----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:46:19]------------------------- 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: [1 1 3] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/m (87) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -6.431989095000000 6.431989095000000 3.013661959999999 b 6.431989095000000 -6.431989095000000 3.013661959999999 c 6.431989095000000 6.431989095000000 -3.013661959999999 Atomic positions (fractional): *1 K 0.21624951982014 0.08821660845175 0.30446612827188 39.098 *2 K 0.40745431110569 0.27585687406339 0.68331118516908 39.098 3 K 0.08821660845175 0.78375048017986 0.87196708863161 39.098 4 K 0.72414312593661 0.40745431110569 0.13159743704229 39.098 *5 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 6 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 7 K 0.27585687406339 0.59254568889431 0.86840256295771 39.098 8 K 0.91178339154825 0.21624951982014 0.12803291136839 39.098 9 K 0.59254568889431 0.72414312593661 0.31668881483092 39.098 10 K 0.78375048017986 0.91178339154825 0.69553387172811 39.098 *11 Se 0.84592970854959 0.65652994849170 0.50245965704130 78.960 12 Se 0.34347005150829 0.84592970854959 0.18939976005789 78.960 13 Se 0.65652994849170 0.15407029145041 0.81060023994211 78.960 14 Se 0.15407029145041 0.34347005150830 0.49754034295870 78.960 *15 Se 0.70239021505531 0.70239021505531 0.00000000000000 78.960 16 Se 0.29760978494469 0.29760978494469 0.00000000000000 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.863978190000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.863978190000001 0.000000000000000 c 0.000000000000000 0.000000000000000 6.027323919999999 Atomic positions (fractional): *1 K 0.58821660845175 0.71624951982014 0.50000000000000 39.098 > 1 *2 K 0.77585687406339 0.90745431110569 0.50000000000000 39.098 > 2 3 K 0.78375048017986 0.08821660845175 0.00000000000000 39.098 > 3 4 K 0.40745431110569 0.72414312593661 0.00000000000000 39.098 > 4 *5 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 5 6 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 6 7 K 0.59254568889431 0.27585687406339 0.00000000000000 39.098 > 7 8 K 0.21624951982014 0.91178339154825 0.00000000000000 39.098 > 8 9 K 0.22414312593661 0.09254568889431 0.50000000000000 39.098 > 9 10 K 0.41178339154825 0.28375048017986 0.50000000000000 39.098 > 10 11 K 0.08821660845175 0.21624951982014 0.00000000000000 39.098 > 1 12 K 0.27585687406339 0.40745431110569 0.00000000000000 39.098 > 2 13 K 0.28375048017986 0.58821660845175 0.50000000000000 39.098 > 3 14 K 0.90745431110569 0.22414312593661 0.50000000000000 39.098 > 4 15 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 5 16 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 6 17 K 0.09254568889431 0.77585687406339 0.50000000000000 39.098 > 7 18 K 0.71624951982014 0.41178339154825 0.50000000000000 39.098 > 8 19 K 0.72414312593661 0.59254568889431 0.00000000000000 39.098 > 9 20 K 0.91178339154825 0.78375048017986 0.00000000000000 39.098 > 10 *21 Se 0.65652994849170 0.84592970854959 0.00000000000000 78.960 > 11 22 Se 0.34592970854959 0.84347005150830 0.50000000000000 78.960 > 12 23 Se 0.65407029145041 0.15652994849171 0.50000000000000 78.960 > 13 24 Se 0.34347005150830 0.15407029145041 0.00000000000000 78.960 > 14 *25 Se 0.00000000000000 0.00000000000000 0.70239021505531 78.960 > 15 26 Se 0.00000000000000 0.00000000000000 0.29760978494469 78.960 > 16 27 Se 0.15652994849171 0.34592970854959 0.50000000000000 78.960 > 11 28 Se 0.84592970854959 0.34347005150830 0.00000000000000 78.960 > 12 29 Se 0.15407029145041 0.65652994849170 0.00000000000000 78.960 > 13 30 Se 0.84347005150830 0.65407029145041 0.50000000000000 78.960 > 14 31 Se 0.50000000000000 0.50000000000000 0.20239021505530 78.960 > 15 32 Se 0.50000000000000 0.50000000000000 0.79760978494469 78.960 > 16 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.863978190000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.863978190000001 0.000000000000000 c 0.000000000000000 0.000000000000000 18.081971759999995 Atomic positions (fractional): *1 K 0.58821660845175 0.71624951982014 0.16666666666667 39.098 > 1 2 K 0.58821660845175 0.71624951982014 0.50000000000000 39.098 > 1 3 K 0.58821660845175 0.71624951982014 0.83333333333333 39.098 > 1 *4 K 0.77585687406339 0.90745431110569 0.16666666666667 39.098 > 2 5 K 0.77585687406339 0.90745431110569 0.50000000000000 39.098 > 2 6 K 0.77585687406339 0.90745431110569 0.83333333333333 39.098 > 2 7 K 0.78375048017986 0.08821660845175 0.00000000000000 39.098 > 3 8 K 0.78375048017986 0.08821660845175 0.33333333333333 39.098 > 3 9 K 0.78375048017986 0.08821660845175 0.66666666666667 39.098 > 3 10 K 0.40745431110569 0.72414312593661 0.00000000000000 39.098 > 4 11 K 0.40745431110569 0.72414312593661 0.33333333333333 39.098 > 4 12 K 0.40745431110569 0.72414312593661 0.66666666666667 39.098 > 4 *13 K 0.50000000000000 0.00000000000000 0.08333333333333 39.098 > 5 14 K 0.50000000000000 0.00000000000000 0.41666666666667 39.098 > 5 15 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 5 16 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 6 17 K 0.50000000000000 0.00000000000000 0.58333333333333 39.098 > 6 18 K 0.50000000000000 0.00000000000000 0.91666666666667 39.098 > 6 19 K 0.59254568889431 0.27585687406339 0.00000000000000 39.098 > 7 20 K 0.59254568889431 0.27585687406339 0.33333333333333 39.098 > 7 21 K 0.59254568889431 0.27585687406339 0.66666666666667 39.098 > 7 22 K 0.21624951982014 0.91178339154825 0.00000000000000 39.098 > 8 23 K 0.21624951982014 0.91178339154825 0.33333333333333 39.098 > 8 24 K 0.21624951982014 0.91178339154825 0.66666666666667 39.098 > 8 25 K 0.22414312593661 0.09254568889431 0.16666666666667 39.098 > 9 26 K 0.22414312593661 0.09254568889431 0.50000000000000 39.098 > 9 27 K 0.22414312593661 0.09254568889431 0.83333333333333 39.098 > 9 28 K 0.41178339154825 0.28375048017986 0.16666666666667 39.098 > 10 29 K 0.41178339154825 0.28375048017986 0.50000000000000 39.098 > 10 30 K 0.41178339154825 0.28375048017986 0.83333333333333 39.098 > 10 31 K 0.08821660845175 0.21624951982014 0.00000000000000 39.098 > 1 32 K 0.08821660845175 0.21624951982014 0.33333333333333 39.098 > 1 33 K 0.08821660845175 0.21624951982014 0.66666666666667 39.098 > 1 34 K 0.27585687406339 0.40745431110569 0.00000000000000 39.098 > 2 35 K 0.27585687406339 0.40745431110569 0.33333333333333 39.098 > 2 36 K 0.27585687406339 0.40745431110569 0.66666666666667 39.098 > 2 37 K 0.28375048017986 0.58821660845175 0.16666666666667 39.098 > 3 38 K 0.28375048017986 0.58821660845175 0.50000000000000 39.098 > 3 39 K 0.28375048017986 0.58821660845175 0.83333333333333 39.098 > 3 40 K 0.90745431110569 0.22414312593661 0.16666666666667 39.098 > 4 41 K 0.90745431110569 0.22414312593661 0.50000000000000 39.098 > 4 42 K 0.90745431110569 0.22414312593661 0.83333333333333 39.098 > 4 43 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 5 44 K 0.00000000000000 0.50000000000000 0.58333333333333 39.098 > 5 45 K 0.00000000000000 0.50000000000000 0.91666666666667 39.098 > 5 46 K 0.00000000000000 0.50000000000000 0.08333333333333 39.098 > 6 47 K 0.00000000000000 0.50000000000000 0.41666666666667 39.098 > 6 48 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 6 49 K 0.09254568889431 0.77585687406339 0.16666666666667 39.098 > 7 50 K 0.09254568889431 0.77585687406339 0.50000000000000 39.098 > 7 51 K 0.09254568889431 0.77585687406339 0.83333333333333 39.098 > 7 52 K 0.71624951982014 0.41178339154825 0.16666666666667 39.098 > 8 53 K 0.71624951982014 0.41178339154825 0.50000000000000 39.098 > 8 54 K 0.71624951982014 0.41178339154825 0.83333333333333 39.098 > 8 55 K 0.72414312593661 0.59254568889431 0.00000000000000 39.098 > 9 56 K 0.72414312593661 0.59254568889431 0.33333333333333 39.098 > 9 57 K 0.72414312593661 0.59254568889431 0.66666666666667 39.098 > 9 58 K 0.91178339154825 0.78375048017986 0.00000000000000 39.098 > 10 59 K 0.91178339154825 0.78375048017986 0.33333333333333 39.098 > 10 60 K 0.91178339154825 0.78375048017986 0.66666666666667 39.098 > 10 *61 Se 0.65652994849170 0.84592970854959 0.00000000000000 78.960 > 11 62 Se 0.65652994849170 0.84592970854959 0.33333333333333 78.960 > 11 63 Se 0.65652994849170 0.84592970854959 0.66666666666667 78.960 > 11 64 Se 0.34592970854959 0.84347005150830 0.16666666666667 78.960 > 12 65 Se 0.34592970854959 0.84347005150830 0.50000000000000 78.960 > 12 66 Se 0.34592970854959 0.84347005150830 0.83333333333333 78.960 > 12 67 Se 0.65407029145041 0.15652994849171 0.16666666666667 78.960 > 13 68 Se 0.65407029145041 0.15652994849171 0.50000000000000 78.960 > 13 69 Se 0.65407029145041 0.15652994849171 0.83333333333333 78.960 > 13 70 Se 0.34347005150830 0.15407029145041 0.00000000000000 78.960 > 14 71 Se 0.34347005150830 0.15407029145041 0.33333333333333 78.960 > 14 72 Se 0.34347005150830 0.15407029145041 0.66666666666667 78.960 > 14 *73 Se 0.00000000000000 0.00000000000000 0.23413007168510 78.960 > 15 74 Se 0.00000000000000 0.00000000000000 0.56746340501844 78.960 > 15 75 Se 0.00000000000000 0.00000000000000 0.90079673835177 78.960 > 15 76 Se 0.00000000000000 0.00000000000000 0.09920326164823 78.960 > 16 77 Se 0.00000000000000 0.00000000000000 0.43253659498156 78.960 > 16 78 Se 0.00000000000000 0.00000000000000 0.76586992831490 78.960 > 16 79 Se 0.15652994849171 0.34592970854959 0.16666666666667 78.960 > 11 80 Se 0.15652994849171 0.34592970854959 0.50000000000000 78.960 > 11 81 Se 0.15652994849171 0.34592970854959 0.83333333333333 78.960 > 11 82 Se 0.84592970854959 0.34347005150830 0.00000000000000 78.960 > 12 83 Se 0.84592970854959 0.34347005150830 0.33333333333333 78.960 > 12 84 Se 0.84592970854959 0.34347005150830 0.66666666666667 78.960 > 12 85 Se 0.15407029145041 0.65652994849170 0.00000000000000 78.960 > 13 86 Se 0.15407029145041 0.65652994849170 0.33333333333333 78.960 > 13 87 Se 0.15407029145041 0.65652994849170 0.66666666666667 78.960 > 13 88 Se 0.84347005150830 0.65407029145041 0.16666666666667 78.960 > 14 89 Se 0.84347005150830 0.65407029145041 0.50000000000000 78.960 > 14 90 Se 0.84347005150830 0.65407029145041 0.83333333333333 78.960 > 14 91 Se 0.50000000000000 0.50000000000000 0.06746340501843 78.960 > 15 92 Se 0.50000000000000 0.50000000000000 0.40079673835177 78.960 > 15 93 Se 0.50000000000000 0.50000000000000 0.73413007168510 78.960 > 15 94 Se 0.50000000000000 0.50000000000000 0.26586992831490 78.960 > 16 95 Se 0.50000000000000 0.50000000000000 0.59920326164823 78.960 > 16 96 Se 0.50000000000000 0.50000000000000 0.93253659498156 78.960 > 16 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0821035 -0.0000024 0.0000000 0.0000024 4.0821035 0.0000000 0.0000000 0.0000000 5.1922721 -------------------------- Born effective charges -------------------------- 1 K 1.1378893 -0.0016596 0.0000000 -0.0084065 1.0807284 0.0000000 0.0000000 0.0000000 1.4526880 2 K 1.0549408 -0.0170051 0.0000000 -0.0351103 1.1599177 0.0000000 0.0000000 0.0000000 1.1681434 3 K 1.0807284 0.0084065 0.0000000 0.0016596 1.1378893 0.0000000 0.0000000 0.0000000 1.4526880 4 K 1.1599177 0.0351103 0.0000000 0.0170051 1.0549408 0.0000000 0.0000000 0.0000000 1.1681434 5 K 0.9071051 -0.0359609 0.0000000 0.0359609 0.9071051 0.0000000 0.0000000 0.0000000 1.0817504 6 K 0.9071051 -0.0359609 0.0000000 0.0359609 0.9071051 0.0000000 0.0000000 0.0000000 1.0817504 7 K 1.1599177 0.0351103 0.0000000 0.0170051 1.0549408 0.0000000 0.0000000 0.0000000 1.1681434 8 K 1.0807284 0.0084065 0.0000000 0.0016596 1.1378893 0.0000000 0.0000000 0.0000000 1.4526880 9 K 1.0549408 -0.0170051 0.0000000 -0.0351103 1.1599177 0.0000000 0.0000000 0.0000000 1.1681434 10 K 1.1378893 -0.0016596 0.0000000 -0.0084065 1.0807284 0.0000000 0.0000000 0.0000000 1.4526880 11 Se -2.0964948 0.0507713 0.0000000 0.0310942 -2.0872269 0.0000000 0.0000000 0.0000000 -1.9844889 12 Se -2.0872269 -0.0310942 0.0000000 -0.0507713 -2.0964948 0.0000000 0.0000000 0.0000000 -1.9844889 13 Se -2.0872269 -0.0310942 0.0000000 -0.0507713 -2.0964948 0.0000000 0.0000000 0.0000000 -1.9844889 14 Se -2.0964948 0.0507713 0.0000000 0.0310942 -2.0872269 0.0000000 0.0000000 0.0000000 -1.9844889 15 Se -1.1568597 -0.0085682 0.0000000 0.0085682 -1.1568597 0.0000000 0.0000000 0.0000000 -2.3544355 16 Se -1.1568597 -0.0085682 0.0000000 0.0085682 -1.1568597 0.0000000 0.0000000 0.0000000 -2.3544355 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 288/288 Permutation basis: 8868/8868 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 936 Number of blocks in projector: 936 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: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 272 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 232 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (936, 916), data: False |-- (144, 139), data: True |-- (232, 225), data: True |-- (272, 264), data: True |-- (288, 288), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 240 - Time: 0.789 Solver_block: 200 / 240 - Time: 0.804 Solver_block: 240 / 240 - Time: 0.388 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.999 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 288/288 Permutation basis: 8868/8868 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 936 Number of blocks in projector: 936 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: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 272 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 232 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (936, 916), data: False |-- (144, 139), data: True |-- (232, 225), data: True |-- (272, 264), data: True |-- (288, 288), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) 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 23:46:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:46:30]------------------------- 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): [1 1 3] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/m (87) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -6.431989095000000 6.431989095000000 3.013661959999999 b 6.431989095000000 -6.431989095000000 3.013661959999999 c 6.431989095000000 6.431989095000000 -3.013661959999999 Atomic positions (fractional): 1 K 0.21624951982014 0.08821660845175 0.30446612827188 39.098 2 K 0.40745431110569 0.27585687406339 0.68331118516908 39.098 3 K 0.08821660845175 0.78375048017986 0.87196708863161 39.098 4 K 0.72414312593661 0.40745431110569 0.13159743704229 39.098 5 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 6 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 7 K 0.27585687406339 0.59254568889431 0.86840256295771 39.098 8 K 0.91178339154825 0.21624951982014 0.12803291136839 39.098 9 K 0.59254568889431 0.72414312593661 0.31668881483092 39.098 10 K 0.78375048017986 0.91178339154825 0.69553387172811 39.098 11 Se 0.84592970854959 0.65652994849170 0.50245965704130 78.960 12 Se 0.34347005150829 0.84592970854959 0.18939976005789 78.960 13 Se 0.65652994849170 0.15407029145041 0.81060023994211 78.960 14 Se 0.15407029145041 0.34347005150830 0.49754034295870 78.960 15 Se 0.70239021505531 0.70239021505531 0.00000000000000 78.960 16 Se 0.29760978494469 0.29760978494469 0.00000000000000 