----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:35:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.764598075048930 0.000000000000000 0.000000000000000 b -2.882299037524465 4.992288375599247 0.000000000000000 c 0.000000000000000 0.000000000000000 10.327438620000001 Atomic positions (fractional): *1 K 0.00000000000000 0.00000000000000 0.17604688746189 39.098 2 K 0.00000000000000 0.00000000000000 0.82395311253811 39.098 *3 K 0.66666666666667 0.33333333333333 0.38743503758837 39.098 4 K 0.33333333333333 0.66666666666667 0.61256496241163 39.098 *5 Hf 0.66666666666667 0.33333333333333 0.02314058227354 178.490 6 Hf 0.33333333333333 0.66666666666667 0.97685941772646 178.490 *7 Hf 0.00000000000000 0.00000000000000 0.50000000000000 178.490 *8 Hf 0.66666666666667 0.33333333333333 0.71714851835626 178.490 9 Hf 0.33333333333333 0.66666666666667 0.28285148164374 178.490 *10 O 0.66985390303989 0.83492695151995 0.37878566831265 15.999 11 O 0.16507304848005 0.33014609696011 0.37878566831265 15.999 12 O 0.16507304848005 0.83492695151995 0.37878566831265 15.999 13 O 0.83492695151995 0.16507304848005 0.62121433168735 15.999 14 O 0.83492695151995 0.66985390303989 0.62121433168735 15.999 15 O 0.33014609696011 0.16507304848005 0.62121433168735 15.999 *16 O 0.02004552407229 0.51002276203614 0.12236257066751 15.999 17 O 0.48997723796386 0.97995447592771 0.12236257066751 15.999 18 O 0.48997723796386 0.51002276203614 0.12236257066751 15.999 19 O 0.51002276203614 0.48997723796386 0.87763742933249 15.999 20 O 0.51002276203614 0.02004552407229 0.87763742933249 15.999 21 O 0.97995447592771 0.48997723796386 0.87763742933249 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.764598075048930 0.000000000000000 0.000000000000000 b -2.882299037524465 4.992288375599247 0.000000000000000 c 0.000000000000000 0.000000000000000 10.327438620000001 Atomic positions (fractional): *1 K 0.00000000000000 0.00000000000000 0.17604688746189 39.098 > 1 2 K 0.00000000000000 0.00000000000000 0.82395311253811 39.098 > 2 *3 K 0.66666666666667 0.33333333333333 0.38743503758837 39.098 > 3 4 K 0.33333333333333 0.66666666666667 0.61256496241163 39.098 > 4 *5 Hf 0.66666666666667 0.33333333333333 0.02314058227354 178.490 > 5 6 Hf 0.33333333333333 0.66666666666667 0.97685941772646 178.490 > 6 *7 Hf 0.00000000000000 0.00000000000000 0.50000000000000 178.490 > 7 *8 Hf 0.66666666666667 0.33333333333333 0.71714851835626 178.490 > 8 9 Hf 0.33333333333333 0.66666666666667 0.28285148164374 178.490 > 9 *10 O 0.66985390303989 0.83492695151995 0.37878566831265 15.999 > 10 11 O 0.16507304848005 0.33014609696011 0.37878566831265 15.999 > 11 12 O 0.16507304848005 0.83492695151995 0.37878566831265 15.999 > 12 13 O 0.83492695151995 0.16507304848005 0.62121433168735 15.999 > 13 14 O 0.83492695151995 0.66985390303989 0.62121433168735 15.999 > 14 15 O 0.33014609696011 0.16507304848005 0.62121433168735 15.999 > 15 *16 O 0.02004552407229 0.51002276203614 0.12236257066751 15.999 > 16 17 O 0.48997723796386 0.97995447592771 0.12236257066751 15.999 > 17 18 O 0.48997723796386 0.51002276203614 0.12236257066751 15.999 > 18 19 O 0.51002276203614 0.48997723796386 0.87763742933249 15.999 > 19 20 O 0.51002276203614 0.02004552407229 0.87763742933249 15.999 > 20 21 O 0.97995447592771 0.48997723796386 