.008 > 6 48 H 0.50000000000000 0.50000000000000 0.90258642959334 1.008 > 6 49 H 0.25000000000000 0.25000000000000 0.34741357040666 1.008 > 7 50 H 0.75000000000000 0.25000000000000 0.34741357040666 1.008 > 7 51 H 0.25000000000000 0.75000000000000 0.34741357040666 1.008 > 7 52 H 0.75000000000000 0.75000000000000 0.34741357040666 1.008 > 7 53 H 0.25000000000000 0.25000000000000 0.84741357040666 1.008 > 7 54 H 0.75000000000000 0.25000000000000 0.84741357040666 1.008 > 7 55 H 0.25000000000000 0.75000000000000 0.84741357040666 1.008 > 7 56 H 0.75000000000000 0.75000000000000 0.84741357040666 1.008 > 7 57 H 0.00000000000000 0.00000000000000 0.09741357040666 1.008 > 8 58 H 0.50000000000000 0.00000000000000 0.09741357040666 1.008 > 8 59 H 0.00000000000000 0.50000000000000 0.09741357040666 1.008 > 8 60 H 0.50000000000000 0.50000000000000 0.09741357040666 1.008 > 8 61 H 0.00000000000000 0.00000000000000 0.59741357040666 1.008 > 8 62 H 0.50000000000000 0.00000000000000 0.59741357040666 1.008 > 8 63 H 0.00000000000000 0.50000000000000 0.59741357040666 1.008 > 8 64 H 0.50000000000000 0.50000000000000 0.59741357040666 1.008 > 8 *65 H 0.15326468172071 0.34673531827929 0.25000000000000 1.008 > 9 66 H 0.65326468172071 0.34673531827929 0.25000000000000 1.008 > 9 67 H 0.15326468172071 0.84673531827929 0.25000000000000 1.008 > 9 68 H 0.65326468172071 0.84673531827929 0.25000000000000 1.008 > 9 69 H 0.15326468172071 0.34673531827929 0.75000000000000 1.008 > 9 70 H 0.65326468172071 0.34673531827929 0.75000000000000 1.008 > 9 71 H 0.15326468172071 0.84673531827929 0.75000000000000 1.008 > 9 72 H 0.65326468172071 0.84673531827929 0.75000000000000 1.008 > 9 73 H 0.34673531827929 0.15326468172071 0.25000000000000 1.008 > 10 74 H 0.84673531827929 0.15326468172071 0.25000000000000 1.008 > 10 75 H 0.34673531827929 0.65326468172071 0.25000000000000 1.008 > 10 76 H 0.84673531827929 0.65326468172071 0.25000000000000 1.008 > 10 77 H 0.34673531827929 0.15326468172071 0.75000000000000 1.008 > 10 78 H 0.84673531827929 0.15326468172071 0.75000000000000 1.008 > 10 79 H 0.34673531827929 0.65326468172071 0.75000000000000 1.008 > 10 80 H 0.84673531827929 0.65326468172071 0.75000000000000 1.008 > 10 81 H 0.09673531827929 0.09673531827929 0.00000000000000 1.008 > 11 82 H 0.59673531827929 0.09673531827929 0.00000000000000 1.008 > 11 83 H 0.09673531827929 0.59673531827929 0.00000000000000 1.008 > 11 84 H 0.59673531827929 0.59673531827929 0.00000000000000 1.008 > 11 85 H 0.09673531827929 0.09673531827929 0.50000000000000 1.008 > 11 86 H 0.59673531827929 0.09673531827929 0.50000000000000 1.008 > 11 87 H 0.09673531827929 0.59673531827929 0.50000000000000 1.008 > 11 88 H 0.59673531827929 0.59673531827929 0.50000000000000 1.008 > 11 89 H 0.40326468172071 0.40326468172071 0.00000000000000 1.008 > 12 90 H 0.90326468172071 0.40326468172071 0.00000000000000 1.008 > 12 91 H 0.40326468172071 0.90326468172071 0.00000000000000 1.008 > 12 92 H 0.90326468172071 0.90326468172071 0.00000000000000 1.008 > 12 93 H 0.40326468172071 0.40326468172071 0.50000000000000 1.008 > 12 94 H 0.90326468172071 0.40326468172071 0.50000000000000 1.008 > 12 95 H 0.40326468172071 0.90326468172071 0.50000000000000 1.008 > 12 96 H 0.90326468172071 0.90326468172071 0.50000000000000 1.008 > 12 *97 Pt 0.25000000000000 0.25000000000000 0.25000000000000 195.084 > 13 98 Pt 0.75000000000000 0.25000000000000 0.25000000000000 195.084 > 13 99 Pt 0.25000000000000 0.75000000000000 0.25000000000000 195.084 > 13 100 Pt 0.75000000000000 0.75000000000000 0.25000000000000 195.084 > 13 101 Pt 0.25000000000000 0.25000000000000 0.75000000000000 195.084 > 13 102 Pt 0.75000000000000 0.25000000000000 0.75000000000000 195.084 > 13 103 Pt 0.25000000000000 0.75000000000000 0.75000000000000 195.084 > 13 104 Pt 0.75000000000000 0.75000000000000 0.75000000000000 195.084 > 13 105 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 14 106 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 > 14 107 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 > 14 108 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 14 109 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 > 14 110 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 14 111 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 14 112 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1292323 0.0000000 0.0000000 0.0000000 3.1292323 0.0000000 0.0000000 0.0000000 3.2269603 -------------------------- Born effective charges -------------------------- 1 Cs 1.2050278 0.0129671 0.0000000 -0.0129671 1.2050278 0.0000000 0.0000000 0.0000000 1.1163361 2 Cs 1.2050278 -0.0129671 0.0000000 0.0129671 1.2050278 0.0000000 0.0000000 0.0000000 1.1163361 3 Cs 1.2050278 0.0129671 0.0000000 -0.0129671 1.2050278 0.0000000 0.0000000 0.0000000 1.1163361 4 Cs 1.2050278 -0.0129671 0.0000000 0.0129671 1.2050278 0.0000000 0.0000000 0.0000000 1.1163361 5 H -0.0415822 -0.0753078 0.0000000 -0.0753078 -0.0415822 0.0000000 0.0000000 0.0000000 -0.9171563 6 H -0.0415822 0.0753078 0.0000000 0.0753078 -0.0415822 0.0000000 0.0000000 0.0000000 -0.9171563 7 H -0.0415822 -0.0753078 0.0000000 -0.0753078 -0.0415822 0.0000000 0.0000000 0.0000000 -0.9171563 8 H -0.0415822 0.0753078 0.0000000 0.0753078 -0.0415822 0.0000000 0.0000000 0.0000000 -0.9171563 9 H -0.5027372 0.3972712 0.0000000 0.3972712 -0.5027372 0.0000000 0.0000000 0.0000000 0.0438128 10 H -0.5027372 0.3972712 0.0000000 0.3972712 -0.5027372 0.0000000 0.0000000 0.0000000 0.0438128 11 H -0.5027372 -0.3972712 0.0000000 -0.3972712 -0.5027372 0.0000000 0.0000000 0.0000000 0.0438128 12 H -0.5027372 -0.3972712 0.0000000 -0.3972712 -0.5027372 0.0000000 0.0000000 0.0000000 0.0438128 13 Pt -1.3214166 -0.8251498 0.0000000 -0.8251498 -1.3214166 0.0000000 0.0000000 0.0000000 -0.4859853 14 Pt -1.3214166 0.8251498 0.0000000 0.8251498 -1.3214166 0.0000000 0.0000000 0.0000000 -0.4859853 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 7476/7476 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 538 Number of blocks in projector: 538 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: 154 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 149 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 133 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 102 Use standard eigh solver. Tree of FC basis block matrices: - (538, 526), data: False |-- (102, 98), data: True |-- (133, 129), data: True |-- (149, 145), data: True |-- (154, 154), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 160 - Time: 0.433 Solver_block: 160 / 160 - Time: 0.305 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.753 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 7476/7476 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 538 Number of blocks in projector: 538 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: 154 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 149 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 133 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 102 Use standard eigh solver. Tree of FC basis block matrices: - (538, 526), data: False |-- (102, 98), data: True |-- (133, 129), data: True |-- (149, 145), data: True |-- (154, 154), 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 21:06:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:06:42]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.045190070000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.045190070000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.487589920000000 Atomic positions (fractional): 1 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 2 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 3 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 4 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 5 H 0.50000000000000 0.50000000000000 0.30517285918668 1.008 6 H 0.00000000000000 0.00000000000000 0.80517285918668 1.008 7 H 0.50000000000000 0.50000000000000 0.69482714081332 1.008 8 H 0.00000000000000 0.00000000000000 0.19482714081332 1.008 9 H 0.30652936344142 0.69347063655858 0.50000000000000 1.008 10 H 0.69347063655858 0.30652936344142 0.50000000000000 1.008 11 H 0.19347063655858 0.19347063655858 0.00000000000000 1.008 12 H 0.80652936344142 0.80652936344142 0.00000000000000 1.008 13 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084 14 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.090380140000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.090380140000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.975179839999999 Atomic positions (fractional): 1 Cs 0.00000000000000 0.25000000000000 0.12500000000000 132.905 > 1 2 Cs 0.50000000000000 0.25000000000000 0.12500000000000 132.905 > 1 3 Cs 0.00000000000000 0.75000000000000 0.12500000000000 132.905 > 1 4 Cs 0.50000000000000 0.75000000000000 0.12500000000000 132.905 > 1 5 Cs 0.00000000000000 0.25000000000000 0.62500000000000 132.905 > 1 6 Cs 0.50000000000000 0.25000000000000 0.62500000000000 132.905 > 1 7 Cs 0.00000000000000 0.75000000000000 0.62500000000000 132.905 > 1 8 Cs 0.50000000000000 0.75000000000000 0.62500000000000 132.905 > 1 9 Cs 0.25000000000000 0.00000000000000 0.37500000000000 132.905 > 9 10 Cs 0.75000000000000 0.00000000000000 0.37500000000000 132.905 > 9 11 Cs 0.25000000000000 0.50000000000000 0.37500000000000 132.905 > 9 12 Cs 0.75000000000000 0.50000000000000 0.37500000000000 132.905 > 9 13 Cs 0.25000000000000 0.00000000000000 0.87500000000000 132.905 > 9 14 Cs 0.75000000000000 0.00000000000000 0.87500000000000 132.905 > 9 15 Cs 0.25000000000000 0.50000000000000 0.87500000000000 132.905 > 9 16 Cs 0.75000000000000 0.50000000000000 0.87500000000000 132.905 > 9 17 Cs 0.00000000000000 0.25000000000000 0.37500000000000 132.905 > 17 18 Cs 0.50000000000000 0.25000000000000 0.37500000000000 132.905 > 17 19 Cs 0.00000000000000 0.75000000000000 0.37500000000000 132.905 > 17 20 Cs 0.50000000000000 0.75000000000000 0.37500000000000 132.905 > 17 21 Cs 0.00000000000000 0.25000000000000 0.87500000000000 132.905 > 17 22 Cs 0.50000000000000 0.25000000000000 0.87500000000000 132.905 > 17 23 Cs 0.00000000000000 0.75000000000000 0.87500000000000 132.905 > 17 24 Cs 0.50000000000000 0.75000000000000 0.87500000000000 132.905 > 17 25 Cs 0.25000000000000 0.00000000000000 0.12500000000000 132.905 > 25 26 Cs 0.75000000000000 0.00000000000000 0.12500000000000 132.905 > 25 27 Cs 0.25000000000000 0.50000000000000 0.12500000000000 132.905 > 25 28 Cs 0.75000000000000 0.50000000000000 0.12500000000000 132.905 > 25 29 Cs 0.25000000000000 0.00000000000000 0.62500000000000 132.905 > 25 30 Cs 0.75000000000000 0.00000000000000 0.62500000000000 132.905 > 25 31 Cs 0.25000000000000 0.50000000000000 0.62500000000000 132.905 > 25 32 Cs 0.75000000000000 0.50000000000000 0.62500000000000 132.905 > 25 33 H 0.25000000000000 0.25000000000000 0.15258642959334 1.008 > 33 34 H 0.75000000000000 0.25000000000000 0.15258642959334 1.008 > 33 35 H 0.25000000000000 0.75000000000000 0.15258642959334 1.008 > 33 36 H 0.75000000000000 0.75000000000000 0.15258642959334 1.008 > 33 37 H 0.25000000000000 0.25000000000000 0.65258642959334 1.008 > 33 38 H 0.75000000000000 0.25000000000000 0.65258642959334 1.008 > 33 39 H 0.25000000000000 0.75000000000000 0.65258642959334 1.008 > 33 40 H 0.75000000000000 0.75000000000000 0.65258642959334 1.008 > 33 41 H 0.00000000000000 0.00000000000000 0.40258642959334 1.008 > 41 42 H 0.50000000000000 0.00000000000000 0.40258642959334 1.008 > 41 43 H 0.00000000000000 0.50000000000000 0.40258642959334 1.008 > 41 44 H 0.50000000000000 0.50000000000000 0.40258642959334 1.008 > 41 45 H 0.00000000000000 0.00000000000000 0.90258642959334 1.008 > 41 46 H 0.50000000000000 0.00000000000000 0.90258642959334 1.008 > 41 47 H 0.00000000000000 0.50000000000000 0.90258642959334 1.008 > 41 48 H 0.50000000000000 0.50000000000000 0.90258642959334 1.008 > 41 49 H 0.25000000000000 0.25000000000000 0.34741357040666 1.008 > 49 50 H 0.75000000000000 0.25000000000000 0.34741357040666 1.008 > 49 51 H 0.25000000000000 0.75000000000000 0.34741357040666 1.008 > 49 52 H 0.75000000000000 0.75000000000000 0.34741357040666 1.008 > 49 53 H 0.25000000000000 0.25000000000000 0.84741357040666 1.008 > 49 54 H 0.75000000000000 0.25000000000000 0.84741357040666 1.008 > 49 55 H 0.25000000000000 0.75000000000000 0.84741357040666 1.008 > 49 56 H 0.75000000000000 0.75000000000000 0.84741357040666 1.008 > 49 57 H 0.00000000000000 0.00000000000000 0.09741357040666 1.008 > 57 58 H 0.50000000000000 0.00000000000000 0.09741357040666 1.008 > 57 59 H 0.00000000000000 0.50000000000000 0.09741357040666 1.008 > 57 60 H 0.50000000000000 0.50000000000000 0.09741357040666 1.008 > 57 61 H 0.00000000000000 0.00000000000000 0.59741357040666 1.008 > 57 62 H 0.50000000000000 0.00000000000000 0.59741357040666 1.008 > 57 63 H 0.00000000000000 0.50000000000000 0.59741357040666 1.008 > 57 64 H 0.50000000000000 0.50000000000000 0.59741357040666 1.008 > 57 65 H 0.15326468172071 0.34673531827929 0.25000000000000 1.008 > 65 66 H 0.65326468172071 0.34673531827929 0.25000000000000 1.008 > 65 67 H 0.15326468172071 0.84673531827929 0.25000000000000 1.008 > 65 68 H 0.65326468172071 0.84673531827929 0.25000000000000 1.008 > 65 69 H 0.15326468172071 0.34673531827929 0.75000000000000 1.008 > 65 70 H 0.65326468172071 0.34673531827929 0.75000000000000 1.008 > 65 71 H 0.15326468172071 0.84673531827929 0.75000000000000 1.008 > 65 72 H 0.65326468172071 0.84673531827929 0.75000000000000 1.008 > 65 73 H 0.34673531827929 0.15326468172071 0.25000000000000 1.008 > 73 74 H 0.84673531827929 0.15326468172071 0.25000000000000 1.008 > 73 75 H 0.34673531827929 0.65326468172071 0.25000000000000 1.008 > 73 76 H 0.84673531827929 0.65326468172071 0.25000000000000 1.008 > 73 77 H 0.34673531827929 0.15326468172071 0.75000000000000 1.008 > 73 78 H 0.84673531827929 0.15326468172071 0.75000000000000 1.008 > 73 79 H 0.34673531827929 0.65326468172071 0.75000000000000 1.008 > 73 80 H 0.84673531827929 0.65326468172071 0.75000000000000 1.008 > 73 81 H 0.09673531827929 0.09673531827929 0.00000000000000 1.008 > 81 82 H 0.59673531827929 0.09673531827929 0.00000000000000 1.008 > 81 83 H 0.09673531827929 0.59673531827929 0.00000000000000 1.008 > 81 84 H 0.59673531827929 0.59673531827929 0.00000000000000 1.008 > 81 85 H 0.09673531827929 0.09673531827929 0.50000000000000 1.008 > 81 86 H 0.59673531827929 0.09673531827929 0.50000000000000 1.008 > 81 87 H 0.09673531827929 0.59673531827929 0.50000000000000 1.008 > 81 88 H 0.59673531827929 0.59673531827929 0.50000000000000 1.008 > 81 89 H 0.40326468172071 0.40326468172071 0.00000000000000 1.008 > 89 90 H 0.90326468172071 0.40326468172071 0.00000000000000 1.008 > 89 91 H 0.40326468172071 0.90326468172071 0.00000000000000 1.008 > 89 92 H 0.90326468172071 0.90326468172071 0.00000000000000 1.008 > 89 93 H 0.40326468172071 0.40326468172071 0.50000000000000 1.008 > 89 94 H 0.90326468172071 0.40326468172071 0.50000000000000 1.008 > 89 95 H 0.40326468172071 0.90326468172071 0.50000000000000 1.008 > 89 96 H 0.90326468172071 0.90326468172071 0.50000000000000 1.008 > 89 97 Pt 0.25000000000000 0.25000000000000 0.25000000000000 195.084 > 97 98 Pt 0.75000000000000 0.25000000000000 0.25000000000000 195.084 > 97 99 Pt 0.25000000000000 0.75000000000000 0.25000000000000 195.084 > 97 100 Pt 0.75000000000000 0.75000000000000 0.25000000000000 195.084 > 97 101 Pt 0.25000000000000 0.25000000000000 0.75000000000000 195.084 > 97 102 Pt 0.75000000000000 0.25000000000000 0.75000000000000 195.084 > 97 103 Pt 0.25000000000000 0.75000000000000 0.75000000000000 195.084 > 97 104 Pt 0.75000000000000 0.75000000000000 0.75000000000000 195.084 > 97 105 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 105 106 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 > 105 107 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 > 105 108 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 105 109 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 > 105 110 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 