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.863978190000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.863978190000001 0.000000000000000 c 0.000000000000000 0.000000000000000 18.081971759999995 Atomic positions (fractional): 1 K 0.58821660845175 0.71624951982014 0.16666666666667 39.098 > 1 2 K 0.58821660845175 0.71624951982014 0.50000000000000 39.098 > 1 3 K 0.58821660845175 0.71624951982014 0.83333333333333 39.098 > 1 4 K 0.77585687406339 0.90745431110569 0.16666666666667 39.098 > 4 5 K 0.77585687406339 0.90745431110569 0.50000000000000 39.098 > 4 6 K 0.77585687406339 0.90745431110569 0.83333333333333 39.098 > 4 7 K 0.78375048017986 0.08821660845175 0.00000000000000 39.098 > 7 8 K 0.78375048017986 0.08821660845175 0.33333333333333 39.098 > 7 9 K 0.78375048017986 0.08821660845175 0.66666666666667 39.098 > 7 10 K 0.40745431110569 0.72414312593661 0.00000000000000 39.098 > 10 11 K 0.40745431110569 0.72414312593661 0.33333333333333 39.098 > 10 12 K 0.40745431110569 0.72414312593661 0.66666666666667 39.098 > 10 13 K 0.50000000000000 0.00000000000000 0.08333333333333 39.098 > 13 14 K 0.50000000000000 0.00000000000000 0.41666666666667 39.098 > 13 15 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 13 16 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 16 17 K 0.50000000000000 0.00000000000000 0.58333333333333 39.098 > 16 18 K 0.50000000000000 0.00000000000000 0.91666666666667 39.098 > 16 19 K 0.59254568889431 0.27585687406339 0.00000000000000 39.098 > 19 20 K 0.59254568889431 0.27585687406339 0.33333333333333 39.098 > 19 21 K 0.59254568889431 0.27585687406339 0.66666666666667 39.098 > 19 22 K 0.21624951982014 0.91178339154825 0.00000000000000 39.098 > 22 23 K 0.21624951982014 0.91178339154825 0.33333333333333 39.098 > 22 24 K 0.21624951982014 0.91178339154825 0.66666666666667 39.098 > 22 25 K 0.22414312593661 0.09254568889431 0.16666666666667 39.098 > 25 26 K 0.22414312593661 0.09254568889431 0.50000000000000 39.098 > 25 27 K 0.22414312593661 0.09254568889431 0.83333333333333 39.098 > 25 28 K 0.41178339154825 0.28375048017986 0.16666666666667 39.098 > 28 29 K 0.41178339154825 0.28375048017986 0.50000000000000 39.098 > 28 30 K 0.41178339154825 0.28375048017986 0.83333333333333 39.098 > 28 31 K 0.08821660845175 0.21624951982014 0.00000000000000 39.098 > 1 32 K 0.08821660845175 0.21624951982014 0.33333333333333 39.098 > 1 33 K 0.08821660845175 0.21624951982014 0.66666666666667 39.098 > 1 34 K 0.27585687406339 0.40745431110569 0.00000000000000 39.098 > 4 35 K 0.27585687406339 0.40745431110569 0.33333333333333 39.098 > 4 36 K 0.27585687406339 0.40745431110569 0.66666666666667 39.098 > 4 37 K 0.28375048017986 0.58821660845175 0.16666666666667 39.098 > 7 38 K 0.28375048017986 0.58821660845175 0.50000000000000 39.098 > 7 39 K 0.28375048017986 0.58821660845175 0.83333333333333 39.098 > 7 40 K 0.90745431110569 0.22414312593661 0.16666666666667 39.098 > 10 41 K 0.90745431110569 0.22414312593661 0.50000000000000 39.098 > 10 42 K 0.90745431110569 0.22414312593661 0.83333333333333 39.098 > 10 43 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 13 44 K 0.00000000000000 0.50000000000000 0.58333333333333 39.098 > 13 45 K 0.00000000000000 0.50000000000000 0.91666666666667 39.098 > 13 46 K 0.00000000000000 0.50000000000000 0.08333333333333 39.098 > 16 47 K 0.00000000000000 0.50000000000000 0.41666666666667 39.098 > 16 48 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 16 49 K 0.09254568889431 0.77585687406339 0.16666666666667 39.098 > 19 50 K 0.09254568889431 0.77585687406339 0.50000000000000 39.098 > 19 51 K 0.09254568889431 0.77585687406339 0.83333333333333 39.098 > 19 52 K 0.71624951982014 0.41178339154825 0.16666666666667 39.098 > 22 53 K 0.71624951982014 0.41178339154825 0.50000000000000 39.098 > 22 54 K 0.71624951982014 0.41178339154825 0.83333333333333 39.098 > 22 55 K 0.72414312593661 0.59254568889431 0.00000000000000 39.098 > 25 56 K 0.72414312593661 0.59254568889431 0.33333333333333 39.098 > 25 57 K 0.72414312593661 0.59254568889431 0.66666666666667 39.098 > 25 58 K 0.91178339154825 0.78375048017986 0.00000000000000 39.098 > 28 59 K 0.91178339154825 0.78375048017986 0.33333333333333 39.098 > 28 60 K 0.91178339154825 0.78375048017986 0.66666666666667 39.098 > 28 61 Se 0.65652994849170 0.84592970854959 0.00000000000000 78.960 > 61 62 Se 0.65652994849170 0.84592970854959 0.33333333333333 78.960 > 61 63 Se 0.65652994849170 0.84592970854959 0.66666666666667 78.960 > 61 64 Se 0.34592970854959 0.84347005150830 0.16666666666667 78.960 > 64 65 Se 0.34592970854959 0.84347005150830 0.50000000000000 78.960 > 64 66 Se 0.34592970854959 0.84347005150830 0.83333333333333 78.960 > 64 67 Se 0.65407029145041 0.15652994849171 0.16666666666667 78.960 > 67 68 Se 0.65407029145041 0.15652994849171 0.50000000000000 78.960 > 67 69 Se 0.65407029145041 0.15652994849171 0.83333333333333 78.960 > 67 70 Se 0.34347005150830 0.15407029145041 0.00000000000000 78.960 > 70 71 Se 0.34347005150830 0.15407029145041 0.33333333333333 78.960 > 70 72 Se 0.34347005150830 0.15407029145041 0.66666666666667 78.960 > 70 73 Se 0.00000000000000 0.00000000000000 0.23413007168510 78.960 > 73 74 Se 0.00000000000000 0.00000000000000 0.56746340501844 78.960 > 73 75 Se 0.00000000000000 0.00000000000000 0.90079673835177 78.960 > 73 76 Se 0.00000000000000 0.00000000000000 0.09920326164823 78.960 > 76 77 Se 0.00000000000000 0.00000000000000 0.43253659498156 78.960 > 76 78 Se 0.00000000000000 0.00000000000000 0.76586992831490 78.960 > 76 79 Se 0.15652994849171 0.34592970854959 0.16666666666667 78.960 > 61 80 Se 0.15652994849171 0.34592970854959 0.50000000000000 78.960 > 61 81 Se 0.15652994849171 0.34592970854959 0.83333333333333 78.960 > 61 82 Se 0.84592970854959 0.34347005150830 0.00000000000000 78.960 > 64 83 Se 0.84592970854959 0.34347005150830 0.33333333333333 78.960 > 64 84 Se 0.84592970854959 0.34347005150830 0.66666666666667 78.960 > 64 85 Se 0.15407029145041 0.65652994849170 0.00000000000000 78.960 > 67 86 Se 0.15407029145041 0.65652994849170 0.33333333333333 78.960 > 67 87 Se 0.15407029145041 0.65652994849170 0.66666666666667 78.960 > 67 88 Se 0.84347005150830 0.65407029145041 0.16666666666667 78.960 > 70 89 Se 0.84347005150830 0.65407029145041 0.50000000000000 78.960 > 70 90 Se 0.84347005150830 0.65407029145041 0.83333333333333 78.960 > 70 91 Se 0.50000000000000 0.50000000000000 0.06746340501843 78.960 > 73 92 Se 0.50000000000000 0.50000000000000 0.40079673835177 78.960 > 73 93 Se 0.50000000000000 0.50000000000000 0.73413007168510 78.960 > 73 94 Se 0.50000000000000 0.50000000000000 0.26586992831490 78.960 > 76 95 Se 0.50000000000000 0.50000000000000 0.59920326164823 78.960 > 76 96 Se 0.50000000000000 0.50000000000000 0.93253659498156 78.960 > 76 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0821035 -0.0000024 0.0000000 0.0000024 4.0821035 0.0000000 0.0000000 0.0000000 5.1922721 -------------------------- Born effective charges -------------------------- 1 K 1.1378893 -0.0016596 0.0000000 -0.0084065 1.0807284 0.0000000 0.0000000 0.0000000 1.4526880 2 K 1.0549408 -0.0170051 0.0000000 -0.0351103 1.1599177 0.0000000 0.0000000 0.0000000 1.1681434 3 K 1.0807284 0.0084065 0.0000000 0.0016596 1.1378893 0.0000000 0.0000000 0.0000000 1.4526880 4 K 1.1599177 0.0351103 0.0000000 0.0170051 1.0549408 0.0000000 0.0000000 0.0000000 1.1681434 5 K 0.9071051 -0.0359609 0.0000000 0.0359609 0.9071051 0.0000000 0.0000000 0.0000000 1.0817504 6 K 0.9071051 -0.0359609 0.0000000 0.0359609 0.9071051 0.0000000 0.0000000 0.0000000 1.0817504 7 K 1.1599177 0.0351103 0.0000000 0.0170051 1.0549408 0.0000000 0.0000000 0.0000000 1.1681434 8 K 1.0807284 0.0084065 0.0000000 0.0016596 1.1378893 0.0000000 0.0000000 0.0000000 1.4526880 9 K 1.0549408 -0.0170051 0.0000000 -0.0351103 1.1599177 0.0000000 0.0000000 0.0000000 1.1681434 10 K 1.1378893 -0.0016596 0.0000000 -0.0084065 1.0807284 0.0000000 0.0000000 0.0000000 1.4526880 11 Se -2.0964948 0.0507713 0.0000000 0.0310942 -2.0872269 0.0000000 0.0000000 0.0000000 -1.9844889 12 Se -2.0872269 -0.0310942 0.0000000 -0.0507713 -2.0964948 0.0000000 0.0000000 0.0000000 -1.9844889 13 Se -2.0872269 -0.0310942 0.0000000 -0.0507713 -2.0964948 0.0000000 0.0000000 0.0000000 -1.9844889 14 Se -2.0964948 0.0507713 0.0000000 0.0310942 -2.0872269 0.0000000 0.0000000 0.0000000 -1.9844889 15 Se -1.1568597 -0.0085682 0.0000000 0.0085682 -1.1568597 0.0000000 0.0000000 0.0000000 -2.3544355 16 Se -1.1568597 -0.0085682 0.0000000 0.0085682 -1.1568597 0.0000000 0.0000000 0.0000000 -2.3544355 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 4, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, 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[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yx) 0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:46:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:46:42]------------------------- 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: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 3] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/m (87) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -6.431989095000000 6.431989095000000 3.013661959999999 b 6.431989095000000 -6.431989095000000 3.013661959999999 c 6.431989095000000 6.431989095000000 -3.013661959999999 Atomic positions (fractional): 1 K 0.21624951982014 0.08821660845175 0.30446612827188 39.098 2 K 0.40745431110569 0.27585687406339 0.68331118516908 39.098 3 K 0.08821660845175 0.78375048017986 0.87196708863161 39.098 4 K 0.72414312593661 0.40745431110569 0.13159743704229 39.098 5 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 6 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 7 K 0.27585687406339 0.59254568889431 0.86840256295771 39.098 8 K 0.91178339154825 0.21624951982014 0.12803291136839 39.098 9 K 0.59254568889431 0.72414312593661 0.31668881483092 39.098 10 K 0.78375048017986 0.91178339154825 0.69553387172811 39.098 11 Se 0.84592970854959 0.65652994849170 0.50245965704130 78.960 12 Se 0.34347005150829 0.84592970854959 0.18939976005789 78.960 13 Se 0.65652994849170 0.15407029145041 0.81060023994211 78.960 14 Se 0.15407029145041 0.34347005150830 0.49754034295870 78.960 15 Se 0.70239021505531 0.70239021505531 0.00000000000000 78.960 16 Se 0.29760978494469 0.29760978494469 0.00000000000000 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.863978190000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.863978190000001 0.000000000000000 c 0.000000000000000 0.000000000000000 18.081971759999995 Atomic positions (fractional): 1 K 0.58821660845175 0.71624951982014 0.16666666666667 39.098 > 1 2 K 0.58821660845175 0.71624951982014 0.50000000000000 39.098 > 1 3 K 0.58821660845175 0.71624951982014 0.83333333333333 39.098 > 1 4 K 0.77585687406339 0.90745431110569 0.16666666666667 39.098 > 4 5 K 0.77585687406339 0.90745431110569 0.50000000000000 39.098 > 4 6 K 0.77585687406339 0.90745431110569 0.83333333333333 39.098 > 4 7 K 0.78375048017986 0.08821660845175 0.00000000000000 39.098 > 7 8 K 0.78375048017986 0.08821660845175 0.33333333333333 39.098 > 7 9 K 0.78375048017986 0.08821660845175 0.66666666666667 39.098 > 7 10 K 0.40745431110569 0.72414312593661 0.00000000000000 39.098 > 10 11 K 0.40745431110569 0.72414312593661 0.33333333333333 39.098 > 10 12 K 0.40745431110569 0.72414312593661 0.66666666666667 39.098 > 10 13 K 0.50000000000000 0.00000000000000 0.08333333333333 39.098 > 13 14 K 0.50000000000000 0.00000000000000 0.41666666666667 39.098 > 13 15 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 13 16 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 16 17 K 0.50000000000000 0.00000000000000 0.58333333333333 39.098 > 16 18 K 0.50000000000000 0.00000000000000 0.91666666666667 39.098 > 16 19 K 0.59254568889431 0.27585687406339 0.00000000000000 39.098 > 19 20 K 0.59254568889431 0.27585687406339 0.33333333333333 39.098 > 19 21 K 0.59254568889431 0.27585687406339 0.66666666666667 39.098 > 19 22 K 0.21624951982014 0.91178339154825 0.00000000000000 39.098 > 22 23 K 0.21624951982014 0.91178339154825 0.33333333333333 39.098 > 22 24 K 0.21624951982014 0.91178339154825 0.66666666666667 39.098 > 22 25 K 0.22414312593661 0.09254568889431 0.16666666666667 39.098 > 25 26 K 0.22414312593661 0.09254568889431 0.50000000000000 39.098 > 25 27 K 0.22414312593661 0.09254568889431 0.83333333333333 39.098 > 25 28 K 0.41178339154825 0.28375048017986 0.16666666666667 39.098 > 28 29 K 0.41178339154825 0.28375048017986 0.50000000000000 39.098 > 28 30 K 0.41178339154825 0.28375048017986 0.83333333333333 39.098 > 28 31 K 0.08821660845175 0.21624951982014 0.00000000000000 39.098 > 1 32 K 0.08821660845175 0.21624951982014 0.33333333333333 39.098 > 1 33 K 0.08821660845175 0.21624951982014 0.66666666666667 39.098 > 1 34 K 0.27585687406339 0.40745431110569 0.00000000000000 39.098 > 4 35 K 0.27585687406339 0.40745431110569 0.33333333333333 39.098 > 4 36 K 0.27585687406339 0.40745431110569 0.66666666666667 39.098 > 4 37 K 0.28375048017986 0.58821660845175 0.16666666666667 39.098 > 7 38 K 0.28375048017986 0.58821660845175 0.50000000000000 39.098 > 7 39 K 0.28375048017986 0.58821660845175 0.83333333333333 39.098 > 7 40 K 0.90745431110569 0.22414312593661 0.16666666666667 39.098 > 10 41 K 0.90745431110569 0.22414312593661 0.50000000000000 39.098 > 10 42 K 0.90745431110569 0.22414312593661 0.83333333333333 39.098 > 10 43 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 13 44 K 0.00000000000000 0.50000000000000 0.58333333333333 39.098 > 13 45 K 0.00000000000000 0.50000000000000 0.91666666666667 39.098 > 13 46 K 0.00000000000000 0.50000000000000 0.08333333333333 39.098 > 16 47 K 0.00000000000000 0.50000000000000 0.41666666666667 39.098 > 16 48 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 16 49 K 0.09254568889431 0.77585687406339 0.16666666666667 39.098 > 19 50 K 0.09254568889431 0.77585687406339 0.50000000000000 39.098 > 19 51 K 0.09254568889431 0.77585687406339 0.83333333333333 39.098 > 19 52 K 0.71624951982014 0.41178339154825 0.16666666666667 39.098 > 22 53 K 0.71624951982014 0.41178339154825 0.50000000000000 39.098 > 22 54 K 0.71624951982014 0.41178339154825 0.83333333333333 39.098 > 22 55 K 0.72414312593661 0.59254568889431 0.00000000000000 39.098 > 25 56 K 0.72414312593661 0.59254568889431 0.33333333333333 39.098 > 25 57 K 0.72414312593661 0.59254568889431 0.66666666666667 39.098 > 25 58 K 0.91178339154825 0.78375048017986 0.00000000000000 39.098 > 28 59 K 0.91178339154825 0.78375048017986 0.33333333333333 39.098 > 28 60 K 0.91178339154825 0.78375048017986 0.66666666666667 39.098 > 28 61 Se 0.65652994849170 0.84592970854959 0.00000000000000 78.960 > 61 62 Se 0.65652994849170 0.84592970854959 0.33333333333333 78.960 > 61 63 Se 0.65652994849170 0.84592970854959 0.66666666666667 78.960 > 61 64 Se 0.34592970854959 0.84347005150830 0.16666666666667 78.960 > 64 65 Se 0.34592970854959 0.84347005150830 0.50000000000000 78.960 > 64 66 Se 0.34592970854959 0.84347005150830 0.83333333333333 78.960 > 64 67 Se 0.65407029145041 0.15652994849171 0.16666666666667 78.960 > 67 68 Se 0.65407029145041 0.15652994849171 0.50000000000000 78.960 > 67 69 Se 0.65407029145041 0.15652994849171 0.83333333333333 78.960 > 67 70 Se 0.34347005150830 0.15407029145041 0.00000000000000 