0.87763742933249 15.999 > 21 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.529196150097860 0.000000000000000 0.000000000000000 b -5.764598075048930 9.984576751198494 0.000000000000000 c 0.000000000000000 0.000000000000000 10.327438620000001 Atomic positions (fractional): *1 K 0.00000000000000 0.00000000000000 0.17604688746189 39.098 > 1 2 K 0.50000000000000 0.00000000000000 0.17604688746189 39.098 > 1 3 K 0.00000000000000 0.50000000000000 0.17604688746189 39.098 > 1 4 K 0.50000000000000 0.50000000000000 0.17604688746189 39.098 > 1 5 K 0.00000000000000 0.00000000000000 0.82395311253811 39.098 > 2 6 K 0.50000000000000 0.00000000000000 0.82395311253811 39.098 > 2 7 K 0.00000000000000 0.50000000000000 0.82395311253811 39.098 > 2 8 K 0.50000000000000 0.50000000000000 0.82395311253811 39.098 > 2 *9 K 0.33333333333333 0.16666666666667 0.38743503758837 39.098 > 3 10 K 0.83333333333333 0.16666666666667 0.38743503758837 39.098 > 3 11 K 0.33333333333333 0.66666666666667 0.38743503758837 39.098 > 3 12 K 0.83333333333333 0.66666666666667 0.38743503758837 39.098 > 3 13 K 0.16666666666667 0.33333333333333 0.61256496241163 39.098 > 4 14 K 0.66666666666667 0.33333333333333 0.61256496241163 39.098 > 4 15 K 0.16666666666667 0.83333333333333 0.61256496241163 39.098 > 4 16 K 0.66666666666667 0.83333333333333 0.61256496241163 39.098 > 4 *17 Hf 0.33333333333333 0.16666666666667 0.02314058227354 178.490 > 5 18 Hf 0.83333333333333 0.16666666666667 0.02314058227354 178.490 > 5 19 Hf 0.33333333333333 0.66666666666667 0.02314058227354 178.490 > 5 20 Hf 0.83333333333333 0.66666666666667 0.02314058227354 178.490 > 5 21 Hf 0.16666666666667 0.33333333333333 0.97685941772646 178.490 > 6 22 Hf 0.66666666666667 0.33333333333333 0.97685941772646 178.490 > 6 23 Hf 0.16666666666667 0.83333333333333 0.97685941772646 178.490 > 6 24 Hf 0.66666666666667 0.83333333333333 0.97685941772646 178.490 > 6 *25 Hf 0.00000000000000 0.00000000000000 0.50000000000000 178.490 > 7 26 Hf 0.50000000000000 0.00000000000000 0.50000000000000 178.490 > 7 27 Hf 0.00000000000000 0.50000000000000 0.50000000000000 178.490 > 7 28 Hf 0.50000000000000 0.50000000000000 0.50000000000000 178.490 > 7 *29 Hf 0.33333333333333 0.16666666666667 0.71714851835626 178.490 > 8 30 Hf 0.83333333333333 0.16666666666667 0.71714851835626 178.490 > 8 31 Hf 0.33333333333333 0.66666666666667 0.71714851835626 178.490 > 8 32 Hf 0.83333333333333 0.66666666666667 0.71714851835626 178.490 > 8 33 Hf 0.16666666666667 0.33333333333333 0.28285148164374 178.490 > 9 34 Hf 0.66666666666667 0.33333333333333 0.28285148164374 178.490 > 9 35 Hf 0.16666666666667 0.83333333333333 0.28285148164374 178.490 > 9 36 Hf 0.66666666666667 0.83333333333333 0.28285148164374 178.490 > 9 *37 O 0.33492695151995 0.41746347575997 0.37878566831265 15.999 > 10 38 O 0.83492695151995 0.41746347575997 0.37878566831265 15.999 > 10 39 O 0.33492695151995 0.91746347575997 0.37878566831265 15.999 > 10 40 O 0.83492695151995 0.91746347575997 0.37878566831265 15.999 > 10 41 O 0.08253652424003 0.16507304848005 0.37878566831265 15.999 > 11 42 O 0.58253652424003 0.16507304848005 0.37878566831265 15.999 > 11 43 O 0.08253652424003 0.66507304848005 0.37878566831265 15.999 > 11 44 O 0.58253652424003 0.66507304848005 0.37878566831265 15.999 > 11 45 O 0.08253652424003 