105 111 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 105 112 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1292323 0.0000000 0.0000000 0.0000000 3.1292323 0.0000000 0.0000000 0.0000000 3.2269603 -------------------------- Born effective charges -------------------------- 1 Cs 1.2050278 0.0129671 0.0000000 -0.0129671 1.2050278 0.0000000 0.0000000 0.0000000 1.1163361 2 Cs 1.2050278 -0.0129671 0.0000000 0.0129671 1.2050278 0.0000000 0.0000000 0.0000000 1.1163361 3 Cs 1.2050278 0.0129671 0.0000000 -0.0129671 1.2050278 0.0000000 0.0000000 0.0000000 1.1163361 4 Cs 1.2050278 -0.0129671 0.0000000 0.0129671 1.2050278 0.0000000 0.0000000 0.0000000 1.1163361 5 H -0.0415822 -0.0753078 0.0000000 -0.0753078 -0.0415822 0.0000000 0.0000000 0.0000000 -0.9171563 6 H -0.0415822 0.0753078 0.0000000 0.0753078 -0.0415822 0.0000000 0.0000000 0.0000000 -0.9171563 7 H -0.0415822 -0.0753078 0.0000000 -0.0753078 -0.0415822 0.0000000 0.0000000 0.0000000 -0.9171563 8 H -0.0415822 0.0753078 0.0000000 0.0753078 -0.0415822 0.0000000 0.0000000 0.0000000 -0.9171563 9 H -0.5027372 0.3972712 0.0000000 0.3972712 -0.5027372 0.0000000 0.0000000 0.0000000 0.0438128 10 H -0.5027372 0.3972712 0.0000000 0.3972712 -0.5027372 0.0000000 0.0000000 0.0000000 0.0438128 11 H -0.5027372 -0.3972712 0.0000000 -0.3972712 -0.5027372 0.0000000 0.0000000 0.0000000 0.0438128 12 H -0.5027372 -0.3972712 0.0000000 -0.3972712 -0.5027372 0.0000000 0.0000000 0.0000000 0.0438128 13 Pt -1.3214166 -0.8251498 0.0000000 -0.8251498 -1.3214166 0.0000000 0.0000000 0.0000000 -0.4859853 14 Pt -1.3214166 0.8251498 0.0000000 0.8251498 -1.3214166 0.0000000 0.0000000 0.0000000 -0.4859853 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, 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[ 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[ 97, 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: 0.00000013 (zxx) 0.00000013 (zxx) 0.00000013 (zxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (xy) 0.00000001 (xy) 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 21:06:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:06:51]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.045190070000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.045190070000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.487589920000000 Atomic positions (fractional): 1 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 2 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 3 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 4 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 5 H 0.50000000000000 0.50000000000000 0.30517285918668 1.008 6 H 0.00000000000000 0.00000000000000 0.80517285918668 1.008 7 H 0.50000000000000 0.50000000000000 0.69482714081332 1.008 8 H 0.00000000000000 0.00000000000000 0.19482714081332 1.008 9 H 0.30652936344142 0.69347063655858 0.50000000000000 1.008 10 H 0.69347063655858 0.30652936344142 0.50000000000000 1.008 11 H 0.19347063655858 0.19347063655858 0.00000000000000 1.008 12 H 0.80652936344142 0.80652936344142 0.00000000000000 1.008 13 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084 14 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.090380140000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.090380140000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.975179839999999 Atomic positions (fractional): 1 Cs 0.00000000000000 0.25000000000000 0.12500000000000 132.905 > 1 2 Cs 0.50000000000000 0.25000000000000 0.12500000000000 132.905 > 1 3 Cs 0.00000000000000 0.75000000000000 0.12500000000000 132.905 > 1 4 Cs 0.50000000000000 0.75000000000000 0.12500000000000 132.905 > 1 5 Cs 0.00000000000000 0.25000000000000 0.62500000000000 132.905 > 1 6 Cs 0.50000000000000 0.25000000000000 0.62500000000000 132.905 > 1 7 Cs 0.00000000000000 0.75000000000000 0.62500000000000 132.905 > 1 8 Cs 0.50000000000000 0.75000000000000 0.62500000000000 132.905 > 1 9 Cs 0.25000000000000 0.00000000000000 0.37500000000000 132.905 > 9 10 Cs 0.75000000000000 0.00000000000000 0.37500000000000 132.905 > 9 11 Cs 0.25000000000000 0.50000000000000 0.37500000000000 132.905 > 9 12 Cs 0.75000000000000 0.50000000000000 0.37500000000000 132.905 > 9 13 Cs 0.25000000000000 0.00000000000000 0.87500000000000 132.905 > 9 14 Cs 0.75000000000000 0.00000000000000 0.87500000000000 132.905 > 9 15 Cs 0.25000000000000 0.50000000000000 0.87500000000000 132.905 > 9 16 Cs 0.75000000000000 0.50000000000000 0.87500000000000 132.905 > 9 17 Cs 0.00000000000000 0.25000000000000 0.37500000000000 132.905 > 17 18 Cs 0.50000000000000 0.25000000000000 0.37500000000000 132.905 > 17 19 Cs 0.00000000000000 0.75000000000000 0.37500000000000 132.905 > 17 20 Cs 0.50000000000000 0.75000000000000 0.37500000000000 132.905 > 17 21 Cs 0.00000000000000 0.25000000000000 0.87500000000000 132.905 > 17 22 Cs 0.50000000000000 0.25000000000000 0.87500000000000 132.905 > 17 23 Cs 0.00000000000000 0.75000000000000 0.87500000000000 132.905 > 17 24 Cs 0.50000000000000 0.75000000000000 0.87500000000000 132.905 > 17 25 Cs 0.25000000000000 0.00000000000000 0.12500000000000 132.905 > 25 26 Cs 0.75000000000000 0.00000000000000 0.12500000000000 132.905 > 25 27 Cs 0.25000000000000 0.50000000000000 0.12500000000000 132.905 > 25 28 Cs 0.75000000000000 0.50000000000000 0.12500000000000 132.905 > 25 29 Cs 0.25000000000000 0.00000000000000 0.62500000000000 132.905 > 25 30 Cs 0.75000000000000 0.00000000000000 0.62500000000000 132.905 > 25 31 Cs 0.25000000000000 0.50000000000000 0.62500000000000 132.905 > 25 32 Cs 0.75000000000000 0.50000000000000 0.62500000000000 132.905 > 25 33 H 0.25000000000000 0.25000000000000 0.15258642959334 1.008 > 33 34 H 0.75000000000000 0.25000000000000 0.15258642959334 1.008 > 33 35 H 0.25000000000000 0.75000000000000 0.15258642959334 1.008 > 33 36 H 0.75000000000000 0.75000000000000 0.15258642959334 1.008 > 33 37 H 0.25000000000000 0.25000000000000 0.65258642959334 1.008 > 33 38 H 0.75000000000000 0.25000000000000 0.65258642959334 1.008 > 33 39 H 0.25000000000000 0.75000000000000 0.65258642959334 1.008 > 33 40 H 0.75000000000000 0.75000000000000 0.65258642959334 1.008 > 33 41 H 0.00000000000000 0.00000000000000 0.40258642959334 1.008 > 41 42 H 0.50000000000000 0.00000000000000 0.40258642959334 1.008 > 41 43 H 0.00000000000000 0.50000000000000 0.40258642959334 1.008 > 41 44 H 0.50000000000000 0.50000000000000 0.40258642959334 1.008 > 41 45 H 0.00000000000000 0.00000000000000 0.90258642959334 1.008 > 41 46 H 0.50000000000000 0.00000000000000 0.90258642959334 1.008 > 41 47 H 0.00000000000000 0.50000000000000 0.90258642959334 1.008 > 41 48 H 0.50000000000000 0.50000000000000 0.90258642959334 1.008 > 41 49 H 0.25000000000000 0.25000000000000 0.34741357040666 1.008 > 49 50 H 0.75000000000000 0.25000000000000 0.34741357040666 1.008 > 49 51 H 0.25000000000000 0.75000000000000 0.34741357040666 1.008 > 49 52 H 0.75000000000000 0.75000000000000 0.34741357040666 1.008 > 49 53 H 0.25000000000000 0.25000000000000 0.84741357040666 1.008 > 49 54 H 0.75000000000000 0.25000000000000 0.84741357040666 1.008 > 49 55 H 0.25000000000000 0.75000000000000 0.84741357040666 1.008 > 49 56 H 0.75000000000000 0.75000000000000 0.84741357040666 1.008 > 49 57 H 0.00000000000000 0.00000000000000 0.09741357040666 1.008 > 57 58 H 0.50000000000000 0.00000000000000 0.09741357040666 1.008 > 57 59 H 0.00000000000000 0.50000000000000 0.09741357040666 1.008 > 57 60 H 0.50000000000000 0.50000000000000 0.09741357040666 1.008 > 57 61 H 0.00000000000000 0.00000000000000 0.59741357040666 1.008 > 57 62 H 0.50000000000000 0.00000000000000 0.59741357040666 1.008 > 57 63 H 0.00000000000000 0.50000000000000 0.59741357040666 1.008 > 57 64 H 0.50000000000000 0.50000000000000 0.59741357040666 1.008 > 57 65 H 0.15326468172071 0.34673531827929 0.25000000000000 1.008 > 65 66 H 0.65326468172071 0.34673531827929 0.25000000000000 1.008 > 65 67 H 0.15326468172071 0.84673531827929 0.25000000000000 1.008 > 65 68 H 0.65326468172071 0.84673531827929 0.25000000000000 1.008 > 65 69 H 0.15326468172071 0.34673531827929 0.75000000000000 1.008 > 65 70 H 0.65326468172071 0.34673531827929 0.75000000000000 1.008 > 65 71 H 0.15326468172071 0.84673531827929 0.75000000000000 1.008 > 65 72 H 0.65326468172071 0.84673531827929 0.75000000000000 1.008 > 65 73 H 0.34673531827929 0.15326468172071 0.25000000000000 1.008 > 73 74 H 0.84673531827929 0.15326468172071 0.25000000000000 1.008 > 73 75 H 0.34673531827929 0.65326468172071 0.25000000000000 1.008 > 73 76 H 0.84673531827929 0.65326468172071 0.25000000000000 1.008 > 73 77 H 0.34673531827929 0.15326468172071 0.75000000000000 1.008 > 73 78 H 0.84673531827929 0.15326468172071 0.75000000000000 1.008 > 73 79 H 0.34673531827929 0.65326468172071 0.75000000000000 1.008 > 73 80 H 0.84673531827929 0.65326468172071 0.75000000000000 1.008 > 73 81 H 0.09673531827929 0.09673531827929 0.00000000000000 1.008 > 81 82 H 0.59673531827929 0.09673531827929 0.00000000000000 1.008 > 81 83 H 0.09673531827929 0.59673531827929 0.00000000000000 1.008 > 81 84 H 0.59673531827929 0.59673531827929 0.00000000000000 1.008 > 81 85 H 0.09673531827929 0.09673531827929 0.50000000000000 1.008 > 81 86 H 0.59673531827929 0.09673531827929 0.50000000000000 1.008 > 81 87 H 0.09673531827929 0.59673531827929 0.50000000000000 1.008 > 81 88 H 0.59673531827929 0.59673531827929 0.50000000000000 1.008 > 81 89 H 0.40326468172071 0.40326468172071 0.00000000000000 1.008 > 89 90 H 0.90326468172071 0.40326468172071 0.00000000000000 1.008 > 89 91 H 0.40326468172071 0.90326468172071 0.00000000000000 1.008 > 89 92 H 0.90326468172071 0.90326468172071 0.00000000000000 1.008 > 89 93 H 0.40326468172071 0.40326468172071 0.50000000000000 1.008 > 89 94 H 0.90326468172071 0.40326468172071 0.50000000000000 1.008 > 89 95 H 0.40326468172071 0.90326468172071 0.50000000000000 1.008 > 89 96 H 0.90326468172071 0.90326468172071 0.50000000000000 1.008 > 89 97 Pt 0.25000000000000 0.25000000000000 0.25000000000000 195.084 > 97 98 Pt 0.75000000000000 0.25000000000000 0.25000000000000 195.084 > 97 99 Pt 0.25000000000000 0.75000000000000 0.25000000000000 195.084 > 97 100 Pt 0.75000000000000 0.75000000000000 0.25000000000000 195.084 > 97 101 Pt 0.25000000000000 0.25000000000000 0.75000000000000 195.084 > 97 102 Pt 0.75000000000000 0.25000000000000 0.75000000000000 195.084 > 97 103 Pt 0.25000000000000 0.75000000000000 0.75000000000000 195.084 > 97 104 Pt 0.75000000000000 0.75000000000000 0.75000000000000 195.084 > 97 105 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 105 106 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 > 105 107 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 > 105 108 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 105 109 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 > 105 110 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 105 111 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 105 112 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.1292323 0.0000000 0.0000000 0.0000000 3.1292323 0.0000000 0.0000000 0.0000000 3.2269603 -------------------------- Born effective charges -------------------------- 1 Cs 1.2050278 0.0129671 0.0000000 -0.0129671 1.2050278 0.0000000 0.0000000 0.0000000 1.1163361 2 Cs 1.2050278 -0.0129671 0.0000000 0.0129671 1.2050278 0.0000000 0.0000000 0.0000000 1.1163361 3 Cs 1.2050278 0.0129671 0.0000000 -0.0129671 1.2050278 0.0000000 0.0000000 0.0000000 1.1163361 4 Cs 1.2050278 -0.0129671 0.0000000 0.0129671 1.2050278 0.0000000 0.0000000 0.0000000 1.1163361 5 H -0.0415822 -0.0753078 0.0000000 -0.0753078 -0.0415822 0.0000000 0.0000000 0.0000000 -0.9171563 6 H -0.0415822 0.0753078 0.0000000 0.0753078 -0.0415822 0.0000000 0.0000000 0.0000000 -0.9171563 7 H -0.0415822 -0.0753078 0.0000000 -0.0753078 -0.0415822 0.0000000 0.0000000 0.0000000 -0.9171563 8 H -0.0415822 0.0753078 0.0000000 0.0753078 -0.0415822 0.0000000 0.0000000 0.0000000 -0.9171563 9 H -0.5027372 0.3972712 0.0000000 0.3972712 -0.5027372 0.0000000 0.0000000 0.0000000 0.0438128 10 H -0.5027372 0.3972712 0.0000000 0.3972712 -0.5027372 0.0000000 0.0000000 0.0000000 0.0438128 11 H -0.5027372 -0.3972712 0.0000000 -0.3972712 -0.5027372 0.0000000 0.0000000 0.0000000 0.0438128 12 H -0.5027372 -0.3972712 0.0000000 -0.3972712 -0.5027372 0.0000000 0.0000000 0.0000000 0.0438128 13 Pt -1.3214166 -0.8251498 0.0000000 -0.8251498 -1.3214166 0.0000000 0.0000000 0.0000000 -0.4859853 14 Pt -1.3214166 0.8251498 0.0000000 0.8251498 -1.3214166 0.0000000 0.0000000 0.0000000 -0.4859853 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000013 (zxx) 0.00000013 (zxx) 0.00000013 (zxx) 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 ... [ 8 8 6 ] 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: 0.61, Number of G-points: 319, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 60 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 0.950 ( 0.000 0.000 0.000) 0.000 0.950 ( 0.000 0.000 0.000) 0.000 1.070 ( 0.000 0.000 0.000) 0.000 1.070 ( 0.000 0.000 0.000) 0.000 1.168 ( 0.000 0.000 0.000) 0.000 1.281 ( 0.000 0.000 0.000) 0.000 1.746 ( 0.000 0.000 0.000) 0.000 1.746 ( 0.000 0.000 0.000) 0.000 2.014 ( 0.000 0.000 0.000) 0.000 2.078 ( 0.000 0.000 0.000) 0.000 2.181 ( 0.000 0.000 0.000) 0.000 2.245 ( 0.000 0.000 0.000) 0.000 2.245 ( 0.000 0.000 0.000) 0.000 2.557 ( 0.000 0.000 0.000) 0.000 2.557 ( 0.000 0.000 0.000) 0.000 12.266 ( 0.000 0.000 0.000) 0.000 12.266 ( 0.000 0.000 0.000) 0.000 12.405 ( 0.000 0.000 0.000) 0.000 12.405 ( 0.000 0.000 0.000) 0.000 12.813 ( 0.000 0.000 0.000) 0.000 13.586 ( 0.000 0.000 0.000) 0.000 22.987 ( 0.000 0.000 0.000) 0.000 22.987 ( 0.000 0.000 0.000) 0.000 24.220 ( 0.000 0.000 0.000) 0.000 24.220 ( 0.000 0.000 0.000) 0.000 24.414 ( 0.000 0.000 0.000) 0.000 24.447 ( 0.000 0.000 0.000) 0.000 24.925 ( 0.000 0.000 0.000) 0.000 24.925 ( 0.000 0.000 0.000) 0.000 25.022 ( 0.000 0.000 0.000) 0.000 25.022 ( 0.000 0.000 0.000) 0.000 50.442 ( 0.000 0.000 0.000) 0.000 50.442 ( 0.000 0.000 0.000) 0.000 50.662 ( 0.000 0.000 0.000) 0.000 51.291 ( 0.000 0.000 0.000) 0.000 61.678 ( 0.000 0.000 0.000) 0.000 61.697 ( 0.000 0.000 0.000) 0.000 61.801 ( 0.000 0.000 0.000) 0.000 61.840 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.165 ( 8.727 0.000 0.000) 8.727 0.214 ( 10.173 0.000 0.000) 10.173 0.486 ( 22.935 0.000 0.000) 22.935 1.009 ( 5.215 0.000 0.000) 5.215 1.040 ( 7.374 0.000 0.000) 7.374 1.059 ( -2.885 0.000 0.000) 2.885 1.177 ( 9.364 0.000 0.000) 9.364 1.229 ( 4.765 0.000 0.000) 4.765 1.281 ( 0.334 0.000 0.000) 0.334 1.714 ( -3.059 0.000 0.000) 3.059 1.758 ( 0.929 0.000 0.000) 0.929 2.004 ( -0.810 0.000 0.000) 0.810 2.070 ( -0.618 0.000 0.000) 0.618 2.160 ( -1.930 0.000 0.000) 1.930 2.230 ( -1.546 0.000 0.000) 1.546 2.355 ( -0.500 0.000 0.000) 0.500 2.550 ( -0.545 0.000 0.000) 0.545 3.170 ( -3.957 0.000 0.000) 3.957 12.295 ( 2.303 0.000 0.000) 2.303 12.326 ( 5.283 0.000 0.000) 5.283 12.411 ( 0.818 0.000 0.000) 0.818 12.441 ( 3.676 0.000 0.000) 3.676 12.829 ( 1.592 0.000 0.000) 1.592 13.544 ( -3.979 0.000 0.000) 3.979 22.992 ( 0.428 0.000 0.000) 0.428 22.992 ( 0.454 0.000 0.000) 0.454 24.222 ( 0.171 0.000 0.000) 0.171 24.223 ( 0.140 0.000 0.000) 0.140 24.417 ( 0.278 0.000 0.000) 0.278 24.447 ( 0.030 0.000 0.000) 0.030 24.931 ( 0.490 0.000 0.000) 0.490 24.933 ( 0.649 0.000 0.000) 0.649 25.027 ( 0.485 0.000 0.000) 0.485 25.066 ( -0.011 0.000 0.000) 0.011 50.488 ( 4.234 0.000 0.000) 4.234 50.644 ( -1.540 0.000 0.000) 1.540 51.134 ( -1.647 0.000 0.000) 1.647 51.225 ( -6.157 0.000 0.000) 6.157 61.681 ( 0.207 0.000 0.000) 0.207 61.691 ( -0.532 0.000 0.000) 0.532 61.804 ( 0.278 0.000 0.000) 0.278 61.837 ( -0.243 0.000 0.000) 0.243 ======================= Grid point 2 (3/60) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.367 ( 10.823 0.000 0.000) 10.823 0.417 ( 9.450 0.000 0.000) 9.450 0.934 ( 19.207 0.000 0.000) 19.207 0.990 ( -3.153 0.000 0.000) 3.153 1.139 ( 6.768 0.000 0.000) 6.768 1.142 ( -0.194 0.000 0.000) 0.194 1.347 ( 7.138 0.000 0.000) 7.138 1.352 ( 7.145 