78.960 > 70 71 Se 0.34347005150830 0.15407029145041 0.33333333333333 78.960 > 70 72 Se 0.34347005150830 0.15407029145041 0.66666666666667 78.960 > 70 73 Se 0.00000000000000 0.00000000000000 0.23413007168510 78.960 > 73 74 Se 0.00000000000000 0.00000000000000 0.56746340501844 78.960 > 73 75 Se 0.00000000000000 0.00000000000000 0.90079673835177 78.960 > 73 76 Se 0.00000000000000 0.00000000000000 0.09920326164823 78.960 > 76 77 Se 0.00000000000000 0.00000000000000 0.43253659498156 78.960 > 76 78 Se 0.00000000000000 0.00000000000000 0.76586992831490 78.960 > 76 79 Se 0.15652994849171 0.34592970854959 0.16666666666667 78.960 > 61 80 Se 0.15652994849171 0.34592970854959 0.50000000000000 78.960 > 61 81 Se 0.15652994849171 0.34592970854959 0.83333333333333 78.960 > 61 82 Se 0.84592970854959 0.34347005150830 0.00000000000000 78.960 > 64 83 Se 0.84592970854959 0.34347005150830 0.33333333333333 78.960 > 64 84 Se 0.84592970854959 0.34347005150830 0.66666666666667 78.960 > 64 85 Se 0.15407029145041 0.65652994849170 0.00000000000000 78.960 > 67 86 Se 0.15407029145041 0.65652994849170 0.33333333333333 78.960 > 67 87 Se 0.15407029145041 0.65652994849170 0.66666666666667 78.960 > 67 88 Se 0.84347005150830 0.65407029145041 0.16666666666667 78.960 > 70 89 Se 0.84347005150830 0.65407029145041 0.50000000000000 78.960 > 70 90 Se 0.84347005150830 0.65407029145041 0.83333333333333 78.960 > 70 91 Se 0.50000000000000 0.50000000000000 0.06746340501843 78.960 > 73 92 Se 0.50000000000000 0.50000000000000 0.40079673835177 78.960 > 73 93 Se 0.50000000000000 0.50000000000000 0.73413007168510 78.960 > 73 94 Se 0.50000000000000 0.50000000000000 0.26586992831490 78.960 > 76 95 Se 0.50000000000000 0.50000000000000 0.59920326164823 78.960 > 76 96 Se 0.50000000000000 0.50000000000000 0.93253659498156 78.960 > 76 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.0821035 -0.0000024 0.0000000 0.0000024 4.0821035 0.0000000 0.0000000 0.0000000 5.1922721 -------------------------- Born effective charges -------------------------- 1 K 1.1378893 -0.0016596 0.0000000 -0.0084065 1.0807284 0.0000000 0.0000000 0.0000000 1.4526880 2 K 1.0549408 -0.0170051 0.0000000 -0.0351103 1.1599177 0.0000000 0.0000000 0.0000000 1.1681434 3 K 1.0807284 0.0084065 0.0000000 0.0016596 1.1378893 0.0000000 0.0000000 0.0000000 1.4526880 4 K 1.1599177 0.0351103 0.0000000 0.0170051 1.0549408 0.0000000 0.0000000 0.0000000 1.1681434 5 K 0.9071051 -0.0359609 0.0000000 0.0359609 0.9071051 0.0000000 0.0000000 0.0000000 1.0817504 6 K 0.9071051 -0.0359609 0.0000000 0.0359609 0.9071051 0.0000000 0.0000000 0.0000000 1.0817504 7 K 1.1599177 0.0351103 0.0000000 0.0170051 1.0549408 0.0000000 0.0000000 0.0000000 1.1681434 8 K 1.0807284 0.0084065 0.0000000 0.0016596 1.1378893 0.0000000 0.0000000 0.0000000 1.4526880 9 K 1.0549408 -0.0170051 0.0000000 -0.0351103 1.1599177 0.0000000 0.0000000 0.0000000 1.1681434 10 K 1.1378893 -0.0016596 0.0000000 -0.0084065 1.0807284 0.0000000 0.0000000 0.0000000 1.4526880 11 Se -2.0964948 0.0507713 0.0000000 0.0310942 -2.0872269 0.0000000 0.0000000 0.0000000 -1.9844889 12 Se -2.0872269 -0.0310942 0.0000000 -0.0507713 -2.0964948 0.0000000 0.0000000 0.0000000 -1.9844889 13 Se -2.0872269 -0.0310942 0.0000000 -0.0507713 -2.0964948 0.0000000 0.0000000 0.0000000 -1.9844889 14 Se -2.0964948 0.0507713 0.0000000 0.0310942 -2.0872269 0.0000000 0.0000000 0.0000000 -1.9844889 15 Se -1.1568597 -0.0085682 0.0000000 0.0085682 -1.1568597 0.0000000 0.0000000 0.0000000 -2.3544355 16 Se -1.1568597 -0.0085682 0.0000000 0.0085682 -1.1568597 0.0000000 0.0000000 0.0000000 -2.3544355 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 4 4 16 ] Grid generation matrix: [ 0 4 4 ] [ -4 0 -4 ] [ -8 -8 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.52, Number of G-points: 287, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/46) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.549 ( 0.000 0.000 0.000) 0.000 1.630 ( 0.000 0.000 0.000) 0.000 1.630 ( 0.000 0.000 0.000) 0.000 1.777 ( 0.000 0.000 0.000) 0.000 1.790 ( 0.000 0.000 0.000) 0.000 1.790 ( 0.000 0.000 0.000) 0.000 1.972 ( 0.000 0.000 0.000) 0.000 1.978 ( 0.000 0.000 0.000) 0.000 1.978 ( 0.000 0.000 0.000) 0.000 2.221 ( 0.000 0.000 0.000) 0.000 2.221 ( 0.000 0.000 0.000) 0.000 2.271 ( 0.000 0.000 0.000) 0.000 2.294 ( 0.000 0.000 0.000) 0.000 2.357 ( 0.000 0.000 0.000) 0.000 2.512 ( 0.000 0.000 0.000) 0.000 2.542 ( 0.000 0.000 0.000) 0.000 2.542 ( 0.000 0.000 0.000) 0.000 2.655 ( 0.000 0.000 0.000) 0.000 2.754 ( 0.000 0.000 0.000) 0.000 2.788 ( 0.000 0.000 0.000) 0.000 2.788 ( 0.000 0.000 0.000) 0.000 2.936 ( 0.000 0.000 0.000) 0.000 3.060 ( 0.000 0.000 0.000) 0.000 3.113 ( 0.000 0.000 0.000) 0.000 3.189 ( 0.000 0.000 0.000) 0.000 3.189 ( 0.000 0.000 0.000) 0.000 3.190 ( 0.000 0.000 0.000) 0.000 3.190 ( 0.000 0.000 0.000) 0.000 3.196 ( 0.000 0.000 0.000) 0.000 3.265 ( 0.000 0.000 0.000) 0.000 3.446 ( 0.000 0.000 0.000) 0.000 3.600 ( 0.000 0.000 0.000) 0.000 3.600 ( 0.000 0.000 0.000) 0.000 3.643 ( 0.000 0.000 0.000) 0.000 3.685 ( 0.000 0.000 0.000) 0.000 3.745 ( 0.000 0.000 0.000) 0.000 3.745 ( 0.000 0.000 0.000) 0.000 4.023 ( 0.000 0.000 0.000) 0.000 4.023 ( 0.000 0.000 0.000) 0.000 4.174 ( 0.000 0.000 0.000) 0.000 4.844 ( 0.000 0.000 0.000) 0.000 4.887 ( 0.000 0.000 0.000) 0.000 4.887 ( 0.000 0.000 0.000) 0.000 6.689 ( 0.000 0.000 0.000) 0.000 7.055 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/46) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.470 ( 11.137 11.245 0.000) 15.826 0.555 ( 14.165 13.638 -0.000) 19.663 1.019 ( 24.921 24.996 0.000) 35.297 1.394 ( -5.620 -6.499 -0.000) 8.592 1.541 ( -9.380 -9.879 -0.000) 13.623 1.632 ( -3.178 1.888 0.000) 3.696 1.689 ( 4.683 0.180 -0.000) 4.686 1.817 ( 1.297 1.679 0.000) 2.122 1.940 ( -1.922 -2.214 -0.000) 2.932 1.968 ( 7.740 7.681 0.000) 10.904 1.988 ( 0.409 0.729 0.000) 0.836 2.059 ( 1.823 0.476 -0.000) 1.884 2.130 ( -2.328 -1.793 0.000) 2.939 2.187 ( -1.126 -1.480 -0.000) 1.859 2.235 ( -0.718 1.376 0.000) 1.552 2.311 ( 0.403 0.770 0.000) 0.869 2.439 ( -7.532 -7.504 -0.000) 10.633 2.470 ( 2.883 2.895 0.000) 4.086 2.546 ( -1.086 -0.388 0.000) 1.153 2.557 ( 2.600 1.954 -0.000) 3.253 2.629 ( -4.696 -3.849 0.000) 6.072 2.702 ( -0.543 -2.771 -0.000) 2.824 2.738 ( 0.804 1.155 0.000) 1.407 2.875 ( -7.384 -8.688 -0.000) 11.402 2.922 ( -4.419 -3.825 0.000) 5.844 3.026 ( 1.791 2.324 0.000) 2.934 3.069 ( -4.464 -4.226 0.000) 6.147 3.100 ( -1.850 0.148 0.000) 1.856 3.110 ( -0.275 0.130 0.000) 0.304 3.231 ( 2.743 1.270 -0.000) 3.023 3.250 ( 3.422 -8.546 -0.000) 9.205 3.348 ( 4.737 5.472 0.000) 7.238 3.395 ( -3.728 8.043 0.000) 8.865 3.519 ( -4.239 -4.029 0.000) 5.848 3.572 ( 1.247 -0.260 -0.000) 1.274 3.596 ( 0.028 -0.354 -0.000) 0.355 3.644 ( 2.594 4.502 0.000) 5.195 3.695 ( -2.433 -2.660 -0.000) 3.605 3.824 ( 2.001 2.066 0.000) 2.877 3.887 ( 3.054 4.479 0.000) 5.421 3.973 ( 1.995 -5.918 -0.000) 6.245 4.136 ( -4.335 2.738 0.000) 5.128 4.634 ( 4.385 -0.023 -0.000) 4.385 4.808 ( 0.189 -0.204 -0.000) 0.279 4.880 ( -1.501 0.848 0.000) 1.724 5.265 ( 0.308 0.469 0.000) 0.561 6.692 ( 0.135 0.149 0.000) 0.201 7.056 ( 0.049 0.049 0.000) 0.070 ======================= Grid point 2 (3/46) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( 0.000 0.000 -0.000) 0.000 0.999 ( 0.000 0.000 0.000) 0.000 1.174 ( -0.000 -0.000 0.000) 0.000 1.206 ( 0.000 0.000 0.000) 0.000 1.608 ( 0.000 0.000 -0.000) 0.000 1.783 ( -0.000 -0.000 0.000) 0.000 1.797 ( -0.000 0.000 0.000) 0.000 1.851 ( 0.000 0.000 -0.000) 0.000 1.892 ( -0.000 0.000 0.000) 0.000 1.931 ( 0.000 0.000 -0.000) 0.000 2.005 ( 0.000 0.000 -0.000) 0.000 2.096 ( 0.000 -0.000 -0.000) 0.000 2.097 ( -0.000 0.000 0.000) 0.000 2.154 ( 0.000 0.000 0.000) 0.000 2.318 ( -0.000 -0.000 -0.000) 0.000 2.325 ( 0.000 0.000 -0.000) 0.000 2.355 ( 0.000 0.000 0.000) 0.000 2.383 ( -0.000 -0.000 -0.000) 0.000 2.439 ( 0.000 0.000 0.000) 0.000 2.524 ( 0.000 0.000 -0.000) 0.000 2.629 ( 0.000 0.000 0.000) 0.000 2.632 ( 0.000 0.000 -0.000) 0.000 2.641 ( 0.000 -0.000 -0.000) 0.000 2.777 ( 0.000 0.000 -0.000) 0.000 2.819 ( 0.000 0.000 0.000) 0.000 2.975 ( 0.000 0.000 0.000) 0.000 3.081 ( 0.000 0.000 0.000) 0.000 3.109 ( 0.000 -0.000 -0.000) 0.000 3.150 ( 0.000 0.000 0.000) 0.000 3.160 ( 0.000 -0.000 -0.000) 0.000 3.320 ( 0.000 0.000 -0.000) 0.000 3.375 ( 0.000 0.000 0.000) 0.000 3.460 ( 0.000 0.000 0.000) 0.000 3.529 ( -0.000 -0.000 -0.000) 0.000 3.576 ( 0.000 0.000 0.000) 0.000 3.583 ( -0.000 0.000 0.000) 0.000 3.587 ( 0.000 0.000 0.000) 0.000 3.730 ( 0.000 0.000 -0.000) 0.000 3.866 ( 0.000 0.000 -0.000) 0.000 3.923 ( 0.000 0.000 -0.000) 0.000 3.971 ( 0.000 0.000 0.000) 0.000 4.122 ( 0.000 0.000 -0.000) 0.000 4.627 ( 0.000 0.000 -0.000) 0.000 4.855 ( 0.000 0.000 -0.000) 0.000 4.871 ( -0.000 0.000 0.000) 0.000 5.271 ( 0.000 0.000 0.000) 0.000 6.696 ( 0.000 0.000 0.000) 0.000 7.057 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 5 (4/46) ======================= q-point: (-0.25 0.00 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( -1.926 -12.282 -10.105) 16.021 1.115 ( -3.707 -8.187 -9.747) 13.258 1.412 ( 6.629 2.754 -3.580) 8.022 1.486 ( 7.140 -0.632 -7.082) 10.077 1.656 ( -4.508 1.219 -1.983) 5.073 1.764 ( 0.767 -4.583 -1.032) 4.760 1.815 ( 0.722 2.736 1.433) 3.172 1.823 ( -3.488 3.032 -2.838) 5.424 1.889 ( -1.115 -1.892 -2.272) 3.161 1.992 ( 3.118 -0.695 -1.178) 3.404 2.017 ( -4.794 -1.048 -0.292) 4.916 2.166 ( 2.900 -3.481 6.002) 7.519 2.210 ( -1.380 1.340 -1.986) 2.765 2.247 ( -1.357 -2.308 0.018) 2.677 2.302 ( -3.116 -0.944 -4.428) 5.496 2.389 ( 3.039 3.078 -3.456) 5.537 2.431 ( 1.499 -0.226 4.473) 4.723 2.452 ( -4.084 3.230 -6.317) 8.187 2.532 ( 2.440 1.476 5.103) 5.846 2.571 ( -2.772 -0.849 2.474) 3.812 2.600 ( -2.420 -5.031 -0.376) 5.595 2.678 ( 1.394 0.765 -0.772) 1.767 2.756 ( 0.854 -0.386 -4.164) 4.269 2.781 ( 4.865 0.550 -1.498) 5.121 2.880 ( 3.981 1.645 -3.727) 5.696 2.883 ( 2.970 1.344 3.476) 4.766 2.897 ( 0.987 4.228 1.133) 4.487 3.037 ( -0.181 2.778 2.810) 3.956 3.112 ( -3.925 4.707 -2.385) 6.577 3.265 ( 1.707 -0.523 -1.754) 2.503 3.323 ( -1.204 -0.106 -2.152) 2.468 3.443 ( -1.777 3.389 -2.198) 4.413 3.512 ( 1.587 2.496 -2.805) 4.076 3.540 ( 1.294 -2.868 -3.244) 4.519 3.693 ( -5.450 4.742 -4.322) 8.418 3.756 ( -2.376 3.401 -4.866) 6.395 3.851 ( 3.181 -3.583 -3.455) 5.907 3.869 ( -0.804 0.337 -13.892) 13.919 3.975 ( -3.287 0.860 -4.223) 5.421 4.017 ( 0.515 -1.949 -5.840) 6.178 4.182 ( 1.764 -2.827 -3.871) 5.107 4.249 ( 1.496 -3.041 -2.628) 4.288 4.451 ( -0.013 2.726 2.121) 3.454 4.578 ( -3.239 1.997 4.405) 5.821 4.822 ( 4.700 -4.972 7.123) 9.877 4.967 ( -1.719 -1.912 11.084) 11.379 6.329 ( -0.071 0.002 17.277) 17.277 7.299 ( 0.034 -0.041 -9.260) 9.261 ======================= Grid point 6 (5/46) ======================= q-point: (-0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( -1.257 -7.819 -15.199) 17.139 0.889 ( 1.593 -10.330 -16.191) 19.272 1.324 ( -0.303 -7.988 -17.595) 19.326 1.578 ( 0.237 -1.044 -2.089) 2.347 1.589 ( -0.384 -1.493 -2.170) 2.662 1.774 ( -1.445 3.649 -4.022) 5.619 1.841 ( 2.363 2.000 -0.113) 3.098 1.871 ( 0.859 3.451 -2.888) 4.581 1.922 ( -2.348 1.984 1.495) 3.418 1.980 ( 1.982 1.038 1.592) 2.746 2.054 ( -1.150 3.846 -0.376) 4.032 2.117 ( -1.391 -0.857 4.012) 4.332 2.208 ( 1.329 -0.355 -2.031) 2.453 2.237 ( 1.008 -1.281 -3.322) 3.700 2.268 ( -0.370 0.051 -2.898) 2.922 2.325 ( -0.946 -3.316 -3.062) 4.611 2.404 ( -0.255 -6.151 0.161) 6.158 2.452 ( -0.370 0.263 4.447) 4.470 2.506 ( 0.966 -1.386 9.643) 9.790 2.518 ( -0.035 -3.250 2.672) 4.207 2.619 ( 1.481 3.237 0.526) 3.599 2.696 ( -1.970 -0.243 0.021) 1.985 2.763 ( 0.656 1.501 1.793) 2.429 2.809 ( 0.017 -1.780 -0.423) 1.830 2.967 ( -2.039 6.376 0.702) 6.731 2.987 ( -0.250 3.700 1.935) 4.183 3.027 ( 1.713 2.359 0.649) 2.987 3.152 ( -2.231 4.893 -3.363) 6.343 3.191 ( 4.241 5.176 -4.600) 8.120 3.298 ( -3.342 1.230 -4.316) 5.595 3.305 ( 2.043 -0.151 -3.396) 3.966 3.460 ( -0.396 -1.409 -3.875) 4.142 3.526 ( 0.505 1.241 0.212) 1.356 3.620 ( 0.893 3.515 -2.943) 4.671 3.668 ( -1.764 2.723 -4.088) 5.219 3.767 ( 0.720 0.291 -4.830) 4.892 3.812 ( -2.325 -4.238 -6.480) 8.084 3.859 ( 2.971 -1.673 -2.203) 4.060 3.911 ( -0.971 -2.475 -5.984) 6.548 4.031 ( 0.015 2.320 -5.905) 6.344 4.107 ( 0.262 -2.455 -3.866) 4.587 4.238 ( -0.855 -1.345 -2.130) 2.661 4.491 ( 1.144 1.922 -3.943) 4.533 4.601 ( -0.201 2.568 7.884) 8.294 4.798 ( -1.204 -3.233 6.272) 7.158 4.844 ( 0.860 -5.845 8.106) 10.030 6.327 ( -0.002 -0.033 17.232) 17.232 7.300 ( 0.000 0.050 -9.260) 9.260 ======================= Grid point 8 (6/46) ======================= q-point: (-0.25 0.00 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( 11.026 3.782 -9.054) 14.760 1.157 ( 9.598 1.171 -10.386) 14.190 1.431 ( -1.405 -8.327 -3.859) 9.285 1.440 ( -0.875 -3.685 -5.842) 6.963 1.657 ( -1.119 2.845 -4.190) 5.187 1.761 ( 4.663 2.775 -3.543) 6.481 1.795 ( -3.104 0.784 1.683) 3.617 1.841 ( -2.314 -1.059 -0.812) 2.671 1.924 ( -0.038 -2.292 2.270) 3.226 1.972 ( 1.922 2.259 -5.053) 5.859 2.046 ( 1.657 4.372 3.133) 5.628 2.122 ( 2.946 -3.402 0.168) 4.503 2.211 ( -0.922 1.521 -1.246) 2.171 2.235 ( -0.243 1.240 0.253) 1.289 2.297 ( 1.731 1.708 -3.615) 4.356 2.394 ( -1.248 -1.564 -1.143) 2.304 2.459 ( -1.174 0.743 -2.469) 2.833 2.481 ( -2.688 -2.271 1.785) 3.946 2.499 ( 0.510 2.361 1.713) 2.961 2.582 ( 0.527 2.761 2.927) 4.059 2.631 ( 3.615 -1.926 -2.237) 4.668 2.656 ( 1.112 0.073 0.013) 1.115 2.742 ( -0.367 -0.874 0.426) 1.040 2.781 ( -3.917 -4.012 -0.112) 5.608 2.839 ( 0.914 0.132 -4.824) 4.912 2.872 ( -2.350 -2.869 1.404) 3.966 2.925 ( -3.793 -3.787 1.150) 5.482 3.047 ( -0.557 0.098 0.353) 0.667 3.122 ( -6.615 1.178 -1.400) 6.863 3.286 ( -1.558 3.591 -0.975) 4.034 3.332 ( 2.449 -3.606 -1.042) 4.481 3.426 ( -2.549 1.493 -5.888) 6.588 3.491 ( -2.088 -0.112 -2.119) 2.977 3.568 ( 1.783 -2.837 -0.713) 3.425 3.679 ( -3.737 5.737 -2.988) 7.470 3.737 ( -3.846 3.711 -7.817) 9.469 3.841 ( 3.295 -2.193 -1.961) 4.418 3.878 ( -2.280 1.187 -15.321) 15.535 4.001 ( 2.779 2.796 -6.236) 7.378 4.026 ( -0.398 -2.263 -3.005) 3.783 4.149 ( 2.010 -0.046 -3.412) 3.960 4.248 ( 4.188 -1.869 -4.351) 6.321 4.474 ( -3.324 -1.355 3.971) 5.353 4.576 ( -1.996 3.990 3.616) 5.743 4.813 ( 5.402 -4.408 7.111) 9.959 4.970 ( 1.848 1.464 10.994) 11.244 6.329 ( -0.002 0.074 17.274) 17.274 7.299 ( 0.041 -0.035 -9.259) 9.260 ======================= Grid point 9 (7/46) ======================= q-point: (-0.50 0.00 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.362 ( -0.000 -0.000 0.000) 0.000 1.510 ( -0.000 0.000 -0.000) 0.000 1.529 ( -0.000 0.000 0.000) 0.000 1.614 ( 0.000 0.000 -0.000) 0.000 1.642 ( -0.000 -0.000 0.000) 0.000 1.712 ( -0.000 -0.000 0.000) 0.000 1.768 ( 0.000 0.000 0.000) 0.000 1.915 ( -0.000 -0.000 0.000) 0.000 1.936 ( -0.000 0.000 0.000) 0.000 1.982 ( 0.000 -0.000 0.000) 0.000 1.986 ( -0.000 0.000 -0.000) 0.000 2.148 ( 0.000 -0.000 0.000) 0.000 2.178 ( -0.000 -0.000 0.000) 0.000 2.179 ( -0.000 0.000 -0.000) 0.000 2.310 ( -0.000 -0.000 0.000) 0.000 2.397 ( -0.000 -0.000 0.000) 0.000 2.449 ( -0.000 -0.000 0.000) 0.000 2.459 ( -0.000 0.000 0.000) 0.000 2.512 ( -0.000 0.000 0.000) 0.000 2.549 ( -0.000 0.000 0.000) 0.000 2.593 ( -0.000 -0.000 0.000) 0.000 2.632 ( -0.000 0.000 0.000) 0.000 2.641 ( 0.000 -0.000 -0.000) 0.000 2.794 ( -0.000 0.000 0.000) 0.000 2.881 ( -0.000 -0.000 0.000) 0.000 2.914 ( 0.000 0.000 0.000) 0.000 3.027 ( -0.000 0.000 0.000) 0.000 3.187 ( -0.000 -0.000 0.000) 0.000 3.279 ( -0.000 -0.000 0.000) 0.000 3.281 ( 0.000 0.000 -0.000) 0.000 3.358 ( -0.000 0.000 0.000) 0.000 3.509 ( -0.000 -0.000 0.000) 0.000 3.554 ( -0.000 0.000 0.000) 0.000 3.650 ( -0.000 -0.000 0.000) 0.000 3.661 ( -0.000 0.000 0.000) 0.000 3.830 ( 0.000 0.000 0.000) 0.000 3.910 ( -0.000 -0.000 -0.000) 0.000 4.090 ( -0.000 0.000 -0.000) 0.000 4.127 ( -0.000 -0.000 0.000) 0.000 4.170 ( -0.000 0.000 0.000) 0.000 4.281 ( -0.000 -0.000 0.000) 0.000 4.358 ( -0.000 -0.000 -0.000) 0.000 4.401 ( -0.000 0.000 0.000) 0.000 4.581 ( -0.000 -0.000 0.000) 0.000 4.591 ( -0.000 -0.000 0.000) 0.000 5.331 ( 0.000 -0.000 0.000) 0.000 5.332 ( -0.000 0.000 -0.000) 0.000 7.544 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 11 (8/46) ======================= q-point: ( 0.50 0.00 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( 2.455 -2.605 2.797) 4.542 1.514 ( -0.717 0.444 8.052) 8.096 1.527 ( 0.379 -0.080 -3.994) 4.013 1.575 ( 0.935 0.839 5.068) 5.222 1.665 ( -2.519 -0.971 -2.995) 4.032 1.703 ( -0.690 2.040 3.021) 3.710 1.769 ( 5.723 -5.553 -3.726) 8.802 1.898 ( 0.676 -0.120 -4.950) 4.997 1.945 ( -0.348 -1.141 1.347) 1.800 1.975 ( -1.743 0.192 0.405) 1.800 2.040 ( 2.351 3.784 -1.144) 4.599 2.090 ( -1.344 -1.967 0.730) 2.492 2.184 ( 0.709 -0.072 2.766) 2.856 2.222 ( 0.466 2.657 -0.614) 2.767 2.303 ( -4.721 -1.080 -0.963) 4.938 2.416 ( -2.157 1.938 1.860) 3.445 2.435 ( 2.082 0.998 2.111) 3.129 2.459 ( -2.982 2.118 2.201) 4.268 2.509 ( 2.850 -2.439 2.823) 4.695 2.522 ( -1.301 -0.713 0.287) 1.511 2.583 ( 0.639 3.615 -2.058) 4.209 2.638 ( -1.528 0.484 0.182) 1.613 2.682 ( -1.966 -0.643 -0.951) 2.277 2.739 ( -0.182 -0.913 -3.109) 3.245 2.869 ( -2.569 5.724 -1.793) 6.525 2.963 ( 4.107 -2.236 -0.216) 4.681 3.027 ( -1.241 -2.678 -0.632) 3.019 3.187 ( 2.276 -2.454 -0.019) 3.347 3.252 ( 5.196 0.169 -2.281) 5.677 3.316 ( 1.348 -4.264 -1.759) 4.806 3.390 ( -1.742 -1.788 -0.222) 2.506 3.483 ( 0.529 0.856 1.594) 1.885 3.519 ( 1.577 -0.407 -0.766) 1.800 3.642 ( 0.789 -0.992 -4.273) 4.457 3.708 ( -0.778 0.472 -0.765) 1.189 3.780 ( -5.005 5.382 -2.429) 7.740 3.976 ( -1.732 0.700 -0.677) 1.987 4.047 ( -0.449 1.715 2.526) 3.086 4.064 ( -3.315 3.377 0.393) 4.748 4.264 ( 3.758 -0.285 2.671) 4.619 4.277 ( -0.922 -5.200 0.287) 5.289 4.342 ( 2.819 0.142 2.969) 4.096 4.397 ( 0.028 -0.765 -0.812) 1.116 4.583 ( -0.261 0.215 0.843) 0.908 4.587 ( -0.392 0.415 0.841) 1.016 5.324 ( -0.265 0.264 -29.216) 29.218 5.339 ( 0.326 -0.326 28.192) 28.196 7.544 ( 0.018 -0.018 0.026) 0.036 ======================= Grid point 19 (9/46) ======================= q-point: ( 0.19 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( 0.630 13.064 13.733) 18.964 0.590 ( -1.177 17.419 11.730) 21.034 0.901 ( 0.349 21.537 19.095) 28.785 1.543 ( -0.597 -3.004 2.902) 4.219 1.572 ( 0.299 -1.067 -0.710) 1.316 1.679 ( 0.860 0.018 2.906) 3.031 1.788 ( 0.661 -5.441 4.103) 6.846 1.819 ( -2.097 0.621 1.640) 2.733 1.865 ( 0.507 -0.288 5.769) 5.798 2.007 ( -0.711 -3.459 1.482) 3.830 2.018 ( 1.559 -1.230 2.775) 3.412 2.123 ( -1.393 5.894 5.186) 7.973 2.157 ( 0.766 -2.061 0.506) 2.256 2.190 ( 1.143 -1.255 -0.163) 1.705 2.267 ( -0.962 0.159 1.834) 2.076 2.345 ( -0.332 0.385 -9.801) 9.814 2.418 ( 0.499 6.898 -2.096) 7.227 2.501 ( 0.456 -2.090 -1.404) 2.559 2.520 ( -1.362 -1.734 4.754) 5.241 2.594 ( 0.330 -4.976 3.536) 6.114 2.671 ( -0.689 0.725 -1.464) 1.773 2.750 ( -0.610 -1.903 1.929) 2.777 2.767 ( 4.304 -2.901 -4.403) 6.806 2.830 ( -2.327 0.000 -5.708) 6.165 2.893 ( -0.301 -2.495 3.600) 4.390 3.030 ( 0.056 -3.150 -2.344) 3.927 3.088 ( 2.846 -4.195 2.382) 5.601 3.108 ( -2.921 -1.269 -4.591) 5.587 3.167 ( -2.182 -1.374 -1.752) 3.118 3.214 ( 1.563 -1.783 2.886) 3.735 3.242 ( 0.827 2.006 2.604) 3.390 3.359 ( -0.908 0.357 5.939) 6.019 3.514 ( -1.018 -5.523 0.072) 5.616 3.567 ( -0.367 -2.255 1.625) 2.803 3.583 ( 0.965 -0.257 6.582) 6.657 3.635 ( 1.685 -1.637 5.549) 6.026 3.679 ( -0.447 -4.488 5.597) 7.188 3.805 ( 0.588 -0.117 5.444) 5.477 3.810 ( -0.096 0.760 1.963) 2.107 3.920 ( 0.442 2.200 5.220) 5.682 4.047 ( -3.323 1.631 1.964) 4.191 4.204 ( 4.196 1.603 1.057) 4.615 4.490 ( -2.721 -0.859 -1.799) 3.373 4.748 ( 0.159 -3.303 -5.543) 6.454 4.905 ( 0.916 4.906 -3.771) 6.255 5.044 ( -0.293 9.212 -11.734) 14.921 6.598 ( 0.005 0.067 -8.794) 8.794 7.126 ( -0.001 -0.024 6.573) 6.573 ======================= Grid point 20 (10/46) ======================= q-point: ( 0.19 -0.06 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( 4.279 9.021 12.840) 16.265 0.955 ( 2.665 17.319 5.330) 18.315 1.322 ( -3.425 -0.110 3.727) 5.063 1.400 ( -13.464 -4.007 1.710) 14.152 1.590 ( 10.062 10.528 4.426) 15.221 1.655 ( 4.969 1.201 6.668) 8.402 1.772 ( -0.682 3.512 1.961) 4.079 1.815 ( 1.876 -1.803 -0.511) 2.652 1.891 ( -3.115 -2.973 -0.378) 4.323 2.000 ( 2.344 1.078 -0.496) 2.627 2.015 ( 3.646 0.433 0.646) 3.729 2.133 ( 0.127 -0.490 4.198) 4.229 2.206 ( -1.987 0.252 2.026) 2.849 2.218 ( 4.041 3.612 0.720) 5.468 2.260 ( -7.115 -3.499 1.170) 8.014 2.326 ( 4.135 2.002 4.765) 6.619 2.375 ( -1.776 -3.898 0.953) 4.388 2.438 ( -1.660 0.962 -2.658) 3.278 2.560 ( -0.674 0.898 1.331) 1.742 2.605 ( -5.382 -2.685 1.021) 6.100 2.621 ( -0.785 -2.117 1.270) 2.590 2.666 ( -0.137 1.252 2.388) 2.700 2.706 ( -4.330 -2.098 4.090) 6.315 2.752 ( -1.865 -1.006 -6.764) 7.088 2.782 ( -3.505 -2.302 1.305) 4.392 2.954 ( 1.752 -3.422 -2.753) 4.729 2.986 ( -0.749 -1.128 -4.186) 4.400 3.100 ( 0.726 -2.172 -1.651) 2.823 3.136 ( 1.895 -1.698 -1.807) 3.121 3.248 ( 3.460 -0.539 0.681) 3.567 3.295 ( 1.552 1.703 -0.594) 2.379 3.319 ( -0.650 0.124 9.026) 9.050 3.413 ( 2.235 -5.383 1.227) 5.956 3.511 ( -0.778 -1.918 -0.029) 2.070 3.559 ( 6.880 -8.274 6.102) 12.370 3.631 ( -2.832 1.927 4.047) 5.302 3.677 ( 2.152 -0.749 7.006) 7.367 3.844 ( 1.039 0.104 -0.085) 1.047 3.854 ( 1.628 1.742 7.123) 7.511 3.934 ( -0.969 0.070 2.259) 2.459 4.093 ( -3.104 6.952 4.086) 8.641 4.202 ( -5.024 2.322 1.710) 5.793 4.532 ( 4.550 -2.202 -4.349) 6.668 4.685 ( 3.170 -4.607 -4.405) 7.119 4.955 ( -6.130 7.345 -5.064) 10.825 5.174 ( 1.426 1.301 -8.141) 8.367 6.601 ( 0.137 0.002 -8.878) 8.879 7.127 ( -0.013 0.081 6.458) 6.458 ======================= Grid point 21 (11/46) ======================= q-point: ( 0.19 -0.06 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( -9.100 -4.389 12.909) 16.392 0.966 ( -17.380 -2.107 5.921) 18.481 1.327 ( -0.480 3.402 3.301) 4.764 1.392 ( 4.526 13.226 1.474) 14.056 1.570 ( -6.205 -8.218 3.255) 10.800 1.649 ( -5.270 -6.652 6.652) 10.783 1.798 ( -1.546 -2.234 0.963) 2.882 1.832 ( -1.576 2.668 -0.581) 3.153 1.902 ( 1.215 0.628 1.896) 2.338 1.960 ( 2.703 0.279 -0.936) 2.874 2.064 ( -0.689 -7.433 2.474) 7.864 2.111 ( -1.387 0.881 0.927) 1.887 2.131 ( 0.448 -0.352 4.213) 4.252 2.225 ( -2.653 -0.619 0.391) 2.752 2.273 ( 4.041 4.676 0.457) 6.197 2.348 ( 2.186 -1.239 2.900) 3.837 2.375 ( 0.504 1.313 3.076) 3.383 2.469 ( -2.430 1.733 1.060) 3.167 2.542 ( 4.537 5.379 1.342) 7.164 2.569 ( -3.773 -1.744 -0.780) 4.230 2.643 ( -2.617 -1.175 0.126) 2.871 2.700 ( 4.019 5.780 0.510) 7.058 2.711 ( 3.122 4.237 2.140) 5.681 2.729 ( 1.547 -0.386 0.079) 1.597 2.789 ( 0.997 4.522 -2.893) 5.460 2.960 ( 2.544 0.269 -3.848) 4.621 2.989 ( 2.568 -0.657 -2.926) 3.948 3.049 ( 1.125 -1.933 -1.285) 2.579 3.176 ( 2.339 -0.829 -0.975) 2.666 3.254 ( 2.121 -4.253 0.689) 4.802 3.284 ( -1.488 -2.287 4.251) 5.051 3.341 ( -0.074 1.492 -0.692) 1.646 3.433 ( 4.002 -0.219 2.073) 4.512 3.494 ( 1.256 0.773 6.325) 6.495 3.555 ( 6.203 -5.467 5.052) 9.690 3.596 ( 2.228 -3.481 3.746) 5.578 3.679 ( -0.915 0.010 5.493) 5.569 3.839 ( -0.468 -1.214 -0.353) 1.348 3.855 ( -1.934 -0.907 7.501) 7.800 3.967 ( -0.054 1.921 2.593) 3.228 4.098 ( -4.234 2.657 1.629) 5.257 4.160 ( -4.861 3.229 3.625) 6.870 4.567 ( 2.576 -2.005 -4.301) 5.400 4.678 ( 5.065 -4.223 -4.409) 7.933 4.947 ( -7.967 6.095 -5.223) 11.309 5.174 ( -1.249 -1.410 -7.960) 8.180 6.601 ( -0.004 -0.143 -8.876) 8.877 7.127 ( -0.080 0.014 6.458) 6.459 ======================= Grid point 23 (12/46) ======================= q-point: (-0.06 -0.06 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( -10.867 -11.122 -9.483) 18.213 0.685 ( -9.285 -8.106 -14.630) 19.130 1.121 ( -17.451 -17.923 -10.548) 27.148 1.485 ( 3.100 3.326 -6.288) 7.760 1.514 ( 5.971 6.332 1.010) 8.761 1.693 ( 2.488 -2.541 -5.148) 6.257 1.739 ( -1.505 3.208 -3.025) 4.659 1.826 ( -0.701 -0.356 -0.714) 1.062 1.924 ( -0.804 -0.604 -1.197) 1.563 2.013 ( 1.962 0.217 -0.597) 2.062 2.022 ( -2.231 -0.481 -2.694) 3.531 2.089 ( -0.165 -0.909 -1.927) 2.137 2.141 ( 1.087 0.377 -2.775) 3.004 2.199 ( -0.012 -1.732 -1.003) 2.001 2.303 ( -1.439 -0.152 -1.932) 2.414 2.351 ( -1.769 1.043 4.688) 5.118 2.421 ( 4.169 1.585 -2.409) 5.070 2.471 ( -3.338 -3.576 1.212) 5.040 2.501 ( 3.632 6.842 -4.033) 8.733 2.582 ( -1.205 -3.272 -1.100) 3.656 2.671 ( 5.280 2.634 -0.452) 5.918 2.696 ( -1.158 1.542 2.914) 3.494 2.745 ( 2.381 0.496 -3.037) 3.891 2.806 ( 0.805 2.929 6.864) 7.506 2.872 ( 5.393 4.936 -1.829) 7.536 3.008 ( 3.343 2.425 3.791) 5.606 3.029 ( 1.160 2.981 2.381) 3.988 3.101 ( 3.564 0.837 0.308) 3.674 3.199 ( -5.403 1.058 -1.349) 5.669 3.229 ( 1.084 -3.362 2.299) 4.214 3.264 ( -1.216 -1.119 -2.450) 2.956 3.332 ( 0.713 2.921 -6.947) 7.569 3.499 ( 2.236 1.731 -1.495) 3.199 3.531 ( 1.015 2.185 -0.160) 2.415 3.571 ( 2.100 -1.042 -7.787) 8.132 3.674 ( -1.270 2.192 -4.923) 5.536 3.676 ( 1.061 -2.665 -4.053) 4.965 3.817 ( -0.923 -1.711 -5.732) 6.053 3.834 ( -1.216 -1.461 -2.010) 2.766 3.957 ( 0.330 -4.904 -5.342) 7.259 3.993 ( -3.697 6.304 -2.096) 7.603 4.163 ( 3.694 -1.830 -2.458) 4.800 4.575 ( -4.005 -0.030 4.652) 6.139 4.745 ( 0.301 0.251 5.722) 5.735 4.847 ( 1.284 -0.619 3.096) 3.408 5.123 ( -4.266 -4.143 10.192) 11.801 6.600 ( -0.107 -0.117 8.851) 8.853 7.126 ( -0.013 -0.011 -6.519) 6.519 ======================= Grid point 24 (13/46) ======================= q-point: (-0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.381 ( 0.000 0.000 -18.805) 18.805 0.381 ( 0.000 0.000 -18.805) 18.805 0.668 ( 0.000 0.000 -30.534) 30.534 1.582 ( -0.000 -0.000 2.238) 2.238 1.582 ( -0.000 -0.000 2.238) 2.238 1.678 ( 0.000 0.000 -7.941) 7.941 1.811 ( 0.000 0.000 -3.562) 3.562 1.868 ( 0.000 0.000 -4.050) 4.050 1.868 ( 0.000 0.000 -4.050) 4.050 2.020 ( 0.000 0.000 -4.637) 4.637 2.049 ( 0.000 0.000 -5.960) 5.960 2.049 ( 0.000 0.000 -5.960) 5.960 2.214 ( 0.000 0.000 -0.641) 0.641 2.214 ( 0.000 0.000 -0.641) 0.641 2.240 ( -0.000 -0.000 5.620) 5.620 2.315 ( -0.000 -0.000 5.477) 5.477 2.345 ( -0.000 -0.000 6.958) 6.958 2.522 ( -0.000 -0.000 1.941) 1.941 2.522 ( -0.000 -0.000 1.941) 1.941 2.650 ( -0.000 -0.000 1.686) 1.686 2.746 ( -0.000 -0.000 0.262) 0.262 2.799 ( 0.000 0.000 -0.451) 0.451 2.799 ( 0.000 0.000 -0.451) 0.451 2.828 ( -0.000 -0.000 14.610) 14.610 2.858 ( 0.000 0.000 -12.838) 12.838 3.093 ( 0.000 0.000 -9.488) 9.488 3.105 ( -0.000 -0.000 4.643) 4.643 3.105 ( -0.000 -0.000 4.643) 4.643 3.170 ( -0.000 -0.000 2.233) 2.233 3.238 ( 0.000 0.000 -2.167) 2.167 3.238 ( 0.000 0.000 -2.167) 2.167 3.333 ( 0.000 0.000 -4.819) 4.819 3.578 ( 0.000 0.000 -8.820) 8.820 3.603 ( -0.000 -0.000 2.144) 2.144 3.625 ( 0.000 0.000 -3.120) 3.120 3.625 ( 0.000 0.000 -3.120) 3.120 3.679 ( -0.000 -0.000 0.392) 0.392 3.797 ( 0.000 0.000 -3.633) 3.633 3.797 ( 0.000 0.000 -3.633) 3.633 4.035 ( 0.000 0.000 -1.252) 1.252 4.035 ( 0.000 0.000 -1.252) 1.252 4.184 ( 0.000 0.000 -1.015) 1.015 4.507 ( -0.000 -0.000 2.136) 2.136 4.781 ( -0.000 -0.000 5.776) 5.776 4.854 ( -0.000 -0.000 3.101) 3.101 4.854 ( -0.000 -0.000 3.101) 3.101 6.597 ( -0.000 -0.000 8.775) 8.775 7.127 ( 0.000 0.000 -6.611) 6.611 ======================= Grid point 26 (14/46) ======================= q-point: (-0.06 -0.06 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 0.000 0.000 -13.040) 13.040 1.044 ( -0.000 -0.000 -4.199) 4.199 1.198 ( 0.000 0.000 -2.429) 2.429 1.271 ( 0.000 0.000 -5.275) 5.275 1.683 ( 0.000 0.000 -5.405) 5.405 1.755 ( 0.000 -0.000 2.002) 2.002 1.821 ( 0.000 0.000 -1.779) 1.779 1.824 ( 0.000 0.000 0.070) 0.070 1.892 ( 0.000 0.000 0.933) 0.933 1.906 ( -0.000 -0.000 0.988) 0.988 2.090 ( 0.000 0.000 0.467) 0.467 2.124 ( 0.000 0.000 -7.574) 7.574 2.141 ( 0.000 0.000 -6.513) 6.513 2.205 ( 0.000 0.000 -1.848) 1.848 2.295 ( 0.000 0.000 -1.193) 1.193 2.357 ( -0.000 -0.000 3.410) 3.410 2.375 ( -0.000 -0.000 -0.517) 0.517 2.432 ( 0.000 -0.000 -7.720) 7.720 2.485 ( 0.000 0.000 0.248) 0.248 2.555 ( 0.000 0.000 -7.279) 7.279 2.603 ( 0.000 0.000 1.166) 1.166 2.671 ( -0.000 -0.000 -2.673) 2.673 2.678 ( 0.000 0.000 -3.690) 3.690 2.723 ( -0.000 0.000 7.216) 7.216 2.753 ( 0.000 -0.000 1.661) 1.661 2.950 ( 0.000 0.000 3.482) 3.482 2.997 ( -0.000 0.000 6.628) 6.628 3.104 ( 0.000 0.000 0.301) 0.301 3.163 ( 0.000 -0.000 -1.394) 1.394 3.289 ( 0.000 0.000 -4.812) 4.812 3.306 ( 0.000 0.000 1.658) 1.658 3.326 ( -0.000 0.000 0.105) 0.105 3.430 ( 0.000 0.000 -3.331) 3.331 3.495 ( -0.000 0.000 2.424) 2.424 3.591 ( 0.000 -0.000 -4.891) 4.891 3.680 ( 2.024 -1.549 -6.792) 7.255 3.680 ( -2.024 1.549 -5.630) 6.180 3.852 ( 0.000 0.000 -1.827) 1.827 3.869 ( 0.000 0.000 -5.747) 5.747 3.946 ( 0.000 0.000 -2.255) 2.255 4.037 ( 0.000 0.000 -5.525) 5.525 4.143 ( 0.000 0.000 -1.984) 1.984 4.569 ( -0.000 0.000 5.023) 5.023 4.782 ( 0.000 0.000 6.358) 6.358 4.838 ( 0.000 -0.000 3.094) 3.094 5.188 ( 0.000 0.000 7.547) 7.547 6.603 ( 0.000 0.000 8.916) 8.916 7.127 ( 0.000 0.000 -6.442) 6.442 ======================= Grid point 28 (15/46) ======================= q-point: (-0.31 -0.06 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( 5.211 1.827 -6.865) 8.810 1.341 ( 4.007 -0.611 -8.429) 9.353 1.516 ( 0.966 -6.060 -4.919) 7.864 1.586 ( 0.721 2.146 -7.116) 7.467 1.674 ( -0.728 -1.171 5.671) 5.837 1.719 ( -1.256 -2.536 2.159) 3.559 1.781 ( -0.341 -2.331 3.248) 4.012 1.865 ( -2.927 3.220 -4.875) 6.535 1.920 ( -0.172 -0.204 4.449) 4.457 1.954 ( 0.333 2.673 -3.694) 4.571 2.097 ( 1.585 -0.157 3.347) 3.706 2.113 ( 1.344 -2.540 -1.445) 3.216 2.227 ( 0.468 0.297 -0.491) 0.741 2.234 ( 0.140 2.469 0.775) 2.591 2.335 ( 1.948 0.894 -2.059) 2.973 2.357 ( 0.154 -0.412 -0.897) 0.999 2.400 ( -0.127 2.603 3.484) 4.351 2.496 ( 0.585 -0.995 -1.482) 1.878 2.499 ( 1.220 3.763 0.743) 4.025 2.550 ( -0.962 -1.047 4.080) 4.321 2.617 ( 0.530 4.618 -0.326) 4.660 2.679 ( 2.106 -2.685 -0.764) 3.497 2.707 ( 0.041 0.701 1.539) 1.692 2.787 ( -2.678 -2.436 4.122) 5.486 2.829 ( -3.976 -1.477 -2.955) 5.169 2.935 ( -1.288 0.485 -1.675) 2.168 2.972 ( 1.516 -0.285 -4.585) 4.837 3.107 ( 0.210 -2.443 -4.677) 5.281 3.184 ( -5.952 -2.486 -2.993) 7.111 3.309 ( 0.891 1.431 -1.725) 2.412 3.337 ( -0.700 -1.566 0.732) 1.865 3.502 ( 0.449 -0.407 0.829) 1.027 3.529 ( 0.377 -0.948 -1.710) 1.992 3.574 ( -3.204 -2.863 -2.468) 4.955 3.701 ( -1.189 3.699 -0.046) 3.886 3.840 ( -3.817 5.771 -2.704) 7.429 3.910 ( 0.367 -0.167 -4.161) 4.180 4.048 ( 3.386 1.421 -1.419) 3.937 4.102 ( -3.892 0.893 -4.747) 6.203 4.170 ( 6.440 -2.645 -4.322) 8.194 4.236 ( 1.330 -1.500 -4.685) 5.096 4.300 ( 1.352 1.393 0.725) 2.073 4.403 ( -2.080 -1.295 1.934) 3.121 4.644 ( 0.349 -0.120 2.001) 2.035 4.712 ( 2.487 1.497 3.282) 4.382 4.795 ( -0.918 -1.649 -11.042) 11.202 5.892 ( 0.061 0.034 24.530) 