0.41746347575997 0.37878566831265 15.999 > 12 46 O 0.58253652424003 0.41746347575997 0.37878566831265 15.999 > 12 47 O 0.08253652424003 0.91746347575997 0.37878566831265 15.999 > 12 48 O 0.58253652424003 0.91746347575997 0.37878566831265 15.999 > 12 49 O 0.41746347575997 0.08253652424003 0.62121433168735 15.999 > 13 50 O 0.91746347575997 0.08253652424003 0.62121433168735 15.999 > 13 51 O 0.41746347575997 0.58253652424003 0.62121433168735 15.999 > 13 52 O 0.91746347575997 0.58253652424003 0.62121433168735 15.999 > 13 53 O 0.41746347575997 0.33492695151995 0.62121433168735 15.999 > 14 54 O 0.91746347575997 0.33492695151995 0.62121433168735 15.999 > 14 55 O 0.41746347575997 0.83492695151995 0.62121433168735 15.999 > 14 56 O 0.91746347575997 0.83492695151995 0.62121433168735 15.999 > 14 57 O 0.16507304848005 0.08253652424003 0.62121433168735 15.999 > 15 58 O 0.66507304848005 0.08253652424003 0.62121433168735 15.999 > 15 59 O 0.16507304848005 0.58253652424003 0.62121433168735 15.999 > 15 60 O 0.66507304848005 0.58253652424003 0.62121433168735 15.999 > 15 *61 O 0.01002276203614 0.25501138101807 0.12236257066751 15.999 > 16 62 O 0.51002276203614 0.25501138101807 0.12236257066751 15.999 > 16 63 O 0.01002276203614 0.75501138101807 0.12236257066751 15.999 > 16 64 O 0.51002276203614 0.75501138101807 0.12236257066751 15.999 > 16 65 O 0.24498861898193 0.48997723796386 0.12236257066751 15.999 > 17 66 O 0.74498861898193 0.48997723796386 0.12236257066751 15.999 > 17 67 O 0.24498861898193 0.98997723796386 0.12236257066751 15.999 > 17 68 O 0.74498861898193 0.98997723796386 0.12236257066751 15.999 > 17 69 O 0.24498861898193 0.25501138101807 0.12236257066751 15.999 > 18 70 O 0.74498861898193 0.25501138101807 0.12236257066751 15.999 > 18 71 O 0.24498861898193 0.75501138101807 0.12236257066751 15.999 > 18 72 O 0.74498861898193 0.75501138101807 0.12236257066751 15.999 > 18 73 O 0.25501138101807 0.24498861898193 0.87763742933249 15.999 > 19 74 O 0.75501138101807 0.24498861898193 0.87763742933249 15.999 > 19 75 O 0.25501138101807 0.74498861898193 0.87763742933249 15.999 > 19 76 O 0.75501138101807 0.74498861898193 0.87763742933249 15.999 > 19 77 O 0.25501138101807 0.01002276203614 0.87763742933249 15.999 > 20 78 O 0.75501138101807 0.01002276203614 0.87763742933249 15.999 > 20 79 O 0.25501138101807 0.51002276203614 0.87763742933249 15.999 > 20 80 O 0.75501138101807 0.51002276203614 0.87763742933249 15.999 > 20 81 O 0.48997723796386 0.24498861898193 0.87763742933249 15.999 > 21 82 O 0.98997723796386 0.24498861898193 0.87763742933249 15.999 > 21 83 O 0.48997723796386 0.74498861898193 0.87763742933249 15.999 > 21 84 O 0.98997723796386 0.74498861898193 0.87763742933249 15.999 > 21 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9656199 0.0000000 0.0000000 -0.0000000 3.9656199 0.0000000 0.0000000 0.0000000 3.9012830 -------------------------- Born effective charges -------------------------- 1 K 1.2248281 0.0000000 -0.0000000 -0.0000000 1.2248281 0.0000000 0.0000000 0.0000000 1.1093438 2 K 1.2248281 0.0000000 -0.0000000 -0.0000000 1.2248281 0.0000000 0.0000000 0.0000000 1.1093438 3 K 1.1994746 0.0000000 -0.0000000 -0.0000000 1.1994746 0.0000000 0.0000000 0.0000000 1.1670701 4 K 1.1994746 0.0000000 -0.0000000 -0.0000000 1.1994746 0.0000000 0.0000000 