0.000 0.000) 7.145 1.398 ( 10.359 0.000 0.000) 10.359 1.624 ( -5.312 0.000 0.000) 5.312 1.766 ( -0.571 0.000 0.000) 0.571 1.991 ( -0.160 0.000 0.000) 0.160 2.060 ( -0.255 0.000 0.000) 0.255 2.106 ( -3.479 0.000 0.000) 3.479 2.182 ( -2.591 0.000 0.000) 2.591 2.339 ( -1.084 0.000 0.000) 1.084 2.544 ( 0.396 0.000 0.000) 0.396 3.052 ( -7.304 0.000 0.000) 7.304 12.340 ( 1.917 0.000 0.000) 1.917 12.400 ( 0.829 0.000 0.000) 0.829 12.497 ( 7.665 0.000 0.000) 7.665 12.553 ( 6.515 0.000 0.000) 6.515 12.881 ( 3.493 0.000 0.000) 3.493 13.429 ( -6.855 0.000 0.000) 6.855 23.003 ( 0.629 0.000 0.000) 0.629 23.004 ( 0.644 0.000 0.000) 0.644 24.226 ( 0.231 0.000 0.000) 0.231 24.227 ( 0.200 0.000 0.000) 0.200 24.424 ( 0.442 0.000 0.000) 0.442 24.448 ( -0.007 0.000 0.000) 0.007 24.944 ( 0.759 0.000 0.000) 0.759 24.950 ( 0.876 0.000 0.000) 0.876 25.040 ( 0.683 0.000 0.000) 0.683 25.065 ( -0.039 0.000 0.000) 0.039 50.605 ( 6.735 0.000 0.000) 6.735 50.611 ( -1.203 0.000 0.000) 1.203 51.055 ( -9.683 0.000 0.000) 9.683 51.084 ( -3.203 0.000 0.000) 3.203 61.680 ( -0.473 0.000 0.000) 0.473 61.685 ( 0.149 0.000 0.000) 0.149 61.811 ( 0.350 0.000 0.000) 0.350 61.831 ( -0.284 0.000 0.000) 0.284 ======================= Grid point 3 (4/60) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( 8.343 0.000 0.000) 8.343 0.607 ( 12.128 0.000 0.000) 12.128 0.889 ( -5.471 0.000 0.000) 5.471 1.054 ( -7.448 0.000 0.000) 7.448 1.274 ( 6.178 0.000 0.000) 6.178 1.295 ( 13.868 0.000 0.000) 13.868 1.486 ( -0.266 0.000 0.000) 0.266 1.530 ( 10.329 0.000 0.000) 10.329 1.534 ( 2.162 0.000 0.000) 2.162 1.540 ( 2.397 0.000 0.000) 2.397 1.728 ( -3.080 0.000 0.000) 3.080 1.986 ( -8.423 0.000 0.000) 8.423 2.003 ( 1.285 0.000 0.000) 1.285 2.056 ( -0.404 0.000 0.000) 0.404 2.174 ( 2.416 0.000 0.000) 2.416 2.308 ( -2.058 0.000 0.000) 2.058 2.581 ( 3.486 0.000 0.000) 3.486 2.878 ( -9.097 0.000 0.000) 9.097 12.374 ( 1.368 0.000 0.000) 1.368 12.405 ( -0.104 0.000 0.000) 0.104 12.648 ( 5.981 0.000 0.000) 5.981 12.676 ( 4.612 0.000 0.000) 4.612 12.976 ( 5.613 0.000 0.000) 5.613 13.273 ( -7.981 0.000 0.000) 7.981 23.015 ( 0.470 0.000 0.000) 0.470 23.016 ( 0.448 0.000 0.000) 0.448 24.230 ( 0.149 0.000 0.000) 0.149 24.230 ( 0.149 0.000 0.000) 0.149 24.434 ( 0.440 0.000 0.000) 0.440 24.446 ( -0.134 0.000 0.000) 0.134 24.960 ( 0.661 0.000 0.000) 0.661 24.965 ( 0.511 0.000 0.000) 0.511 25.053 ( 0.529 0.000 0.000) 0.529 25.064 ( -0.091 0.000 0.000) 0.091 50.612 ( 1.660 0.000 0.000) 1.660 50.752 ( 7.110 0.000 0.000) 7.110 50.852 ( -9.359 0.000 0.000) 9.359 51.002 ( -4.700 0.000 0.000) 4.700 61.675 ( 0.036 0.000 0.000) 0.036 61.685 ( -0.147 0.000 0.000) 0.147 61.817 ( 0.252 0.000 0.000) 0.252 61.826 ( -0.220 0.000 0.000) 0.220 ======================= Grid point 4 (5/60) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( -6.972 0.000 0.000) 6.972 0.761 ( 6.972 0.000 0.000) 6.972 0.854 ( -11.333 0.000 0.000) 11.333 0.854 ( 11.333 0.000 0.000) 11.333 1.392 ( -5.304 0.000 0.000) 5.304 1.392 ( 5.304 0.000 0.000) 5.304 1.497 ( -6.004 0.000 0.000) 6.004 1.497 ( 6.004 0.000 0.000) 6.004 1.645 ( -4.914 0.000 0.000) 4.914 1.645 ( 4.914 0.000 0.000) 4.914 1.771 ( -11.905 0.000 0.000) 11.905 1.771 ( 11.905 0.000 0.000) 11.905 2.036 ( -1.500 0.000 0.000) 1.500 2.036 ( 1.500 0.000 0.000) 1.500 2.249 ( -3.697 0.000 0.000) 3.697 2.249 ( 3.697 0.000 0.000) 3.697 2.698 ( -7.707 0.000 0.000) 7.707 2.698 ( 7.707 0.000 0.000) 7.707 12.397 ( -0.760 0.000 0.000) 0.760 12.397 ( 0.760 0.000 0.000) 0.760 12.720 ( -0.666 0.000 0.000) 0.666 12.720 ( 0.666 0.000 0.000) 0.666 13.111 ( -7.374 0.000 0.000) 7.374 13.111 ( 7.374 0.000 0.000) 7.374 23.020 ( -0.022 0.000 0.000) 0.022 23.020 ( 0.022 0.000 0.000) 0.022 24.232 ( -0.003 0.000 0.000) 0.003 24.232 ( 0.003 0.000 0.000) 0.003 24.442 ( -0.308 0.000 0.000) 0.308 24.442 ( 0.308 0.000 0.000) 0.308 24.969 ( -0.165 0.000 0.000) 0.165 24.969 ( 0.165 0.000 0.000) 0.165 25.061 ( -0.247 0.000 0.000) 0.247 25.061 ( 0.247 0.000 0.000) 0.247 50.690 ( -5.950 0.000 0.000) 5.950 50.690 ( 5.950 0.000 0.000) 5.950 50.890 ( -6.135 0.000 0.000) 6.135 50.890 ( 6.135 0.000 0.000) 6.135 61.680 ( -0.325 0.000 0.000) 0.325 61.680 ( 0.325 0.000 0.000) 0.325 61.822 ( -0.185 0.000 0.000) 0.185 61.822 ( 0.185 0.000 0.000) 0.185 ======================= Grid point 10 (6/60) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.233 ( 6.097 6.097 0.000) 8.622 0.339 ( 8.363 8.363 0.000) 11.828 0.677 ( 16.065 16.065 0.000) 22.720 1.047 ( 3.895 3.895 0.000) 5.508 1.130 ( 6.836 6.836 0.000) 9.668 1.140 ( 2.192 2.192 0.000) 3.100 1.176 ( 3.089 3.089 0.000) 4.368 1.204 ( 2.273 2.273 0.000) 3.214 1.280 ( 0.177 0.177 0.000) 0.250 1.722 ( -1.667 -1.667 0.000) 2.358 1.723 ( -1.131 -1.131 0.000) 1.599 1.999 ( -0.428 -0.428 0.000) 0.605 2.069 ( 0.039 0.039 0.000) 0.056 2.148 ( -1.225 -1.225 0.000) 1.733 2.201 ( -2.073 -2.073 0.000) 2.932 2.363 ( 0.043 0.043 0.000) 0.060 2.540 ( -0.607 -0.607 0.000) 0.858 3.156 ( -2.605 -2.605 0.000) 3.684 12.346 ( 2.821 2.821 0.000) 3.990 12.347 ( 2.858 2.858 0.000) 4.042 12.455 ( 3.166 3.166 0.000) 4.477 12.457 ( 3.197 3.197 0.000) 4.521 12.838 ( 0.976 0.976 0.000) 1.381 13.500 ( -4.083 -4.083 0.000) 5.775 22.995 ( 0.404 0.404 0.000) 0.572 22.998 ( 0.525 0.525 0.000) 0.742 24.220 ( 0.008 0.008 0.000) 0.011 24.228 ( 0.272 0.272 0.000) 0.384 24.419 ( 0.247 0.247 0.000) 0.349 24.448 ( 0.022 0.022 0.000) 0.031 24.936 ( 0.428 0.428 0.000) 0.605 24.939 ( 0.567 0.567 0.000) 0.802 25.028 ( 0.309 0.309 0.000) 0.437 25.071 ( 0.209 0.209 0.000) 0.295 50.496 ( 2.381 2.381 0.000) 3.368 50.625 ( -1.673 -1.673 0.000) 2.365 51.116 ( -1.810 -1.810 0.000) 2.560 51.161 ( -5.933 -5.933 0.000) 8.390 61.682 ( 0.148 0.148 0.000) 0.209 61.705 ( 0.264 0.264 0.000) 0.373 61.807 ( 0.240 0.240 0.000) 0.340 61.839 ( 0.000 0.000 0.000) 0.001 ======================= Grid point 11 (7/60) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.400 ( 9.773 3.305 0.000) 10.317 0.516 ( 8.599 7.759 0.000) 11.582 1.043 ( 17.302 10.028 0.000) 19.998 1.080 ( -3.870 7.593 0.000) 8.522 1.134 ( 2.511 1.273 0.000) 2.816 1.220 ( 1.382 5.125 0.000) 5.308 1.292 ( 6.707 -3.566 0.000) 7.596 1.350 ( 7.259 0.022 0.000) 7.259 1.370 ( 9.492 -2.695 0.000) 9.867 1.626 ( -5.541 0.026 0.000) 5.541 1.726 ( -0.641 -3.587 0.000) 3.643 1.995 ( 0.328 0.387 0.000) 0.507 2.076 ( 0.588 1.526 0.000) 1.636 2.107 ( -3.432 0.049 0.000) 3.432 2.157 ( -1.309 -1.808 0.000) 2.232 2.353 ( -1.033 0.754 0.000) 1.279 2.535 ( 0.515 -0.720 0.000) 0.885 3.056 ( -6.768 -0.493 0.000) 6.786 12.376 ( 1.325 2.825 0.000) 3.120 12.410 ( 1.383 0.788 0.000) 1.592 12.552 ( 7.093 5.133 0.000) 8.756 12.584 ( 7.071 3.206 0.000) 7.764 12.875 ( 2.662 -0.499 0.000) 2.708 13.384 ( -6.921 -4.253 0.000) 8.123 23.007 ( 0.668 0.437 0.000) 0.799 23.011 ( 0.670 0.604 0.000) 0.902 24.222 ( 0.201 -0.104 0.000) 0.226 24.233 ( 0.174 0.298 0.000) 0.345 24.426 ( 0.395 0.168 0.000) 0.429 24.448 ( -0.016 0.005 0.000) 0.017 24.947 ( 0.672 0.302 0.000) 0.737 24.954 ( 0.766 0.347 0.000) 0.841 25.039 ( 0.685 0.129 0.000) 0.697 25.073 ( -0.009 0.472 0.000) 0.472 50.588 ( -1.466 -2.068 0.000) 2.535 50.589 ( 6.012 -0.596 0.000) 6.042 50.998 ( -9.293 -5.318 0.000) 10.707 51.061 ( -3.498 -2.232 0.000) 4.149 61.685 ( 0.102 0.111 0.000) 0.151 61.699 ( -0.556 1.137 0.000) 1.265 61.813 ( 0.300 0.155 0.000) 0.338 61.835 ( -0.291 0.306 0.000) 0.422 ======================= Grid point 12 (8/60) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( 11.691 1.872 0.000) 11.840 0.689 ( 8.043 7.193 0.000) 10.791 0.976 ( -5.687 7.369 0.000) 9.308 1.068 ( -7.486 1.405 0.000) 7.617 1.299 ( 5.146 2.021 0.000) 5.529 1.337 ( 9.520 2.213 0.000) 9.774 1.492 ( 10.628 -1.399 0.000) 10.720 1.496 ( 4.555 -0.481 0.000) 4.581 1.504 ( 4.963 -2.872 0.000) 5.734 1.513 ( -3.559 -1.056 0.000) 3.712 1.689 ( -2.907 -3.414 0.000) 4.484 1.985 ( -8.190 0.469 0.000) 8.203 2.020 ( 2.025 1.728 0.000) 2.662 2.084 ( -0.129 2.481 0.000) 2.484 2.178 ( 3.121 0.300 0.000) 3.135 2.319 ( -2.328 0.724 0.000) 2.438 2.578 ( 4.021 -0.336 0.000) 4.035 2.889 ( -8.962 0.471 0.000) 8.974 12.401 ( 1.075 2.191 0.000) 2.440 12.423 ( 0.131 1.418 0.000) 1.424 12.695 ( 5.744 4.480 0.000) 7.284 12.715 ( 4.870 3.774 0.000) 6.161 12.951 ( 4.826 -2.148 0.000) 5.283 13.228 ( -7.815 -4.150 0.000) 8.848 23.020 ( 0.542 0.518 0.000) 0.750 23.023 ( 0.421 0.634 0.000) 0.761 24.227 ( 0.275 -0.091 0.000) 0.289 24.235 ( -0.017 0.191 0.000) 0.192 24.435 ( 0.399 0.081 0.000) 0.408 24.446 ( -0.132 -0.003 0.000) 0.132 24.961 ( 0.591 0.153 0.000) 0.610 24.967 ( 0.427 0.146 0.000) 0.452 25.054 ( 0.649 0.184 0.000) 0.675 25.071 ( -0.177 0.486 0.000) 0.517 50.582 ( 1.282 -2.709 0.000) 2.997 50.725 ( 6.804 -2.040 0.000) 7.103 50.804 ( -8.892 -4.462 0.000) 9.948 50.974 ( -4.879 -2.619 0.000) 5.538 61.685 ( -0.054 0.412 0.000) 0.415 61.690 ( -0.270 0.750 0.000) 0.797 61.818 ( 0.230 0.082 0.000) 0.244 61.828 ( -0.315 0.216 0.000) 0.382 ======================= Grid point 13 (9/60) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( -7.000 7.079 0.000) 9.956 0.845 ( 7.000 7.079 0.000) 9.956 0.868 ( -11.291 1.344 0.000) 11.371 0.868 ( 11.291 1.344 0.000) 11.371 1.404 ( -5.023 0.826 0.000) 5.091 1.404 ( 5.023 0.826 0.000) 5.091 1.475 ( -4.322 -2.760 0.000) 5.128 1.475 ( 4.322 -2.760 0.000) 5.128 1.611 ( -4.551 -3.057 0.000) 5.483 1.611 ( 4.551 -3.057 0.000) 5.483 1.772 ( -12.295 1.520 0.000) 12.389 1.772 ( 12.295 1.520 0.000) 12.389 2.064 ( -1.793 2.588 0.000) 3.149 2.064 ( 1.793 2.588 0.000) 3.149 2.256 ( -3.693 0.475 0.000) 3.724 2.256 ( 3.693 0.475 0.000) 3.724 2.706 ( -8.106 0.472 0.000) 8.120 2.706 ( 8.106 0.472 0.000) 8.120 12.418 ( -0.559 1.799 0.000) 1.884 12.418 ( 0.559 1.799 0.000) 1.884 12.763 ( -0.485 4.114 0.000) 4.142 12.763 ( 0.485 4.114 0.000) 4.142 13.073 ( -6.864 -3.464 0.000) 7.689 13.073 ( 6.864 -3.464 0.000) 7.689 23.027 ( -0.087 0.599 0.000) 0.605 23.027 ( 0.087 0.599 0.000) 0.605 24.232 ( -0.200 0.030 0.000) 0.202 24.232 ( 0.200 0.030 0.000) 0.202 24.442 ( -0.287 0.019 0.000) 0.288 24.442 ( 0.287 0.019 0.000) 0.288 24.969 ( -0.162 0.074 0.000) 0.178 24.969 ( 0.162 0.074 0.000) 0.178 25.065 ( -0.413 0.351 0.000) 0.542 25.065 ( 0.413 0.351 0.000) 0.542 50.651 ( -5.494 -3.541 0.000) 6.537 50.651 ( 5.494 -3.541 0.000) 6.537 50.860 ( -6.091 -2.618 0.000) 6.630 50.860 ( 6.091 -2.618 0.000) 6.630 61.686 ( -0.140 0.511 0.000) 0.530 61.686 ( 0.140 0.511 0.000) 0.530 61.823 ( -0.228 0.091 0.000) 0.246 61.823 ( 0.228 0.091 0.000) 0.246 ======================= Grid point 20 (10/60) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.509 ( 7.214 7.214 0.000) 10.202 0.685 ( 8.186 8.186 0.000) 11.577 1.169 ( 1.152 1.152 0.000) 1.629 1.204 ( 1.230 1.230 0.000) 1.739 1.270 ( 3.679 3.679 0.000) 5.203 1.316 ( 1.603 1.603 0.000) 2.267 1.322 ( 0.480 0.480 0.000) 0.679 1.326 ( 12.090 12.090 0.000) 17.098 1.341 ( 3.090 3.090 0.000) 4.370 1.599 ( -3.738 -3.738 0.000) 5.286 1.654 ( -2.116 -2.116 0.000) 2.993 2.017 ( 2.066 2.066 0.000) 2.922 2.104 ( -1.945 -1.945 0.000) 2.751 2.115 ( 1.962 1.962 0.000) 2.775 2.127 ( 0.739 0.739 0.000) 1.045 2.360 ( -0.156 -0.156 0.000) 0.220 2.523 ( -0.076 -0.076 0.000) 0.107 3.004 ( -4.634 -4.634 0.000) 6.553 12.427 ( 1.396 1.396 0.000) 1.974 12.429 ( 1.414 1.414 0.000) 2.000 12.688 ( 6.980 6.980 0.000) 9.871 12.690 ( 6.956 6.956 0.000) 9.838 12.871 ( 0.388 0.388 0.000) 0.548 13.264 ( -6.914 -6.914 0.000) 9.778 23.020 ( 0.748 0.748 0.000) 1.058 23.026 ( 0.748 0.748 0.000) 1.057 24.222 ( 0.132 0.132 0.000) 0.186 24.237 ( 0.116 0.116 0.000) 0.164 24.431 ( 0.276 0.276 0.000) 0.390 24.448 ( -0.032 -0.032 0.000) 0.045 24.956 ( 0.481 0.481 0.000) 0.680 24.963 ( 0.474 0.474 0.000) 0.670 25.047 ( 0.601 0.601 0.000) 0.850 25.079 ( 0.174 0.174 0.000) 0.247 50.539 ( -2.238 -2.238 0.000) 3.165 50.610 ( 2.747 2.747 0.000) 3.884 50.852 ( -8.215 -8.215 0.000) 11.618 50.995 ( -3.947 -3.947 0.000) 5.582 61.688 ( 0.095 0.095 0.000) 0.134 61.711 ( -0.045 -0.045 0.000) 0.063 61.817 ( 0.192 0.192 0.000) 0.272 61.838 ( -0.113 -0.113 0.000) 0.159 ======================= Grid point 21 (11/60) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( 10.167 4.690 0.000) 11.196 0.849 ( 7.640 7.592 0.000) 10.771 1.112 ( -7.349 2.868 0.000) 7.889 1.137 ( -5.887 6.879 0.000) 9.054 1.313 ( 3.583 -2.511 0.000) 4.375 1.321 ( 2.393 -1.859 0.000) 3.030 1.397 ( 2.003 -5.823 0.000) 6.158 1.445 ( 4.553 -1.516 0.000) 4.799 1.502 ( -4.607 -2.124 0.000) 5.073 1.612 ( -2.632 -3.214 0.000) 4.154 1.619 ( 13.723 10.435 0.000) 17.240 2.024 ( -5.563 3.111 0.000) 6.374 2.077 ( 3.240 3.585 0.000) 4.832 2.144 ( 0.587 3.018 0.000) 3.075 2.183 ( 3.808 0.258 0.000) 3.816 2.335 ( -2.510 1.023 0.000) 2.711 2.561 ( 4.331 -1.448 0.000) 4.566 2.871 ( -7.897 -2.624 0.000) 8.322 12.446 ( 0.752 1.869 0.000) 2.014 12.453 ( 0.607 1.327 0.000) 1.460 12.820 ( 5.248 6.960 0.000) 8.716 12.826 ( 5.123 6.464 0.000) 8.248 12.900 ( 2.616 -2.433 0.000) 3.573 13.115 ( -7.170 -6.360 0.000) 9.585 23.035 ( 0.622 0.827 0.000) 1.035 23.039 ( 0.452 0.826 0.000) 0.942 24.227 ( 0.284 0.060 0.000) 0.290 24.237 ( -0.121 0.055 0.000) 0.133 24.437 ( 0.291 0.136 0.000) 0.321 24.446 ( -0.120 -0.027 0.000) 0.123 24.966 ( 0.428 0.274 0.000) 0.509 24.971 ( 0.252 0.218 0.000) 0.333 25.061 ( 0.680 0.513 0.000) 0.852 25.080 ( -0.150 0.338 0.000) 0.370 50.514 ( 0.189 -3.462 0.000) 3.467 50.683 ( -7.586 -6.690 0.000) 10.114 50.692 ( 4.837 -0.724 0.000) 4.891 50.903 ( -4.848 -3.929 0.000) 6.240 61.690 ( 0.129 0.083 0.000) 0.153 61.704 ( -0.485 0.260 0.000) 0.551 61.820 ( 0.173 0.098 0.000) 0.199 61.832 ( -0.399 0.028 0.000) 0.400 ======================= Grid point 22 (12/60) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( -10.843 3.192 0.000) 11.303 0.914 ( 10.843 3.192 0.000) 11.303 1.001 ( -7.031 7.068 0.000) 9.970 1.001 ( 7.031 7.068 0.000) 9.970 1.385 ( -2.660 -5.133 0.000) 5.781 1.385 ( 2.660 -5.133 0.000) 5.781 1.398 ( -4.509 -2.457 0.000) 5.135 1.398 ( 4.509 -2.457 0.000) 5.135 1.542 ( -3.988 -2.553 0.000) 4.735 1.542 ( 3.988 -2.553 0.000) 4.735 1.866 ( -9.872 7.048 0.000) 12.130 1.866 ( 9.872 7.048 0.000) 12.130 2.132 ( -1.791 3.688 0.000) 4.100 2.132 ( 1.791 3.688 0.000) 4.100 2.265 ( -3.894 0.599 0.000) 3.940 2.265 ( 3.894 0.599 0.000) 3.940 2.698 ( -8.255 -1.704 0.000) 8.429 2.698 ( 8.255 -1.704 0.000) 8.429 12.456 ( -0.208 1.664 0.000) 1.677 12.456 ( 0.208 1.664 0.000) 1.677 12.880 ( -0.170 6.619 0.000) 6.622 12.880 ( 0.170 6.619 0.000) 6.622 12.982 ( -5.338 -4.863 0.000) 7.221 12.982 ( 5.338 -4.863 0.000) 7.221 23.043 ( -0.121 0.859 0.000) 0.867 23.043 ( 0.121 0.859 0.000) 0.867 24.233 ( -0.281 0.030 0.000) 0.282 24.233 ( 0.281 0.030 0.000) 0.282 24.442 ( -0.224 0.026 0.000) 0.226 24.442 ( 0.224 0.026 0.000) 0.226 24.972 ( -0.136 0.154 0.000) 0.206 24.972 ( 0.136 0.154 0.000) 0.206 25.073 ( -0.463 0.436 0.000) 0.636 25.073 ( 0.463 0.436 0.000) 0.636 50.558 ( -4.201 -5.014 0.000) 6.541 50.558 ( 4.201 -5.014 0.000) 6.541 50.798 ( -5.227 -2.954 0.000) 6.004 50.798 ( 5.227 -2.954 0.000) 6.004 61.694 ( -0.357 0.176 0.000) 0.398 61.694 ( 0.357 0.176 0.000) 0.398 61.825 ( -0.266 0.055 0.000) 0.272 61.825 ( 0.266 0.055 0.000) 0.272 ======================= Grid point 30 (13/60) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 7.695 7.695 0.000) 10.883 0.993 ( 6.437 6.437 0.000) 9.103 1.183 ( 0.011 0.011 0.000) 0.015 1.200 ( -4.260 -4.260 0.000) 6.024 1.219 ( -0.965 -0.965 0.000) 1.365 1.271 ( -1.129 -1.129 0.000) 1.597 1.304 ( -1.373 -1.373 0.000) 1.941 1.414 ( -5.541 -5.541 0.000) 7.836 1.469 ( 2.411 2.411 0.000) 3.409 1.564 ( -1.918 -1.918 0.000) 2.713 1.846 ( 10.401 10.401 0.000) 14.709 2.069 ( -0.022 -0.022 0.000) 0.031 2.153 ( 3.344 3.344 0.000) 4.728 2.195 ( 1.559 1.559 0.000) 2.204 2.212 ( 3.129 3.129 0.000) 4.425 2.358 ( 0.118 0.118 0.000) 0.166 2.537 ( 0.643 0.643 0.000) 0.909 2.777 ( -6.271 -6.271 0.000) 8.868 12.474 ( 0.833 0.833 0.000) 1.178 12.475 ( 0.782 0.782 0.000) 1.105 12.867 ( -0.412 -0.412 0.000) 0.583 12.952 ( 5.020 5.020 0.000) 7.100 12.952 ( 5.007 5.007 0.000) 7.081 12.985 ( -5.752 -5.752 0.000) 8.134 23.051 ( 0.653 0.653 0.000) 0.924 