24.530 7.472 ( 0.025 -0.025 -6.556) 6.556 ======================= Grid point 29 (16/46) ======================= q-point: (-0.31 -0.06 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.283 ( -1.037 -4.240 -6.350) 7.706 1.339 ( -0.576 -6.599 -11.187) 13.001 1.468 ( 4.009 0.999 -2.570) 4.866 1.618 ( 0.087 0.403 -1.407) 1.466 1.698 ( 2.342 0.720 -3.730) 4.463 1.719 ( 1.320 -2.201 3.582) 4.407 1.759 ( 2.417 2.321 2.040) 3.923 1.845 ( -2.290 3.227 0.881) 4.054 1.916 ( -1.393 0.269 -1.032) 1.754 2.006 ( -2.082 -0.892 2.417) 3.312 2.055 ( 1.403 -3.145 0.159) 3.448 2.125 ( -0.064 -0.884 -4.055) 4.151 2.206 ( 1.164 1.260 2.570) 3.089 2.271 ( -1.288 1.018 -0.241) 1.659 2.310 ( -2.100 -1.167 2.578) 3.524 2.358 ( -1.179 -2.390 -2.311) 3.528 2.427 ( -0.326 -0.440 -0.454) 0.711 2.464 ( -0.315 0.137 2.164) 2.191 2.499 ( -1.811 0.343 2.171) 2.848 2.550 ( -2.549 -1.982 -2.096) 3.850 2.614 ( -0.836 -0.357 -0.381) 0.985 2.680 ( -0.108 -1.416 0.360) 1.465 2.750 ( 0.855 3.496 6.243) 7.206 2.775 ( 2.776 1.321 1.520) 3.429 2.845 ( 3.285 0.965 -2.651) 4.331 2.922 ( -4.295 -2.134 -2.791) 5.549 2.963 ( 2.586 3.927 -3.495) 5.858 3.107 ( 3.227 0.166 -6.102) 6.905 3.169 ( -1.167 2.884 -2.559) 4.028 3.290 ( 2.261 0.863 -0.647) 2.505 3.361 ( -0.086 1.038 -0.898) 1.375 3.477 ( -0.142 0.039 -1.032) 1.042 3.534 ( 0.937 -0.890 1.063) 1.673 3.586 ( 2.576 2.534 -2.694) 4.507 3.730 ( -2.709 2.448 -0.099) 3.652 3.847 ( -6.944 4.434 -3.260) 8.861 3.886 ( 1.973 -2.601 -2.343) 4.019 4.053 ( -2.589 0.196 -3.820) 4.619 4.118 ( -1.516 1.662 -5.253) 5.714 4.138 ( 3.198 -6.634 -2.720) 7.850 4.252 ( 2.869 -0.937 -3.396) 4.543 4.286 ( -2.308 -1.984 -0.826) 3.154 4.413 ( 1.503 1.866 2.488) 3.454 4.642 ( -0.002 -0.459 0.550) 0.717 4.713 ( -1.471 -2.399 5.018) 5.754 4.795 ( 1.645 0.913 -11.597) 11.748 5.892 ( -0.033 -0.061 24.530) 24.531 7.472 ( 0.025 -0.025 -6.556) 6.556 ======================= Grid point 30 (17/46) ======================= q-point: (-0.31 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( -0.849 -1.550 -15.047) 15.150 1.228 ( 0.874 -5.170 -15.724) 16.575 1.514 ( 0.688 -1.026 -2.239) 2.557 1.623 ( -2.420 -0.188 -0.818) 2.562 1.651 ( 1.443 -3.181 -2.510) 4.301 1.697 ( 0.108 -0.516 7.301) 7.320 1.863 ( 0.306 2.808 -1.293) 3.107 1.912 ( 0.495 0.134 -1.580) 1.661 1.932 ( -1.115 5.425 -1.543) 5.749 2.032 ( -0.893 6.633 2.224) 7.053 2.045 ( 1.591 0.337 -1.011) 1.915 2.112 ( 1.816 -2.957 -7.111) 7.913 2.198 ( -2.642 -2.031 2.916) 4.428 2.225 ( -1.037 0.024 4.616) 4.731 2.268 ( 0.121 -2.347 3.941) 4.589 2.316 ( 2.709 -1.814 1.036) 3.421 2.370 ( -1.689 -2.164 -4.500) 5.271 2.408 ( 0.296 -6.126 1.238) 6.257 2.457 ( -1.266 1.063 -0.525) 1.734 2.488 ( 1.896 -1.375 -0.860) 2.495 2.620 ( 0.027 0.440 -0.166) 0.471 2.671 ( 0.375 -1.295 1.762) 2.219 2.750 ( -2.862 0.066 0.795) 2.971 2.815 ( 1.675 -4.096 0.045) 4.425 2.862 ( 0.414 2.215 7.081) 7.431 2.973 ( -0.125 6.951 -0.711) 6.988 3.052 ( -0.182 1.302 -1.362) 1.893 3.222 ( -2.262 5.649 -2.141) 6.450 3.268 ( 5.064 4.725 -2.553) 7.381 3.353 ( -0.234 0.858 -0.995) 1.335 3.364 ( -2.886 3.212 -1.544) 4.586 3.496 ( 0.282 -1.068 1.164) 1.604 3.525 ( 1.042 -1.509 -1.455) 2.341 3.682 ( 0.260 3.941 -2.132) 4.488 3.715 ( -1.972 2.494 0.710) 3.258 3.810 ( 0.377 -2.796 0.969) 2.983 3.892 ( 1.691 0.067 -2.345) 2.892 3.927 ( -1.618 -3.626 -5.019) 6.400 4.025 ( 0.538 -7.987 -3.347) 8.677 4.172 ( 0.661 2.622 -6.404) 6.951 4.212 ( -0.942 -1.363 -6.279) 6.494 4.290 ( 0.340 -0.062 -3.003) 3.022 4.451 ( -0.164 1.154 5.593) 5.713 4.639 ( 0.223 0.448 2.084) 2.143 4.662 ( -0.171 -1.517 6.206) 6.391 4.813 ( 0.011 -0.255 -17.705) 17.707 5.890 ( -0.001 -0.074 24.684) 24.684 7.472 ( 0.000 0.011 -6.547) 6.547 ======================= Grid point 32 (18/46) ======================= q-point: ( 0.44 -0.06 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( -2.922 3.348 3.052) 5.391 1.423 ( -5.147 1.328 4.576) 7.014 1.522 ( -0.578 6.238 5.288) 8.198 1.631 ( -1.327 0.653 2.089) 2.559 1.674 ( -1.375 -0.062 2.100) 2.511 1.714 ( -1.829 0.755 -2.468) 3.163 1.777 ( 4.216 -3.162 2.228) 5.722 1.789 ( -0.321 1.189 -2.132) 2.462 1.909 ( 1.437 -0.624 0.469) 1.635 2.025 ( -5.641 -3.763 -2.636) 7.275 2.082 ( 3.126 2.835 -2.711) 5.016 2.119 ( 0.333 1.762 -1.613) 2.412 2.225 ( 0.732 -2.433 0.716) 2.640 2.245 ( -0.516 2.438 2.124) 3.275 2.331 ( 0.834 0.251 -3.354) 3.465 2.368 ( -0.012 -0.442 1.892) 1.943 2.411 ( -0.805 -1.693 -0.188) 1.884 2.461 ( 3.009 -1.962 1.760) 4.000 2.506 ( 0.508 2.528 -0.351) 2.603 2.560 ( -2.234 -0.819 0.228) 2.390 2.613 ( 0.011 -4.304 -3.958) 5.847 2.643 ( 3.974 2.621 1.801) 5.090 2.727 ( -0.939 -0.958 -3.462) 3.713 2.752 ( 0.662 -1.249 -5.270) 5.456 2.823 ( 1.599 -3.114 2.065) 4.064 2.918 ( -2.111 -0.268 3.911) 4.452 2.967 ( 2.387 2.203 5.017) 5.977 3.121 ( -2.152 2.040 6.258) 6.925 3.169 ( -3.164 3.147 4.883) 6.615 3.278 ( -0.286 -0.391 1.780) 1.845 3.378 ( 0.611 0.883 0.775) 1.324 3.481 ( 0.842 0.666 2.845) 3.041 3.530 ( -0.196 -1.609 4.177) 4.481 3.561 ( -0.770 0.598 -3.082) 3.232 3.663 ( 3.615 -4.657 3.190) 6.703 3.710 ( 6.196 -6.181 3.433) 9.401 3.959 ( -2.239 2.296 0.981) 3.354 4.031 ( 2.011 -1.145 2.612) 3.490 4.082 ( 0.200 -1.592 1.019) 1.901 4.238 ( -0.766 3.673 3.454) 5.100 4.276 ( -2.687 1.231 5.479) 6.225 4.326 ( -0.666 0.812 1.796) 2.081 4.376 ( 0.355 -1.145 0.336) 1.245 4.664 ( -1.579 1.626 1.462) 2.697 4.745 ( -0.054 0.093 -11.331) 11.331 4.784 ( -0.332 0.338 11.255) 11.265 5.893 ( -0.021 0.020 -24.378) 24.378 7.473 ( -0.044 0.044 6.533) 6.533 ======================= Grid point 34 (19/46) ======================= q-point: ( 0.44 -0.06 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( -5.937 0.812 8.832) 10.673 1.351 ( -6.590 -0.394 9.782) 11.801 1.533 ( -1.766 -2.346 3.016) 4.210 1.613 ( 0.397 1.479 -0.971) 1.813 1.705 ( -1.558 2.161 -2.381) 3.573 1.737 ( -1.215 -0.167 -0.966) 1.561 1.792 ( 3.349 -3.234 0.956) 4.753 1.851 ( 3.808 1.935 0.911) 4.368 1.888 ( 0.590 -0.926 4.230) 4.370 1.944 ( 0.909 1.676 -1.904) 2.695 2.083 ( -3.082 -1.554 -2.452) 4.234 2.164 ( -1.859 -2.266 3.574) 4.622 2.194 ( 1.411 3.700 -1.668) 4.297 2.245 ( -0.395 0.294 -3.586) 3.620 2.305 ( 0.093 -2.052 0.815) 2.210 2.340 ( -3.545 -0.302 0.464) 3.588 2.410 ( -0.644 2.751 0.763) 2.926 2.448 ( 0.048 -0.881 0.529) 1.029 2.491 ( -1.810 -0.399 -1.157) 2.185 2.527 ( -1.855 -2.001 -1.063) 2.928 2.596 ( 0.673 1.504 1.151) 2.010 2.691 ( -0.275 -0.865 -2.347) 2.516 2.753 ( 1.118 2.517 -5.049) 5.751 2.809 ( 2.693 -0.260 -1.687) 3.188 2.843 ( 3.415 1.205 1.604) 3.961 2.898 ( -0.885 -2.092 1.919) 2.973 2.984 ( 3.310 0.394 3.425) 4.780 3.149 ( 1.450 0.962 3.423) 3.840 3.208 ( 1.133 -4.765 4.868) 6.906 3.296 ( 2.398 4.502 0.557) 5.131 3.337 ( 0.350 -1.663 1.402) 2.203 3.507 ( 0.023 -1.263 1.326) 1.831 3.551 ( -0.510 0.158 0.367) 0.647 3.617 ( 2.734 -0.342 1.939) 3.369 3.661 ( 2.816 2.306 0.904) 3.750 3.757 ( 6.690 0.046 4.555) 8.093 3.935 ( -3.773 -0.109 -0.617) 3.825 4.011 ( -3.478 -0.243 4.359) 5.582 4.096 ( 3.713 0.106 3.639) 5.200 4.188 ( -6.488 -1.089 3.734) 7.564 4.253 ( -2.759 0.988 3.983) 4.945 4.287 ( 0.192 -0.652 1.827) 1.950 4.422 ( 1.856 0.513 -2.264) 2.972 4.643 ( -1.189 -0.151 3.031) 3.260 4.698 ( -2.005 0.043 -8.158) 8.401 4.812 ( 0.413 -0.020 10.600) 10.608 5.892 ( -0.086 0.002 -24.510) 24.510 7.473 ( -0.034 -0.000 6.548) 6.548 ======================= Grid point 35 (20/46) ======================= q-point: ( 0.44 -0.06 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( -3.310 0.762 12.448) 12.903 1.248 ( -2.082 4.603 14.105) 14.982 1.512 ( 2.521 -0.206 0.948) 2.701 1.598 ( -2.321 -1.430 5.500) 6.139 1.682 ( 1.077 0.014 -6.853) 6.937 1.704 ( -2.312 2.209 0.504) 3.237 1.842 ( 5.772 -4.442 -1.540) 7.444 1.884 ( -0.248 -1.174 1.299) 1.768 1.915 ( -0.063 0.803 0.544) 0.972 2.011 ( -0.144 -3.423 -2.026) 3.981 2.056 ( 4.689 1.642 1.263) 5.126 2.082 ( -1.259 0.525 5.377) 5.547 2.221 ( -1.284 -0.205 -5.227) 5.386 2.237 ( -4.239 0.053 2.816) 5.089 2.284 ( -1.340 2.547 -1.601) 3.294 2.327 ( 0.851 2.455 1.773) 3.145 2.406 ( -2.695 0.524 -3.235) 4.243 2.452 ( -1.838 2.816 -0.974) 3.501 2.477 ( -3.207 1.684 0.551) 3.664 2.516 ( -0.887 3.856 0.383) 3.975 2.619 ( 2.454 -0.277 -0.297) 2.487 2.635 ( -1.891 -0.688 0.349) 2.043 2.752 ( -1.328 -3.040 -1.925) 3.836 2.827 ( 2.660 -1.036 -5.823) 6.485 2.869 ( -2.090 4.045 1.846) 4.913 2.948 ( 4.736 -4.222 0.688) 6.382 3.005 ( 1.492 -3.065 2.267) 4.094 3.153 ( 4.197 -4.931 2.875) 7.085 3.254 ( 5.317 1.608 1.400) 5.728 3.305 ( 0.895 -4.745 2.844) 5.603 3.394 ( -0.741 -1.444 0.492) 1.696 3.487 ( 0.874 0.307 -1.367) 1.651 3.517 ( 0.638 0.515 0.895) 1.214 3.644 ( 3.152 -3.299 3.553) 5.783 3.742 ( -2.607 -2.669 -2.051) 4.257 3.796 ( -0.599 3.519 0.748) 3.647 3.945 ( 0.888 4.809 4.397) 6.576 3.988 ( -7.649 -2.202 2.296) 8.284 4.031 ( -1.250 6.564 3.952) 7.763 4.156 ( 2.032 -1.120 6.925) 7.304 4.222 ( -1.811 -0.078 4.403) 4.761 4.283 ( 0.876 0.210 1.927) 2.127 4.440 ( 0.932 -1.404 -4.655) 4.950 4.644 ( 0.289 0.144 -4.958) 4.969 4.671 ( -1.597 1.287 -1.594) 2.597 4.809 ( 0.454 -0.424 15.161) 15.174 5.891 ( -0.067 0.066 -24.646) 24.646 7.472 ( 0.012 -0.012 6.556) 6.556 ======================= Grid point 37 (21/46) ======================= q-point: ( 0.38 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( 0.748 11.270 10.214) 15.228 1.135 ( -1.853 13.773 10.198) 17.238 1.444 ( 0.655 3.297 6.370) 7.203 1.597 ( 3.202 -0.846 2.958) 4.440 1.626 ( -3.012 1.704 3.976) 5.271 1.732 ( 3.152 -1.112 2.966) 4.469 1.788 ( -0.331 -2.349 4.415) 5.012 1.838 ( -4.735 2.201 -0.304) 5.230 1.867 ( 0.666 -1.612 -1.437) 2.260 1.960 ( 0.934 -0.835 -0.525) 1.358 2.036 ( -0.192 1.753 1.682) 2.437 2.166 ( 0.887 1.847 -0.813) 2.204 2.209 ( 1.380 0.842 0.057) 1.618 2.245 ( 1.591 -1.554 2.097) 3.057 2.290 ( -3.829 2.921 -0.715) 4.868 2.348 ( 2.030 -1.809 5.310) 5.965 2.436 ( -0.309 0.028 -1.423) 1.456 2.483 ( -3.349 -0.364 -5.019) 6.044 2.523 ( 2.008 -1.381 -1.370) 2.796 2.545 ( 0.885 -0.098 0.419) 0.984 2.598 ( -2.194 4.109 -3.281) 5.697 2.719 ( -1.700 -2.428 -0.545) 3.014 2.739 ( 2.785 2.668 3.042) 4.912 2.835 ( -0.339 0.365 2.195) 2.251 2.855 ( 2.905 -3.900 -2.063) 5.282 2.914 ( 0.756 -3.336 -2.474) 4.222 2.947 ( -1.085 -4.959 -2.308) 5.576 3.062 ( -0.950 -3.667 4.375) 5.787 3.105 ( -2.295 -3.275 2.913) 4.947 3.256 ( 3.220 -2.250 3.148) 5.034 3.307 ( -2.745 -0.319 2.047) 3.439 3.449 ( -1.180 -2.323 3.197) 4.124 3.501 ( 2.730 -2.500 5.254) 6.427 3.564 ( -2.347 -3.802 3.103) 5.440 3.622 ( 1.127 -1.219 2.382) 2.903 3.717 ( 1.237 -1.909 0.119) 2.278 3.855 ( -0.286 -1.453 18.614) 18.672 3.901 ( 3.637 1.268 5.637) 6.827 3.933 ( -3.965 4.074 3.616) 6.738 4.041 ( -1.144 0.286 3.805) 3.984 4.172 ( 2.270 3.539 2.885) 5.099 4.266 ( -0.277 1.451 1.158) 1.877 4.469 ( -1.673 -0.921 1.149) 2.229 4.542 ( 0.620 -2.145 -5.123) 5.589 4.879 ( 0.736 4.646 -8.434) 9.657 4.939 ( -0.490 3.557 -10.422) 11.023 6.328 ( 0.004 -0.001 -17.243) 17.243 7.300 ( -0.001 0.052 9.261) 9.261 ======================= Grid point 38 (22/46) ======================= q-point: ( 0.38 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( -2.283 3.170 9.967) 10.705 1.320 ( -7.157 5.665 4.501) 10.177 1.428 ( -2.263 7.692 3.697) 8.829 1.509 ( -7.640 1.781 6.858) 10.420 1.611 ( 3.115 -2.726 3.848) 5.652 1.730 ( 3.470 -2.620 -0.795) 4.420 1.776 ( 0.973 -1.684 -0.322) 1.971 1.863 ( -2.391 1.586 -2.814) 4.019 1.920 ( 0.271 1.072 -1.742) 2.064 2.035 ( -2.627 0.805 4.729) 5.469 2.059 ( 2.633 3.345 3.430) 5.467 2.159 ( -3.659 -0.839 -4.195) 5.629 2.189 ( 0.698 -1.126 0.694) 1.496 2.241 ( -0.484 -3.332 -2.344) 4.102 2.303 ( 2.299 -0.628 4.087) 4.731 2.378 ( -0.205 1.828 5.281) 5.592 2.408 ( 2.043 0.216 3.698) 4.230 2.436 ( 3.052 -2.529 1.234) 4.151 2.512 ( -1.612 1.322 -7.822) 8.095 2.554 ( 2.739 -3.269 -1.413) 4.493 2.654 ( 0.254 1.036 -0.235) 1.093 2.692 ( -1.563 2.332 0.500) 2.852 2.777 ( -3.192 0.448 1.593) 3.595 2.783 ( -2.520 0.236 2.015) 3.235 2.834 ( 0.271 -1.007 -2.580) 2.783 2.861 ( 0.866 -0.854 3.416) 3.626 2.886 ( 0.157 1.036 -3.777) 3.919 3.014 ( 2.556 1.917 0.882) 3.314 3.061 ( -1.676 -0.267 3.608) 3.987 3.227 ( 2.277 -3.977 3.047) 5.503 3.358 ( 2.309 2.129 2.154) 3.808 3.390 ( 1.449 -2.674 4.753) 5.643 3.450 ( 1.054 -3.069 3.500) 4.773 3.517 ( 7.035 -6.413 6.764) 11.678 3.619 ( 0.414 -0.607 1.888) 2.026 3.728 ( -1.864 0.984 -3.820) 4.363 3.832 ( 1.871 -1.943 21.532) 21.700 3.912 ( -3.992 1.991 4.412) 6.274 3.991 ( 2.576 1.686 3.540) 4.691 4.031 ( -0.138 -0.859 6.668) 6.725 4.194 ( -2.866 0.526 1.629) 3.339 4.315 ( -0.020 1.413 1.319) 1.933 4.404 ( 2.224 -2.042 -3.343) 4.505 4.563 ( -0.738 0.761 -0.686) 1.263 4.913 ( -4.193 3.882 -9.320) 10.932 4.987 ( -0.071 0.253 -11.218) 11.221 6.328 ( 0.053 -0.057 -17.252) 17.252 7.300 ( -0.068 0.069 9.235) 9.235 ======================= Grid point 41 (23/46) ======================= q-point: ( 0.38 -0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( -6.939 5.569 14.327) 16.865 0.968 ( -6.233 8.516 13.127) 16.843 1.399 ( -5.551 4.793 12.408) 14.413 1.514 ( 4.108 -4.573 1.279) 6.279 1.613 ( -2.267 2.128 6.204) 6.939 1.761 ( 1.925 -3.375 0.440) 3.910 1.828 ( -0.339 2.083 5.745) 6.120 1.850 ( 1.557 -0.656 1.130) 2.033 1.934 ( 2.323 -2.152 -2.864) 4.270 1.995 ( 0.567 0.470 -0.484) 0.881 2.037 ( 2.549 -0.312 -0.082) 2.569 2.071 ( -3.356 -2.227 -3.463) 5.312 2.213 ( -0.197 1.989 -0.594) 2.085 2.223 ( 0.188 0.124 2.900) 2.909 2.276 ( -1.504 0.241 4.197) 4.464 2.414 ( -0.764 2.858 -0.665) 3.032 2.422 ( -2.730 1.068 0.666) 3.006 2.466 ( -3.935 1.660 0.122) 4.272 2.519 ( 0.197 3.033 -5.797) 6.546 2.534 ( -1.542 0.940 -3.802) 4.209 2.604 ( 5.211 -0.400 0.247) 5.233 2.656 ( -2.063 -2.925 -0.923) 3.696 2.776 ( 0.265 -0.694 -0.266) 0.789 2.800 ( 1.016 0.515 2.001) 2.302 2.919 ( 2.861 -7.346 1.575) 8.039 2.941 ( 3.715 -3.850 -1.611) 5.587 2.990 ( 4.462 -1.810 -2.143) 5.271 3.090 ( 3.028 -4.056 1.813) 5.377 3.212 ( 4.230 3.018 2.304) 5.684 3.244 ( -0.567 -3.340 1.934) 3.901 3.344 ( 0.303 0.142 3.973) 3.987 3.463 ( -2.145 -0.633 4.855) 5.345 3.512 ( 1.973 -0.320 -0.368) 2.032 3.566 ( 3.044 -2.412 2.984) 4.897 3.731 ( -3.306 -2.123 3.563) 5.304 3.764 ( 1.439 3.784 3.101) 5.099 3.818 ( -3.909 -1.970 9.888) 10.813 3.870 ( 3.201 3.002 4.961) 6.624 3.941 ( -4.312 2.792 4.352) 6.732 4.039 ( 2.021 -1.078 3.988) 4.599 4.095 ( -2.399 1.815 6.632) 7.282 4.229 ( -0.247 -1.231 3.479) 3.699 4.506 ( 1.767 0.668 -0.225) 1.902 4.600 ( -0.295 -0.039 -6.920) 6.926 4.758 ( -0.350 -0.949 -5.207) 5.305 4.912 ( -3.680 4.083 -9.863) 11.291 6.328 ( -0.056 0.052 -17.256) 17.256 7.299 ( 0.032 -0.031 9.271) 9.272 ======================= Grid point 42 (24/46) ======================= q-point: ( 0.12 -0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.338 ( -16.829 0.041 0.000) 16.829 0.456 ( -23.113 -0.436 0.000) 23.117 0.693 ( -34.852 0.185 0.000) 34.852 1.477 ( 4.978 -0.789 -0.000) 5.040 1.593 ( 3.629 1.864 -0.000) 4.079 1.689 ( -3.758 -1.165 0.000) 3.934 1.729 ( 4.177 -1.244 -0.000) 4.358 1.772 ( 3.195 1.807 -0.000) 3.671 1.803 ( -2.540 -0.579 0.000) 2.605 1.964 ( 1.428 -0.370 -0.000) 1.475 1.978 ( 0.035 0.355 0.000) 0.357 2.067 ( -7.440 -0.877 0.000) 7.491 2.149 ( 4.534 0.142 -0.000) 4.536 2.219 ( 0.156 -0.092 -0.000) 0.181 2.266 ( 0.522 0.788 0.000) 0.945 2.291 ( 0.774 0.198 -0.000) 0.799 2.433 ( -4.978 -0.094 0.000) 4.979 2.508 ( 3.170 0.446 -0.000) 3.201 