0.0000000 1.1670701 5 Hf 4.3174653 -0.0000000 -0.0000000 0.0000000 4.3174653 0.0000000 0.0000000 0.0000000 3.9100171 6 Hf 4.3174653 -0.0000000 -0.0000000 0.0000000 4.3174653 0.0000000 0.0000000 0.0000000 3.9100171 7 Hf 6.1628673 0.0000000 -0.0000000 0.0000000 6.1628673 0.0000000 0.0000000 0.0000000 6.2886967 8 Hf 5.0582982 0.0000000 -0.0000000 -0.0000000 5.0582982 0.0000000 0.0000000 0.0000000 5.3134873 9 Hf 5.0582982 0.0000000 -0.0000000 -0.0000000 5.0582982 0.0000000 0.0000000 0.0000000 5.3134873 10 O -3.3180038 -1.1042787 -1.3673379 -1.1042787 -2.0428925 -0.7894329 -1.2160235 -0.7020715 -2.4364428 11 O -1.4053369 0.0000000 -0.0000000 0.0000000 -3.9555594 1.5788658 0.0000000 1.4041430 -2.4364428 12 O -3.3180038 1.1042787 1.3673379 1.1042787 -2.0428925 -0.7894329 1.2160235 -0.7020715 -2.4364428 13 O -3.3180038 1.1042787 1.3673379 1.1042787 -2.0428925 -0.7894329 1.2160235 -0.7020715 -2.4364428 14 O -1.4053369 0.0000000 -0.0000000 0.0000000 -3.9555594 1.5788658 0.0000000 1.4041430 -2.4364428 15 O -3.3180038 -1.1042787 -1.3673379 -1.1042787 -2.0428925 -0.7894329 -1.2160235 -0.7020715 -2.4364428 16 O -2.8665104 -1.0157761 -0.5812705 -1.0157761 -1.6935932 -0.3355967 -0.4763664 -0.2750302 -2.4449794 17 O -1.1071346 0.0000000 -0.0000000 0.0000000 -3.4529690 0.6711934 -0.0000000 0.5500605 -2.4449794 18 O -2.8665104 1.0157761 0.5812705 1.0157761 -1.6935932 -0.3355967 0.4763664 -0.2750302 -2.4449794 19 O -2.8665104 1.0157761 0.5812705 1.0157761 -1.6935932 -0.3355967 0.4763664 -0.2750302 -2.4449794 20 O -1.1071346 0.0000000 -0.0000000 0.0000000 -3.4529690 0.6711934 -0.0000000 0.5500605 -2.4449794 21 O -2.8665104 -1.0157761 -0.5812705 -1.0157761 -1.6935932 -0.3355967 -0.4763664 -0.2750302 -2.4449794 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 252/252 Permutation basis: 8190/8190 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 758 Number of blocks in projector: 490 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 335 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 281 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 142 Use standard eigh solver. Tree of FC basis block matrices: - (758, 738), data: False |-- (142, 135), data: True |-- (281, 277), data: True |-- (335, 326), data: True ----- Solver_atoms: 1 -- 84 / 84 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 240 - Time: 0.516 Solver_block: 200 / 240 - Time: 0.523 Solver_block: 240 / 240 - Time: 0.248 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.303 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 252/252 Permutation basis: 8190/8190 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 758 Number of blocks in projector: 490 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 335 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 281 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 142 Use standard eigh solver. Tree of FC basis block matrices: - (758, 738), data: False |-- (142, 135), data: True |-- (281, 277), data: True |-- (335, 326), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 04:35:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:35:43]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.764598075048930 0.000000000000000 0.000000000000000 b -2.882299037524465 4.992288375599247 0.000000000000000 c 