23.054 ( 0.533 0.533 0.000) 0.754 24.229 ( 0.174 0.174 0.000) 0.246 24.237 ( -0.108 -0.108 0.000) 0.153 24.440 ( 0.149 0.149 0.000) 0.211 24.445 ( -0.075 -0.075 0.000) 0.106 24.971 ( 0.252 0.252 0.000) 0.357 24.975 ( 0.128 0.128 0.000) 0.180 25.072 ( 0.521 0.521 0.000) 0.736 25.084 ( 0.036 0.036 0.000) 0.050 50.458 ( -1.492 -1.492 0.000) 2.110 50.550 ( -5.694 -5.694 0.000) 8.053 50.701 ( 1.512 1.512 0.000) 2.138 50.821 ( -3.845 -3.845 0.000) 5.438 61.690 ( 0.036 0.036 0.000) 0.051 61.701 ( -0.364 -0.364 0.000) 0.515 61.822 ( 0.097 0.097 0.000) 0.137 61.829 ( -0.220 -0.220 0.000) 0.311 ======================= Grid point 31 (14/60) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( -9.437 5.177 0.000) 10.764 1.001 ( 9.437 5.177 0.000) 10.764 1.120 ( -5.893 4.412 0.000) 7.362 1.120 ( 5.893 4.412 0.000) 7.362 1.289 ( -0.992 -3.817 0.000) 3.944 1.289 ( 0.992 -3.817 0.000) 3.944 1.295 ( -5.641 -6.609 0.000) 8.689 1.295 ( 5.641 -6.609 0.000) 8.689 1.520 ( -2.361 -0.137 0.000) 2.365 1.520 ( 2.361 -0.137 0.000) 2.365 2.013 ( -5.358 5.769 0.000) 7.873 2.013 ( 5.358 5.769 0.000) 7.873 2.201 ( -1.071 2.579 0.000) 2.792 2.201 ( 1.071 2.579 0.000) 2.792 2.300 ( -4.689 3.233 0.000) 5.695 2.300 ( 4.689 3.233 0.000) 5.695 2.630 ( -7.168 -4.589 0.000) 8.511 2.630 ( 7.168 -4.589 0.000) 8.511 12.483 ( -0.045 0.855 0.000) 0.856 12.483 ( 0.045 0.855 0.000) 0.856 12.892 ( -2.928 -3.418 0.000) 4.501 12.892 ( 2.928 -3.418 0.000) 4.501 13.007 ( -0.022 4.948 0.000) 4.948 13.007 ( 0.022 4.948 0.000) 4.948 23.059 ( -0.085 0.616 0.000) 0.622 23.059 ( 0.085 0.616 0.000) 0.622 24.233 ( -0.197 0.013 0.000) 0.198 24.233 ( 0.197 0.013 0.000) 0.198 24.443 ( -0.124 0.017 0.000) 0.125 24.443 ( 0.124 0.017 0.000) 0.125 24.975 ( -0.080 0.132 0.000) 0.155 24.975 ( 0.080 0.132 0.000) 0.155 25.081 ( -0.285 0.279 0.000) 0.399 25.081 ( 0.285 0.279 0.000) 0.399 50.465 ( -2.271 -3.550 0.000) 4.214 50.465 ( 2.271 -3.550 0.000) 4.214 50.749 ( -3.013 -1.652 0.000) 3.436 50.749 ( 3.013 -1.652 0.000) 3.436 61.693 ( -0.307 -0.182 0.000) 0.357 61.693 ( 0.307 -0.182 0.000) 0.357 61.825 ( -0.169 -0.015 0.000) 0.170 61.825 ( 0.169 -0.015 0.000) 0.170 ======================= Grid point 44 (15/60) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( 0.000 0.000 0.000) 0.000 1.096 ( 0.000 0.000 0.000) 0.000 1.176 ( 0.000 0.000 0.000) 0.000 1.176 ( 0.000 0.000 0.000) 0.000 1.182 ( -0.000 -0.000 0.000) 0.000 1.182 ( 0.000 0.000 0.000) 0.000 1.239 ( -0.000 -0.000 0.000) 0.000 1.239 ( 0.000 0.000 0.000) 0.000 1.520 ( 0.000 0.000 0.000) 0.000 1.520 ( 0.000 0.000 0.000) 0.000 2.072 ( -0.000 -0.000 0.000) 0.000 2.072 ( 0.000 0.000 0.000) 0.000 2.229 ( 0.000 0.000 0.000) 0.000 2.229 ( 0.000 0.000 0.000) 0.000 2.364 ( -0.000 -0.000 0.000) 0.000 2.364 ( 0.000 0.000 0.000) 0.000 2.555 ( 0.000 0.000 0.000) 0.000 2.555 ( 0.000 0.000 0.000) 0.000 12.492 ( 0.000 0.000 0.000) 0.000 12.492 ( 0.000 0.000 0.000) 0.000 12.855 ( 0.000 0.000 0.000) 0.000 12.855 ( 0.000 0.000 0.000) 0.000 13.061 ( 0.000 0.000 0.000) 0.000 13.061 ( 0.000 0.000 0.000) 0.000 23.066 ( 0.000 0.000 0.000) 0.000 23.066 ( 0.000 0.000 0.000) 0.000 24.234 ( 0.000 0.000 0.000) 0.000 24.234 ( 0.000 0.000 0.000) 0.000 24.443 ( 0.000 0.000 0.000) 0.000 24.443 ( 0.000 0.000 0.000) 0.000 24.977 ( 0.000 0.000 0.000) 0.000 24.977 ( 0.000 0.000 0.000) 0.000 25.084 ( 0.000 0.000 0.000) 0.000 25.084 ( 0.000 0.000 0.000) 0.000 50.426 ( 0.000 0.000 0.000) 0.000 50.426 ( 0.000 0.000 0.000) 0.000 50.732 ( 0.000 0.000 0.000) 0.000 50.732 ( 0.000 0.000 0.000) 0.000 61.691 ( 0.000 0.000 0.000) 0.000 61.691 ( 0.000 0.000 0.000) 0.000 61.825 ( 0.000 0.000 0.000) 0.000 61.825 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 81 (16/60) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.103 ( 0.000 0.000 5.732) 5.732 0.103 ( 0.000 0.000 5.732) 5.732 0.390 ( 0.000 0.000 19.745) 19.745 0.853 ( -0.000 0.000 -7.457) 7.457 0.853 ( 0.000 -0.000 -7.457) 7.457 1.130 ( 0.000 0.000 3.790) 3.790 1.130 ( 0.000 0.000 3.790) 3.790 1.202 ( 0.000 0.000 3.085) 3.085 1.296 ( 0.000 0.000 1.308) 1.308 1.771 ( 0.000 0.000 2.306) 2.306 1.771 ( 0.000 0.000 2.306) 2.306 1.803 ( 0.000 0.000 -14.728) 14.728 2.236 ( 0.000 0.000 -0.850) 0.850 2.236 ( 0.000 0.000 -0.850) 0.850 2.349 ( 0.000 0.000 10.335) 10.335 2.553 ( 0.000 -0.000 -0.352) 0.352 2.553 ( -0.000 -0.000 -0.352) 0.352 2.821 ( 0.000 0.000 -1.749) 1.749 12.274 ( 0.000 0.000 0.740) 0.740 12.274 ( 0.000 0.000 0.740) 0.740 12.400 ( 0.000 0.000 -0.515) 0.515 12.400 ( -0.000 -0.000 -0.515) 0.515 12.859 ( 0.000 0.000 4.566) 4.566 13.528 ( 0.000 0.000 -5.697) 5.697 22.988 ( 0.000 0.000 0.072) 0.072 22.988 ( 0.000 0.000 0.072) 0.072 24.222 ( 0.000 0.000 0.187) 0.187 24.222 ( -0.000 -0.000 0.187) 0.187 24.442 ( 0.000 0.000 0.619) 0.619 24.452 ( 0.000 0.000 0.472) 0.472 24.931 ( 0.000 0.000 0.545) 0.545 24.931 ( -0.000 -0.000 0.545) 0.545 25.025 ( 0.000 0.000 0.327) 0.327 25.025 ( 0.000 0.000 0.327) 0.327 50.445 ( 0.000 0.000 0.221) 0.221 50.445 ( 0.000 0.000 0.221) 0.221 51.370 ( 0.000 0.000 7.618) 7.618 52.044 ( 0.000 0.000 -2.822) 2.822 61.679 ( 0.000 0.000 0.063) 0.063 61.695 ( 0.000 0.000 -0.223) 0.223 61.802 ( 0.000 0.000 0.064) 0.064 61.835 ( 0.000 0.000 -0.436) 0.436 ======================= Grid point 82 (17/60) ======================= q-point: ( 0.12 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.239 ( 9.196 0.000 2.764) 9.602 0.285 ( 6.569 0.000 7.755) 10.163 0.589 ( 18.336 0.000 10.041) 20.905 0.882 ( 2.322 0.000 -7.808) 8.146 0.960 ( 8.964 0.000 -6.933) 11.332 1.127 ( -0.979 0.000 3.243) 3.387 1.198 ( 4.733 0.000 1.553) 4.981 1.265 ( 5.915 0.000 3.499) 6.873 1.311 ( 2.496 0.000 2.442) 3.492 1.724 ( -2.901 0.000 -1.860) 3.446 1.791 ( 1.461 0.000 2.399) 2.808 1.835 ( 1.828 0.000 -8.676) 8.866 2.182 ( -4.001 0.000 4.857) 6.293 2.222 ( -1.466 0.000 -0.754) 1.648 2.313 ( -3.419 0.000 9.477) 10.075 2.389 ( -4.474 0.000 3.588) 5.735 2.545 ( -0.609 0.000 -0.361) 0.707 2.995 ( 3.548 0.000 -11.562) 12.094 12.304 ( 2.267 0.000 0.831) 2.415 12.335 ( 5.359 0.000 0.824) 5.422 12.405 ( 0.716 0.000 -0.613) 0.943 12.435 ( 3.638 0.000 -0.620) 3.691 12.873 ( 1.486 0.000 4.392) 4.637 13.492 ( -3.434 0.000 -5.144) 6.185 22.993 ( 0.477 0.000 0.122) 0.493 22.993 ( 0.502 0.000 0.119) 0.516 24.223 ( 0.134 0.000 0.150) 0.201 24.224 ( 0.148 0.000 0.124) 0.193 24.433 ( -0.345 0.000 1.080) 1.134 24.452 ( -0.048 0.000 0.390) 0.393 24.936 ( 0.411 0.000 0.470) 0.624 24.938 ( 0.570 0.000 0.447) 0.724 25.030 ( 0.421 0.000 0.263) 0.496 25.047 ( 0.995 0.000 -0.854) 1.311 50.470 ( 2.151 0.000 -1.537) 2.643 50.477 ( 1.175 0.000 -4.838) 4.978 51.315 ( -4.966 0.000 8.444) 9.796 51.643 ( -20.473 0.000 21.097) 29.398 61.671 ( -0.186 0.000 -0.479) 0.514 61.689 ( -0.494 0.000 -0.202) 0.533 61.791 ( -0.150 0.000 -0.430) 0.455 61.833 ( -0.214 0.000 -0.422) 0.473 ======================= Grid point 83 (18/60) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( 8.096 0.000 5.597) 9.842 0.430 ( 8.955 0.000 1.446) 9.071 0.901 ( 0.506 0.000 -7.146) 7.164 1.010 ( 18.653 0.000 6.759) 19.840 1.116 ( 2.289 0.000 -4.160) 4.748 1.140 ( 2.958 0.000 0.636) 3.026 1.266 ( 4.290 0.000 -4.299) 6.073 1.396 ( 6.503 0.000 3.516) 7.392 1.422 ( 5.683 0.000 1.696) 5.931 1.688 ( 0.417 0.000 3.749) 3.773 1.811 ( -0.070 0.000 3.282) 3.283 1.878 ( 2.721 0.000 -6.908) 7.424 2.114 ( -2.389 0.000 4.430) 5.033 2.168 ( -4.228 0.000 0.197) 4.233 2.222 ( -4.536 0.000 6.331) 7.788 2.338 ( -1.695 0.000 0.030) 1.695 2.537 ( 0.095 0.000 -0.645) 0.652 2.963 ( -5.125 0.000 -8.001) 9.502 12.346 ( 1.702 0.000 0.540) 1.786 12.400 ( 0.549 0.000 -0.050) 0.551 12.498 ( 7.774 0.000 0.083) 7.775 12.545 ( 6.282 0.000 -0.715) 6.323 12.924 ( 3.453 0.000 4.087) 5.351 13.394 ( -5.785 0.000 -3.501) 6.762 23.006 ( 0.694 0.000 0.239) 0.734 23.006 ( 0.711 0.000 0.234) 0.749 24.227 ( 0.179 0.000 0.061) 0.189 24.227 ( 0.161 0.000 0.063) 0.173 24.432 ( 0.156 0.000 0.633) 0.652 24.450 ( -0.106 0.000 0.209) 0.234 24.947 ( 0.636 0.000 0.273) 0.692 24.952 ( 0.743 0.000 0.224) 0.776 25.041 ( 0.589 0.000 0.104) 0.599 25.058 ( 0.235 0.000 -0.537) 0.586 50.469 ( -1.415 0.000 -7.961) 8.086 50.514 ( 1.521 0.000 -6.835) 7.002 51.194 ( -5.736 0.000 11.456) 12.812 51.360 ( -8.833 0.000 18.037) 20.084 61.674 ( 0.330 0.000 -0.882) 0.941 61.679 ( -0.383 0.000 -0.081) 0.392 61.797 ( 0.596 0.000 -0.835) 1.026 61.828 ( -0.209 0.000 -0.324) 0.385 ======================= Grid point 84 (19/60) ======================= q-point: ( 0.38 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( 7.758 0.000 0.308) 7.764 0.622 ( 10.541 0.000 1.557) 10.656 0.855 ( -3.880 0.000 -3.288) 5.086 1.043 ( -7.400 0.000 -1.852) 7.629 1.220 ( 4.822 0.000 -2.523) 5.442 1.343 ( 0.775 0.000 -8.334) 8.370 1.378 ( 14.086 0.000 6.189) 15.385 1.505 ( 3.364 0.000 1.457) 3.666 1.541 ( 8.371 0.000 1.176) 8.453 1.724 ( 1.196 0.000 8.324) 8.409 1.782 ( -2.289 0.000 4.265) 4.840 1.955 ( 3.001 0.000 -2.478) 3.892 2.031 ( -7.439 0.000 1.969) 7.695 2.080 ( -1.247 0.000 2.256) 2.578 2.173 ( 0.359 0.000 0.097) 0.372 2.298 ( -2.422 0.000 -0.998) 2.620 2.563 ( 2.772 0.000 -1.592) 3.197 2.821 ( -8.003 0.000 -5.515) 9.719 12.376 ( 1.213 0.000 0.157) 1.223 12.404 ( -0.103 0.000 -0.184) 0.211 12.644 ( 5.572 0.000 -0.359) 5.584 12.662 ( 4.366 0.000 -1.191) 4.525 13.015 ( 5.228 0.000 3.614) 6.355 13.264 ( -6.512 0.000 -0.899) 6.574 23.019 ( 0.517 0.000 0.353) 0.626 23.020 ( 0.495 0.000 0.350) 0.606 24.230 ( 0.119 0.000 -0.026) 0.122 24.230 ( 0.109 0.000 -0.016) 0.110 24.437 ( 0.284 0.000 0.252) 0.380 24.447 ( -0.182 0.000 0.059) 0.192 24.960 ( 0.557 0.000 0.045) 0.559 24.965 ( 0.417 0.000 -0.008) 0.418 25.052 ( 0.450 0.000 -0.066) 0.455 25.060 ( 0.001 0.000 -0.313) 0.313 50.445 ( -0.382 0.000 -10.697) 10.704 50.512 ( -1.756 0.000 -12.568) 12.690 51.116 ( -1.246 0.000 14.978) 15.030 51.222 ( -5.132 0.000 15.077) 15.927 61.676 ( 0.055 0.000 0.063) 0.084 61.680 ( 0.125 0.000 -0.465) 0.482 61.810 ( 0.580 0.000 -0.523) 0.781 61.824 ( -0.176 0.000 -0.174) 0.248 ======================= Grid point 85 (20/60) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( -5.704 0.000 -1.377) 5.867 0.746 ( 5.704 0.000 -1.377) 5.867 0.851 ( -10.286 0.000 -0.534) 10.300 0.851 ( 10.286 0.000 -0.534) 10.300 1.308 ( -3.382 0.000 -5.346) 6.326 1.308 ( 3.382 0.000 -5.346) 6.326 1.535 ( -1.904 0.000 2.480) 3.127 1.535 ( 1.904 0.000 2.480) 3.127 1.724 ( -1.388 0.000 6.484) 6.630 1.724 ( 1.388 0.000 6.484) 6.630 1.794 ( -10.258 0.000 2.169) 10.485 1.794 ( 10.258 0.000 2.169) 10.485 2.046 ( -2.283 0.000 0.982) 2.485 2.046 ( 2.283 0.000 0.982) 2.485 2.231 ( -3.955 0.000 -1.892) 4.384 2.231 ( 3.955 0.000 -1.892) 4.384 2.661 ( -6.702 0.000 -3.438) 7.533 2.661 ( 6.702 0.000 -3.438) 7.533 12.396 ( -0.682 0.000 -0.088) 0.688 12.396 ( 0.682 0.000 -0.088) 0.688 12.707 ( -0.295 0.000 -1.154) 1.192 12.707 ( 0.295 0.000 -1.154) 1.192 13.133 ( -6.074 0.000 1.950) 6.379 13.133 ( 6.074 0.000 1.950) 6.379 23.025 ( -0.022 0.000 0.399) 0.400 23.025 ( 0.022 0.000 0.399) 0.400 24.231 ( -0.001 0.000 -0.056) 0.056 24.231 ( 0.001 0.000 -0.056) 0.056 24.442 ( -0.260 0.000 0.057) 0.267 24.442 ( 0.260 0.000 0.057) 0.267 24.968 ( -0.150 0.000 -0.083) 0.172 24.968 ( 0.150 0.000 -0.083) 0.172 25.059 ( -0.187 0.000 -0.193) 0.269 25.059 ( 0.187 0.000 -0.193) 0.269 50.464 ( -2.126 0.000 -13.132) 13.303 50.464 ( 2.126 0.000 -13.132) 13.303 51.138 ( -2.885 0.000 15.098) 15.371 51.138 ( 2.885 0.000 15.098) 15.371 61.679 ( -0.158 0.000 -0.048) 0.165 61.679 ( 0.158 0.000 -0.048) 0.165 61.819 ( -0.315 0.000 -0.192) 0.369 61.819 ( 0.315 0.000 -0.192) 0.369 ======================= Grid point 91 (21/60) ======================= q-point: ( 0.12 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.336 ( 4.727 4.727 7.607) 10.128 0.378 ( 8.399 8.399 3.716) 12.446 0.740 ( 14.014 14.014 6.559) 20.876 0.970 ( 4.929 4.929 -6.512) 9.539 0.987 ( 4.694 4.694 -8.284) 10.615 1.141 ( 0.796 0.796 0.345) 1.178 1.236 ( 0.521 0.521 2.631) 2.733 1.296 ( 6.008 6.008 5.894) 10.340 1.327 ( 2.051 2.051 3.662) 4.672 1.720 ( -1.643 -1.643 -3.742) 4.405 1.746 ( -1.223 -1.223 2.080) 2.706 1.878 ( 2.354 2.354 -4.943) 5.960 2.152 ( -2.576 -2.576 6.060) 7.071 2.194 ( -2.004 -2.004 -0.717) 2.923 2.282 ( -2.765 -2.765 8.428) 9.291 2.368 ( -1.211 -1.211 0.877) 1.924 2.535 ( -0.693 -0.693 -0.462) 1.083 3.025 ( 0.377 0.377 -10.474) 10.487 12.353 ( 2.737 2.737 0.644) 3.925 12.356 ( 2.683 2.683 0.919) 3.904 12.446 ( 2.962 2.962 -0.890) 4.283 12.454 ( 3.492 3.492 -0.331) 4.949 12.881 ( 0.908 0.908 4.290) 4.478 13.454 ( -3.589 -3.589 -4.643) 6.878 22.998 ( 0.465 0.465 0.225) 0.695 22.999 ( 0.530 0.530 0.084) 0.754 24.221 ( -0.009 -0.009 0.150) 0.150 24.229 ( 0.249 0.249 0.073) 0.360 24.431 ( -0.052 -0.052 0.926) 0.929 24.451 ( -0.044 -0.044 0.323) 0.329 24.941 ( 0.389 0.389 0.460) 0.717 24.942 ( 0.478 0.478 0.337) 0.755 25.030 ( 0.253 0.253 0.205) 0.412 25.059 ( 0.629 0.629 -0.768) 1.175 50.478 ( -0.279 -0.279 -7.672) 7.683 50.496 ( 2.282 2.282 -0.012) 3.228 51.206 ( -8.645 -8.645 8.367) 14.814 51.521 ( -8.276 -8.276 20.813) 23.878 61.670 ( 0.162 0.162 -1.008) 1.034 61.698 ( 0.210 0.210 -0.504) 0.584 61.791 ( 0.167 0.167 -0.722) 0.760 61.834 ( 0.002 0.002 -0.446) 0.446 ======================= Grid point 92 (22/60) ======================= q-point: ( 0.25 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( 7.607 3.550 5.771) 10.187 0.545 ( 7.925 8.752 2.781) 12.130 0.994 ( -0.575 7.665 -7.277) 10.585 1.089 ( 15.765 7.351 4.156) 17.885 1.115 ( 5.008 1.710 -2.283) 5.763 1.185 ( 2.207 1.964 -2.323) 3.759 1.252 ( 2.937 -1.176 -2.593) 4.090 1.383 ( 4.134 0.527 4.953) 6.473 1.458 ( 6.780 2.346 4.689) 8.571 1.673 ( -1.163 -1.284 2.814) 3.305 1.749 ( 0.181 -4.173 1.357) 4.392 1.923 ( 2.222 2.644 -4.091) 5.354 2.104 ( -1.768 -0.638 3.770) 4.213 2.141 ( -3.347 -2.052 -0.091) 3.927 2.211 ( -3.439 -0.882 5.430) 6.488 2.344 ( -1.341 0.372 -0.705) 1.560 2.526 ( 0.213 -0.804 -0.796) 1.151 2.974 ( -5.092 0.083 -7.588) 9.138 12.380 ( 1.150 2.722 0.429) 2.986 12.411 ( 1.119 0.855 0.104) 1.412 12.547 ( 7.055 4.508 -0.597) 8.394 12.578 ( 6.839 3.584 -0.272) 7.726 12.917 ( 2.685 -0.463 4.045) 4.877 13.352 ( -5.929 -3.892 -3.132) 7.753 23.010 ( 0.712 0.477 0.331) 0.919 23.013 ( 0.718 0.561 0.139) 0.922 24.223 ( 0.162 -0.097 0.093) 0.211 24.233 ( 0.141 0.273 0.010) 0.307 24.432 ( 0.178 0.082 0.552) 0.586 24.450 ( -0.098 -0.033 0.172) 0.200 24.951 ( 0.569 0.329 0.306) 0.725 24.955 ( 0.671 0.291 0.165) 0.750 25.040 ( 0.599 0.099 0.059) 0.610 25.067 ( 0.178 0.548 -0.472) 0.744 50.457 ( -1.509 -1.084 -9.087) 9.275 50.541 ( 1.286 2.571 -3.592) 4.601 51.046 ( -5.481 -10.824 8.619) 14.882 51.353 ( -7.884 -2.561 17.723) 19.565 61.677 ( 0.366 0.231 -0.853) 0.956 61.694 ( -0.380 0.959 -0.406) 1.108 61.799 ( 0.563 0.222 -0.857) 1.049 61.831 ( -0.198 0.253 -0.352) 0.476 ======================= Grid point 93 (23/60) ======================= q-point: ( 0.38 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( 9.444 2.816 2.172) 10.092 0.708 ( 7.959 7.967 1.566) 11.370 0.936 ( -4.342 6.376 -3.535) 8.486 1.074 ( -6.930 3.315 -0.574) 7.703 1.230 ( 4.210 0.665 -3.110) 5.276 1.328 ( 1.696 -1.556 -7.537) 7.880 1.420 ( 10.715 3.515 5.290) 12.456 1.489 ( 5.727 -0.779 0.959) 5.859 1.557 ( 5.889 1.606 3.395) 6.985 1.683 ( 0.829 -3.957 8.036) 8.996 1.731 ( -1.867 -4.281 3.725) 5.974 1.972 ( -0.728 1.288 -1.233) 1.926 2.033 ( -3.118 0.772 0.958) 3.352 2.094 ( -0.612 1.357 1.038) 1.815 2.178 ( 0.789 0.566 0.286) 1.012 2.304 ( -2.620 0.472 -1.389) 3.002 2.560 ( 3.342 -0.376 -1.711) 3.773 2.834 ( -7.932 0.637 -5.340) 9.583 12.402 ( 0.951 2.170 0.128) 2.372 12.422 ( 0.105 1.474 -0.108) 1.482 12.684 ( 5.287 3.604 -1.368) 6.543 12.702 ( 4.527 4.075 -0.597) 6.120 12.993 ( 4.542 -1.891 3.702) 6.157 13.222 ( -6.373 -3.908 -0.652) 7.504 23.024 ( 0.547 0.513 0.381) 0.841 23.026 ( 0.483 0.569 0.251) 0.787 24.227 ( 0.236 -0.071 0.015) 0.247 24.234 ( -0.032 0.188 -0.040) 0.195 24.437 ( 0.264 0.064 0.235) 0.359 24.447 ( -0.169 -0.012 0.051) 0.177 24.962 ( 0.497 0.215 0.111) 0.553 24.967 ( 0.374 0.165 0.011) 0.409 25.053 ( 0.579 0.168 -0.094) 0.610 25.067 ( -0.107 