2.538 ( -2.962 -0.154 0.000) 2.966 2.567 ( -0.214 0.252 0.000) 0.331 2.677 ( 0.028 -1.218 -0.000) 1.219 2.730 ( 1.264 0.447 -0.000) 1.340 2.776 ( 1.768 5.055 0.000) 5.356 2.848 ( 6.060 -6.983 -0.000) 9.245 2.975 ( 5.372 0.221 -0.000) 5.377 3.037 ( -0.014 5.034 0.000) 5.034 3.095 ( 6.374 -1.799 -0.000) 6.623 3.118 ( -0.625 0.400 0.000) 0.742 3.177 ( 1.817 -0.513 -0.000) 1.888 3.193 ( 3.497 -3.393 -0.000) 4.873 3.193 ( 1.567 -2.121 -0.000) 2.637 3.298 ( -7.664 0.371 0.000) 7.673 3.436 ( 1.243 5.507 0.000) 5.646 3.546 ( 2.638 -1.433 -0.000) 3.002 3.557 ( 0.957 0.136 -0.000) 0.966 3.563 ( 6.230 0.073 -0.000) 6.230 3.580 ( -1.092 0.451 0.000) 1.182 3.732 ( 1.325 -0.131 -0.000) 1.332 3.790 ( -2.676 0.073 0.000) 2.677 3.850 ( -7.409 0.109 0.000) 7.410 4.026 ( -0.859 -4.313 -0.000) 4.397 4.193 ( -1.849 6.107 0.000) 6.381 4.513 ( 0.519 -3.643 -0.000) 3.680 4.809 ( 3.525 0.133 -0.000) 3.527 4.945 ( -5.577 0.697 0.000) 5.621 5.255 ( -0.256 0.094 0.000) 0.272 6.690 ( -0.086 0.009 0.000) 0.087 7.055 ( -0.071 0.000 0.000) 0.071 ======================= Grid point 44 (25/46) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( 4.570 10.603 0.000) 11.546 0.899 ( 3.397 19.404 0.000) 19.699 1.282 ( -6.282 -4.110 0.000) 7.507 1.385 ( -14.167 -5.485 0.000) 15.192 1.523 ( 15.447 24.948 0.000) 29.343 1.581 ( 3.108 -5.020 -0.000) 5.904 1.750 ( 1.761 3.961 0.000) 4.335 1.823 ( 1.781 -1.885 -0.000) 2.594 1.887 ( -2.634 -2.906 -0.000) 3.922 1.998 ( 0.814 0.192 -0.000) 0.836 2.004 ( 9.386 2.752 -0.000) 9.781 2.090 ( 0.536 -2.133 -0.000) 2.199 2.178 ( -2.125 0.358 0.000) 2.155 2.229 ( 0.932 10.430 0.000) 10.471 2.245 ( -12.344 -7.774 0.000) 14.588 2.303 ( 2.076 -1.540 -0.000) 2.585 2.304 ( 1.383 2.019 0.000) 2.447 2.502 ( -9.060 -3.459 0.000) 9.698 2.521 ( 0.557 2.103 0.000) 2.175 2.579 ( -5.395 -8.071 -0.000) 9.709 2.612 ( 0.665 3.287 0.000) 3.353 2.648 ( 0.394 -2.997 -0.000) 3.023 2.657 ( -4.660 -2.127 0.000) 5.123 2.762 ( 0.128 -1.825 -0.000) 1.830 2.866 ( -3.312 -1.452 0.000) 3.616 2.984 ( 2.662 -3.765 -0.000) 4.611 3.027 ( 0.949 -2.444 -0.000) 2.621 3.120 ( -1.191 0.768 0.000) 1.417 3.125 ( 3.682 -2.661 -0.000) 4.543 3.167 ( -0.783 3.909 0.000) 3.986 3.247 ( 4.804 0.646 -0.000) 4.848 3.414 ( -1.884 -4.794 -0.000) 5.151 3.444 ( 1.950 -3.783 -0.000) 4.256 3.481 ( 2.646 5.840 0.000) 6.411 3.495 ( 6.569 -8.258 -0.000) 10.552 3.510 ( 6.125 -6.314 -0.000) 8.797 3.643 ( -4.239 -2.547 0.000) 4.945 3.738 ( -0.055 5.510 0.000) 5.510 3.849 ( 1.578 0.302 -0.000) 1.607 3.909 ( -0.579 0.299 0.000) 0.651 4.045 ( -4.128 8.121 0.000) 9.110 4.183 ( -5.642 2.161 0.000) 6.041 4.584 ( 5.765 -2.271 -0.000) 6.196 4.734 ( 3.048 -5.329 -0.000) 6.140 5.011 ( -6.275 8.238 0.000) 10.356 5.267 ( 0.410 -0.200 -0.000) 0.456 6.694 ( 0.183 -0.007 -0.000) 0.183 7.057 ( -0.004 0.075 0.000) 0.075 ======================= Grid point 45 (26/46) ======================= q-point: ( 0.12 -0.12 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( -10.524 -4.635 0.000) 11.499 0.905 ( -19.473 -3.250 0.000) 19.742 1.294 ( 3.980 7.203 0.000) 8.230 1.369 ( 3.319 10.975 0.000) 11.466 1.552 ( -23.490 -11.792 0.000) 26.284 1.553 ( 4.269 -4.516 -0.000) 6.215 1.777 ( -3.731 -1.352 0.000) 3.969 1.832 ( -0.478 -2.537 -0.000) 2.582 1.885 ( 3.532 3.187 -0.000) 4.758 1.992 ( 2.195 -7.867 -0.000) 8.167 1.994 ( -0.151 -1.168 -0.000) 1.178 2.084 ( 1.953 -0.659 -0.000) 2.061 2.171 ( -2.815 1.615 0.000) 3.245 2.183 ( -0.340 2.314 0.000) 2.339 2.262 ( -3.615 3.174 0.000) 4.811 2.299 ( 1.507 -2.334 -0.000) 2.778 2.307 ( 1.769 4.771 0.000) 5.089 2.481 ( 5.222 7.308 0.000) 8.982 2.516 ( -2.003 -0.643 0.000) 2.104 2.608 ( -1.150 -0.193 0.000) 1.166 2.630 ( -3.535 -0.281 0.000) 3.546 2.668 ( 1.488 2.091 0.000) 2.566 2.679 ( 10.456 10.839 0.000) 15.060 2.754 ( 0.380 -0.879 -0.000) 0.958 2.853 ( 1.676 2.925 0.000) 3.371 2.988 ( 5.081 -4.038 -0.000) 6.490 3.012 ( 1.654 0.748 -0.000) 1.815 3.086 ( -0.546 -4.129 -0.000) 4.165 3.114 ( -0.676 0.646 0.000) 0.935 3.263 ( 1.432 4.350 0.000) 4.580 3.268 ( -1.039 -3.998 -0.000) 4.131 3.380 ( -0.943 -6.510 -0.000) 6.578 3.403 ( 4.933 1.748 -0.000) 5.234 3.476 ( -5.500 -2.533 0.000) 6.055 3.482 ( 9.407 -6.930 -0.000) 11.684 3.511 ( 7.400 -6.500 -0.000) 9.849 3.648 ( 2.390 4.247 0.000) 4.873 3.735 ( -5.689 0.319 0.000) 5.698 3.848 ( -0.308 -1.625 -0.000) 1.654 3.935 ( -0.743 1.384 0.000) 1.571 4.079 ( -5.832 6.427 0.000) 8.679 4.120 ( -3.928 1.438 0.000) 4.183 4.618 ( 2.663 -3.353 -0.000) 4.281 4.727 ( 5.880 -3.987 -0.000) 7.104 5.006 ( -8.874 6.397 0.000) 10.939 5.265 ( 0.226 -0.554 -0.000) 0.599 6.693 ( 0.004 -0.189 -0.000) 0.189 7.057 ( -0.075 0.004 0.000) 0.075 ======================= Grid point 46 (27/46) ======================= q-point: (-0.12 -0.12 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( 0.000 -0.000 -7.374) 7.374 1.179 ( 0.000 0.000 -9.802) 9.802 1.280 ( 0.000 -0.000 -5.572) 5.572 1.410 ( 0.000 0.000 -8.328) 8.328 1.727 ( 0.000 -0.000 0.403) 0.403 1.735 ( -0.000 0.000 0.327) 0.327 1.812 ( -0.000 0.000 4.093) 4.093 1.863 ( 0.000 0.000 -1.062) 1.062 1.901 ( 0.000 0.000 -1.788) 1.788 1.945 ( 0.000 0.000 -7.566) 7.566 2.082 ( -0.000 0.000 0.076) 0.076 2.138 ( 0.000 0.000 8.108) 8.108 2.230 ( 0.000 -0.000 -2.377) 2.377 2.271 ( 0.000 0.000 0.494) 0.494 2.315 ( 0.000 0.000 -6.388) 6.388 2.385 ( 0.000 0.000 -5.738) 5.738 2.409 ( 0.000 -0.000 1.303) 1.303 2.454 ( -0.000 0.000 2.899) 2.899 2.528 ( 0.000 -0.000 -0.938) 0.938 2.608 ( 0.000 0.000 3.782) 3.782 2.648 ( 0.000 0.000 -2.057) 2.057 2.655 ( -0.000 -0.000 -5.791) 5.791 2.707 ( 0.000 0.000 -0.488) 0.488 2.744 ( -0.000 -0.000 -3.256) 3.256 2.823 ( 0.000 0.000 -5.224) 5.224 2.851 ( 0.000 0.000 5.396) 5.396 2.877 ( 0.000 0.000 0.282) 0.282 3.049 ( 0.000 0.000 4.292) 4.292 3.187 ( -0.000 0.000 0.136) 0.136 3.229 ( 0.000 -0.000 -2.598) 2.598 3.324 ( 0.000 -0.000 -0.619) 0.619 3.483 ( -0.000 0.000 -1.985) 1.985 3.494 ( 0.000 -0.000 -1.492) 1.492 3.504 ( 0.000 -0.000 -4.244) 4.244 3.747 ( 0.000 0.000 -7.120) 7.120 3.786 ( -0.000 0.000 -0.066) 0.066 3.836 ( 0.000 -0.000 -13.346) 13.346 3.873 ( -0.000 0.000 -4.835) 4.835 3.997 ( 0.000 0.000 -4.603) 4.603 4.034 ( 0.000 0.000 -5.905) 5.905 4.149 ( -0.000 0.000 -3.746) 3.746 4.223 ( 0.000 0.000 -6.920) 6.920 4.454 ( -0.000 0.000 5.171) 5.171 4.638 ( 0.000 0.000 5.650) 5.650 4.750 ( 0.000 -0.000 5.107) 5.107 4.985 ( 0.000 0.000 11.401) 11.401 6.330 ( -0.000 0.000 17.305) 17.305 7.299 ( 0.000 0.000 -9.258) 9.258 ======================= Grid point 49 (28/46) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 0.000 0.000 -19.513) 19.513 0.780 ( 0.000 0.000 -19.513) 19.513 1.229 ( 0.000 0.000 -22.130) 22.130 1.571 ( 0.000 0.000 -1.201) 1.201 1.571 ( 0.000 0.000 -1.201) 1.201 1.815 ( 0.000 0.000 -6.223) 6.223 1.899 ( -0.000 -0.000 0.338) 0.338 1.899 ( -0.000 -0.000 0.338) 0.338 1.918 ( 0.000 0.000 -5.416) 5.416 1.975 ( -0.000 -0.000 14.678) 14.678 2.152 ( 0.000 0.000 -2.139) 2.139 2.152 ( 0.000 0.000 -2.139) 2.139 2.157 ( 0.000 0.000 -8.249) 8.249 2.246 ( -0.000 -0.000 2.680) 2.680 2.277 ( -0.000 -0.000 2.086) 2.086 2.279 ( 0.000 0.000 -4.023) 4.023 2.279 ( 0.000 0.000 -4.023) 4.023 2.474 ( -0.000 -0.000 1.932) 1.932 2.474 ( -0.000 -0.000 1.932) 1.932 2.482 ( -0.000 -0.000 14.435) 14.435 2.632 ( -0.000 -0.000 2.722) 2.722 2.731 ( -0.000 -0.000 1.279) 1.279 2.777 ( -0.000 -0.000 2.186) 2.186 2.777 ( -0.000 -0.000 2.186) 2.186 3.028 ( -0.000 -0.000 3.018) 3.018 3.045 ( -0.000 -0.000 0.560) 0.560 3.045 ( -0.000 -0.000 0.560) 0.560 3.211 ( 0.000 0.000 -8.808) 8.808 3.282 ( 0.000 0.000 -7.801) 7.801 3.291 ( 0.000 0.000 -2.912) 2.912 3.291 ( 0.000 0.000 -2.912) 2.912 3.437 ( 0.000 0.000 -4.580) 4.580 3.544 ( -0.000 -0.000 3.197) 3.197 3.692 ( 0.000 0.000 -2.582) 2.582 3.718 ( 0.000 0.000 -4.560) 4.560 3.718 ( 0.000 0.000 -4.560) 4.560 3.738 ( 0.000 0.000 -6.369) 6.369 3.859 ( 0.000 0.000 -2.340) 2.340 3.859 ( 0.000 0.000 -2.340) 2.340 4.084 ( 0.000 0.000 -3.741) 3.741 4.084 ( 0.000 0.000 -3.741) 3.741 4.219 ( 0.000 0.000 -2.455) 2.455 4.520 ( 0.000 0.000 -5.591) 5.591 4.627 ( -0.000 -0.000 8.349) 8.349 4.765 ( -0.000 -0.000 5.323) 5.323 4.765 ( -0.000 -0.000 5.323) 5.323 6.327 ( -0.000 -0.000 17.221) 17.221 7.301 ( 0.000 0.000 -9.222) 9.222 ======================= Grid point 51 (29/46) ======================= q-point: (-0.38 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.404 ( -4.025 -0.123 -3.807) 5.542 1.507 ( 0.742 -0.042 -9.479) 9.508 1.530 ( -0.541 0.136 3.845) 3.885 1.582 ( 2.781 1.145 -6.552) 7.209 1.652 ( -0.621 -2.199 0.837) 2.433 1.686 ( 1.935 0.996 -1.101) 2.439 1.836 ( -5.112 -0.305 4.712) 6.959 1.923 ( 2.382 -0.077 5.173) 5.696 1.941 ( -1.681 1.598 2.297) 3.265 1.962 ( -2.461 -3.060 1.325) 4.144 2.017 ( -0.474 2.754 -3.361) 4.371 2.121 ( 1.140 -1.101 -0.904) 1.825 2.168 ( 1.035 0.767 1.972) 2.356 2.215 ( -2.340 2.386 -2.800) 4.360 2.277 ( 2.422 -4.062 -0.564) 4.763 2.393 ( 3.685 -0.153 -0.475) 3.718 2.402 ( 4.027 1.081 -5.172) 6.643 2.463 ( -1.972 1.828 -2.011) 3.358 2.487 ( 0.170 -2.344 -3.497) 4.213 2.570 ( 0.328 1.327 -6.190) 6.339 2.581 ( -1.238 0.877 2.860) 3.237 2.639 ( 1.291 -0.311 1.165) 1.767 2.651 ( -1.812 -1.452 6.379) 6.789 2.761 ( 2.637 -2.492 2.158) 4.221 2.801 ( 5.291 3.096 2.399) 6.583 2.978 ( -5.468 0.390 0.881) 5.553 3.057 ( -0.594 -0.914 1.404) 1.778 3.226 ( -2.911 -0.501 1.464) 3.297 3.299 ( -3.555 4.851 -0.313) 6.022 3.334 ( -3.107 -2.026 3.070) 4.815 3.375 ( -1.285 -3.519 0.465) 3.775 3.487 ( 1.579 1.089 -1.097) 2.209 3.536 ( 1.338 0.664 0.404) 1.548 3.653 ( 0.070 -0.638 4.667) 4.711 3.677 ( -0.530 0.533 2.620) 2.726 3.738 ( 5.172 -0.235 5.085) 7.257 3.947 ( 1.200 -0.272 -1.993) 2.342 4.015 ( 2.115 0.579 -3.148) 3.836 4.060 ( 3.803 -0.138 -0.698) 3.869 4.264 ( -5.210 0.129 -1.727) 5.491 4.321 ( -2.562 -1.883 -2.589) 4.100 4.362 ( -0.352 2.664 -1.503) 3.079 4.394 ( 0.939 -1.031 -0.353) 1.438 4.579 ( 0.182 -0.021 -1.314) 1.327 4.584 ( 0.576 0.009 -1.045) 1.194 5.321 ( 0.395 -0.000 29.384) 29.386 5.342 ( -0.439 0.000 -27.946) 27.950 7.544 ( -0.020 0.000 -0.036) 0.041 ======================= Grid point 52 (30/46) ======================= q-point: ( 0.62 -0.12 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( 0.051 -1.702 -0.863) 1.909 1.517 ( 0.217 0.683 4.023) 4.087 1.527 ( -0.210 -0.036 -5.016) 5.021 1.587 ( -1.217 -1.681 4.574) 5.023 1.663 ( 2.295 -1.083 0.270) 2.552 1.696 ( 0.119 -2.259 0.291) 2.281 1.730 ( -1.295 1.562 -5.645) 5.998 1.904 ( 0.170 -2.169 -0.498) 2.232 1.920 ( 0.336 -3.588 5.554) 6.621 1.993 ( 1.152 4.609 -0.697) 4.801 2.037 ( -2.772 2.781 -1.501) 4.204 2.119 ( 1.836 -2.151 -1.971) 3.447 2.164 ( -1.081 -0.184 1.638) 1.971 2.226 ( -0.969 2.994 -1.636) 3.547 2.343 ( 3.506 1.690 4.300) 5.799 2.413 ( -2.859 -2.741 -3.127) 5.046 2.433 ( 0.231 0.968 -1.985) 2.220 2.467 ( 1.114 -0.383 2.919) 3.147 2.481 ( -0.573 1.474 2.005) 2.554 2.550 ( 1.160 -1.538 -4.327) 4.737 2.619 ( -4.112 4.158 1.211) 5.972 2.655 ( 0.274 2.288 -0.086) 2.306 2.676 ( 3.121 1.885 0.740) 3.721 2.752 ( 1.065 -3.376 -0.486) 3.573 2.867 ( -2.287 -3.728 -0.437) 4.395 2.955 ( -1.385 4.422 0.103) 4.635 3.017 ( 2.878 -0.717 0.619) 3.030 3.175 ( 1.506 -1.538 -0.893) 2.330 3.211 ( -4.593 -0.336 1.093) 4.733 3.306 ( 2.441 -3.690 1.546) 4.687 3.351 ( 0.491 0.065 -1.741) 1.810 3.483 ( -0.375 -0.332 0.271) 0.570 3.526 ( -0.270 -1.657 0.468) 1.742 3.626 ( 0.039 -2.430 0.061) 2.431 3.707 ( 0.076 1.354 -1.392) 1.943 3.874 ( -0.555 5.165 -0.419) 5.211 3.944 ( 0.710 3.297 1.667) 3.762 4.086 ( 0.470 -2.193 -2.560) 3.403 4.139 ( -2.499 1.117 1.973) 3.374 4.183 ( 1.663 2.233 0.368) 2.808 4.272 ( 1.220 -0.750 0.300) 1.464 4.327 ( -1.414 -2.896 -1.090) 3.402 4.388 ( 0.316 -1.272 0.374) 1.364 4.586 ( 0.011 0.327 -1.092) 1.140 4.593 ( 0.000 0.193 1.073) 1.090 5.331 ( 0.005 -0.019 2.227) 2.227 5.331 ( -0.005 -0.059 -2.224) 2.225 7.544 ( -0.000 -0.017 -0.000) 0.017 ======================= Grid point 57 (31/46) ======================= q-point: ( 0.56 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( -0.187 7.013 3.818) 7.987 1.457 ( 1.348 4.306 2.883) 5.355 1.589 ( -4.043 2.370 3.942) 6.124 1.617 ( 2.557 -0.360 -0.598) 2.651 1.692 ( -1.339 -1.003 3.628) 3.995 1.714 ( 2.350 -0.893 -0.405) 2.547 1.768 ( -2.118 -0.315 0.409) 2.180 1.804 ( 0.779 -1.079 -1.761) 2.207 1.878 ( 0.023 -0.558 2.080) 2.153 2.001 ( 2.699 5.081 -2.921) 6.452 2.110 ( -0.302 -1.616 -4.022) 4.345 2.152 ( -4.597 -2.054 -2.150) 5.475 2.181 ( 3.112 0.202 -0.709) 3.198 2.265 ( -1.399 2.334 2.573) 3.745 2.317 ( 0.526 -0.002 -1.901) 1.973 2.363 ( 0.207 -1.049 1.740) 2.042 2.411 ( 1.062 -0.084 -1.428) 1.782 2.425 ( -0.690 -1.177 4.182) 4.399 2.525 ( -1.636 2.018 -3.557) 4.405 2.564 ( 1.693 2.294 4.720) 5.514 2.578 ( 1.126 -1.167 -0.870) 1.840 2.661 ( -3.396 -3.218 -3.957) 6.128 2.717 ( 2.876 -2.306 -2.577) 4.498 2.753 ( -0.119 -5.478 -1.731) 5.746 2.772 ( -0.076 -1.549 -3.830) 4.132 2.917 ( 0.617 3.730 4.960) 6.237 2.981 ( -1.117 0.176 5.860) 5.968 3.164 ( 0.477 2.410 4.606) 5.221 3.224 ( -2.823 2.997 6.890) 8.026 3.287 ( 5.886 1.218 1.905) 6.305 3.340 ( -4.286 -0.555 2.386) 4.937 3.493 ( -0.486 -1.373 3.194) 3.511 3.535 ( 2.008 -1.937 3.444) 4.432 3.560 ( -1.238 -4.154 3.995) 5.895 3.602 ( 0.812 -2.762 -0.591) 2.939 3.649 ( -0.213 -2.436 1.317) 2.777 3.966 ( -0.099 -1.584 0.125) 1.592 4.046 ( 0.814 0.106 0.624) 1.031 4.053 ( -0.533 0.794 1.872) 2.102 4.260 ( -1.210 1.580 2.209) 2.973 4.306 ( 0.440 2.267 2.792) 3.623 4.312 ( 0.396 2.467 7.842) 8.230 4.378 ( 0.136 -2.668 1.418) 3.025 4.688 ( -0.002 3.153 3.467) 4.686 4.733 ( -0.028 1.395 -10.631) 10.722 4.794 ( 0.000 -1.564 5.912) 6.116 5.893 ( 0.001 0.049 -24.303) 24.303 7.474 ( -0.000 0.053 6.518) 6.519 ======================= Grid point 62 (32/46) ======================= q-point: ( 0.31 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( -0.003 11.946 12.797) 17.507 0.958 ( -0.783 19.290 6.247) 20.291 1.326 ( 0.210 15.261 2.963) 15.548 1.517 ( -2.165 0.813 5.880) 6.319 1.535 ( 2.998 -0.480 4.477) 5.410 1.678 ( 1.481 1.038 0.586) 1.901 1.700 ( -0.980 -2.757 2.735) 4.005 1.820 ( -3.999 -0.622 2.409) 4.710 1.882 ( 3.102 2.410 1.148) 4.092 1.962 ( -3.481 -0.516 0.962) 3.648 1.994 ( 2.654 -0.896 2.073) 3.485 2.128 ( 0.136 -1.301 3.637) 3.865 2.161 ( 2.138 -0.246 0.250) 2.166 2.234 ( 2.319 -0.591 2.752) 3.646 2.274 ( -3.094 4.910 1.429) 5.977 2.325 ( 0.043 -1.999 -2.976) 3.585 2.425 ( 0.038 -3.418 2.079) 4.001 2.490 ( -2.260 0.102 -0.483) 2.313 2.545 ( 0.643 2.497 -1.722) 3.100 2.585 ( 0.375 0.073 -1.167) 1.228 2.663 ( 1.080 -1.835 3.029) 3.703 2.708 ( -1.410 -0.176 -0.056) 1.422 2.735 ( 2.409 0.068 -2.744) 3.652 2.815 ( -3.537 -3.218 4.257) 6.402 2.824 ( 1.643 -1.567 -3.515) 4.185 2.947 ( -1.714 -6.975 0.245) 7.187 2.999 ( 0.808 -2.303 -1.929) 3.111 3.059 ( 1.861 -2.276 -3.538) 4.600 3.144 ( -1.574 -0.856 -2.663) 3.210 3.180 ( 0.417 -2.253 2.646) 3.500 3.265 ( 0.803 -0.726 0.772) 1.330 3.340 ( -0.969 -1.440 7.753) 7.945 3.399 ( -1.830 -6.004 1.665) 6.494 3.481 ( -0.413 -8.586 7.275) 11.262 3.516 ( 0.485 -4.737 5.107) 6.983 3.597 ( 3.755 0.332 3.565) 5.189 3.688 ( -0.585 3.833 3.685) 5.350 3.826 ( 0.433 1.063 1.275) 1.716 3.838 ( -0.605 2.256 5.458) 5.936 3.971 ( -1.671 0.585 2.856) 3.360 4.122 ( 0.153 5.563 2.208) 5.987 4.246 ( 2.873 2.500 0.582) 3.853 4.482 ( -2.883 0.192 -1.827) 3.418 4.661 ( 0.508 -5.231 -4.848) 7.150 5.024 ( 0.337 