0.000000000000000 0.000000000000000 10.327438620000001 Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.17604688746189 39.098 2 K 0.00000000000000 0.00000000000000 0.82395311253811 39.098 3 K 0.66666666666667 0.33333333333333 0.38743503758837 39.098 4 K 0.33333333333333 0.66666666666667 0.61256496241163 39.098 5 Hf 0.66666666666667 0.33333333333333 0.02314058227354 178.490 6 Hf 0.33333333333333 0.66666666666667 0.97685941772646 178.490 7 Hf 0.00000000000000 0.00000000000000 0.50000000000000 178.490 8 Hf 0.66666666666667 0.33333333333333 0.71714851835626 178.490 9 Hf 0.33333333333333 0.66666666666667 0.28285148164374 178.490 10 O 0.66985390303989 0.83492695151995 0.37878566831265 15.999 11 O 0.16507304848005 0.33014609696011 0.37878566831265 15.999 12 O 0.16507304848005 0.83492695151995 0.37878566831265 15.999 13 O 0.83492695151995 0.16507304848005 0.62121433168735 15.999 14 O 0.83492695151995 0.66985390303989 0.62121433168735 15.999 15 O 0.33014609696011 0.16507304848005 0.62121433168735 15.999 16 O 0.02004552407229 0.51002276203614 0.12236257066751 15.999 17 O 0.48997723796386 0.97995447592771 0.12236257066751 15.999 18 O 0.48997723796386 0.51002276203614 0.12236257066751 15.999 19 O 0.51002276203614 0.48997723796386 0.87763742933249 15.999 20 O 0.51002276203614 0.02004552407229 0.87763742933249 15.999 21 O 0.97995447592771 0.48997723796386 0.87763742933249 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.529196150097860 0.000000000000000 0.000000000000000 b -5.764598075048930 9.984576751198494 0.000000000000000 c 0.000000000000000 0.000000000000000 10.327438620000001 Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.17604688746189 39.098 > 1 2 K 0.50000000000000 0.00000000000000 0.17604688746189 39.098 > 1 3 K 0.00000000000000 0.50000000000000 0.17604688746189 39.098 > 1 4 K 0.50000000000000 0.50000000000000 0.17604688746189 39.098 > 1 5 K 0.00000000000000 0.00000000000000 0.82395311253811 39.098 > 5 6 K 0.50000000000000 0.00000000000000 0.82395311253811 39.098 > 5 7 K 0.00000000000000 0.50000000000000 0.82395311253811 39.098 > 5 8 K 0.50000000000000 0.50000000000000 0.82395311253811 39.098 > 5 9 K 0.33333333333333 0.16666666666667 0.38743503758837 39.098 > 9 10 K 0.83333333333333 0.16666666666667 0.38743503758837 39.098 > 9 11 K 0.33333333333333 0.66666666666667 0.38743503758837 39.098 > 9 12 K 0.83333333333333 0.66666666666667 0.38743503758837 39.098 > 9 13 K 0.16666666666667 0.33333333333333 0.61256496241163 39.098 > 13 14 K 0.66666666666667 0.33333333333333 0.61256496241163 39.098 > 13 15 K 0.16666666666667 0.83333333333333 0.61256496241163 39.098 > 13 16 K 0.66666666666667 0.83333333333333 0.61256496241163 39.098 > 13 17 Hf 0.33333333333333 0.16666666666667 0.02314058227354 178.490 > 17 18 Hf 0.83333333333333 0.16666666666667 0.02314058227354 178.490 > 17 19 Hf 0.33333333333333 0.66666666666667 0.02314058227354 178.490 > 17 20 Hf 0.83333333333333 0.66666666666667 0.02314058227354 178.490 > 17 21 Hf 0.16666666666667 0.33333333333333 0.97685941772646 178.490 > 21 22 Hf 0.66666666666667 0.33333333333333 0.97685941772646 178.490 > 21 23 Hf 0.16666666666667 0.83333333333333 0.97685941772646 178.490 > 21 24 Hf 0.66666666666667 0.83333333333333 0.97685941772646 178.490 > 21 25 Hf 0.00000000000000 0.00000000000000 