0.495 -0.299) 0.588 50.435 ( -0.183 -0.858 -10.221) 10.259 50.525 ( -2.759 1.267 -10.084) 10.531 51.005 ( 1.354 -8.830 12.264) 15.173 51.201 ( -6.764 -3.175 15.184) 16.923 61.682 ( 0.176 0.254 -0.334) 0.455 61.688 ( -0.178 0.865 -0.170) 0.899 61.811 ( 0.537 0.119 -0.515) 0.753 61.826 ( -0.260 0.184 -0.199) 0.375 ======================= Grid point 94 (24/60) ======================= q-point: (-0.50 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( -6.281 4.868 -1.458) 8.079 0.817 ( 6.281 4.868 -1.458) 8.079 0.895 ( -9.049 4.975 1.104) 10.385 0.895 ( 9.049 4.975 1.104) 10.385 1.309 ( -2.911 -0.105 -5.396) 6.133 1.309 ( 2.911 -0.105 -5.396) 6.133 1.525 ( -1.461 -1.039 2.470) 3.052 1.525 ( 1.461 -1.039 2.470) 3.052 1.689 ( -0.597 -3.827 6.407) 7.487 1.689 ( 0.597 -3.827 6.407) 7.487 1.794 ( -11.726 1.281 2.340) 12.026 1.794 ( 11.726 1.281 2.340) 12.026 2.070 ( -2.122 2.332 0.485) 3.190 2.070 ( 2.122 2.332 0.485) 3.190 2.236 ( -3.772 0.372 -2.004) 4.288 2.236 ( 3.772 0.372 -2.004) 4.288 2.670 ( -7.171 0.525 -3.406) 7.956 2.670 ( 7.171 0.525 -3.406) 7.956 12.418 ( -0.502 1.822 -0.061) 1.891 12.418 ( 0.502 1.822 -0.061) 1.891 12.746 ( -0.473 3.732 -1.451) 4.032 12.746 ( 0.473 3.732 -1.451) 4.032 13.098 ( -5.522 -3.156 2.168) 6.720 13.098 ( 5.522 -3.156 2.168) 6.720 23.031 ( -0.049 0.550 0.350) 0.654 23.031 ( 0.049 0.550 0.350) 0.654 24.232 ( -0.184 0.047 -0.040) 0.194 24.232 ( 0.184 0.047 -0.040) 0.194 24.443 ( -0.240 0.021 0.060) 0.248 24.443 ( 0.240 0.021 0.060) 0.248 24.969 ( -0.132 0.139 -0.014) 0.192 24.969 ( 0.132 0.139 -0.014) 0.192 25.062 ( -0.364 0.344 -0.204) 0.540 25.062 ( 0.364 0.344 -0.204) 0.540 50.460 ( -2.607 -0.254 -11.391) 11.689 50.460 ( 2.607 -0.254 -11.391) 11.689 51.077 ( -5.045 -5.521 13.768) 15.668 51.077 ( 5.045 -5.521 13.768) 15.668 61.685 ( -0.121 0.486 -0.086) 0.508 61.685 ( 0.121 0.486 -0.086) 0.508 61.820 ( -0.342 0.084 -0.205) 0.407 61.820 ( 0.342 0.084 -0.205) 0.407 ======================= Grid point 101 (25/60) ======================= q-point: ( 0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( 6.579 6.579 5.430) 10.773 0.723 ( 8.001 8.001 3.511) 11.848 1.118 ( 1.221 1.221 -8.891) 9.057 1.161 ( 2.425 2.425 -0.901) 3.546 1.205 ( 2.784 2.784 -4.394) 5.900 1.240 ( 0.153 0.153 1.089) 1.110 1.324 ( 13.105 13.105 1.802) 18.620 1.428 ( 2.093 2.093 4.480) 5.369 1.493 ( 1.720 1.720 8.626) 8.962 1.641 ( -2.524 -2.524 3.229) 4.814 1.672 ( -2.274 -2.274 1.571) 3.579 1.977 ( 2.977 2.977 -3.377) 5.397 2.097 ( -2.083 -2.083 -0.663) 3.019 2.102 ( 0.447 0.447 1.596) 1.717 2.194 ( -0.500 -0.500 3.350) 3.424 2.347 ( -0.243 -0.243 -1.107) 1.159 2.512 ( -0.273 -0.273 -1.069) 1.137 2.937 ( -3.813 -3.813 -6.353) 8.333 12.429 ( 1.328 1.328 0.189) 1.888 12.431 ( 1.321 1.321 0.117) 1.872 12.661 ( 6.104 6.104 -2.196) 8.907 12.698 ( 7.044 7.044 0.759) 9.991 12.916 ( 0.672 0.672 3.919) 4.032 13.244 ( -6.138 -6.138 -1.976) 8.903 23.024 ( 0.746 0.746 0.369) 1.117 23.027 ( 0.747 0.747 0.095) 1.061 24.223 ( 0.119 0.119 0.086) 0.189 24.237 ( 0.105 0.105 -0.027) 0.150 24.435 ( 0.170 0.170 0.372) 0.443 24.449 ( -0.075 -0.075 0.091) 0.140 24.959 ( 0.452 0.452 0.310) 0.710 24.964 ( 0.453 0.453 0.083) 0.646 25.047 ( 0.544 0.544 -0.026) 0.770 25.075 ( 0.246 0.246 -0.366) 0.505 50.430 ( -1.330 -1.330 -9.243) 9.432 50.607 ( 2.715 2.715 -0.307) 3.852 50.834 ( -8.121 -8.121 4.176) 12.221 51.248 ( -7.001 -7.001 16.029) 18.840 61.682 ( 0.264 0.264 -0.508) 0.630 61.705 ( 0.072 0.072 -0.521) 0.531 61.806 ( 0.410 0.410 -0.749) 0.948 61.834 ( -0.062 -0.062 -0.352) 0.363 ======================= Grid point 102 (26/60) ======================= q-point: ( 0.38 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 8.637 5.398 3.552) 10.786 0.879 ( 7.331 7.651 2.703) 10.935 1.052 ( -5.503 4.519 -4.080) 8.207 1.181 ( -5.238 5.745 2.036) 8.037 1.231 ( 3.457 -1.093 -2.870) 4.625 1.285 ( 2.447 -1.789 -4.682) 5.577 1.452 ( 2.011 0.075 5.108) 5.490 1.509 ( 1.017 -0.943 2.811) 3.135 1.566 ( -0.109 -5.468 5.715) 7.910 1.633 ( -0.185 -2.190 1.902) 2.906 1.646 ( 8.652 5.500 3.305) 10.771 2.011 ( -3.691 2.702 -1.065) 4.697 2.072 ( 2.986 2.579 -1.106) 4.098 2.131 ( 1.789 2.035 -0.541) 2.763 2.197 ( 0.869 1.304 1.107) 1.918 2.319 ( -2.749 1.099 -1.485) 3.312 2.542 ( 3.760 -1.430 -1.774) 4.396 2.821 ( -7.101 -2.260 -4.824) 8.877 12.447 ( 0.694 1.840 0.067) 1.967 12.453 ( 0.570 1.343 -0.018) 1.459 12.777 ( 4.654 4.613 -3.025) 7.217 12.823 ( 4.089 6.949 0.048) 8.063 12.954 ( 2.930 -1.311 3.681) 4.884 13.117 ( -5.692 -5.679 0.242) 8.044 23.038 ( 0.582 0.778 0.327) 1.026 23.041 ( 0.492 0.777 0.135) 0.930 24.227 ( 0.259 0.074 0.049) 0.274 24.237 ( -0.113 0.069 -0.030) 0.135 24.439 ( 0.205 0.106 0.188) 0.298 24.446 ( -0.130 -0.034 0.036) 0.139 24.968 ( 0.376 0.319 0.224) 0.542 24.971 ( 0.265 0.266 0.078) 0.384 25.060 ( 0.631 0.491 -0.132) 0.810 25.077 ( -0.108 0.363 -0.275) 0.468 50.416 ( 0.402 -0.717 -8.119) 8.161 50.565 ( -5.859 2.428 -4.287) 7.655 50.807 ( 4.632 -9.317 7.113) 12.604 51.090 ( -7.840 -7.011 13.008) 16.728 61.687 ( 0.236 0.159 -0.214) 0.356 61.701 ( -0.360 0.278 -0.257) 0.522 61.815 ( 0.391 0.193 -0.436) 0.616 61.829 ( -0.335 0.031 -0.230) 0.408 ======================= Grid point 103 (27/60) ======================= q-point: (-0.50 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( -8.079 4.614 -0.066) 9.304 0.908 ( 8.079 4.614 -0.066) 9.304 1.035 ( -7.583 6.779 2.480) 10.470 1.035 ( 7.583 6.779 2.480) 10.470 1.294 ( -1.802 -1.335 -3.784) 4.398 1.294 ( 1.802 -1.335 -3.784) 4.398 1.489 ( -1.436 -3.056 3.615) 4.947 1.489 ( 1.436 -3.056 3.615) 4.947 1.584 ( -2.236 -4.961 4.407) 7.002 1.584 ( 2.236 -4.961 4.407) 7.002 1.870 ( -9.313 5.718 0.588) 10.944 1.870 ( 9.313 5.718 0.588) 10.944 2.135 ( -1.810 3.538 0.028) 3.974 2.135 ( 1.810 3.538 0.028) 3.974 2.246 ( -3.655 0.856 -1.704) 4.122 2.246 ( 3.655 0.856 -1.704) 4.122 2.664 ( -7.448 -1.538 -3.226) 8.261 2.664 ( 7.448 -1.538 -3.226) 8.261 12.456 ( -0.182 1.674 -0.022) 1.684 12.456 ( 0.182 1.674 -0.022) 1.684 12.846 ( -1.687 4.895 -2.441) 5.724 12.846 ( 1.687 4.895 -2.441) 5.724 13.022 ( -3.595 -3.222 2.995) 5.682 13.022 ( 3.595 -3.222 2.995) 5.682 23.045 ( -0.065 0.791 0.232) 0.827 23.045 ( 0.065 0.791 0.232) 0.827 24.233 ( -0.258 0.054 0.001) 0.263 24.233 ( 0.258 0.054 0.001) 0.263 24.443 ( -0.182 0.029 0.065) 0.196 24.443 ( 0.182 0.029 0.065) 0.196 24.973 ( -0.095 0.230 0.130) 0.281 24.973 ( 0.095 0.230 0.130) 0.281 25.071 ( -0.428 0.441 -0.210) 0.650 25.071 ( 0.428 0.441 -0.210) 0.650 50.458 ( -3.752 0.109 -6.630) 7.619 50.458 ( 3.752 0.109 -6.630) 7.619 50.934 ( -7.054 -7.591 9.913) 14.340 50.934 ( 7.054 -7.591 9.913) 14.340 61.693 ( -0.361 0.188 -0.110) 0.421 61.693 ( 0.361 0.188 -0.110) 0.421 61.822 ( -0.339 0.065 -0.211) 0.404 61.822 ( 0.339 0.065 -0.211) 0.404 ======================= Grid point 111 (28/60) ======================= q-point: ( 0.38 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( 7.427 7.427 3.978) 11.232 1.017 ( 5.921 5.921 2.105) 8.634 1.121 ( -0.246 -0.246 -4.017) 4.032 1.185 ( -0.338 -0.338 -0.518) 0.705 1.242 ( -0.444 -0.444 2.781) 2.851 1.285 ( 0.461 0.461 -1.242) 1.403 1.389 ( -4.180 -4.180 7.669) 9.683 1.457 ( -5.521 -5.521 3.958) 8.754 1.496 ( 1.386 1.386 2.289) 3.013 1.575 ( -2.060 -2.060 0.969) 3.070 1.840 ( 9.499 9.499 -0.482) 13.442 2.050 ( -0.335 -0.335 -1.802) 1.863 2.132 ( 3.801 3.801 -2.588) 5.966 2.184 ( 2.732 2.732 0.158) 3.867 2.228 ( 1.565 1.565 0.887) 2.384 2.342 ( 0.061 0.061 -1.433) 1.436 2.518 ( 0.486 0.486 -1.803) 1.929 2.736 ( -5.739 -5.739 -3.930) 9.017 12.474 ( 0.808 0.808 0.021) 1.142 12.475 ( 0.775 0.775 -0.025) 1.097 12.839 ( 1.546 1.546 -2.180) 3.088 12.939 ( -1.327 -1.327 -0.589) 1.967 12.959 ( 4.918 4.918 0.666) 6.986 13.027 ( -1.298 -1.298 2.974) 3.495 23.053 ( 0.592 0.592 0.217) 0.864 23.055 ( 0.527 0.527 0.081) 0.750 24.230 ( 0.173 0.173 0.061) 0.252 24.237 ( -0.086 -0.086 0.005) 0.122 24.441 ( 0.116 0.116 0.126) 0.207 24.445 ( -0.066 -0.066 0.037) 0.101 24.974 ( 0.258 0.258 0.275) 0.457 24.976 ( 0.177 0.177 0.177) 0.306 25.071 ( 0.506 0.506 -0.169) 0.736 25.081 ( 0.059 0.059 -0.230) 0.244 50.416 ( 0.984 0.984 -4.351) 4.568 50.568 ( -4.473 -4.473 3.736) 7.347 50.699 ( 1.565 1.565 -0.230) 2.226 50.935 ( -7.498 -7.498 8.927) 13.861 61.689 ( 0.086 0.086 -0.093) 0.153 61.700 ( -0.302 -0.302 -0.157) 0.456 61.819 ( 0.190 0.190 -0.290) 0.395 61.827 ( -0.198 -0.198 -0.194) 0.340 ======================= Grid point 112 (29/60) ======================= q-point: (-0.50 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( -7.101 6.179 1.808) 9.585 1.020 ( 7.101 6.179 1.808) 9.585 1.137 ( -5.786 2.934 1.080) 6.577 1.137 ( 5.786 2.934 1.080) 6.577 1.266 ( -2.901 -1.123 0.463) 3.145 1.266 ( 2.901 -1.123 0.463) 3.145 1.369 ( -1.680 -7.415 4.829) 9.007 1.369 ( 1.680 -7.415 4.829) 9.007 1.534 ( -1.995 -0.689 1.247) 2.452 1.534 ( 1.995 -0.689 1.247) 2.452 1.994 ( -5.046 5.010 -1.783) 7.331 1.994 ( 5.046 5.010 -1.783) 7.331 2.200 ( -1.662 2.503 -0.305) 3.020 2.200 ( 1.662 2.503 -0.305) 3.020 2.287 ( -4.176 3.306 -1.035) 5.425 2.287 ( 4.176 3.306 -1.035) 5.425 2.602 ( -6.533 -4.257 -2.736) 8.264 2.602 ( 6.533 -4.257 -2.736) 8.264 12.483 ( -0.033 0.851 -0.019) 0.852 12.483 ( 0.033 0.851 -0.019) 0.852 12.878 ( -2.731 -1.575 -1.150) 3.356 12.878 ( 2.731 -1.575 -1.150) 3.356 13.026 ( -1.023 3.055 1.574) 3.586 13.026 ( 1.023 3.055 1.574) 3.586 23.060 ( -0.046 0.569 0.115) 0.582 23.060 ( 0.046 0.569 0.115) 0.582 24.234 ( -0.181 0.030 0.043) 0.188 24.234 ( 0.181 0.030 0.043) 0.188 24.444 ( -0.098 0.019 0.069) 0.122 24.444 ( 0.098 0.019 0.069) 0.122 24.978 ( -0.053 0.178 0.253) 0.314 24.978 ( 0.053 0.178 0.253) 0.314 25.079 ( -0.271 0.290 -0.195) 0.442 25.079 ( 0.271 0.290 -0.195) 0.442 50.466 ( -3.949 0.607 0.083) 3.996 50.466 ( 3.949 0.607 0.083) 3.996 50.792 ( -6.085 -5.492 4.021) 9.129 50.792 ( 6.085 -5.492 4.021) 9.129 61.693 ( -0.294 -0.149 -0.064) 0.335 61.693 ( 0.294 -0.149 -0.064) 0.335 61.823 ( -0.204 0.000 -0.190) 0.279 61.823 ( 0.204 0.000 -0.190) 0.279 ======================= Grid point 125 (30/60) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( -0.000 -0.000 2.825) 2.825 1.126 ( 0.000 0.000 2.825) 2.825 1.166 ( -0.000 -0.000 -0.948) 0.948 1.166 ( 0.000 0.000 -0.948) 0.948 1.227 ( -0.000 -0.000 4.108) 4.108 1.227 ( 0.000 0.000 4.108) 4.108 1.276 ( 0.000 0.000 3.494) 3.494 1.276 ( 0.000 0.000 3.494) 3.494 1.528 ( 0.000 0.000 0.722) 0.722 1.528 ( 0.000 0.000 0.722) 0.722 2.046 ( -0.000 -0.000 -2.484) 2.484 2.046 ( 0.000 0.000 -2.484) 2.484 2.228 ( -0.000 -0.000 -0.065) 0.065 2.228 ( 0.000 0.000 -0.065) 0.065 2.347 ( -0.000 -0.000 -1.551) 1.551 2.347 ( 0.000 0.000 -1.551) 1.551 2.533 ( 0.000 0.000 -2.148) 2.148 2.533 ( 0.000 0.000 -2.148) 2.148 12.491 ( 0.000 0.000 -0.025) 0.025 12.491 ( 0.000 0.000 -0.025) 0.025 12.854 ( 0.000 0.000 -0.060) 0.060 12.854 ( 0.000 0.000 -0.060) 0.060 13.066 ( 0.000 0.000 0.437) 0.437 13.066 ( 0.000 0.000 0.437) 0.437 23.066 ( -0.000 -0.000 0.067) 0.067 23.066 ( 0.000 0.000 0.067) 0.067 24.234 ( 0.000 0.000 0.061) 0.061 24.234 ( 0.000 0.000 0.061) 0.061 24.444 ( 0.000 0.000 0.071) 0.071 24.444 ( 0.000 0.000 0.071) 0.071 24.980 ( 0.000 0.000 0.300) 0.300 24.980 ( 0.000 0.000 0.300) 0.300 25.082 ( 0.000 0.000 -0.185) 0.185 25.082 ( 0.000 0.000 -0.185) 0.185 50.475 ( 0.000 0.000 4.515) 4.515 50.475 ( 0.000 0.000 4.515) 4.515 50.731 ( 0.000 0.000 -0.090) 0.090 50.731 ( 0.000 0.000 -0.090) 0.090 61.691 ( 0.000 0.000 -0.027) 0.027 61.691 ( 0.000 0.000 -0.027) 0.027 61.823 ( -0.000 -0.000 -0.177) 0.177 61.823 ( 0.000 0.000 -0.177) 0.177 ======================= Grid point 162 (31/60) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.224 ( 0.000 0.000 6.255) 6.255 0.224 ( 0.000 0.000 6.255) 6.255 0.698 ( 0.000 0.000 -7.618) 7.618 0.698 ( 0.000 0.000 -7.618) 7.618 0.773 ( 0.000 0.000 19.251) 19.251 1.190 ( 0.000 0.000 2.214) 2.214 1.190 ( 0.000 0.000 2.214) 2.214 1.270 ( -0.000 -0.000 3.359) 3.359 1.321 ( -0.000 -0.000 0.865) 0.865 1.490 ( 0.000 0.000 -16.921) 16.921 1.821 ( 0.000 -0.000 2.317) 2.317 1.821 ( 0.000 0.000 2.317) 2.317 2.216 ( -0.000 -0.000 -1.008) 1.008 2.216 ( 0.000 0.000 -1.008) 1.008 2.534 ( -0.000 -0.000 8.308) 8.308 2.545 ( 0.000 -0.000 -0.357) 0.357 2.545 ( 0.000 0.000 -0.357) 0.357 2.768 ( 0.000 0.000 -3.699) 3.699 12.291 ( -0.000 -0.000 0.932) 0.932 12.291 ( -0.000 -0.000 0.932) 0.932 12.387 ( 0.000 0.000 -0.706) 0.706 12.387 ( 0.000 0.000 -0.706) 0.706 12.988 ( -0.000 -0.000 8.361) 8.361 13.375 ( 0.000 0.000 -9.492) 9.492 22.989 ( 0.000 0.000 0.073) 0.073 22.989 ( 0.000 0.000 0.073) 0.073 24.226 ( -0.000 -0.000 0.185) 0.185 24.226 ( 0.000 0.000 0.185) 0.185 24.456 ( -0.000 -0.000 0.674) 0.674 24.462 ( 0.000 0.000 0.417) 0.417 24.943 ( 0.000 0.000 0.544) 0.544 24.943 ( 0.000 0.000 0.544) 0.544 25.032 ( 0.000 0.000 0.329) 0.329 25.032 ( 0.000 0.000 0.329) 0.329 50.450 ( 0.000 0.000 0.221) 0.221 50.450 ( 0.000 0.000 0.221) 0.221 51.565 ( 0.000 0.000 11.393) 11.393 51.953 ( 0.000 0.000 -6.590) 6.590 61.681 ( -0.000 -0.000 0.133) 0.133 61.690 ( -0.000 -0.000 -0.301) 0.301 61.805 ( 0.000 0.000 0.261) 0.261 61.824 ( 0.000 0.000 -0.634) 0.634 ======================= Grid point 163 (32/60) ======================= q-point: ( 0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.325 ( 7.500 0.000 5.790) 9.475 0.417 ( 10.986 0.000 5.715) 12.383 0.693 ( 1.041 0.000 -5.714) 5.808 0.803 ( 8.631 0.000 -8.460) 12.086 0.885 ( 10.258 0.000 13.972) 17.333 1.186 ( -0.921 0.000 2.723) 2.875 1.224 ( 1.599 0.000 0.801) 1.789 1.335 ( 5.880 0.000 3.021) 6.611 1.355 ( 3.907 0.000 1.653) 4.242 1.509 ( 2.514 0.000 -14.825) 15.036 1.827 ( 0.621 0.000 2.431) 2.509 1.838 ( 1.447 0.000 2.037) 2.499 2.205 ( -1.153 0.000 -0.772) 1.387 2.211 ( -0.720 0.000 -0.465) 0.857 2.461 ( -5.869 0.000 2.844) 6.522 2.474 ( -4.869 0.000 5.568) 7.397 2.548 ( -0.459 0.000 1.940) 1.994 2.804 ( 1.301 0.000 -8.149) 8.252 12.326 ( 2.341 0.000 1.326) 2.690 12.355 ( 5.717 0.000 0.978) 5.801 12.390 ( 0.278 0.000 -0.789) 0.837 12.418 ( 3.504 0.000 -1.115) 3.677 12.996 ( 0.890 0.000 7.862) 7.912 13.353 ( -2.037 0.000 -8.630) 8.867 22.996 ( 0.576 0.000 0.122) 0.589 22.996 ( 0.592 0.000 0.116) 0.603 24.227 ( 0.063 0.000 0.153) 0.165 24.227 ( 0.077 0.000 0.141) 0.161 24.451 ( -0.367 0.000 0.769) 0.852 24.459 ( -0.211 0.000 0.325) 0.387 24.946 ( 0.270 0.000 0.486) 0.556 24.947 ( 0.378 0.000 0.432) 0.574 25.036 ( 0.296 0.000 0.274) 0.403 25.040 ( 0.552 0.000 -0.064) 0.556 50.431 ( -2.021 0.000 -0.872) 2.201 50.441 ( -1.050 0.000 -1.189) 1.586 51.519 ( -3.970 0.000 11.368) 12.041 51.819 ( -10.639 0.000 0.034) 10.639 61.669 ( -0.790 0.000 0.207) 0.817 61.684 ( -0.481 0.000 -0.362) 0.602 61.793 ( -0.566 0.000 0.501) 0.756 61.821 ( -0.215 0.000 -0.712) 0.744 ======================= Grid point 164 (33/60) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( 7.382 0.000 4.110) 8.449 0.569 ( 4.911 0.000 8.658) 9.954 0.743 ( 2.767 0.000 -8.227) 8.680 0.960 ( 4.347 0.000 -10.121) 11.015 1.161 ( 5.713 0.000 3.507) 6.703 1.196 ( 11.587 0.000 9.201) 14.796 1.231 ( -0.152 0.000 -0.687) 0.704 1.454 ( 4.729 0.000 1.213) 4.882 1.461 ( 5.557 0.000 2.627) 6.147 1.633 ( 9.549 0.000 -8.630) 12.871 1.846 ( 1.102 0.000 2.656) 2.875 1.865 ( 0.722 0.000 2.052) 2.175 2.164 ( -2.833 0.000 -0.004) 2.833 2.177 ( -2.464 0.000 1.232) 2.755 2.343 ( -7.517 0.000 4.889) 8.967 2.353 ( -4.281 0.000 1.638) 4.584 2.534 ( -0.604 0.000 1.121) 1.273 2.783 ( -3.276 0.000 -9.486) 10.035 12.361 ( 1.184 0.000 0.933) 1.508 12.395 ( 0.262 0.000 -0.505) 0.569 12.502 ( 7.620 0.000 0.397) 7.630 12.529 ( 6.260 0.000 -0.847) 6.317 13.030 ( 2.547 0.000 6.467) 6.950 13.298 ( -3.039 0.000 -6.051) 6.771 23.011 ( 0.831 0.000 0.244) 0.866 23.011 ( 0.844 0.000 0.224) 0.873 24.228 ( 0.077 0.000 0.069) 0.103 24.229 ( 0.074 0.000 0.058) 0.094 24.445 ( -0.225 0.000 0.611) 0.651 24.454 ( -0.301 0.000 0.136) 0.330 24.953 ( 0.399 0.000 0.316) 0.509 24.957 ( 0.466 0.000 0.178) 0.499 25.043 ( 0.400 0.000 0.121) 0.418 25.050 ( 0.342 0.000 -0.312) 0.463 50.363 ( -4.217 0.000 -3.017) 5.185 50.396 ( -3.337 0.000 -4.579) 5.666 51.429 ( -4.025 0.000 11.305) 