6.637 -5.139) 8.401 5.150 ( -0.031 2.745 -9.049) 9.456 6.599 ( 0.008 0.020 -8.826) 8.826 7.127 ( -0.002 0.108 6.475) 6.476 ======================= Grid point 63 (33/46) ======================= q-point: ( 0.31 -0.19 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( -2.888 2.959 12.192) 12.874 1.251 ( -7.823 8.940 2.229) 12.087 1.341 ( -2.213 4.377 5.074) 7.057 1.398 ( -8.948 6.120 3.211) 11.306 1.528 ( 3.981 -5.272 4.084) 7.767 1.756 ( 4.206 -2.640 -1.164) 5.100 1.772 ( -0.152 -2.734 0.183) 2.745 1.897 ( -0.112 6.079 0.504) 6.101 1.902 ( -0.515 3.656 2.310) 4.355 1.990 ( -5.480 -0.570 -1.005) 5.600 2.032 ( 2.988 -1.716 0.463) 3.477 2.132 ( -0.926 -0.517 3.506) 3.663 2.163 ( 0.658 -1.564 2.293) 2.853 2.210 ( -2.004 1.794 5.695) 6.298 2.235 ( -0.860 -2.494 0.545) 2.694 2.352 ( 1.086 0.038 -0.889) 1.404 2.372 ( -1.661 -0.904 -1.041) 2.159 2.442 ( 2.873 2.829 -3.811) 5.548 2.532 ( -1.907 0.283 4.608) 4.995 2.599 ( 3.674 2.411 0.802) 4.466 2.634 ( -3.772 -0.042 6.272) 7.319 2.672 ( -1.525 1.468 0.450) 2.164 2.711 ( -1.257 1.315 -1.402) 2.296 2.760 ( -2.804 0.437 3.010) 4.137 2.799 ( -1.521 3.430 -4.171) 5.610 2.872 ( 4.892 -4.105 0.435) 6.401 2.977 ( -0.347 -0.128 -3.867) 3.885 3.048 ( -0.286 -0.982 -2.834) 3.012 3.138 ( 1.688 -0.684 -2.579) 3.157 3.187 ( 4.202 -5.798 -2.517) 7.590 3.287 ( 1.529 -3.491 5.068) 6.341 3.314 ( 2.694 -0.850 1.787) 3.342 3.340 ( 6.662 -2.317 4.287) 8.254 3.365 ( 6.059 -6.947 6.093) 11.050 3.461 ( 3.236 -4.562 9.135) 10.712 3.618 ( -2.866 0.971 1.099) 3.220 3.725 ( -2.729 2.866 6.000) 7.187 3.833 ( 0.874 -1.153 1.545) 2.117 3.888 ( -0.589 0.841 5.221) 5.321 3.955 ( 0.065 1.602 1.729) 2.357 4.173 ( -3.969 2.476 0.549) 4.710 4.270 ( -3.926 3.290 2.395) 5.654 4.498 ( 4.302 -2.206 -4.700) 6.743 4.607 ( 1.514 -2.249 -2.378) 3.607 5.082 ( -5.249 5.174 -6.251) 9.664 5.183 ( 0.066 -0.133 -7.075) 7.076 6.600 ( 0.086 -0.092 -8.857) 8.858 7.129 ( -0.073 0.074 6.458) 6.459 ======================= Grid point 71 (34/46) ======================= q-point: (-0.19 -0.19 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( 0.000 0.000 -2.531) 2.531 1.343 ( -0.000 -0.000 -9.326) 9.326 1.434 ( 0.000 -0.000 -8.574) 8.574 1.597 ( 0.000 0.000 -6.668) 6.668 1.690 ( 0.000 0.000 3.998) 3.998 1.705 ( -0.000 -0.000 4.149) 4.149 1.715 ( 0.000 0.000 -0.463) 0.463 1.900 ( 0.000 0.000 -4.555) 4.555 1.929 ( -0.000 0.000 9.715) 9.715 1.966 ( 0.000 0.000 -1.773) 1.773 2.081 ( 0.000 -0.000 -1.937) 1.937 2.132 ( 0.000 0.000 -4.116) 4.116 2.196 ( 0.000 -0.000 4.264) 4.264 2.277 ( 0.000 0.000 2.520) 2.520 2.351 ( -0.000 0.000 -4.588) 4.588 2.355 ( 0.000 0.000 4.503) 4.503 2.432 ( 0.000 0.000 -2.111) 2.111 2.482 ( 0.000 0.000 -1.825) 1.825 2.515 ( 0.000 0.000 4.951) 4.951 2.555 ( 0.000 0.000 1.100) 1.100 2.653 ( 0.000 0.000 -1.394) 1.394 2.692 ( 0.000 0.000 -0.751) 0.751 2.736 ( 0.000 -0.000 0.563) 0.563 2.742 ( 0.000 0.000 4.524) 4.524 2.787 ( -0.000 -0.000 -0.663) 0.663 2.918 ( 0.000 0.000 -5.890) 5.890 2.975 ( 0.000 0.000 -4.499) 4.499 3.093 ( 0.000 0.000 -7.232) 7.232 3.174 ( 0.000 0.000 0.458) 0.458 3.282 ( 0.000 0.000 -1.060) 1.060 3.329 ( 0.000 0.000 0.573) 0.573 3.506 ( 0.000 0.000 -0.461) 0.461 3.526 ( 0.000 0.000 0.718) 0.718 3.540 ( 0.000 0.000 -2.614) 2.614 3.745 ( 0.000 0.000 2.511) 2.511 3.865 ( -0.000 -0.000 -5.746) 5.746 3.973 ( 0.000 0.000 -3.177) 3.177 4.046 ( 0.000 0.000 -2.619) 2.619 4.106 ( 0.000 0.000 -4.717) 4.717 4.145 ( 0.000 0.000 -5.608) 5.608 4.206 ( -0.000 0.000 -2.723) 2.723 4.324 ( 0.000 0.000 1.685) 1.685 4.383 ( 0.000 0.000 1.494) 1.494 4.642 ( 0.000 0.000 4.758) 4.758 4.744 ( 0.000 0.000 10.976) 10.976 4.763 ( -0.000 -0.000 -21.956) 21.956 5.893 ( -0.000 0.000 24.550) 24.550 7.472 ( 0.000 0.000 -6.564) 6.564 ======================= Grid point 74 (35/46) ======================= q-point: (-0.19 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( 0.000 0.000 -17.983) 17.983 1.174 ( 0.000 0.000 -17.983) 17.983 1.494 ( 0.000 0.000 -3.422) 3.422 1.617 ( 0.000 0.000 -2.693) 2.693 1.617 ( 0.000 0.000 -2.693) 2.693 1.702 ( -0.000 -0.000 10.991) 10.991 1.898 ( 0.000 0.000 -0.751) 0.751 1.898 ( 0.000 0.000 -0.751) 0.751 2.011 ( 0.000 0.000 -6.271) 6.271 2.046 ( 0.000 0.000 -14.217) 14.217 2.120 ( -0.000 -0.000 4.752) 4.752 2.120 ( -0.000 -0.000 4.752) 4.752 2.139 ( -0.000 -0.000 8.812) 8.812 2.237 ( -0.000 -0.000 5.482) 5.482 2.270 ( -0.000 -0.000 0.260) 0.260 2.279 ( -0.000 -0.000 3.275) 3.275 2.279 ( -0.000 -0.000 3.275) 3.275 2.349 ( 0.000 0.000 -9.850) 9.850 2.481 ( 0.000 0.000 -1.937) 1.937 2.481 ( 0.000 0.000 -1.937) 1.937 2.595 ( -0.000 -0.000 0.984) 0.984 2.685 ( -0.000 -0.000 3.282) 3.282 2.754 ( -0.000 -0.000 0.145) 0.145 2.754 ( -0.000 -0.000 0.145) 0.145 2.891 ( -0.000 -0.000 8.608) 8.608 3.057 ( 0.000 0.000 -0.841) 0.841 3.057 ( 0.000 0.000 -0.841) 0.841 3.291 ( -0.000 -0.000 0.844) 0.844 3.347 ( 0.000 0.000 -2.054) 2.054 3.347 ( 0.000 0.000 -2.054) 2.054 3.397 ( 0.000 0.000 -3.006) 3.006 3.483 ( -0.000 -0.000 2.374) 2.374 3.505 ( 0.000 0.000 -1.870) 1.870 3.747 ( -0.000 -0.000 2.275) 2.275 3.747 ( -0.000 -0.000 2.275) 2.275 3.755 ( 0.000 0.000 -1.010) 1.010 3.843 ( 0.000 0.000 -3.802) 3.802 3.928 ( 0.000 0.000 -4.476) 4.476 3.928 ( 0.000 0.000 -4.476) 4.476 4.200 ( 0.000 0.000 -7.384) 7.384 4.200 ( 0.000 0.000 -7.384) 7.384 4.288 ( 0.000 0.000 -4.067) 4.067 4.464 ( -0.000 -0.000 6.906) 6.906 4.646 ( -0.000 -0.000 5.661) 5.661 4.646 ( -0.000 -0.000 5.661) 5.661 4.809 ( 0.000 0.000 -21.972) 21.972 5.889 ( -0.000 -0.000 24.748) 24.748 7.473 ( 0.000 0.000 -6.533) 6.533 ======================= Grid point 75 (36/46) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( 0.000 0.000 -11.850) 11.850 1.496 ( 0.000 0.000 -11.850) 11.850 1.504 ( -0.000 -0.000 0.317) 0.317 1.540 ( -0.000 -0.000 4.388) 4.388 1.663 ( 0.000 0.000 -1.704) 1.704 1.663 ( 0.000 0.000 -1.704) 1.704 1.894 ( -0.000 -0.000 4.178) 4.178 1.894 ( -0.000 -0.000 4.178) 4.178 1.959 ( -0.000 -0.000 7.027) 7.027 2.017 ( -0.000 -0.000 1.365) 1.365 2.017 ( -0.000 -0.000 1.365) 1.365 2.109 ( 0.000 0.000 -4.201) 4.201 2.151 ( -0.000 -0.000 2.902) 2.902 2.249 ( 0.000 0.000 -1.600) 1.600 2.249 ( 0.000 0.000 -1.600) 1.600 2.314 ( 0.000 0.000 -3.499) 3.499 2.354 ( 0.000 0.000 -9.740) 9.740 2.514 ( 0.000 0.000 -1.505) 1.505 2.514 ( 0.000 0.000 -1.505) 1.505 2.521 ( 0.000 0.000 -3.740) 3.740 2.590 ( 0.000 0.000 -0.522) 0.522 2.628 ( 0.000 0.000 -1.819) 1.819 2.694 ( -0.000 -0.000 9.286) 9.286 2.727 ( -0.000 -0.000 3.362) 3.362 2.727 ( -0.000 -0.000 3.362) 3.362 3.055 ( -0.000 -0.000 1.504) 1.504 3.055 ( -0.000 -0.000 1.504) 1.504 3.250 ( -0.000 -0.000 2.256) 2.256 3.359 ( -0.000 -0.000 1.079) 1.079 3.359 ( -0.000 -0.000 1.079) 1.079 3.400 ( -0.000 -0.000 2.637) 2.637 3.472 ( 0.000 0.000 -2.257) 2.257 3.517 ( -0.000 -0.000 0.731) 0.731 3.650 ( -0.000 -0.000 6.415) 6.415 3.650 ( -0.000 -0.000 6.415) 6.415 3.706 ( -0.000 -0.000 4.708) 4.708 3.902 ( 0.000 0.000 -2.173) 2.173 4.017 ( 0.000 0.000 -3.622) 3.622 4.017 ( 0.000 0.000 -3.622) 3.622 4.347 ( 0.000 0.000 -4.002) 4.002 4.347 ( 0.000 0.000 -4.002) 4.002 4.351 ( -0.000 -0.000 4.022) 4.022 4.373 ( 0.000 0.000 -3.375) 3.375 4.577 ( 0.000 0.000 -1.681) 1.681 4.577 ( 0.000 0.000 -1.681) 1.681 5.317 ( -0.000 -0.000 29.670) 29.670 5.347 ( 0.000 0.000 -27.647) 27.647 7.545 ( 0.000 0.000 -0.050) 0.050 ======================= Grid point 77 (37/46) ======================= q-point: (-0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( 0.000 0.000 0.000) 0.000 1.530 ( -0.000 0.000 -8.076) 8.076 1.530 ( 0.000 0.000 8.076) 8.076 1.565 ( 0.000 -0.000 0.000) 0.000 1.611 ( 0.000 0.000 0.000) 0.000 1.706 ( 0.000 0.000 -0.000) 0.000 1.764 ( 0.000 0.000 0.000) 0.000 1.870 ( 0.000 0.000 -8.865) 8.865 1.870 ( -0.000 0.000 8.865) 8.865 2.062 ( 0.000 0.000 -8.764) 8.764 2.062 ( 0.000 0.000 8.764) 8.764 2.101 ( 0.000 0.000 0.000) 0.000 2.149 ( 0.000 0.000 0.000) 0.000 2.274 ( 0.000 0.000 0.000) 0.000 2.355 ( 0.000 0.000 -5.923) 5.923 2.355 ( 0.000 0.000 5.923) 5.923 2.437 ( 0.000 -0.000 0.000) 0.000 2.505 ( 0.000 0.000 -0.000) 0.000 2.511 ( -0.000 -0.000 -2.788) 2.788 2.511 ( -0.000 0.000 2.788) 2.788 2.682 ( 0.000 0.000 0.000) 0.000 2.691 ( 0.000 0.000 0.000) 0.000 2.705 ( 0.000 0.000 -2.187) 2.187 2.705 ( -0.000 0.000 2.187) 2.187 2.789 ( 0.000 -0.000 0.000) 0.000 3.008 ( 0.000 -0.000 -1.759) 1.759 3.008 ( 0.000 0.000 1.759) 1.759 3.171 ( -0.000 -0.000 0.000) 0.000 3.239 ( 0.000 0.000 -5.323) 5.323 3.239 ( -0.000 0.000 5.323) 5.323 3.317 ( 0.000 0.000 0.000) 0.000 3.511 ( 0.000 0.000 -0.357) 0.357 3.511 ( 0.000 -0.000 0.357) 0.357 3.575 ( 0.000 0.000 0.000) 0.000 3.712 ( 0.000 0.000 0.000) 0.000 3.992 ( -0.000 -0.000 -5.822) 5.822 3.992 ( -0.000 0.000 5.822) 5.822 4.003 ( 0.000 0.000 0.000) 0.000 4.147 ( 0.000 0.000 0.000) 0.000 4.247 ( -0.000 0.000 -0.000) 0.000 4.263 ( -0.000 0.000 -2.774) 2.774 4.263 ( 0.000 0.000 2.774) 2.774 4.369 ( 0.000 0.000 0.000) 0.000 4.589 ( -0.000 0.000 0.000) 0.000 4.596 ( 0.000 0.000 -0.000) 0.000 5.330 ( 0.000 0.000 -28.904) 28.904 5.330 ( -0.000 0.000 28.904) 28.904 7.544 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 83 (38/46) ======================= q-point: ( 0.50 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( -0.205 7.626 9.984) 12.565 1.383 ( 0.278 10.741 3.995) 11.464 1.499 ( -1.411 2.894 4.359) 5.419 1.559 ( -0.524 -2.329 6.388) 6.820 1.605 ( 3.584 -1.699 1.135) 4.126 1.685 ( -2.399 -3.511 0.996) 4.367 1.782 ( 1.045 1.473 0.725) 1.946 1.879 ( 1.325 1.344 -3.229) 3.741 1.904 ( -1.536 0.869 -4.418) 4.757 1.998 ( -0.445 5.481 4.306) 6.984 2.094 ( -1.752 3.941 4.687) 6.370 2.179 ( 1.644 0.230 1.020) 1.949 2.205 ( 1.896 -1.448 -3.345) 4.109 2.230 ( 1.780 -0.878 1.438) 2.451 2.271 ( -2.355 -3.695 4.115) 6.011 2.338 ( -0.197 1.571 -2.413) 2.886 2.427 ( -0.722 -1.974 2.032) 2.924 2.445 ( -2.468 -2.377 4.646) 5.773 2.485 ( 2.412 -3.570 0.339) 4.322 2.536 ( -0.064 0.905 -8.285) 8.335 2.658 ( -0.872 -1.011 -2.293) 2.653 2.709 ( -0.240 3.340 1.675) 3.744 2.786 ( 1.477 1.828 0.599) 2.425 2.809 ( 1.596 -0.199 -0.910) 1.848 2.832 ( -0.128 -0.771 -1.186) 1.420 2.847 ( -0.339 -3.303 0.127) 3.322 2.895 ( -0.595 -0.486 -5.412) 5.466 3.044 ( -3.129 2.198 6.462) 7.509 3.076 ( 1.092 0.825 4.724) 4.918 3.220 ( 5.685 -1.844 4.631) 7.561 3.271 ( -5.200 -4.117 4.763) 8.165 3.405 ( -2.163 -1.589 4.794) 5.494 3.413 ( 2.253 -6.627 6.839) 9.786 3.450 ( 0.500 -4.795 4.571) 6.643 3.613 ( 0.012 -0.468 -1.199) 1.288 3.753 ( 0.188 4.311 -5.121) 6.697 3.813 ( 0.036 -1.666 22.897) 22.958 3.945 ( 1.798 2.272 5.402) 6.130 3.988 ( -3.071 0.775 5.207) 6.095 4.018 ( 0.905 -1.721 4.646) 5.036 4.226 ( 1.636 2.352 1.071) 3.059 4.289 ( -1.603 1.003 0.078) 1.892 4.394 ( 0.242 -5.541 -2.206) 5.969 4.578 ( -0.032 3.710 0.403) 3.732 4.959 ( 0.198 3.235 -10.360) 10.855 4.983 ( -0.165 1.165 -10.978) 11.041 6.327 ( 0.001 -0.038 -17.229) 17.229 7.301 ( -0.000 0.086 9.225) 9.226 ======================= Grid point 86 (39/46) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( -13.966 0.130 0.000) 13.967 0.891 ( -21.510 -0.329 0.000) 21.512 1.328 ( -28.716 0.282 0.000) 28.717 1.388 ( 3.743 -1.877 -0.000) 4.187 1.499 ( 5.599 2.669 -0.000) 6.203 1.670 ( 1.626 -4.836 -0.000) 5.102 1.712 ( 1.215 3.716 0.000) 3.910 1.746 ( -1.564 -1.204 0.000) 1.973 1.867 ( -3.399 0.545 0.000) 3.443 1.928 ( 1.802 -0.393 -0.000) 1.844 1.977 ( 0.090 0.583 0.000) 0.590 2.081 ( 2.613 0.292 -0.000) 2.629 2.217 ( 0.112 -0.506 -0.000) 0.518 2.220 ( -7.643 -0.534 0.000) 7.662 2.261 ( -0.787 2.627 0.000) 2.742 2.263 ( 1.868 0.506 -0.000) 1.935 2.432 ( 4.234 -1.385 -0.000) 4.454 2.510 ( -3.019 0.198 0.000) 3.026 2.563 ( 2.832 1.585 -0.000) 3.246 2.618 ( -4.372 -0.792 0.000) 4.443 2.627 ( 4.121 0.914 -0.000) 4.221 2.712 ( 2.192 -3.917 -0.000) 4.489 2.722 ( 0.809 5.481 0.000) 5.540 2.751 ( 3.689 -6.489 -0.000) 7.464 2.898 ( 2.144 0.682 -0.000) 2.249 2.943 ( 7.580 1.053 -0.000) 7.653 3.025 ( 1.800 0.548 -0.000) 1.881 3.070 ( 4.723 1.208 -0.000) 4.875 3.136 ( -1.278 1.029 0.000) 1.641 3.188 ( 0.213 -4.163 -0.000) 4.169 3.198 ( -0.154 -1.760 -0.000) 1.767 3.383 ( 5.153 2.893 -0.000) 5.909 3.419 ( 9.183 -0.074 -0.000) 9.183 3.426 ( 5.125 1.356 -0.000) 5.301 3.431 ( 6.388 0.715 -0.000) 6.427 3.448 ( -6.917 -0.098 0.000) 6.917 3.697 ( 2.127 -0.208 -0.000) 2.137 3.736 ( -7.379 -0.044 0.000) 7.380 3.824 ( -0.642 0.065 0.000) 0.645 3.937 ( -1.166 -1.291 -0.000) 1.740 4.094 ( -6.212 -1.136 0.000) 6.315 4.241 ( -2.786 3.859 0.000) 4.760 4.507 ( -0.191 -2.893 -0.000) 2.900 4.715 ( 5.828 0.399 -0.000) 5.842 5.079 ( -7.397 0.122 0.000) 7.398 5.258 ( -0.079 0.184 0.000) 0.200 6.691 ( -0.034 0.009 0.000) 0.035 7.057 ( -0.106 0.000 0.000) 0.106 ======================= Grid point 89 (40/46) ======================= q-point: ( 0.25 -0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( -3.588 3.333 0.000) 4.897 1.228 ( -9.003 9.922 0.000) 13.398 1.273 ( -2.313 3.518 0.000) 4.211 1.365 ( -8.118 6.942 0.000) 10.681 1.475 ( 3.855 -5.504 -0.000) 6.720 1.765 ( 2.068 -3.981 -0.000) 4.486 1.771 ( 3.737 -2.510 -0.000) 4.502 1.879 ( -3.016 2.900 0.000) 4.184 1.881 ( 6.116 6.368 0.000) 8.829 1.993 ( 0.385 -0.846 -0.000) 0.929 2.035 ( -10.918 -2.387 0.000) 11.176 2.051 ( 1.539 -1.689 -0.000) 2.285 2.152 ( -3.161 4.586 0.000) 5.570 2.194 ( -0.840 1.229 0.000) 1.489 2.262 ( 2.034 -2.360 -0.000) 3.116 2.346 ( -1.100 -0.466 0.000) 1.195 2.385 ( -4.196 -2.511 0.000) 4.890 2.407 ( -1.281 5.871 0.000) 6.009 2.540 ( -0.055 5.746 0.000) 5.747 2.547 ( -0.948 0.634 0.000) 1.141 2.586 ( 4.247 -2.218 -0.000) 4.791 2.668 ( -1.017 2.101 0.000) 2.334 2.688 ( -2.923 2.765 0.000) 4.024 2.746 ( -0.575 0.412 0.000) 0.707 2.869 ( -2.276 1.382 0.000) 2.663 2.873 ( 5.928 -6.680 -0.000) 8.931 3.004 ( -0.415 0.034 0.000) 0.416 3.080 ( 2.299 -3.994 -0.000) 4.609 3.137 ( -1.748 1.033 0.000) 2.031 3.202 ( 7.677 -5.882 -0.000) 9.671 3.250 ( 3.748 -1.190 -0.000) 3.932 3.275 ( 7.959 -6.314 -0.000) 10.160 3.321 ( 1.591 -3.132 -0.000) 3.513 3.350 ( 4.798 -4.972 -0.000) 6.909 3.400 ( 1.521 -4.386 -0.000) 4.643 3.582 ( -2.718 1.493 0.000) 3.101 3.612 ( -0.592 1.796 0.000) 1.891 3.818 ( -2.288 2.064 0.000) 3.081 3.837 ( 1.301 -1.345 -0.000) 1.871 3.934 ( -0.298 1.654 0.000) 1.680 4.168 ( -4.253 4.333 0.000) 6.072 4.241 ( -5.521 3.670 0.000) 6.630 4.554 ( 4.537 -2.124 -0.000) 5.009 4.635 ( 2.322 -3.468 -0.000) 4.173 5.150 ( -5.405 5.514 0.000) 7.721 5.260 ( 0.185 -0.427 -0.000) 0.466 6.692 ( 0.108 -0.114 -0.000) 0.157 7.058 ( -0.056 0.056 0.000) 0.079 ======================= Grid point 101 (41/46) ======================= q-point: ( 0.69 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.479 ( -0.000 -0.000 3.349) 3.349 1.514 ( 0.000 0.000 -1.245) 1.245 1.589 ( -0.000 -0.000 1.752) 1.752 1.589 ( -0.000 -0.000 1.752) 1.752 1.700 ( -0.000 -0.000 3.240) 3.240 1.700 ( -0.000 -0.000 3.240) 3.240 1.795 ( 0.000 0.000 -1.877) 1.877 1.795 ( 0.000 0.000 -1.877) 1.877 1.860 ( -0.000 -0.000 2.620) 2.620 2.075 ( 0.000 0.000 -4.821) 4.821 2.075 ( 0.000 0.000 -4.821) 4.821 2.124 ( 0.000 0.000 -0.591) 0.591 2.171 ( 0.000 0.000 -0.840) 0.840 2.314 ( 0.000 0.000 -2.794) 2.794 2.314 ( 0.000 0.000 -2.794) 2.794 2.323 ( -0.000 -0.000 6.196) 6.196 2.408 ( 0.000 0.000 -5.609) 5.609 2.420 ( -0.000 -0.000 10.826) 10.826 2.562 ( -0.000 -0.000 0.624) 0.624 2.562 ( -0.000 -0.000 0.624) 0.624 2.611 ( 0.000 0.000 -1.356) 1.356 2.636 ( 0.000 0.000 -0.089) 0.089 2.636 ( 0.000 0.000 -0.089) 0.089 2.691 ( 0.000 0.000 -5.337) 5.337 2.764 ( 0.000 0.000 -7.221) 7.221 2.977 ( -0.000 -0.000 6.128) 6.128 2.977 ( -0.000 -0.000 6.128) 6.128 3.203 ( -0.000 -0.000 2.337) 2.337 3.296 ( -0.000 -0.000 5.366) 5.366 3.296 ( -0.000 -0.000 5.366) 5.366 3.304 ( -0.000 -0.000 6.234) 6.234 3.468 ( -0.000 -0.000 4.117) 4.117 3.508 ( -0.000 -0.000 6.579) 6.579 3.508 ( -0.000 -0.000 6.579) 6.579 3.579 ( 0.000 0.000 -3.979) 3.979 3.632 ( 0.000 0.000 -2.410) 2.410 3.937 ( 0.000 0.000 -1.005) 1.005 4.056 ( -0.000 -0.000 0.541) 0.541 4.056 ( -0.000 -0.000 0.541) 0.541 4.291 ( -0.000 -0.000 1.845) 1.845 4.330 ( -0.000 -0.000 2.629) 2.629 4.330 ( -0.000 -0.000 2.629) 2.629 4.343 ( -0.000 -0.000 11.768) 11.768 4.747 ( 0.000 0.000 -11.734) 11.734 4.747 ( 0.000 0.000 -11.734) 11.734 4.753 ( -0.000 -0.000 18.558) 18.558 5.894 ( 0.000 0.000 -24.207) 24.207 7.474 ( -0.000 -0.000 6.500) 6.500 ======================= Grid point 111 (42/46) ======================= q-point: ( 0.44 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( -0.014 7.049 11.837) 13.777 1.310 ( -0.368 16.029 2.692) 16.258 1.409 ( -1.826 0.570 4.534) 4.921 1.447 ( 1.871 -3.545 4.255) 5.846 1.581 ( 1.840 -0.826 1.017) 2.259 1.669 ( -1.768 -1.714 0.768) 2.580 1.755 ( 0.921 1.209 1.621) 2.222 1.896 ( -2.695 4.027 3.322) 5.874 1.957 ( 1.072 4.627 -3.021) 5.628 1.971 ( -2.583 0.609 1.191) 2.909 1.997 ( 2.703 4.559 2.818) 6.003 2.122 ( 0.166 2.404 6.053) 6.515 2.150 ( 2.167 -1.169 -1.119) 2.704 2.188 ( -1.949 -1.919 1.060) 2.933 2.304 ( 2.851 0.233 0.288) 2.876 2.355 ( -0.360 0.184 -0.606) 0.728 2.399 ( 2.257 1.266 -1.828) 3.169 2.454 ( -7.828 -4.565 -0.587) 9.081 2.491 ( 3.702 -2.518 -3.399) 5.621 2.603 ( -0.769 1.048 4.443) 4.629 2.671 ( 0.425 2.615 1.687) 3.140 2.718 ( -2.076 -0.116 2.434) 3.202 2.745 ( 0.684 -0.941 -3.560) 3.745 2.776 ( 3.337 -3.037 -0.311) 4.523 2.814 ( 0.633 2.364 -0.442) 2.487 2.836 ( -3.412 -1.592 4.361) 5.762 2.977 ( 0.206 -0.246 -3.095) 3.111 3.044 ( 0.193 -0.844 0.045) 0.867 3.104 ( 1.347 -3.100 3.901) 5.161 3.138 ( 0.581 -0.941 -5.709) 5.815 3.189 ( -0.917 -6.369 0.469) 6.452 3.280 ( -0.678 -8.317 4.030) 9.267 3.317 ( 0.095 -0.883 5.134) 5.210 3.333 ( -0.874 -3.306 4.701) 5.813 3.413 ( 0.748 -4.667 10.105) 11.156 3.649 ( 0.565 3.891 -0.175) 3.936 3.756 ( -0.158 2.937 6.652) 7.273 3.819 ( 0.239 -1.542 4.186) 4.468 3.887 ( -0.202 1.667 3.133) 3.555 3.968 ( -0.510 -0.011 1.664) 1.740 4.223 ( 0.947 4.793 -0.036) 4.886 4.288 ( -0.159 1.618 -0.029) 1.626 4.457 ( -0.699 -4.551 -3.429) 5.741 4.597 ( 0.192 0.198 -1.517) 1.542 5.137 ( -0.033 4.473 -6.292) 7.720 5.178 ( 0.068 0.599 -7.213) 7.238 6.599 ( 0.002 -0.046 -8.835) 8.835 7.130 ( -0.000 0.100 6.469) 6.469 ======================= Grid point 133 (43/46) ======================= q-point: ( 0.62 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( -0.000 -0.000 11.063) 11.063 1.508 ( -0.000 -0.000 5.130) 5.130 1.508 ( -0.000 -0.000 5.130) 5.130 1.553 ( 0.000 0.000 -1.765) 1.765 1.611 ( -0.000 -0.000 2.881) 2.881 1.611 ( -0.000 -0.000 2.881) 2.881 1.830 ( -0.000 -0.000 1.381) 1.381 1.887 ( 0.000 0.000 -4.731) 4.731 1.887 ( 0.000 0.000 -4.731) 4.731 2.086 ( -0.000 -0.000 8.154) 8.154 2.147 ( 0.000 0.000 -0.425) 0.425 2.147 ( 0.000 0.000 -0.425) 0.425 2.189 ( 0.000 0.000 -6.073) 6.073 2.195 ( -0.000 -0.000 7.653) 7.653 2.285 ( -0.000 -0.000 0.633) 0.633 2.360 ( 0.000 0.000 -2.922) 2.922 2.360 ( 0.000 0.000 -2.922) 2.922 2.432 ( -0.000 -0.000 6.359) 6.359 2.432 ( -0.000 -0.000 6.359) 6.359 2.549 ( 0.000 0.000 -7.929) 7.929 2.642 ( 0.000 0.000 -1.615) 1.615 2.740 ( -0.000 -0.000 0.274) 0.274 2.807 ( 0.000 0.000 -6.267) 6.267 2.807 ( 0.000 0.000 -6.267) 6.267 2.826 ( -0.000 -0.000 3.531) 3.531 2.826 ( -0.000 -0.000 3.531) 3.531 2.894 ( 0.000 0.000 -5.222) 5.222 3.139 ( -0.000 -0.000 8.467) 8.467 3.139 ( -0.000 -0.000 8.467) 8.467 3.146 ( -0.000 -0.000 3.103) 3.103 3.154 ( -0.000 -0.000 7.931) 7.931 3.347 ( -0.000 -0.000 7.507) 7.507 3.394 ( -0.000 -0.000 4.656) 4.656 3.394 ( -0.000 -0.000 4.656) 4.656 3.608 ( 0.000 0.000 -3.148) 3.148 3.797 ( -0.000 -0.000 24.115) 24.115 3.812 ( 0.000 0.000 -8.506) 8.506 3.975 ( -0.000 -0.000 7.071) 7.071 3.975 ( -0.000 -0.000 7.071) 7.071 3.999 ( -0.000 -0.000 3.526) 3.526 4.281 ( 0.000 0.000 -1.463) 1.463 4.301 ( -0.000 -0.000 0.214) 0.214 4.301 ( -0.000 -0.000 0.214) 0.214 4.621 ( -0.000 -0.000 0.843) 0.843 4.992 ( 0.000 0.000 -11.100) 11.100 4.992 ( 0.000 0.000 -11.100) 11.100 6.327 ( 0.000 0.000 -17.215) 17.215 7.302 ( -0.000 -0.000 9.210) 9.210 ======================= Grid point 139 (44/46) ======================= q-point: ( 0.38 -0.38 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( -7.854 0.096 0.000) 7.854 1.281 ( -18.174 -0.203 0.000) 18.175 1.347 ( 0.313 -1.920 -0.000) 1.946 1.398 ( 4.192 2.082 -0.000) 4.681 1.570 ( 0.351 1.021 0.000) 1.080 1.658 ( 0.646 -0.457 -0.000) 0.791 1.729 ( 2.845 -0.353 -0.000) 2.867 1.864 ( -2.309 -3.568 -0.000) 4.250 1.926 ( -1.821 -0.267 0.000) 1.841 1.975 ( 0.093 0.444 0.000) 0.454 1.984 ( -17.962 2.760 0.000) 18.173 2.034 ( 2.537 -0.019 -0.000) 2.537 2.215 ( 0.062 -0.560 -0.000) 0.563 2.229 ( 1.421 0.537 -0.000) 1.519 2.279 ( -0.483 3.135 0.000) 3.172 2.345 ( -3.916 -0.094 0.000) 3.917 2.415 ( -2.790 -4.763 -0.000) 5.520 2.453 ( 4.653 4.078 -0.000) 6.187 2.528 ( 4.253 1.187 -0.000) 4.416 2.553 ( -1.357 0.099 0.000) 1.361 2.656 ( 2.981 -7.102 -0.000) 7.702 2.685 ( -2.362 -0.356 0.000) 2.389 2.735 ( -2.287 0.304 0.000) 2.307 2.760 ( -2.804 2.607 0.000) 3.829 2.796 ( 6.824 0.117 -0.000) 6.825 2.894 ( -1.171 0.319 0.000) 1.213 2.985 ( 5.278 0.809 -0.000) 5.340 3.011 ( 1.255 1.579 0.000) 2.017 3.071 ( 9.404 -1.721 -0.000) 9.560 3.166 ( -1.694 1.508 0.000) 2.268 3.196 ( 0.292 -2.075 -0.000) 2.095 3.208 ( 11.479 0.194 -0.000) 11.481 3.308 ( 5.379 0.453 -0.000) 5.398 3.332 ( -0.667 -2.130 -0.000) 2.232 3.367 ( 2.024 2.322 0.000) 3.080 3.576 ( -5.500 0.161 0.000) 5.503 3.657 ( 1.763 -0.166 -0.000) 1.771 3.816 ( 1.208 0.024 -0.000) 1.208 3.834 ( -2.486 0.057 0.000) 2.486 3.947 ( -0.747 -0.407 0.000) 0.851 4.221 ( -6.226 0.042 0.000) 6.226 4.289 ( -1.901 0.737 0.000) 2.039 4.500 ( 2.718 -0.913 -0.000) 2.867 4.617 ( 2.401 0.306 -0.000) 2.420 5.205 ( -4.952 -0.138 0.000) 4.954 5.257 ( 0.160 0.170 0.000) 0.234 6.691 ( 0.048 0.002 -0.000) 0.049 7.059 ( -0.077 0.000 0.000) 0.077 ======================= Grid point 162 (45/46) ======================= q-point: ( 0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( -0.000 -0.000 11.576) 11.576 1.406 ( -0.000 -0.000 4.306) 4.306 1.406 ( -0.000 -0.000 4.306) 4.306 1.571 ( -0.000 -0.000 1.258) 1.258 1.571 ( -0.000 -0.000 1.258) 1.258 1.576 ( 0.000 0.000 -0.535) 0.535 1.761 ( -0.000 -0.000 5.072) 5.072 1.915 ( -0.000 -0.000 6.761) 6.761 1.974 ( 0.000 0.000 -2.188) 2.188 1.974 ( 0.000 0.000 -2.188) 2.188 2.056 ( -0.000 -0.000 5.933) 5.933 2.132 ( 0.000 0.000 -1.638) 1.638 2.132 ( 0.000 0.000 -1.638) 1.638 2.279 ( -0.000 -0.000 0.239) 0.239 2.315 ( -0.000 -0.000 3.641) 3.641 2.315 ( -0.000 -0.000 3.641) 3.641 2.375 ( 0.000 0.000 -11.075) 11.075 2.451 ( 0.000 0.000 -2.728) 2.728 2.451 ( 0.000 0.000 -2.728) 2.728 2.654 ( 0.000 0.000 -0.628) 0.628 2.693 ( -0.000 -0.000 4.306) 4.306 2.693 ( -0.000 -0.000 4.306) 4.306 2.719 ( -0.000 -0.000 1.013) 1.013 2.735 ( 0.000 0.000 -7.444) 7.444 2.859 ( -0.000 -0.000 5.815) 5.815 2.859 ( -0.000 -0.000 5.815) 5.815 2.977 ( 0.000 0.000 -2.715) 2.715 2.984 ( -0.000 -0.000 7.882) 7.882 3.087 ( -0.000 -0.000 2.246) 2.246 3.132 ( 0.000 0.000 -7.856) 7.856 3.132 ( 0.000 0.000 -7.856) 7.856 3.152 ( -0.000 -0.000 11.096) 11.096 3.309 ( -0.000 -0.000 2.629) 2.629 3.309 ( -0.000 -0.000 2.629) 2.629 3.364 ( -0.000 -0.000 12.885) 12.885 3.704 ( 0.000 0.000 -5.500) 5.500 3.789 ( -0.000 -0.000 10.100) 10.100 3.789 ( -0.000 -0.000 10.100) 10.100 3.896 ( -0.000 -0.000 0.448) 0.448 3.974 ( -0.000 -0.000 1.004) 1.004 4.305 ( 0.000 0.000 -0.311) 0.311 4.305 ( 0.000 0.000 -0.311) 0.311 4.363 ( 0.000 0.000 -5.342) 5.342 4.614 ( -0.000 -0.000 0.175) 0.175 5.183 ( 0.000 0.000 -6.737) 6.737 5.183 ( 0.000 0.000 -6.737) 6.737 6.598 ( 0.000 0.000 -8.831) 8.831 7.131 ( -0.000 -0.000 6.479) 6.479 ======================= Grid point 166 (46/46) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( -0.000 0.000 0.000) 0.000 1.355 ( -0.000 0.000 0.000) 0.000 1.355 ( 0.000 0.000 0.000) 0.000 1.558 ( -0.000 0.000 0.000) 0.000 1.558 ( -0.000 0.000 0.000) 0.000 1.581 ( 0.000 0.000 0.000) 0.000 1.688 ( -0.000 0.000 0.000) 0.000 1.841 ( -0.000 0.000 0.000) 0.000 1.974 ( -0.000 -0.000 -0.000) 0.000 1.974 ( 0.000 0.000 -0.000) 0.000 1.983 ( -0.000 0.000 0.000) 0.000 2.214 ( -0.000 0.000 0.000) 0.000 2.214 ( 0.000 0.000 0.000) 0.000 2.267 ( 0.000 -0.000 -0.000) 0.000 2.267 ( 0.000 0.000 0.000) 0.000 2.277 ( -0.000 -0.000 0.000) 0.000 2.455 ( -0.000 -0.000 0.000) 0.000 2.455 ( -0.000 0.000 0.000) 0.000 2.565 ( -0.000 0.000 0.000) 0.000 2.623 ( 0.000 -0.000 -0.000) 0.000 2.634 ( -0.000 -0.000 0.000) 0.000 2.634 ( -0.000 0.000 0.000) 0.000 2.709 ( -0.000 0.000 0.000) 0.000 2.804 ( 0.000 -0.000 -0.000) 0.000 2.804 ( 0.000 0.000 -0.000) 0.000 2.806 ( -0.000 0.000 0.000) 0.000 2.911 ( 0.000 0.000 0.000) 0.000 2.992 ( 0.000 0.000 0.000) 0.000 3.005 ( 0.000 0.000 0.000) 0.000 3.063 ( 0.000 0.000 0.000) 0.000 3.191 ( -0.000 0.000 0.000) 0.000 3.191 ( 0.000 0.000 0.000) 0.000 3.245 ( -0.000 0.000 0.000) 0.000 3.346 ( -0.000 0.000 0.000) 0.000 3.346 ( 0.000 0.000 0.000) 0.000 3.638 ( 0.000 -0.000 -0.000) 0.000 3.638 ( 0.000 0.000 0.000) 0.000 3.797 ( -0.000 0.000 0.000) 0.000 3.852 ( 0.000 0.000 0.000) 0.000 3.959 ( -0.000 0.000 0.000) 0.000 4.308 ( -0.000 0.000 0.000) 0.000 4.308 ( 0.000 0.000 0.000) 0.000 4.430 ( -0.000 0.000 0.000) 0.000 4.612 ( 0.000 0.000 0.000) 0.000 5.255 ( -0.000 0.000 0.000) 0.000 5.255 ( 0.000 0.000 0.000) 0.000 6.690 ( 0.000 0.000 0.000) 0.000 7.060 ( 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 3/12288 10.0 101.128 101.128 60.048 0.000 -0.000 0.000 3/12288 20.0 12.648 12.648 9.655 0.000 -0.000 0.000 3/12288 30.0 4.942 4.942 4.328 0.000 -0.000 0.000 3/12288 40.0 2.944 2.944 2.811 0.000 -0.000 0.000 3/12288 50.0 2.107 2.107 2.154 0.000 -0.000 0.000 3/12288 60.0 1.655 1.655 1.793 0.000 -0.000 0.000 3/12288 70.0 1.371 1.371 1.560 0.000 -0.000 0.000 3/12288 80.0 1.175 1.175 1.393 0.000 -0.000 0.000 3/12288 90.0 1.030 1.030 1.264 0.000 -0.000 0.000 3/12288 100.0 0.919 0.919 1.160 0.000 -0.000 0.000 3/12288 110.0 0.830 0.830 1.073 0.000 -0.000 0.000 3/12288 120.0 0.757 0.757 0.999 0.000 -0.000 0.000 3/12288 130.0 0.696 0.696 0.935 0.000 -0.000 0.000 3/12288 140.0 0.645 0.645 0.878 0.000 -0.000 0.000 3/12288 150.0 0.601 0.601 0.828 0.000 -0.000 0.000 3/12288 160.0 0.562 0.562 0.784 0.000 -0.000 0.000 3/12288 170.0 0.528 0.528 0.744 0.000 -0.000 0.000 3/12288 180.0 0.499 0.499 0.708 0.000 -0.000 0.000 3/12288 190.0 0.472 0.472 0.675 0.000 -0.000 0.000 3/12288 200.0 0.448 0.448 0.645 0.000 -0.000 0.000 3/12288 210.0 0.426 0.426 0.617 0.000 -0.000 0.000 3/12288 220.0 0.407 0.407 0.592 0.000 -0.000 0.000 3/12288 230.0 0.389 0.389 0.569 0.000 -0.000 0.000 3/12288 240.0 0.373 0.373 0.548 0.000 -0.000 0.000 3/12288 250.0 0.358 0.358 0.528 0.000 -0.000 0.000 3/12288 260.0 0.344 0.344 0.509 0.000 -0.000 0.000 3/12288 270.0 0.331 0.331 0.492 0.000 -0.000 0.000 3/12288 280.0 0.319 0.319 0.476 0.000 -0.000 0.000 3/12288 290.0 0.308 0.308 0.460 0.000 -0.000 0.000 3/12288 300.0 0.298 0.298 0.446 0.000 -0.000 0.000 3/12288 310.0 0.288 0.288 0.433 0.000 -0.000 0.000 3/12288 320.0 0.279 0.279 0.420 0.000 -0.000 0.000 3/12288 330.0 0.271 0.271 0.408 0.000 -0.000 0.000 3/12288 340.0 0.263 0.263 0.397 0.000 -0.000 0.000 3/12288 350.0 0.255 0.255 0.387 0.000 -0.000 0.000 3/12288 360.0 0.248 0.248 0.377 0.000 -0.000 0.000 3/12288 370.0 0.241 0.241 0.367 0.000 -0.000 0.000 3/12288 380.0 0.235 0.235 0.358 0.000 -0.000 0.000 3/12288 390.0 0.229 0.229 0.349 0.000 -0.000 0.000 3/12288 400.0 0.223 0.223 0.341 0.000 -0.000 0.000 3/12288 410.0 0.218 0.218 0.333 0.000 -0.000 0.000 3/12288 420.0 0.213 0.213 0.326 0.000 -0.000 0.000 3/12288 430.0 0.208 0.208 0.319 0.000 -0.000 0.000 3/12288 440.0 0.203 0.203 0.312 0.000 -0.000 0.000 3/12288 450.0 0.198 0.198 0.305 0.000 -0.000 0.000 3/12288 460.0 0.194 0.194 0.299 0.000 -0.000 0.000 3/12288 470.0 0.190 0.190 0.293 0.000 -0.000 0.000 3/12288 480.0 0.186 0.186 0.287 0.000 -0.000 0.000 3/12288 490.0 0.182 0.182 0.281 0.000 -0.000 0.000 3/12288 500.0 0.179 0.179 0.276 0.000 -0.000 0.000 3/12288 510.0 0.175 0.175 0.271 0.000 -0.000 0.000 3/12288 520.0 0.172 0.172 0.266 0.000 -0.000 0.000 3/12288 530.0 0.168 0.168 0.261 0.000 -0.000 0.000 3/12288 540.0 0.165 0.165 0.256 0.000 -0.000 0.000 3/12288 550.0 0.162 0.162 0.252 0.000 -0.000 0.000 3/12288 560.0 0.159 0.159 0.248 0.000 -0.000 0.000 3/12288 570.0 0.157 0.157 0.244 0.000 -0.000 0.000 3/12288 580.0 0.154 0.154 0.240 0.000 -0.000 0.000 3/12288 590.0 0.151 0.151 0.236 0.000 -0.000 0.000 3/12288 600.0 0.149 0.149 0.232 0.000 -0.000 0.000 3/12288 610.0 0.146 0.146 0.228 0.000 -0.000 0.000 3/12288 620.0 0.144 0.144 0.225 0.000 -0.000 0.000 3/12288 630.0 0.142 0.142 0.221 0.000 -0.000 0.000 3/12288 640.0 0.140 0.140 0.218 0.000 -0.000 0.000 3/12288 650.0 0.137 0.137 0.215 0.000 -0.000 0.000 3/12288 660.0 0.135 0.135 0.212 0.000 -0.000 0.000 3/12288 670.0 0.133 0.133 0.209 0.000 -0.000 0.000 3/12288 680.0 0.131 0.131 0.206 0.000 -0.000 0.000 3/12288 690.0 0.129 0.129 0.203 0.000 -0.000 0.000 3/12288 700.0 0.128 0.128 0.200 0.000 -0.000 0.000 3/12288 710.0 0.126 0.126 0.197 0.000 -0.000 0.000 3/12288 720.0 0.124 0.124 0.195 0.000 -0.000 0.000 3/12288 730.0 0.122 0.122 0.192 0.000 -0.000 0.000 3/12288 740.0 0.121 0.121 0.190 0.000 -0.000 0.000 3/12288 750.0 0.119 0.119 0.187 0.000 -0.000 0.000 3/12288 760.0 0.118 0.118 0.185 0.000 -0.000 0.000 3/12288 770.0 0.116 0.116 0.182 0.000 -0.000 0.000 3/12288 780.0 0.115 0.115 0.180 0.000 -0.000 0.000 3/12288 790.0 0.113 0.113 0.178 0.000 -0.000 0.000 3/12288 800.0 0.112 0.112 0.176 0.000 -0.000 0.000 3/12288 810.0 0.110 0.110 0.174 0.000 -0.000 0.000 3/12288 820.0 0.109 0.109 0.172 0.000 -0.000 0.000 3/12288 830.0 0.108 0.108 0.170 0.000 -0.000 0.000 3/12288 840.0 0.106 0.106 0.168 0.000 -0.000 0.000 3/12288 850.0 0.105 0.105 0.166 0.000 -0.000 0.000 3/12288 860.0 0.104 0.104 0.164 0.000 -0.000 0.000 3/12288 870.0 0.103 0.103 0.162 0.000 -0.000 0.000 3/12288 880.0 0.102 0.102 0.160 0.000 -0.000 0.000 3/12288 890.0 0.100 0.100 0.159 0.000 -0.000 0.000 3/12288 900.0 0.099 0.099 0.157 0.000 -0.000 0.000 3/12288 910.0 0.098 0.098 0.155 0.000 -0.000 0.000 3/12288 920.0 0.097 0.097 0.153 0.000 -0.000 0.000 3/12288 930.0 0.096 0.096 0.152 0.000 -0.000 0.000 3/12288 940.0 0.095 0.095 0.150 0.000 -0.000 0.000 3/12288 950.0 0.094 0.094 0.149 0.000 -0.000 0.000 3/12288 960.0 0.093 0.093 0.147 0.000 -0.000 0.000 3/12288 970.0 0.092 0.092 0.146 0.000 -0.000 0.000 3/12288 980.0 0.091 0.091 0.144 0.000 -0.000 0.000 3/12288 990.0 0.090 0.090 0.143 0.000 -0.000 0.000 3/12288 1000.0 0.089 0.089 0.142 0.000 -0.000 0.000 3/12288 Thermal conductivity related properties were written into "kappa-m4416.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:47:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|