0.50000000000000 178.490 > 25 26 Hf 0.50000000000000 0.00000000000000 0.50000000000000 178.490 > 25 27 Hf 0.00000000000000 0.50000000000000 0.50000000000000 178.490 > 25 28 Hf 0.50000000000000 0.50000000000000 0.50000000000000 178.490 > 25 29 Hf 0.33333333333333 0.16666666666667 0.71714851835626 178.490 > 29 30 Hf 0.83333333333333 0.16666666666667 0.71714851835626 178.490 > 29 31 Hf 0.33333333333333 0.66666666666667 0.71714851835626 178.490 > 29 32 Hf 0.83333333333333 0.66666666666667 0.71714851835626 178.490 > 29 33 Hf 0.16666666666667 0.33333333333333 0.28285148164374 178.490 > 33 34 Hf 0.66666666666667 0.33333333333333 0.28285148164374 178.490 > 33 35 Hf 0.16666666666667 0.83333333333333 0.28285148164374 178.490 > 33 36 Hf 0.66666666666667 0.83333333333333 0.28285148164374 178.490 > 33 37 O 0.33492695151995 0.41746347575997 0.37878566831265 15.999 > 37 38 O 0.83492695151995 0.41746347575997 0.37878566831265 15.999 > 37 39 O 0.33492695151995 0.91746347575997 0.37878566831265 15.999 > 37 40 O 0.83492695151995 0.91746347575997 0.37878566831265 15.999 > 37 41 O 0.08253652424003 0.16507304848005 0.37878566831265 15.999 > 41 42 O 0.58253652424003 0.16507304848005 0.37878566831265 15.999 > 41 43 O 0.08253652424003 0.66507304848005 0.37878566831265 15.999 > 41 44 O 0.58253652424003 0.66507304848005 0.37878566831265 15.999 > 41 45 O 0.08253652424003 0.41746347575997 0.37878566831265 15.999 > 45 46 O 0.58253652424003 0.41746347575997 0.37878566831265 15.999 > 45 47 O 0.08253652424003 0.91746347575997 0.37878566831265 15.999 > 45 48 O 0.58253652424003 0.91746347575997 0.37878566831265 15.999 > 45 49 O 0.41746347575997 0.08253652424003 0.62121433168735 15.999 > 49 50 O 0.91746347575997 0.08253652424003 0.62121433168735 15.999 > 49 51 O 0.41746347575997 0.58253652424003 0.62121433168735 15.999 > 49 52 O 0.91746347575997 0.58253652424003 0.62121433168735 15.999 > 49 53 O 0.41746347575997 0.33492695151995 0.62121433168735 15.999 > 53 54 O 0.91746347575997 0.33492695151995 0.62121433168735 15.999 > 53 55 O 0.41746347575997 0.83492695151995 0.62121433168735 15.999 > 53 56 O 0.91746347575997 0.83492695151995 0.62121433168735 15.999 > 53 57 O 0.16507304848005 0.08253652424003 0.62121433168735 15.999 > 57 58 O 0.66507304848005 0.08253652424003 0.62121433168735 15.999 > 57 59 O 0.16507304848005 0.58253652424003 0.62121433168735 15.999 > 57 60 O 0.66507304848005 0.58253652424003 0.62121433168735 15.999 > 57 61 O 0.01002276203614 0.25501138101807 0.12236257066751 15.999 > 61 62 O 0.51002276203614 0.25501138101807 0.12236257066751 15.999 > 61 63 O 0.01002276203614 0.75501138101807 0.12236257066751 15.999 > 61 64 O 0.51002276203614 0.75501138101807 0.12236257066751 15.999 > 61 65 O 0.24498861898193 0.48997723796386 0.12236257066751 15.999 > 65 66 O 0.74498861898193 0.48997723796386 0.12236257066751 15.999 > 65 67 O 0.24498861898193 0.98997723796386 0.12236257066751 15.999 > 65 68 O 0.74498861898193 0.98997723796386 0.12236257066751 15.999 > 65 69 O 0.24498861898193 0.25501138101807 0.12236257066751 15.999 > 69 70 O 0.74498861898193 0.25501138101807 0.12236257066751 15.999 > 69 71 O 0.24498861898193 0.75501138101807 0.12236257066751 15.999 > 69 72 O 0.74498861898193 0.75501138101807 0.12236257066751 15.999 > 69 73 O 0.25501138101807 0.24498861898193 