12.000 51.604 ( -9.012 0.000 5.844) 10.741 61.663 ( 0.242 0.000 -0.114) 0.267 61.676 ( -0.191 0.000 -0.302) 0.357 61.792 ( 0.405 0.000 0.276) 0.490 61.818 ( -0.036 0.000 -0.659) 0.660 ======================= Grid point 165 (34/60) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( 5.816 0.000 1.651) 6.046 0.671 ( 5.168 0.000 3.276) 6.119 0.777 ( 0.521 0.000 -3.792) 3.827 0.951 ( -4.327 0.000 -7.210) 8.409 1.195 ( 1.914 0.000 -0.094) 1.916 1.238 ( 0.504 0.000 -2.580) 2.629 1.530 ( 10.806 0.000 8.272) 13.609 1.541 ( 3.361 0.000 1.863) 3.843 1.569 ( 9.350 0.000 1.914) 9.544 1.843 ( 3.859 0.000 2.585) 4.644 1.855 ( -1.478 0.000 2.722) 3.098 1.879 ( 7.311 0.000 -4.671) 8.676 2.083 ( -6.097 0.000 3.322) 6.944 2.127 ( -2.163 0.000 1.954) 2.914 2.188 ( -5.629 0.000 1.536) 5.835 2.270 ( -4.313 0.000 -1.768) 4.661 2.535 ( 1.025 0.000 -0.602) 1.188 2.686 ( -5.489 0.000 -7.417) 9.227 12.381 ( 0.795 0.000 0.351) 0.869 12.398 ( -0.013 0.000 -0.389) 0.389 12.636 ( 4.698 0.000 -0.417) 4.716 12.640 ( 3.994 0.000 -0.827) 4.079 13.099 ( 3.789 0.000 4.493) 5.878 13.235 ( -2.938 0.000 -2.101) 3.612 23.027 ( 0.610 0.000 0.363) 0.710 23.027 ( 0.595 0.000 0.343) 0.687 24.230 ( 0.049 0.000 -0.019) 0.052 24.230 ( 0.039 0.000 -0.022) 0.045 24.442 ( -0.023 0.000 0.287) 0.288 24.448 ( -0.263 0.000 0.011) 0.263 24.961 ( 0.337 0.000 0.084) 0.347 24.965 ( 0.244 0.000 -0.050) 0.249 25.051 ( 0.289 0.000 -0.057) 0.295 25.054 ( 0.115 0.000 -0.275) 0.298 50.281 ( -3.058 0.000 -5.526) 6.316 50.314 ( -4.011 0.000 -7.261) 8.295 51.374 ( -1.114 0.000 10.555) 10.614 51.458 ( -5.214 0.000 7.693) 9.293 61.673 ( 0.508 0.000 -0.141) 0.527 61.676 ( 0.181 0.000 -0.046) 0.187 61.805 ( 0.710 0.000 0.041) 0.711 61.819 ( 0.029 0.000 -0.371) 0.372 ======================= Grid point 166 (35/60) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( -2.530 0.000 -1.729) 3.064 0.713 ( 2.530 0.000 -1.729) 3.064 0.832 ( -5.941 0.000 -1.118) 6.046 0.832 ( 5.941 0.000 -1.118) 6.046 1.232 ( -1.255 0.000 -2.287) 2.609 1.232 ( 1.255 0.000 -2.287) 2.609 1.583 ( -0.348 0.000 2.088) 2.117 1.583 ( 0.348 0.000 2.088) 2.117 1.834 ( -1.306 0.000 2.264) 2.614 1.834 ( 1.306 0.000 2.264) 2.614 1.869 ( -12.455 0.000 7.224) 14.399 1.869 ( 12.455 0.000 7.224) 14.399 2.064 ( -5.592 0.000 0.303) 5.600 2.064 ( 5.592 0.000 0.303) 5.600 2.173 ( -3.560 0.000 -3.755) 5.174 2.173 ( 3.560 0.000 -3.755) 5.174 2.584 ( -3.807 0.000 -3.659) 5.281 2.584 ( 3.807 0.000 -3.659) 5.281 12.394 ( -0.425 0.000 -0.103) 0.437 12.394 ( 0.425 0.000 -0.103) 0.437 12.684 ( -0.060 0.000 -0.998) 0.999 12.684 ( 0.060 0.000 -0.998) 0.999 13.173 ( -3.239 0.000 1.797) 3.705 13.173 ( 3.239 0.000 1.797) 3.705 23.033 ( -0.016 0.000 0.403) 0.403 23.033 ( 0.016 0.000 0.403) 0.403 24.230 ( -0.005 0.000 -0.057) 0.057 24.230 ( 0.005 0.000 -0.057) 0.057 24.444 ( -0.144 0.000 0.055) 0.154 24.444 ( 0.144 0.000 0.055) 0.154 24.966 ( -0.095 0.000 -0.083) 0.126 24.966 ( 0.095 0.000 -0.083) 0.126 25.055 ( -0.079 0.000 -0.187) 0.203 25.055 ( 0.079 0.000 -0.187) 0.203 50.257 ( -0.964 0.000 -7.403) 7.466 50.257 ( 0.964 0.000 -7.403) 7.466 51.384 ( -2.044 0.000 9.083) 9.310 51.384 ( 2.044 0.000 9.083) 9.310 61.679 ( -0.051 0.000 0.023) 0.055 61.679 ( 0.051 0.000 0.023) 0.055 61.816 ( -0.337 0.000 -0.102) 0.352 61.816 ( 0.337 0.000 -0.102) 0.352 ======================= Grid point 172 (36/60) ======================= q-point: ( 0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.470 ( 8.394 8.394 5.164) 12.946 0.475 ( 5.882 5.882 6.643) 10.645 0.792 ( 5.003 5.003 -7.425) 10.257 0.828 ( 5.536 5.536 -7.257) 10.675 0.965 ( 8.090 8.090 11.691) 16.357 1.155 ( -0.404 -0.404 0.869) 1.040 1.287 ( -0.151 -0.151 2.203) 2.213 1.384 ( 7.275 7.275 2.774) 10.655 1.393 ( 3.032 3.032 2.671) 5.052 1.525 ( 2.163 2.163 -12.996) 13.351 1.789 ( -1.494 -1.494 1.966) 2.886 1.884 ( 2.248 2.248 2.392) 3.979 2.177 ( -1.839 -1.839 -0.827) 2.729 2.217 ( -0.597 -0.597 0.633) 1.055 2.395 ( -4.418 -4.418 2.439) 6.707 2.449 ( -3.951 -3.951 7.320) 9.209 2.524 ( -0.875 -0.875 -0.477) 1.326 2.825 ( 0.720 0.720 -9.086) 9.142 12.371 ( 2.541 2.541 1.149) 3.773 12.379 ( 2.004 2.004 1.215) 3.083 12.423 ( 2.678 2.678 -1.321) 4.012 12.443 ( 4.441 4.441 -0.704) 6.320 12.999 ( 0.383 0.383 7.405) 7.425 13.328 ( -2.306 -2.306 -7.833) 8.485 23.001 ( 0.539 0.539 0.084) 0.767 23.002 ( 0.588 0.588 0.219) 0.860 24.225 ( -0.043 -0.043 0.149) 0.161 24.231 ( 0.178 0.178 0.087) 0.266 24.448 ( -0.231 -0.231 0.742) 0.810 24.458 ( -0.173 -0.173 0.261) 0.358 24.950 ( 0.300 0.300 0.339) 0.543 24.951 ( 0.315 0.315 0.459) 0.640 25.035 ( 0.141 0.141 0.204) 0.285 25.049 ( 0.569 0.569 -0.214) 0.833 50.372 ( -3.078 -3.078 -3.404) 5.525 50.496 ( 2.084 2.084 -0.012) 2.947 51.392 ( -9.679 -9.679 9.151) 16.465 51.769 ( -5.086 -5.086 5.162) 8.854 61.659 ( -0.353 -0.353 -0.060) 0.502 61.689 ( 0.057 0.057 -0.418) 0.425 61.789 ( -0.168 -0.168 0.337) 0.413 61.822 ( 0.032 0.032 -0.689) 0.690 ======================= Grid point 173 (37/60) ======================= q-point: ( 0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( 5.994 5.345 5.512) 9.740 0.629 ( 5.887 7.760 6.519) 11.721 0.843 ( 1.832 7.663 -7.454) 10.846 0.981 ( 5.183 2.385 -8.948) 10.612 1.163 ( 1.032 -0.162 0.291) 1.084 1.220 ( 13.167 4.433 7.026) 15.568 1.267 ( 0.978 1.934 2.841) 3.573 1.456 ( 3.200 1.436 2.452) 4.279 1.538 ( 5.540 5.170 2.894) 8.111 1.628 ( 7.939 0.183 -7.044) 10.615 1.781 ( 0.879 -3.811 2.112) 4.445 1.915 ( 0.493 2.182 2.203) 3.140 2.131 ( -2.584 -2.245 -0.285) 3.435 2.178 ( -2.804 -0.837 2.311) 3.729 2.296 ( -5.325 -3.024 1.935) 6.422 2.355 ( -4.183 -0.715 3.096) 5.254 2.511 ( -0.342 -1.441 -0.419) 1.539 2.801 ( -3.152 0.837 -8.825) 9.408 12.391 ( 0.751 2.389 0.664) 2.591 12.411 ( 0.607 1.170 -0.122) 1.324 12.531 ( 6.709 2.873 -0.809) 7.343 12.578 ( 7.043 4.925 0.149) 8.595 13.019 ( 1.819 -0.905 6.053) 6.385 13.266 ( -3.351 -2.900 -5.410) 6.993 23.016 ( 0.811 0.484 0.139) 0.954 23.018 ( 0.810 0.548 0.326) 1.031 24.225 ( 0.085 -0.085 0.093) 0.152 24.233 ( 0.071 0.222 0.014) 0.234 24.444 ( -0.152 -0.059 0.538) 0.562 24.453 ( -0.256 -0.091 0.121) 0.297 24.957 ( 0.391 0.331 0.252) 0.571 24.959 ( 0.455 0.238 0.223) 0.560 25.041 ( 0.426 0.046 0.054) 0.432 25.059 ( 0.292 0.558 -0.303) 0.699 50.308 ( -3.016 -2.589 -5.449) 6.745 50.490 ( -3.208 5.979 -1.655) 6.985 51.229 ( -4.486 -14.404 8.129) 17.137 51.622 ( -8.386 -1.870 8.727) 12.246 61.663 ( 0.620 0.256 -0.320) 0.743 61.686 ( -0.196 0.583 -0.428) 0.750 61.792 ( 0.479 0.092 0.095) 0.497 61.822 ( -0.030 0.265 -0.574) 0.633 ======================= Grid point 174 (38/60) ======================= q-point: ( 0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( 5.784 3.663 4.043) 7.951 0.740 ( 5.174 9.505 2.168) 11.037 0.861 ( -0.159 6.459 -3.490) 7.344 0.999 ( -3.262 5.013 -6.875) 9.113 1.196 ( 2.107 0.183 -0.636) 2.209 1.245 ( 0.147 0.693 -1.102) 1.310 1.517 ( 5.224 -0.611 1.680) 5.521 1.539 ( 6.892 0.822 5.842) 9.072 1.621 ( 7.206 3.146 3.560) 8.631 1.793 ( 4.156 -4.149 1.426) 6.043 1.804 ( 0.670 -3.324 3.616) 4.958 1.931 ( 3.710 2.800 -2.538) 5.296 2.060 ( -5.262 -1.745 2.075) 5.920 2.124 ( -2.106 -0.267 1.689) 2.713 2.193 ( -3.343 0.671 0.970) 3.545 2.272 ( -4.338 0.303 -1.530) 4.610 2.524 ( 1.845 -0.833 -1.509) 2.525 2.706 ( -5.619 1.146 -6.734) 8.845 12.406 ( 0.636 2.073 0.250) 2.183 12.418 ( 0.106 1.648 -0.236) 1.669 12.655 ( 4.753 2.421 -1.220) 5.472 12.695 ( 3.593 4.664 -0.262) 5.893 13.075 ( 3.304 -2.165 4.170) 5.744 13.200 ( -2.925 -3.190 -1.623) 4.622 23.031 ( 0.609 0.449 0.254) 0.798 23.033 ( 0.559 0.491 0.379) 0.835 24.228 ( 0.159 -0.031 0.015) 0.162 24.233 ( -0.063 0.183 -0.039) 0.197 24.442 ( -0.001 0.018 0.253) 0.254 24.448 ( -0.231 -0.015 0.022) 0.232 24.965 ( 0.319 0.309 0.104) 0.456 24.967 ( 0.256 0.237 0.018) 0.349 25.050 ( 0.441 0.142 -0.098) 0.474 25.061 ( -0.019 0.485 -0.263) 0.552 50.262 ( -0.998 -0.455 -6.534) 6.626 50.382 ( -6.062 5.086 -4.663) 9.185 51.216 ( 2.500 -11.917 8.259) 14.714 51.449 ( -7.928 -3.446 9.002) 12.480 61.676 ( 0.570 0.359 -0.132) 0.686 61.684 ( 0.038 0.595 -0.209) 0.632 61.805 ( 0.695 0.085 -0.034) 0.701 61.821 ( -0.079 0.168 -0.340) 0.388 ======================= Grid point 175 (39/60) ======================= q-point: (-0.50 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( -1.994 6.025 -0.325) 6.354 0.799 ( 1.994 6.025 -0.325) 6.354 0.893 ( -5.416 6.547 -1.117) 8.570 0.893 ( 5.416 6.547 -1.117) 8.570 1.236 ( -1.364 0.450 -1.990) 2.454 1.236 ( 1.364 0.450 -1.990) 2.454 1.569 ( -1.069 -1.233 1.850) 2.467 1.569 ( 1.069 -1.233 1.850) 2.467 1.803 ( -0.537 -3.669 4.106) 5.532 1.803 ( 0.537 -3.669 4.106) 5.532 1.869 ( -11.519 0.416 5.435) 12.744 1.869 ( 11.519 0.416 5.435) 12.744 2.070 ( -4.872 1.133 -1.109) 5.123 2.070 ( 4.872 1.133 -1.109) 5.123 2.185 ( -2.680 1.054 -2.626) 3.897 2.185 ( 2.680 1.054 -2.626) 3.897 2.593 ( -4.737 0.511 -3.784) 6.084 2.593 ( 4.737 0.511 -3.784) 6.084 12.416 ( -0.322 1.876 -0.071) 1.905 12.416 ( 0.322 1.876 -0.071) 1.905 12.718 ( -1.173 3.248 -1.188) 3.652 12.718 ( 1.173 3.248 -1.188) 3.652 13.142 ( -2.951 -2.825 1.908) 4.509 13.142 ( 2.951 -2.825 1.908) 4.509 23.038 ( -0.036 0.451 0.352) 0.574 23.038 ( 0.036 0.451 0.352) 0.574 24.231 ( -0.152 0.080 -0.040) 0.176 24.231 ( 0.152 0.080 -0.040) 0.176 24.444 ( -0.134 0.026 0.058) 0.148 24.444 ( 0.134 0.026 0.058) 0.148 24.969 ( -0.071 0.270 -0.015) 0.280 24.969 ( 0.071 0.270 -0.015) 0.280 25.058 ( -0.276 0.326 -0.199) 0.471 25.058 ( 0.276 0.326 -0.199) 0.471 50.281 ( -3.073 2.300 -6.419) 7.479 50.281 ( 3.073 2.300 -6.419) 7.479 51.305 ( -5.801 -7.238 8.554) 12.618 51.305 ( 5.801 -7.238 8.554) 12.618 61.684 ( -0.157 0.417 -0.028) 0.446 61.684 ( 0.157 0.417 -0.028) 0.446 61.817 ( -0.365 0.054 -0.125) 0.390 61.817 ( 0.365 0.054 -0.125) 0.390 ======================= Grid point 182 (40/60) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( 5.600 5.600 6.366) 10.160 0.808 ( 7.514 7.514 4.738) 11.634 0.954 ( 2.600 2.600 -7.598) 8.441 1.075 ( 5.420 5.420 -6.018) 9.746 1.169 ( 0.863 0.863 0.107) 1.225 1.286 ( 0.317 0.317 2.284) 2.328 1.389 ( 10.734 10.734 4.827) 15.929 1.502 ( 1.852 1.852 2.816) 3.846 1.598 ( 2.305 2.305 -0.287) 3.273 1.694 ( 3.358 3.358 2.998) 5.616 1.703 ( -2.580 -2.580 1.302) 3.875 1.943 ( 0.809 0.809 0.498) 1.248 2.082 ( -2.369 -2.369 -0.719) 3.427 2.148 ( -1.585 -1.585 2.157) 3.111 2.240 ( -1.957 -1.957 1.127) 2.988 2.336 ( -1.155 -1.155 0.539) 1.721 2.488 ( -0.705 -0.705 -1.152) 1.524 2.788 ( -2.356 -2.356 -7.683) 8.375 12.433 ( 1.149 1.149 0.106) 1.628 12.433 ( 1.165 1.165 0.217) 1.662 12.621 ( 5.395 5.395 -1.535) 7.783 12.714 ( 7.230 7.230 0.738) 10.251 13.003 ( -0.430 -0.430 4.538) 4.579 13.191 ( -3.930 -3.930 -3.287) 6.457 23.029 ( 0.746 0.746 0.095) 1.060 23.032 ( 0.744 0.744 0.368) 1.114 24.225 ( 0.093 0.093 0.086) 0.158 24.237 ( 0.081 0.081 -0.023) 0.117 24.443 ( -0.030 -0.030 0.362) 0.365 24.450 ( -0.147 -0.147 0.077) 0.222 24.965 ( 0.411 0.411 0.083) 0.587 24.966 ( 0.396 0.396 0.321) 0.645 25.046 ( 0.432 0.432 -0.026) 0.611 25.068 ( 0.314 0.314 -0.314) 0.544 50.269 ( -1.043 -1.043 -6.080) 6.256 50.600 ( 2.652 2.652 -0.306) 3.764 50.951 ( -9.550 -9.550 5.829) 14.710 51.509 ( -8.335 -8.335 9.455) 15.111 61.673 ( 0.627 0.627 -0.236) 0.918 61.693 ( 0.153 0.153 -0.609) 0.646 61.798 ( 0.454 0.454 -0.073) 0.647 61.826 ( 0.037 0.037 -0.477) 0.480 ======================= Grid point 183 (41/60) ======================= q-point: ( 0.38 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 6.031 6.054 4.627) 9.717 0.932 ( 4.196 7.879 1.622) 9.073 0.980 ( 0.736 4.906 -2.203) 5.428 1.132 ( -0.684 5.195 -5.206) 7.387 1.208 ( 2.714 1.702 -0.263) 3.214 1.273 ( -0.894 2.104 2.029) 3.056 1.520 ( 0.914 0.748 2.026) 2.345 1.566 ( 0.301 1.224 2.754) 3.028 1.651 ( 4.397 -3.108 2.442) 5.912 1.692 ( 1.930 -4.951 3.555) 6.393 1.740 ( 2.594 0.154 5.281) 5.886 1.982 ( 2.119 2.212 -2.429) 3.910 2.034 ( -1.247 -0.482 -1.549) 2.046 2.137 ( 0.622 1.987 0.748) 2.212 2.217 ( -0.570 1.525 0.890) 1.855 2.288 ( -3.718 1.257 -1.292) 4.132 2.502 ( 2.507 -1.444 -1.957) 3.493 2.706 ( -5.275 -1.430 -5.909) 8.049 12.448 ( 0.569 1.742 0.090) 1.835 12.452 ( 0.499 1.416 -0.041) 1.502 12.728 ( 4.512 4.080 -1.785) 6.340 12.823 ( 2.079 7.232 -0.012) 7.525 13.017 ( 2.216 -3.293 2.472) 4.676 13.123 ( -2.484 -3.558 0.254) 4.347 23.044 ( 0.572 0.681 0.136) 0.900 23.045 ( 0.504 0.679 0.327) 0.907 24.228 ( 0.210 0.101 0.049) 0.238 24.236 ( -0.097 0.095 -0.028) 0.139 24.443 ( 0.038 0.038 0.177) 0.185 24.447 ( -0.149 -0.035 0.041) 0.158 24.973 ( 0.287 0.421 0.144) 0.530 24.974 ( 0.274 0.362 0.170) 0.485 25.057 ( 0.530 0.445 -0.133) 0.705 25.071 ( -0.043 0.392 -0.271) 0.478 50.274 ( 1.788 1.706 -5.427) 5.963 50.512 ( -8.659 7.353 -1.571) 11.468 50.941 ( 6.305 -13.757 5.659) 16.157 51.311 ( -10.071 -9.156 8.471) 16.032 61.684 ( 0.407 0.288 -0.023) 0.499 61.694 ( -0.034 0.292 -0.389) 0.488 61.809 ( 0.542 0.233 -0.115) 0.601 61.824 ( -0.189 0.050 -0.310) 0.367 ======================= Grid point 184 (42/60) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( -3.660 6.184 1.110) 7.271 0.919 ( 3.660 6.184 1.110) 7.271 1.060 ( -5.143 7.034 -0.356) 8.721 1.060 ( 5.143 7.034 -0.356) 8.721 1.256 ( -1.494 1.818 -0.195) 2.362 1.256 ( 1.494 1.818 -0.195) 2.362 1.538 ( -1.049 -1.810 1.674) 2.680 1.538 ( 1.049 -1.810 1.674) 2.680 1.684 ( -1.114 -7.159 4.665) 8.618 1.684 ( 1.114 -7.159 4.665) 8.618 1.894 ( -7.742 2.249 1.875) 8.277 1.894 ( 7.742 2.249 1.875) 8.277 2.116 ( -4.398 2.969 -2.144) 5.723 2.116 ( 4.398 2.969 -2.144) 5.723 2.218 ( -1.560 2.207 -0.668) 2.784 2.218 ( 1.560 2.207 -0.668) 2.784 2.589 ( -5.504 -1.215 -3.740) 6.764 2.589 ( 5.504 -1.215 -3.740) 6.764 12.456 ( -0.116 1.698 -0.024) 1.702 12.456 ( 0.116 1.698 -0.024) 1.702 12.805 ( -2.843 4.366 -1.542) 5.433 12.805 ( 2.843 4.366 -1.542) 5.433 13.075 ( -2.595 -2.861 2.093) 4.393 13.075 ( 2.595 -2.861 2.093) 4.393 23.050 ( -0.048 0.654 0.232) 0.695 23.050 ( 0.048 0.654 0.232) 0.695 24.233 ( -0.212 0.103 0.002) 0.236 24.233 ( 0.212 0.103 0.002) 0.236 24.445 ( -0.105 0.034 0.064) 0.128 24.445 ( 0.105 0.034 0.064) 0.128 24.976 ( -0.029 0.390 0.137) 0.414 24.976 ( 0.029 0.390 0.137) 0.414 25.066 ( -0.361 0.441 -0.214) 0.609 25.066 ( 0.361 0.441 -0.214) 0.609 50.352 ( -5.941 4.537 -3.793) 8.383 50.352 ( 5.941 4.537 -3.793) 8.383 51.110 ( -9.237 -10.969 6.934) 15.929 51.110 ( 9.237 -10.969 6.934) 15.929 61.691 ( -0.278 0.190 -0.080) 0.346 61.691 ( 0.278 0.190 -0.080) 0.346 61.818 ( -0.351 0.060 -0.159) 0.390 61.818 ( 0.351 0.060 -0.159) 0.390 ======================= Grid point 192 (43/60) ======================= q-point: ( 0.38 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 6.821 6.821 4.384) 10.596 1.059 ( 4.270 4.270 1.825) 6.309 1.063 ( 3.176 3.176 -2.154) 4.982 1.161 ( -0.282 -0.282 -1.642) 1.689 1.276 ( 3.186 3.186 0.413) 4.524 1.310 ( 0.576 0.576 3.184) 3.286 1.523 ( -5.288 -5.288 5.080) 9.040 1.542 ( 0.285 0.285 2.053) 2.092 1.546 ( -4.904 -4.904 4.405) 8.216 1.595 ( -2.282 -2.282 0.860) 3.339 1.838 ( 6.565 6.565 0.547) 9.300 2.008 ( -1.100 -1.100 -2.100) 2.614 2.065 ( 4.926 4.926 -3.613) 7.847 2.194 ( 2.607 2.607 0.574) 3.732 2.245 ( 0.983 0.983 1.056) 1.746 2.310 ( -0.145 -0.145 -1.713) 1.725 2.477 ( 0.138 0.138 -1.993) 2.002 2.643 ( -4.478 -4.478 -4.745) 7.913 12.474 ( 0.764 0.764 -0.026) 1.080 12.474 ( 0.756 0.756 0.022) 1.070 12.801 ( 2.815 2.815 -1.480) 4.248 12.930 ( -2.960 -2.960 -0.336) 4.200 12.974 ( 4.743 4.743 0.660) 6.740 13.079 ( -0.804 -0.804 2.019) 2.317 23.057 ( 0.516 0.516 0.081) 0.735 23.058 ( 0.469 0.469 0.217) 0.697 24.231 ( 0.170 0.170 0.061) 0.248 24.237 ( -0.044 -0.044 0.006) 0.062 24.444 ( 0.053 0.053 0.107) 0.131 24.446 ( -0.052 -0.052 0.054) 0.091 24.980 ( 0.282 0.282 0.187) 0.440 24.981 ( 0.273 0.273 0.293) 0.485 25.067 ( 0.470 0.470 -0.178) 0.688 25.076 ( 0.099 0.099 -0.244) 0.281 50.337 ( 4.538 4.538 -3.059) 7.110 50.661 ( -4.441 -4.441 4.461) 7.703 50.694 ( 1.673 1.673 -0.229) 2.377 51.099 ( -10.815 -10.815 6.677) 16.689 61.688 ( 0.133 0.133 -0.001) 0.188 61.696 ( -0.125 -0.125 -0.231) 0.291 61.814 ( 0.259 0.259 -0.136) 0.391 61.823 ( -0.134 -0.134 -0.240) 0.306 ======================= Grid point 193 (44/60) ======================= q-point: (-0.50 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( -2.984 7.485 2.210) 8.356 1.063 ( 2.984 7.485 2.210) 8.356 1.139 ( -2.935 1.369 -0.755) 3.326 1.139 ( 2.935 1.369 -0.755) 3.326 1.310 ( -0.144 2.487 3.089) 3.969 1.310 ( 0.144 2.487 3.089) 3.969 1.460 ( -1.076 -6.810 3.742) 7.844 1.460 ( 1.076 -6.810 3.742) 7.844 1.564 ( -1.263 -2.757 1.724) 3.489 1.564 ( 1.263 -2.757 1.724) 3.489 1.954 ( -4.146 2.854 -1.933) 5.392 1.954 ( 4.146 2.854 -1.933) 5.392 2.181 ( -4.613 3.218 -1.388) 5.793 2.181 ( 4.613 3.218 -1.388) 5.793 2.273 ( -2.047 2.862 -0.173) 3.523 2.273 ( 2.047 2.862 -0.173) 3.523 2.538 ( -5.023 -3.478 -3.169) 6.883 2.538 ( 5.023 -3.478 -3.169) 6.883 12.482 ( -0.014 0.843 -0.019) 0.843 12.482 ( 0.014 0.843 -0.019) 0.843 12.857 ( -3.060 0.375 -0.825) 3.191 12.857 ( 3.060 0.375 -0.825) 3.191 13.056 ( -2.260 1.009 1.247) 2.772 13.056 ( 2.260 1.009 1.247) 2.772 23.063 ( -0.033 0.474 0.115) 0.488 23.063 ( 0.033 0.474 0.115) 0.488 24.235 ( -0.148 0.065 0.044) 0.168 24.235 ( 0.148 0.065 0.044) 0.168 24.445 ( -0.058 0.022 0.068) 0.093 24.445 ( 0.058 0.022 0.068) 0.093 24.983 ( -0.006 0.278 0.271) 0.388 24.983 ( 0.006 0.278 0.271) 0.388 25.075 ( -0.241 0.302 -0.212) 0.441 25.075 ( 0.241 0.302 -0.212) 0.441 50.466 ( -8.065 6.335 -0.054) 10.256 50.466 ( 8.065 6.335 -0.054) 10.256 50.880 ( -10.124 -10.543 4.095) 15.179 50.880 ( 10.124 -10.543 4.095) 15.179 61.691 ( -0.227 -0.094 -0.057) 0.252 61.691 ( 0.227 -0.094 -0.057) 0.252 61.819 ( -0.206 0.015 -0.164) 0.264 61.819 ( 0.206 0.015 -0.164) 0.264 ======================= Grid point 206 (45/60) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( 0.000 0.000 -0.883) 0.883 1.146 ( 0.000 0.000 -0.883) 0.883 1.188 ( -0.000 -0.000 2.887) 2.887 1.188 ( 0.000 0.000 2.887) 2.887 1.318 ( 0.000 0.000 4.442) 4.442 1.318 ( 0.000 0.000 4.442) 4.442 1.355 ( 0.000 0.000 3.819) 3.819 1.355 ( 0.000 0.000 3.819) 3.819 1.543 ( 0.000 0.000 0.654) 0.654 1.543 ( 0.000 0.000 0.654) 0.654 1.986 ( -0.000 -0.000 -3.072) 3.072 1.986 ( 0.000 0.000 -3.072) 3.072 2.224 ( -0.000 -0.000 -0.401) 0.401 2.224 ( 0.000 0.000 -0.401) 0.401 2.315 ( -0.000 -0.000 -1.362) 1.362 2.315 ( 0.000 0.000 -1.362) 1.362 2.484 ( 0.000 0.000 -2.395) 2.395 2.484 ( 0.000 0.000 -2.395) 2.395 12.491 ( 0.000 0.000 -0.025) 0.025 12.491 ( 0.000 0.000 -0.025) 0.025 12.853 ( 0.000 0.000 -0.060) 0.060 12.853 ( 0.000 0.000 -0.060) 0.060 13.075 ( 0.000 0.000 0.436) 0.436 13.075 ( 0.000 0.000 0.436) 0.436 23.068 ( 0.000 0.000 0.067) 0.067 23.068 ( 0.000 0.000 0.067) 0.067 24.236 ( 0.000 0.000 0.061) 0.061 24.236 ( 0.000 0.000 0.061) 0.061 24.445 ( 0.000 0.000 0.070) 0.070 24.445 ( 0.000 0.000 0.070) 0.070 24.986 ( 0.000 0.000 0.323) 0.323 24.986 ( 0.000 0.000 0.323) 0.323 25.078 ( 0.000 0.000 -0.208) 0.208 25.078 ( 0.000 0.000 -0.208) 0.208 50.572 ( -0.000 -0.000 4.479) 4.479 50.572 ( 0.000 0.000 4.479) 4.479 50.729 ( 0.000 0.000 -0.089) 0.089 50.729 ( 0.000 0.000 -0.089) 0.089 61.690 ( 0.000 0.000 -0.029) 0.029 61.690 ( 0.000 0.000 -0.029) 0.029 61.819 ( -0.000 -0.000 -0.159) 0.159 61.819 ( 0.000 0.000 -0.159) 0.159 ======================= Grid point 243 (46/60) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.304 ( -0.000 -0.000 0.000) 0.000 0.304 ( 0.000 0.000 0.000) 0.000 0.603 ( 0.000 0.000 -0.000) 0.000 0.603 ( 0.000 0.000 -0.000) 0.000 1.143 ( 0.000 0.000 -18.336) 18.336 1.143 ( 0.000 0.000 18.336) 18.336 1.213 ( 0.000 0.000 0.000) 0.000 1.213 ( -0.000 -0.000 0.000) 0.000 1.318 ( 0.000 0.000 -1.289) 1.289 1.318 ( 0.000 0.000 1.289) 1.289 1.846 ( 0.000 0.000 0.000) 0.000 1.846 ( 0.000 0.000 0.000) 0.000 2.205 ( -0.000 -0.000 0.000) 0.000 2.205 ( -0.000 -0.000 0.000) 0.000 2.541 ( -0.000 -0.000 0.000) 0.000 2.541 ( 0.000 0.000 0.000) 0.000 2.674 ( 0.000 0.000 -5.927) 5.927 2.674 ( -0.000 -0.000 5.927) 5.927 12.303 ( 0.000 0.000 0.000) 0.000 12.303 ( -0.000 -0.000 0.000) 0.000 12.378 ( 0.000 0.000 -0.000) 0.000 12.378 ( 0.000 0.000 -0.000) 0.000 13.175 ( 0.000 0.000 -10.330) 10.330 13.175 ( 0.000 0.000 10.330) 10.330 22.990 ( 0.000 0.000 0.000) 0.000 22.990 ( 0.000 0.000 0.000) 0.000 24.228 ( 0.000 0.000 0.000) 0.000 24.228 ( 0.000 0.000 0.000) 0.000 24.465 ( -0.000 -0.000 -0.149) 0.149 24.465 ( 0.000 0.000 0.149) 0.149 24.949 ( 0.000 0.000 -0.000) 0.000 24.949 ( 0.000 0.000 -0.000) 0.000 25.036 ( 0.000 0.000 0.000) 0.000 25.036 ( 0.000 0.000 0.000) 0.000 50.452 ( 0.000 0.000 0.000) 0.000 50.452 ( 0.000 0.000 0.000) 0.000 51.785 ( 0.000 0.000 -10.354) 10.354 51.785 ( -0.000 -0.000 10.354) 10.354 61.684 ( 0.000 0.000 -0.232) 0.232 61.684 ( 0.000 0.000 0.232) 0.232 61.812 ( 0.000 0.000 -0.526) 0.526 61.812 ( 0.000 0.000 0.526) 0.526 ======================= Grid point 245 (47/60) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.443 ( 9.078 0.000 -4.513) 10.138 0.443 ( 9.078 0.000 4.513) 10.138 0.657 ( 4.818 0.000 -4.716) 6.742 0.657 ( 4.818 0.000 4.716) 6.742 1.188 ( 3.912 0.000 -13.461) 14.018 1.188 ( 3.912 0.000 13.461) 14.018 1.232 ( 1.862 0.000 -2.644) 3.234 1.232 ( 1.862 0.000 2.644) 3.234 1.371 ( 5.265 0.000 -0.313) 5.274 1.371 ( 5.265 0.000 0.313) 5.274 1.858 ( 1.059 0.000 -0.048) 1.060 1.858 ( 1.059 0.000 0.048) 1.060 2.199 ( -0.625 0.000 -0.099) 0.633 2.199 ( -0.625 0.000 0.099) 0.633 2.497 ( -4.163 0.000 -0.470) 4.190 2.497 ( -4.163 0.000 0.470) 4.190 2.658 ( -1.473 0.000 -6.588) 6.750 2.658 ( -1.473 0.000 6.588) 6.750 12.352 ( 3.242 0.000 -1.094) 3.422 12.352 ( 3.242 0.000 1.094) 3.422 12.394 ( 2.645 0.000 -1.145) 2.882 12.394 ( 2.645 0.000 1.145) 2.882 13.170 ( -0.384 0.000 -9.513) 9.521 13.170 ( -0.384 0.000 9.513) 9.521 22.997 ( 0.630 0.000 -0.001) 0.630 22.997 ( 0.630 0.000 0.001) 0.630 24.228 ( 0.035 0.000 -0.000) 0.035 24.228 ( 0.035 0.000 0.000) 0.035 24.461 ( -0.328 0.000 -0.198) 0.383 24.461 ( -0.328 0.000 0.198) 0.383 24.952 ( 0.240 0.000 -0.025) 0.241 24.952 ( 0.240 0.000 0.025) 0.241 25.039 ( 0.279 0.000 -0.028) 0.281 25.039 ( 0.279 0.000 0.028) 0.281 50.426 ( -2.611 0.000 -0.028) 2.611 50.426 ( -2.611 0.000 0.028) 2.611 51.724 ( -5.323 0.000 -7.176) 8.935 51.724 ( -5.323 0.000 7.176) 8.935 61.676 ( -0.645 0.000 -0.269) 0.699 61.676 ( -0.645 0.000 0.269) 0.699 61.806 ( -0.382 0.000 -0.723) 0.817 61.806 ( -0.382 0.000 0.723) 0.817 ======================= Grid point 247 (48/60) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( 5.294 0.000 -6.664) 8.511 0.592 ( 5.294 0.000 6.664) 8.511 0.757 ( 3.700 0.000 -10.141) 10.795 0.757 ( 3.700 0.000 10.141) 10.795 1.207 ( -0.289 0.000 -1.337) 1.368 1.207 ( -0.289 0.000 1.337) 1.368 1.401 ( 12.231 0.000 -9.133) 15.264 1.401 ( 12.231 0.000 9.133) 15.264 1.498 ( 6.362 0.000 -2.026) 6.677 1.498 ( 6.362 0.000 2.026) 6.677 1.883 ( 1.038 0.000 -0.103) 1.043 1.883 ( 1.038 0.000 0.103) 1.043 2.174 ( -1.841 0.000 -0.487) 1.904 2.174 ( -1.841 0.000 0.487) 1.904 2.383 ( -6.507 0.000 -0.179) 6.509 2.383 ( -6.507 0.000 0.179) 6.509 2.615 ( -2.532 0.000 -6.409) 6.891 2.615 ( -2.532 0.000 6.409) 6.891 12.380 ( 0.585 0.000 -0.939) 1.106 12.380 ( 0.585 0.000 0.939) 1.106 12.513 ( 6.868 0.000 -0.471) 6.884 12.513 ( 6.868 0.000 0.471) 6.884 13.166 ( 0.180 0.000 -7.082) 7.084 13.166 ( 0.180 0.000 7.082) 7.084 23.014 ( 0.906 0.000 -0.003) 0.906 23.014 ( 0.906 0.000 0.003) 0.906 24.229 ( 0.027 0.000 -0.001) 0.027 24.229 ( 0.027 0.000 0.001) 0.027 24.453 ( -0.383 0.000 -0.223) 0.443 24.453 ( -0.383 0.000 0.223) 0.443 24.958 ( 0.304 0.000 -0.086) 0.316 24.958 ( 0.304 0.000 0.086) 0.316 25.046 ( 0.301 0.000 -0.059) 0.306 25.046 ( 0.301 0.000 0.059) 0.306 50.343 ( -5.223 0.000 -0.193) 5.227 50.343 ( -5.223 0.000 0.193) 5.227 51.601 ( -5.730 0.000 -3.309) 6.617 51.601 ( -5.730 0.000 3.309) 6.617 61.668 ( -0.001 0.000 -0.339) 0.339 61.668 ( -0.001 0.000 0.339) 0.339 61.803 ( 0.155 0.000 -0.715) 0.732 61.803 ( 0.155 0.000 0.715) 0.732 ======================= Grid point 249 (49/60) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( 2.346 0.000 -2.778) 3.637 0.670 ( 2.346 0.000 2.778) 3.637 0.805 ( 1.348 0.000 -6.459) 6.598 0.805 ( 1.348 0.000 6.459) 6.598 1.207 ( 0.258 0.000 -0.876) 0.913 1.207 ( 0.258 0.000 0.876) 0.913 1.567 ( 3.572 0.000 -0.244) 3.581 1.567 ( 3.572 0.000 0.244) 3.581 1.721 ( 14.341 0.000 -9.024) 16.944 1.721 ( 14.341 0.000 9.024) 16.944 1.884 ( -1.016 0.000 -0.008) 1.016 1.884 ( -1.016 0.000 0.008) 1.016 2.137 ( -1.293 0.000 -1.127) 1.715 2.137 ( -1.293 0.000 1.127) 1.715 2.229 ( -8.661 0.000 -2.096) 8.911 2.229 ( -8.661 0.000 2.096) 8.911 2.565 ( -1.942 0.000 -3.606) 4.096 2.565 ( -1.942 0.000 3.606) 4.096 12.389 ( 0.304 0.000 -0.464) 0.555 12.389 ( 0.304 0.000 0.464) 0.555 12.632 ( 4.049 0.000 -0.003) 4.049 12.632 ( 4.049 0.000 0.003) 4.049 13.180 ( 0.952 0.000 -3.537) 3.663 13.180 ( 0.952 0.000 3.537) 3.663 23.031 ( 0.653 0.000 -0.005) 0.653 23.031 ( 0.653 0.000 0.005) 0.653 24.229 ( 0.008 0.000 -0.001) 0.008 24.229 ( 0.008 0.000 0.001) 0.008 24.447 ( -0.235 0.000 -0.141) 0.274 24.447 ( -0.235 0.000 0.141) 0.274 24.963 ( 0.193 0.000 -0.086) 0.211 24.963 ( 0.193 0.000 0.086) 0.211 25.051 ( 0.176 0.000 -0.031) 0.179 25.051 ( 0.176 0.000 0.031) 0.179 50.234 ( -4.506 0.000 -0.278) 4.514 50.234 ( -4.506 0.000 0.278) 4.514 51.507 ( -3.112 0.000 -1.342) 3.389 51.507 ( -3.112 0.000 1.342) 3.389 61.674 ( 0.429 0.000 -0.154) 0.455 61.674 ( 0.429 0.000 0.154) 0.455 61.810 ( 0.406 0.000 -0.413) 0.579 61.810 ( 0.406 0.000 0.413) 0.579 ======================= Grid point 251 (50/60) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 0.000 0.000 0.000) 0.000 0.693 ( 0.000 0.000 0.000) 0.000 0.819 ( 0.000 0.000 0.000) 0.000 0.819 ( 0.000 0.000 0.000) 0.000 1.211 ( 0.000 0.000 0.000) 0.000 1.211 ( 0.000 0.000 0.000) 0.000 1.605 ( 0.000 0.000 0.000) 0.000 1.605 ( 0.000 0.000 0.000) 0.000 1.855 ( 0.000 0.000 0.000) 0.000 1.855 ( 0.000 0.000 0.000) 0.000 2.009 ( 0.000 0.000 -0.000) 0.000 2.009 ( 0.000 0.000 0.000) 0.000 2.013 ( -0.000 0.000 -0.000) 0.000 2.013 ( -0.000 0.000 0.000) 0.000 2.126 ( 0.000 0.000 0.000) 0.000 2.126 ( 0.000 0.000 0.000) 0.000 2.544 ( 0.000 0.000 0.000) 0.000 2.544 ( 0.000 0.000 0.000) 0.000 12.392 ( 0.000 0.000 0.000) 0.000 12.392 ( 0.000 0.000 0.000) 0.000 12.673 ( 0.000 0.000 0.000) 0.000 12.673 ( 0.000 0.000 0.000) 0.000 13.192 ( 0.000 0.000 0.000) 0.000 13.192 ( 0.000 0.000 0.000) 0.000 23.038 ( 0.000 0.000 0.000) 0.000 23.038 ( 0.000 0.000 0.000) 0.000 24.230 ( 0.000 0.000 0.000) 0.000 24.230 ( 0.000 0.000 0.000) 0.000 24.444 ( 0.000 0.000 0.000) 0.000 24.444 ( 0.000 0.000 0.000) 0.000 24.965 ( 0.000 0.000 0.000) 0.000 24.965 ( 0.000 0.000 0.000) 0.000 25.053 ( 0.000 0.000 0.000) 0.000 25.053 ( 0.000 0.000 0.000) 0.000 50.184 ( 0.000 0.000 0.000) 0.000 50.184 ( 0.000 0.000 0.000) 0.000 51.475 ( 0.000 0.000 0.000) 0.000 51.475 ( 0.000 0.000 0.000) 0.000 61.679 ( 0.000 0.000 0.000) 0.000 61.679 ( 0.000 0.000 0.000) 0.000 61.815 ( 0.000 0.000 0.000) 0.000 61.815 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 263 (51/60) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( 8.510 8.510 0.000) 12.035 0.584 ( 8.300 8.300 0.000) 11.738 0.664 ( 2.436 2.436 -0.000) 3.446 0.734 ( 5.544 5.544 -0.000) 7.840 1.165 ( -0.755 -0.755 0.000) 1.068 1.213 ( 4.067 4.067 0.000) 5.751 1.262 ( 5.461 5.461 -0.000) 7.722 1.311 ( -0.254 -0.254 0.000) 0.360 1.421 ( 3.241 3.241 -0.000) 4.584 1.422 ( 8.204 8.204 -0.000) 11.602 1.811 ( -1.671 -1.671 0.000) 2.363 1.913 ( 2.452 2.452 0.000) 3.467 2.168 ( -1.737 -1.737 -0.000) 2.457 2.216 ( 0.087 0.087 -0.000) 0.124 2.421 ( -4.756 -4.756 -0.000) 6.725 2.519 ( -0.971 -0.971 0.000) 1.374 2.551 ( -5.198 -5.198 -0.000) 7.351 2.707 ( 0.714 0.714 0.000) 1.010 12.395 ( 0.751 0.751 0.000) 1.063 12.395 ( 0.782 0.782 0.000) 1.106 12.397 ( 4.231 4.231 -0.000) 5.983 12.433 ( 5.820 5.820 -0.000) 8.231 13.155 ( -1.152 -1.152 -0.000) 1.629 13.167 ( -0.426 -0.426 0.000) 0.603 23.002 ( 0.544 0.544 -0.000) 0.769 23.005 ( 0.649 0.649 -0.000) 0.918 24.226 ( -0.060 -0.060 0.000) 0.085 24.232 ( 0.139 0.139 0.000) 0.197 24.457 ( -0.296 -0.296 0.000) 0.419 24.459 ( -0.217 -0.217 -0.000) 0.307 24.953 ( 0.211 0.211 -0.000) 0.299 24.956 ( 0.280 0.280 -0.000) 0.396 25.037 ( 0.084 0.084 0.000) 0.119 25.048 ( 0.453 0.453 0.000) 0.641 50.339 ( -4.267 -4.267 0.000) 6.035 50.496 ( 1.985 1.985 0.000) 2.807 51.499 ( -11.660 -11.660 -0.000) 16.489 51.800 ( -1.096 -1.096 0.000) 1.550 61.660 ( -0.493 -0.493 0.000) 0.697 61.683 ( -0.012 -0.012 0.000) 0.017 61.796 ( -0.364 -0.364 0.000) 0.515 61.812 ( 0.132 0.132 -0.000) 0.186 ======================= Grid point 265 (52/60) ======================= q-point: ( 0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( 3.867 7.739 0.000) 8.652 0.724 ( 5.571 7.126 0.000) 9.046 0.770 ( 6.299 2.383 0.000) 6.735 0.828 ( 2.333 6.953 -0.000) 7.334 1.169 ( 0.777 -0.777 0.000) 1.099 1.268 ( -1.710 3.080 0.000) 3.523 1.382 ( 10.948 1.828 0.000) 11.100 1.454 ( 11.136 1.424 -0.000) 11.227 1.510 ( 5.946 0.866 -0.000) 6.009 1.575 ( 5.025 7.547 0.000) 9.067 1.804 ( 1.350 -4.095 0.000) 4.312 1.945 ( 0.104 2.267 0.000) 2.269 2.129 ( -1.826 -2.507 -0.000) 3.102 2.194 ( -2.247 -0.067 0.000) 2.248 2.311 ( -5.533 -3.773 -0.000) 6.697 2.406 ( -6.664 -1.009 -0.000) 6.740 2.516 ( -0.938 -3.703 -0.000) 3.820 2.690 ( -2.291 2.077 0.000) 3.092 12.402 ( 0.414 1.902 0.000) 1.946 12.407 ( 0.471 1.695 -0.000) 1.760 12.522 ( 6.601 2.254 0.000) 6.975 12.580 ( 7.193 5.416 0.000) 9.004 13.132 ( -0.729 -2.653 -0.000) 2.751 13.160 ( -0.031 -0.942 0.000) 0.943 23.017 ( 0.860 0.441 -0.000) 0.966 23.021 ( 0.857 0.589 -0.000) 1.040 24.226 ( 0.046 -0.079 -0.000) 0.091 24.234 ( 0.035 0.197 0.000) 0.200 24.451 ( -0.306 -0.172 0.000) 0.351 24.453 ( -0.313 -0.063 -0.000) 0.319 24.959 ( 0.335 0.229 -0.000) 0.406 24.962 ( 0.313 0.318 0.000) 0.446 25.042 ( 0.338 0.024 0.000) 0.339 25.056 ( 0.279 0.520 0.000) 0.590 50.253 ( -3.838 -3.285 0.000) 5.052 50.474 ( -4.537 7.039 0.000) 8.374 51.316 ( -4.781 -16.035 -0.000) 16.733 51.703 ( -7.311 -0.476 0.000) 7.326 61.662 ( 0.584 0.148 0.000) 0.603 61.680 ( -0.145 0.467 0.000) 0.489 61.796 ( 0.355 -0.143 0.000) 0.383 61.814 ( 0.087 0.419 -0.000) 0.428 ======================= Grid point 267 (53/60) ======================= q-point: ( 0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( 3.159 6.790 0.000) 7.489 0.822 ( 3.742 7.473 -0.000) 8.358 0.836 ( -0.992 6.781 0.000) 6.854 0.863 ( 2.469 5.198 -0.000) 5.755 1.192 ( 1.376 -0.094 0.000) 1.380 1.240 ( -1.005 2.033 -0.000) 2.268 1.535 ( 3.965 -0.736 0.000) 4.032 1.597 ( 0.713 0.288 0.000) 0.769 1.728 ( 13.350 -0.714 0.000) 13.369 1.731 ( 12.138 1.898 -0.000) 12.286 1.839 ( 0.969 -2.651 0.000) 2.823 1.910 ( -2.503 1.236 0.000) 2.791 2.092 ( -2.616 -3.314 -0.000) 4.222 2.141 ( -2.252 -0.439 0.000) 2.294 2.204 ( -4.377 0.058 -0.000) 4.378 2.258 ( -7.949 0.871 -0.000) 7.996 2.511 ( 0.766 -1.854 -0.000) 2.006 2.623 ( -3.751 2.025 0.000) 4.262 12.410 ( 0.355 1.886 0.000) 1.920 12.414 ( 0.223 1.877 0.000) 1.890 12.643 ( 4.601 2.088 0.000) 5.052 12.692 ( 3.056 4.803 0.000) 5.693 13.136 ( 1.117 -3.537 -0.000) 3.710 13.166 ( 0.336 -1.699 0.000) 1.732 23.034 ( 0.672 0.383 0.000) 0.773 23.037 ( 0.566 0.486 -0.000) 0.747 24.228 ( 0.120 -0.011 -0.000) 0.121 24.233 ( -0.079 0.181 0.000) 0.197 24.446 ( -0.155 -0.047 0.000) 0.162 24.448 ( -0.234 0.028 -0.000) 0.236 24.966 ( 0.247 0.288 -0.000) 0.379 24.967 ( 0.178 0.344 0.000) 0.387 25.049 ( 0.375 0.133 0.000) 0.398 25.059 ( 0.003 0.466 0.000) 0.467 50.196 ( -1.268 -0.355 0.000) 1.316 50.336 ( -7.351 6.456 -0.000) 9.783 51.301 ( 2.497 -13.110 -0.000) 13.346 51.537 ( -7.954 -3.133 0.000) 8.549 61.677 ( 0.655 0.418 -0.000) 0.777 61.681 ( 0.182 0.415 0.000) 0.454 61.807 ( 0.586 -0.048 0.000) 0.587 61.816 ( 0.108 0.256 -0.000) 0.278 ======================= Grid point 269 (54/60) ======================= q-point: (-0.50 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( -2.407 7.510 0.000) 7.886 0.799 ( 2.407 7.510 0.000) 7.886 0.875 ( -1.148 6.239 0.000) 6.344 0.875 ( 1.148 6.239 0.000) 6.344 1.220 ( -1.153 0.894 0.000) 1.459 1.220 ( 1.153 0.894 0.000) 1.459 1.589 ( -1.364 -1.409 0.000) 1.961 1.589 ( 1.364 -1.409 0.000) 1.961 1.842 ( -0.553 -2.422 0.000) 2.484 1.842 ( 0.553 -2.422 0.000) 2.484 1.966 ( -8.880 -2.784 0.000) 9.306 1.966 ( 8.880 -2.784 -0.000) 9.306 2.022 ( -10.534 1.354 -0.000) 10.621 2.022 ( 10.534 1.354 0.000) 10.621 2.158 ( -0.012 2.438 0.000) 2.438 2.158 ( 0.012 2.438 -0.000) 2.438 2.551 ( -2.954 0.375 0.000) 2.978 2.551 ( 2.954 0.375 0.000) 2.978 12.415 ( -0.112 1.906 0.000) 1.910 12.415 ( 0.112 1.906 0.000) 1.910 12.706 ( -1.405 3.080 0.000) 3.386 12.706 ( 1.405 3.080 0.000) 3.386 13.162 ( -0.902 -2.736 0.000) 2.881 13.162 ( 0.902 -2.736 0.000) 2.881 23.042 ( -0.074 0.401 -0.000) 0.408 23.042 ( 0.074 0.401 0.000) 0.408 24.231 ( -0.136 0.098 0.000) 0.168 24.231 ( 0.136 0.098 0.000) 0.168 24.445 ( -0.053 0.029 0.000) 0.061 24.445 ( 0.053 0.029 0.000) 0.061 24.969 ( -0.039 0.337 0.000) 0.339 24.969 ( 0.039 0.337 0.000) 0.339 25.056 ( -0.238 0.315 0.000) 0.394 25.056 ( 0.238 0.315 0.000) 0.394 50.217 ( -3.552 3.225 0.000) 4.797 50.217 ( 3.552 3.225 0.000) 4.797 51.392 ( -5.923 -7.713 0.000) 9.725 51.392 ( 5.923 -7.713 0.000) 9.725 61.684 ( -0.009 0.373 0.000) 0.374 61.684 ( 0.009 0.373 0.000) 0.374 61.816 ( -0.196 0.030 0.000) 0.198 61.816 ( 0.196 0.030 0.000) 0.198 ======================= Grid point 283 (55/60) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( 4.279 4.279 0.000) 6.051 0.833 ( 4.413 4.413 -0.000) 6.241 0.876 ( 6.905 6.905 0.000) 9.765 0.993 ( 6.197 6.197 -0.000) 8.764 1.172 ( 0.946 0.946 0.000) 1.337 1.311 ( 0.418 0.418 0.000) 0.591 1.488 ( 7.699 7.699 0.000) 10.888 1.527 ( 6.269 6.269 -0.000) 8.866 1.531 ( 1.816 1.816 0.000) 2.568 1.716 ( -2.739 -2.739 0.000) 3.874 1.735 ( 5.150 5.150 0.000) 7.282 1.960 ( -1.170 -1.170 0.000) 1.655 2.074 ( -2.517 -2.517 -0.000) 3.559 2.167 ( -2.096 -2.096 -0.000) 2.964 2.249 ( -1.815 -1.815 -0.000) 2.567 2.354 ( -3.007 -3.007 -0.000) 4.253 2.475 ( -0.944 -0.944 0.000) 1.335 2.696 ( -1.422 -1.422 0.000) 2.011 12.434 ( 1.067 1.067 0.000) 1.510 12.436 ( 1.063 1.063 0.000) 1.504 12.606 ( 5.213 5.213 -0.000) 7.372 12.722 ( 7.325 7.325 0.000) 10.360 13.067 ( -3.055 -3.055 -0.000) 4.321 13.139 ( -0.904 -0.904 0.000) 1.278 23.030 ( 0.746 0.746 0.000) 1.055 23.036 ( 0.744 0.744 -0.000) 1.052 24.226 ( 0.081 0.081 -0.000) 0.114 24.236 ( 0.069 0.069 0.000) 0.097 24.447 ( -0.149 -0.149 0.000) 0.210 24.451 ( -0.154 -0.154 -0.000) 0.218 24.966 ( 0.389 0.389 0.000) 0.551 24.970 ( 0.370 0.370 0.000) 0.524 25.046 ( 0.376 0.376 0.000) 0.532 25.065 ( 0.321 0.321 0.000) 0.453 50.208 ( -1.026 -1.026 0.000) 1.451 50.597 ( 2.621 2.621 0.000) 3.707 51.014 ( -10.210 -10.210 -0.000) 14.439 51.602 ( -8.334 -8.334 0.000) 11.786 61.673 ( 0.784 0.784 0.000) 1.109 61.685 ( 0.088 0.088 0.000) 0.124 61.799 ( 0.378 0.378 0.000) 0.535 61.819 ( 0.124 0.124 -0.000) 0.176 ======================= Grid point 285 (56/60) ======================= q-point: ( 0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( 3.671 6.652 0.000) 7.598 0.913 ( 2.953 5.084 -0.000) 5.880 0.993 ( 4.113 5.819 -0.000) 7.125 1.058 ( 0.644 8.631 -0.000) 8.655 1.207 ( 2.394 1.933 0.000) 3.077 1.297 ( -1.314 3.260 0.000) 3.515 1.540 ( 0.764 1.103 0.000) 1.342 1.596 ( -2.102 0.147 0.000) 2.107 1.680 ( 6.298 -3.954 -0.000) 7.436 1.726 ( 4.601 -4.283 0.000) 6.286 1.807 ( 2.611 0.651 -0.000) 2.691 1.939 ( 1.866 1.835 0.000) 2.617 2.024 ( -2.758 -2.532 -0.000) 3.744 2.146 ( 0.192 1.693 -0.000) 1.703 2.229 ( -0.581 1.978 -0.000) 2.062 2.275 ( -5.021 0.883 -0.000) 5.098 2.480 ( 1.794 -1.498 0.000) 2.337 2.637 ( -4.018 -0.851 0.000) 4.108 12.450 ( 0.498 1.625 0.000) 1.700 12.451 ( 0.469 1.521 0.000) 1.592 12.710 ( 4.494 3.967 0.000) 5.995 12.823 ( 1.111 7.347 0.000) 7.431 13.043 ( 1.531 -5.099 -0.000) 5.324 13.125 ( -0.634 -1.807 0.000) 1.915 23.045 ( 0.613 0.632 0.000) 0.880 23.049 ( 0.465 0.631 -0.000) 0.784 24.229 ( 0.186 0.114 -0.000) 0.218 24.236 ( -0.090 0.108 0.000) 0.141 24.445 ( -0.046 -0.014 0.000) 0.048 24.448 ( -0.155 -0.015 -0.000) 0.155 24.974 ( 0.305 0.448 0.000) 0.542 24.976 ( 0.216 0.441 0.000) 0.491 25.055 ( 0.479 0.420 0.000) 0.637 25.068 ( -0.019 0.396 0.000) 0.396 50.219 ( 2.371 2.616 0.000) 3.530 50.497 ( -9.670 8.889 0.000) 13.134 51.001 ( 6.610 -15.118 0.000) 16.500 51.397 ( -10.694 -9.686 0.000) 14.429 61.687 ( 0.136 0.159 -0.000) 0.209 61.687 ( 0.458 0.454 0.000) 0.645 61.809 ( 0.492 0.181 0.000) 0.524 61.820 ( -0.066 0.090 -0.000) 0.111 ======================= Grid point 287 (57/60) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( -1.059 6.747 0.000) 6.829 0.936 ( 1.059 6.747 0.000) 6.829 1.047 ( -1.360 7.125 0.000) 7.253 1.047 ( 1.360 7.125 0.000) 7.253 1.260 ( -2.336 3.494 0.000) 4.203 1.260 ( 2.336 3.494 0.000) 4.203 1.555 ( -1.060 -1.763 0.000) 2.057 1.555 ( 1.060 -1.763 0.000) 2.057 1.735 ( -1.257 -7.356 0.000) 7.463 1.735 ( 1.257 -7.356 0.000) 7.463 1.923 ( -5.851 -0.863 0.000) 5.914 1.923 ( 5.851 -0.863 -0.000) 5.914 2.082 ( -7.595 3.797 -0.000) 8.491 2.082 ( 7.595 3.797 -0.000) 8.491 2.215 ( -0.442 2.966 -0.000) 2.999 2.215 ( 0.442 2.966 -0.000) 2.999 2.546 ( -4.262 -1.075 0.000) 4.396 2.546 ( 4.262 -1.075 0.000) 4.396 12.455 ( -0.061 1.712 0.000) 1.713 12.455 ( 0.061 1.712 0.000) 1.713 12.789 ( -3.171 4.324 0.000) 5.362 12.789 ( 3.171 4.324 0.000) 5.362 13.097 ( -2.368 -2.904 0.000) 3.748 13.097 ( 2.368 -2.904 0.000) 3.748 23.053 ( -0.104 0.584 -0.000) 0.594 23.053 ( 0.104 0.584 0.000) 0.594 24.233 ( -0.190 0.127 0.000) 0.228 24.233 ( 0.190 0.127 -0.000) 0.228 24.445 ( -0.075 0.038 0.000) 0.084 24.445 ( 0.075 0.038 0.000) 0.084 24.978 ( -0.053 0.474 0.000) 0.477 24.978 ( 0.053 0.474 0.000) 0.477 25.064 ( -0.326 0.436 0.000) 0.545 25.064 ( 0.326 0.436 0.000) 0.545 50.315 ( -6.965 6.098 0.000) 9.257 50.315 ( 6.965 6.098 0.000) 9.257 51.181 ( -9.947 -11.967 0.000) 15.562 51.181 ( 9.947 -11.967 0.000) 15.562 61.690 ( -0.097 0.180 0.000) 0.204 61.690 ( 0.097 0.180 0.000) 0.204 61.817 ( -0.255 0.046 0.000) 0.259 61.817 ( 0.255 0.046 0.000) 0.259 ======================= Grid point 303 (58/60) ======================= q-point: ( 0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( 5.967 5.967 0.000) 8.439 1.026 ( 5.261 5.261 -0.000) 7.440 1.080 ( 2.937 2.937 0.000) 4.153 1.139 ( 0.475 0.475 -0.000) 0.672 1.284 ( 4.339 4.339 0.000) 6.136 1.345 ( 0.990 0.990 0.000) 1.399 1.564 ( -0.084 -0.084 0.000) 0.119 1.573 ( -4.761 -4.761 0.000) 6.733 1.595 ( -4.700 -4.700 -0.000) 6.646 1.604 ( -2.358 -2.358 0.000) 3.335 1.851 ( 3.633 3.633 -0.000) 5.137 1.985 ( -1.589 -1.589 -0.000) 2.247 2.020 ( 6.088 6.088 0.000) 8.609 2.201 ( 2.413 2.413 0.000) 3.413 2.267 ( 1.283 1.283 -0.000) 1.815 2.283 ( -0.774 -0.774 -0.000) 1.094 2.454 ( -0.058 -0.058 0.000) 0.082 2.589 ( -3.655 -3.655 0.000) 5.169 12.474 ( 0.758 0.758 0.000) 1.072 12.475 ( 0.730 0.730 0.000) 1.032 12.786 ( 3.159 3.159 0.000) 4.467 12.927 ( -3.190 -3.190 0.000) 4.511 12.981 ( 4.657 4.657 0.000) 6.587 13.100 ( -0.851 -0.851 0.000) 1.204 23.058 ( 0.511 0.511 0.000) 0.722 23.060 ( 0.407 0.407 -0.000) 0.575 24.232 ( 0.169 0.169 -0.000) 0.238 24.237 ( -0.023 -0.023 0.000) 0.032 24.445 ( 0.026 0.026 0.000) 0.037 24.447 ( -0.049 -0.049 -0.000) 0.070 24.982 ( 0.339 0.339 0.000) 0.480 24.984 ( 0.283 0.283 0.000) 0.400 25.065 ( 0.448 0.448 0.000) 0.633 25.073 ( 0.114 0.114 0.000) 0.162 50.306 ( 5.881 5.881 0.000) 8.317 50.691 ( 1.727 1.727 0.000) 2.442 50.709 ( -4.526 -4.526 0.000) 6.401 51.168 ( -11.853 -11.853 0.000) 16.762 61.689 ( 0.057 0.057 -0.000) 0.080 61.693 ( 0.053 0.053 0.000) 0.075 61.813 ( 0.228 0.228 0.000) 0.323 61.820 ( -0.073 -0.073 -0.000) 0.103 ======================= Grid point 305 (59/60) ======================= q-point: (-0.50 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( -0.228 8.005 0.000) 8.008 1.091 ( 0.228 8.005 0.000) 8.008 1.125 ( -1.429 1.461 0.000) 2.043 1.125 ( 1.429 1.461 0.000) 2.043 1.347 ( -1.109 3.510 0.000) 3.681 1.347 ( 1.109 3.510 0.000) 3.681 1.498 ( -0.889 -5.279 0.000) 5.354 1.498 ( 0.889 -5.279 0.000) 5.354 1.586 ( -0.994 -4.824 0.000) 4.925 1.586 ( 0.994 -4.824 0.000) 4.925 1.932 ( -3.499 1.315 0.000) 3.737 1.932 ( 3.499 1.315 -0.000) 3.737 2.164 ( -6.239 3.987 -0.000) 7.404 2.164 ( 6.239 3.987 0.000) 7.404 2.274 ( -0.502 2.409 0.000) 2.461 2.274 ( 0.502 2.409 -0.000) 2.461 2.502 ( -4.075 -2.993 0.000) 5.056 2.502 ( 4.075 -2.993 0.000) 5.056 12.482 ( -0.018 0.839 0.000) 0.839 12.482 ( 0.018 0.839 0.000) 0.839 12.849 ( -3.298 1.024 0.000) 3.453 12.849 ( 3.298 1.024 0.000) 3.453 13.069 ( -2.710 0.312 0.000) 2.728 13.069 ( 2.710 0.312 0.000) 2.728 23.064 ( -0.073 0.426 0.000) 0.432 23.064 ( 0.073 0.426 0.000) 0.432 24.235 ( -0.133 0.082 0.000) 0.156 24.235 ( 0.133 0.082 0.000) 0.156 24.446 ( -0.053 0.024 0.000) 0.058 24.446 ( 0.053 0.024 0.000) 0.058 24.986 ( -0.036 0.332 0.000) 0.334 24.986 ( 0.036 0.332 0.000) 0.334 25.072 ( -0.224 0.304 0.000) 0.378 25.072 ( 0.224 0.304 0.000) 0.378 50.465 ( -9.590 8.371 0.000) 12.730 50.465 ( 9.590 8.371 0.000) 12.730 50.925 ( -11.461 -12.218 0.000) 16.752 50.925 ( 11.461 -12.218 0.000) 16.752 61.691 ( -0.149 -0.074 0.000) 0.166 61.691 ( 0.149 -0.074 0.000) 0.166 61.817 ( -0.156 0.016 0.000) 0.157 61.817 ( 0.156 0.016 0.000) 0.157 ======================= Grid point 331 (60/60) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( 0.000 0.000 -0.000) 0.000 1.137 ( 0.000 0.000 0.000) 0.000 1.219 ( -0.000 -0.000 -0.000) 0.000 1.219 ( -0.000 -0.000 0.000) 0.000 1.368 ( 0.000 0.000 0.000) 0.000 1.368 ( 0.000 0.000 0.000) 0.000 1.397 ( 0.000 0.000 0.000) 0.000 1.397 ( 0.000 0.000 0.000) 0.000 1.550 ( 0.000 0.000 0.000) 0.000 1.550 ( 0.000 0.000 0.000) 0.000 1.951 ( 0.000 0.000 0.000) 0.000 1.951 ( 0.000 0.000 0.000) 0.000 2.218 ( 0.000 0.000 0.000) 0.000 2.218 ( 0.000 0.000 0.000) 0.000 2.302 ( 0.000 0.000 -0.000) 0.000 2.302 ( 0.000 0.000 0.000) 0.000 2.457 ( 0.000 0.000 0.000) 0.000 2.457 ( 0.000 0.000 0.000) 0.000 12.491 ( 0.000 0.000 0.000) 0.000 12.491 ( 0.000 0.000 0.000) 0.000 12.852 ( -0.000 -0.000 -0.000) 0.000 12.852 ( 0.000 0.000 0.000) 0.000 13.080 ( 0.000 0.000 0.000) 0.000 13.080 ( 0.000 0.000 0.000) 0.000 23.069 ( 0.000 0.000 0.000) 0.000 23.069 ( 0.000 0.000 0.000) 0.000 24.236 ( 0.000 0.000 0.000) 0.000 24.236 ( 0.000 0.000 0.000) 0.000 24.446 ( -0.000 -0.000 -0.000) 0.000 24.446 ( 0.000 0.000 0.000) 0.000 24.990 ( 0.000 0.000 0.000) 0.000 24.990 ( 0.000 0.000 0.000) 0.000 25.076 ( 0.000 0.000 0.000) 0.000 25.076 ( 0.000 0.000 0.000) 0.000 50.621 ( -0.000 -0.000 0.000) 0.000 50.621 ( 0.000 0.000 0.000) 0.000 50.728 ( 0.000 0.000 0.000) 0.000 50.728 ( 0.000 0.000 0.000) 0.000 61.690 ( 0.000 0.000 0.000) 0.000 61.690 ( 0.000 0.000 0.000) 0.000 61.817 ( 0.000 0.000 0.000) 0.000 61.817 ( 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 3/16128 10.0 21.470 21.470 9.320 0.000 0.000 0.000 3/16128 20.0 9.981 9.981 5.145 -0.000 0.000 0.000 3/16128 30.0 6.384 6.384 3.497 -0.000 0.000 0.000 3/16128 40.0 4.717 4.717 2.654 -0.000 0.000 0.000 3/16128 50.0 3.751 3.751 2.141 -0.000 0.000 0.000 3/16128 60.0 3.117 3.117 1.794 -0.000 0.000 0.000 3/16128 70.0 2.666 2.666 1.543 -0.000 0.000 0.000 3/16128 80.0 2.327 2.327 1.353 -0.000 0.000 0.000 3/16128 90.0 2.063 2.063 1.203 -0.000 0.000 0.000 3/16128 100.0 1.851 1.851 1.082 -0.000 0.000 0.000 3/16128 110.0 1.676 1.676 0.982 -0.000 0.000 0.000 3/16128 120.0 1.531 1.531 0.898 -0.000 0.000 0.000 3/16128 130.0 1.408 1.408 0.827 -0.000 0.000 0.000 3/16128 140.0 1.302 1.302 0.766 -0.000 0.000 0.000 3/16128 150.0 1.211 1.211 0.713 -0.000 0.000 0.000 3/16128 160.0 1.131 1.131 0.667 -0.000 -0.000 0.000 3/16128 170.0 1.061 1.061 0.626 -0.000 -0.000 0.000 3/16128 180.0 0.999 0.999 0.590 -0.000 -0.000 0.000 3/16128 190.0 0.944 0.944 0.558 -0.000 -0.000 0.000 3/16128 200.0 0.894 0.894 0.529 -0.000 -0.000 0.000 3/16128 210.0 0.850 0.850 0.503 -0.000 -0.000 0.000 3/16128 220.0 0.810 0.810 0.479 -0.000 -0.000 0.000 3/16128 230.0 0.773 0.773 0.458 -0.000 -0.000 0.000 3/16128 240.0 0.739 0.739 0.438 -0.000 -0.000 0.000 3/16128 250.0 0.709 0.709 0.420 -0.000 -0.000 0.000 3/16128 260.0 0.680 0.680 0.404 -0.000 -0.000 0.000 3/16128 270.0 0.654 0.654 0.389 -0.000 -0.000 0.000 3/16128 280.0 0.630 0.630 0.375 -0.000 -0.000 0.000 3/16128 290.0 0.608 0.608 0.362 -0.000 -0.000 0.000 3/16128 300.0 0.587 0.587 0.350 -0.000 -0.000 0.000 3/16128 310.0 0.568 0.568 0.338 -0.000 -0.000 0.000 3/16128 320.0 0.550 0.550 0.328 -0.000 -0.000 0.000 3/16128 330.0 0.533 0.533 0.318 -0.000 -0.000 0.000 3/16128 340.0 0.518 0.518 0.309 -0.000 -0.000 0.000 3/16128 350.0 0.503 0.503 0.301 -0.000 -0.000 0.000 3/16128 360.0 0.489 0.489 0.293 -0.000 -0.000 0.000 3/16128 370.0 0.476 0.476 0.286 -0.000 -0.000 0.000 3/16128 380.0 0.464 0.464 0.279 -0.000 -0.000 0.000 3/16128 390.0 0.452 0.452 0.272 -0.000 -0.000 0.000 3/16128 400.0 0.441 0.441 0.266 -0.000 -0.000 0.000 3/16128 410.0 0.431 0.431 0.260 -0.000 -0.000 0.000 3/16128 420.0 0.421 0.421 0.255 -0.000 -0.000 0.000 3/16128 430.0 0.412 0.412 0.250 -0.000 0.000 0.000 3/16128 440.0 0.403 0.403 0.245 -0.000 0.000 0.000 3/16128 450.0 0.395 0.395 0.240 -0.000 0.000 0.000 3/16128 460.0 0.387 0.387 0.236 -0.000 0.000 0.000 3/16128 470.0 0.379 0.379 0.232 -0.000 0.000 0.000 3/16128 480.0 0.372 0.372 0.228 -0.000 0.000 0.000 3/16128 490.0 0.365 0.365 0.225 -0.000 0.000 0.000 3/16128 500.0 0.358 0.358 0.221 -0.000 0.000 0.000 3/16128 510.0 0.352 0.352 0.218 -0.000 0.000 0.000 3/16128 520.0 0.346 0.346 0.215 -0.000 0.000 0.000 3/16128 530.0 0.340 0.340 0.212 -0.000 0.000 0.000 3/16128 540.0 0.335 0.335 0.209 -0.000 0.000 0.000 3/16128 550.0 0.329 0.329 0.206 -0.000 0.000 0.000 3/16128 560.0 0.324 0.324 0.203 -0.000 0.000 0.000 3/16128 570.0 0.319 0.319 0.201 -0.000 0.000 0.000 3/16128 580.0 0.315 0.315 0.199 -0.000 0.000 0.000 3/16128 590.0 0.310 0.310 0.196 -0.000 0.000 0.000 3/16128 600.0 0.306 0.306 0.194 -0.000 0.000 0.000 3/16128 610.0 0.301 0.301 0.192 -0.000 0.000 0.000 3/16128 620.0 0.297 0.297 0.190 -0.000 0.000 0.000 3/16128 630.0 0.293 0.293 0.188 -0.000 0.000 0.000 3/16128 640.0 0.290 0.290 0.186 -0.000 0.000 0.000 3/16128 650.0 0.286 0.286 0.184 -0.000 0.000 0.000 3/16128 660.0 0.282 0.282 0.182 -0.000 0.000 0.000 3/16128 670.0 0.279 0.279 0.181 -0.000 0.000 0.000 3/16128 680.0 0.275 0.275 0.179 -0.000 0.000 0.000 3/16128 690.0 0.272 0.272 0.178 -0.000 0.000 0.000 3/16128 700.0 0.269 0.269 0.176 -0.000 0.000 0.000 3/16128 710.0 0.266 0.266 0.175 -0.000 0.000 0.000 3/16128 720.0 0.263 0.263 0.173 -0.000 0.000 0.000 3/16128 730.0 0.260 0.260 0.172 -0.000 0.000 0.000 3/16128 740.0 0.257 0.257 0.170 -0.000 0.000 0.000 3/16128 750.0 0.255 0.255 0.169 -0.000 0.000 0.000 3/16128 760.0 0.252 0.252 0.168 -0.000 0.000 0.000 3/16128 770.0 0.249 0.249 0.166 -0.000 0.000 0.000 3/16128 780.0 0.247 0.247 0.165 -0.000 0.000 0.000 3/16128 790.0 0.244 0.244 0.164 -0.000 0.000 0.000 3/16128 800.0 0.242 0.242 0.163 -0.000 0.000 0.000 3/16128 810.0 0.240 0.240 0.162 -0.000 0.000 0.000 3/16128 820.0 0.237 0.237 0.160 -0.000 0.000 0.000 3/16128 830.0 0.235 0.235 0.159 -0.000 0.000 0.000 3/16128 840.0 0.233 0.233 0.158 -0.000 0.000 0.000 3/16128 850.0 0.231 0.231 0.157 -0.000 0.000 0.000 3/16128 860.0 0.229 0.229 0.156 -0.000 0.000 0.000 3/16128 870.0 0.227 0.227 0.155 -0.000 0.000 0.000 3/16128 880.0 0.225 0.225 0.154 -0.000 0.000 0.000 3/16128 890.0 0.223 0.223 0.153 -0.000 0.000 0.000 3/16128 900.0 0.221 0.221 0.152 -0.000 0.000 0.000 3/16128 910.0 0.219 0.219 0.151 -0.000 0.000 0.000 3/16128 920.0 0.217 0.217 0.150 -0.000 0.000 0.000 3/16128 930.0 0.215 0.215 0.150 -0.000 0.000 0.000 3/16128 940.0 0.214 0.214 0.149 -0.000 0.000 0.000 3/16128 950.0 0.212 0.212 0.148 -0.000 0.000 0.000 3/16128 960.0 0.210 0.210 0.147 -0.000 0.000 0.000 3/16128 970.0 0.208 0.208 0.146 -0.000 0.000 0.000 3/16128 980.0 0.207 0.207 0.145 -0.000 0.000 0.000 3/16128 990.0 0.205 0.205 0.144 -0.000 0.000 0.000 3/16128 1000.0 0.204 0.204 0.144 -0.000 0.000 0.000 3/16128 Thermal conductivity related properties were written into "kappa-m886.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:07:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|