0.87763742933249 15.999 > 73 74 O 0.75501138101807 0.24498861898193 0.87763742933249 15.999 > 73 75 O 0.25501138101807 0.74498861898193 0.87763742933249 15.999 > 73 76 O 0.75501138101807 0.74498861898193 0.87763742933249 15.999 > 73 77 O 0.25501138101807 0.01002276203614 0.87763742933249 15.999 > 77 78 O 0.75501138101807 0.01002276203614 0.87763742933249 15.999 > 77 79 O 0.25501138101807 0.51002276203614 0.87763742933249 15.999 > 77 80 O 0.75501138101807 0.51002276203614 0.87763742933249 15.999 > 77 81 O 0.48997723796386 0.24498861898193 0.87763742933249 15.999 > 81 82 O 0.98997723796386 0.24498861898193 0.87763742933249 15.999 > 81 83 O 0.48997723796386 0.74498861898193 0.87763742933249 15.999 > 81 84 O 0.98997723796386 0.74498861898193 0.87763742933249 15.999 > 81 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9656199 0.0000000 0.0000000 -0.0000000 3.9656199 0.0000000 0.0000000 0.0000000 3.9012830 -------------------------- Born effective charges -------------------------- 1 K 1.2248281 0.0000000 -0.0000000 -0.0000000 1.2248281 0.0000000 0.0000000 0.0000000 1.1093438 2 K 1.2248281 0.0000000 -0.0000000 -0.0000000 1.2248281 0.0000000 0.0000000 0.0000000 1.1093438 3 K 1.1994746 0.0000000 -0.0000000 -0.0000000 1.1994746 0.0000000 0.0000000 0.0000000 1.1670701 4 K 1.1994746 0.0000000 -0.0000000 -0.0000000 1.1994746 0.0000000 0.0000000 0.0000000 1.1670701 5 Hf 4.3174653 -0.0000000 -0.0000000 0.0000000 4.3174653 0.0000000 0.0000000 0.0000000 3.9100171 6 Hf 4.3174653 -0.0000000 -0.0000000 0.0000000 4.3174653 0.0000000 0.0000000 0.0000000 3.9100171 7 Hf 6.1628673 0.0000000 -0.0000000 0.0000000 6.1628673 0.0000000 0.0000000 0.0000000 6.2886967 8 Hf 5.0582982 0.0000000 -0.0000000 -0.0000000 5.0582982 0.0000000 0.0000000 0.0000000 5.3134873 9 Hf 5.0582982 0.0000000 -0.0000000 -0.0000000 5.0582982 0.0000000 0.0000000 0.0000000 5.3134873 10 O -3.3180038 -1.1042787 -1.3673379 -1.1042787 -2.0428925 -0.7894329 -1.2160235 -0.7020715 -2.4364428 11 O -1.4053369 0.0000000 -0.0000000 0.0000000 -3.9555594 1.5788658 0.0000000 1.4041430 -2.4364428 12 O -3.3180038 1.1042787 1.3673379 1.1042787 -2.0428925 -0.7894329 1.2160235 -0.7020715 -2.4364428 13 O -3.3180038 1.1042787 1.3673379 1.1042787 -2.0428925 -0.7894329 1.2160235 -0.7020715 -2.4364428 14 O -1.4053369 0.0000000 -0.0000000 0.0000000 -3.9555594 1.5788658 0.0000000 1.4041430 -2.4364428 15 O -3.3180038 -1.1042787 -1.3673379 -1.1042787 -2.0428925 -0.7894329 -1.2160235 -0.7020715 -2.4364428 16 O -2.8665104 -1.0157761 -0.5812705 -1.0157761 -1.6935932 -0.3355967 -0.4763664 -0.2750302 -2.4449794 17 O -1.1071346 0.0000000 -0.0000000 0.0000000 -3.4529690 0.6711934 -0.0000000 0.5500605 -2.4449794 18 O -2.8665104 1.0157761 0.5812705 1.0157761 -1.6935932 -0.3355967 0.4763664 -0.2750302 -2.4449794 19 O -2.8665104 1.0157761 0.5812705 1.0157761 -1.6935932 -0.3355967 0.4763664 -0.2750302 -2.4449794 20 O -1.1071346 0.0000000 -0.0000000 0.0000000 -3.4529690 0.6711934 -0.0000000 0.5500605 -2.4449794 21 O -2.8665104 -1.0157761 -0.5812705 -1.0157761 -1.6935932 -0.3355967 -0.4763664 -0.2750302 -2.4449794 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 29, 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[ 37, 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000004 (zzz) 0.00000004 (zzz) 0.00000004 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000002 (yz) -0.00000002 (yz) 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 2026-01-09 04:35:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:35:54]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.764598075048930 0.000000000000000 0.000000000000000 b -2.882299037524465 4.992288375599247 0.000000000000000 c 0.000000000000000 0.000000000000000 10.327438620000001 Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.17604688746189 39.098 2 K 0.00000000000000 0.00000000000000 0.82395311253811 39.098 3 K 0.66666666666667 0.33333333333333 0.38743503758837 39.098 4 K 0.33333333333333 0.66666666666667 0.61256496241163 39.098 5 Hf 0.66666666666667 0.33333333333333 0.02314058227354 178.490 6 Hf 0.33333333333333 0.66666666666667 0.97685941772646 178.490 7 Hf 0.00000000000000 0.00000000000000 0.50000000000000 178.490 8 Hf 0.66666666666667 0.33333333333333 0.71714851835626 178.490 9 Hf 0.33333333333333 0.66666666666667 0.28285148164374 178.490 10 O 0.66985390303989 0.83492695151995 0.37878566831265 15.999 11 O 0.16507304848005 0.33014609696011 0.37878566831265 15.999 12 O 0.16507304848005 0.83492695151995 0.37878566831265 15.999 13 O 0.83492695151995 0.16507304848005 0.62121433168735 15.999 14 O 0.83492695151995 0.66985390303989 0.62121433168735 15.999 15 O 0.33014609696011 0.16507304848005 0.62121433168735 15.999 16 O 0.02004552407229 0.51002276203614 0.12236257066751 15.999 17 O 0.48997723796386 0.97995447592771 0.12236257066751 15.999 18 O 0.48997723796386 0.51002276203614 0.12236257066751 15.999 19 O 0.51002276203614 0.48997723796386 0.87763742933249 15.999 20 O 0.51002276203614 0.02004552407229 0.87763742933249 15.999 21 O 0.97995447592771 0.48997723796386 0.87763742933249 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.529196150097860 0.000000000000000 0.000000000000000 b -5.764598075048930 9.984576751198494 0.000000000000000 c 0.000000000000000 0.000000000000000 10.327438620000001 Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.17604688746189 39.098 > 1 2 K 0.50000000000000 0.00000000000000 0.17604688746189 39.098 > 1 3 K 0.00000000000000 0.50000000000000 0.17604688746189 39.098 > 1 4 K 0.50000000000000 0.50000000000000 0.17604688746189 39.098 > 1 5 K 0.00000000000000 0.00000000000000 0.82395311253811 39.098 > 5 6 K 0.50000000000000 0.00000000000000 0.82395311253811 39.098 > 5 7 K 0.00000000000000 0.50000000000000 0.82395311253811 39.098 > 5 8 K 0.50000000000000 0.50000000000000 0.82395311253811 39.098 > 5 9 K 0.33333333333333 0.16666666666667 0.38743503758837 39.098 > 9 10 K 0.83333333333333 0.16666666666667 0.38743503758837 39.098 > 9 11 K 0.33333333333333 0.66666666666667 0.38743503758837 39.098 > 9 12 K 0.83333333333333 0.66666666666667 0.38743503758837 39.098 > 9 13 K 0.16666666666667 0.33333333333333 0.61256496241163 39.098 > 13 14 K 0.66666666666667 0.33333333333333 0.61256496241163 39.098 > 13 15 K 0.16666666666667 0.83333333333333 0.61256496241163 39.098 > 13 16 K 0.66666666666667 0.83333333333333 0.61256496241163 39.098 > 13 17 Hf 0.33333333333333 0.16666666666667 0.02314058227354 178.490 > 17 18 Hf 0.83333333333333 0.16666666666667 0.02314058227354 178.490 > 17 19 Hf 0.33333333333333 0.66666666666667 0.02314058227354 178.490 > 17 20 Hf 0.83333333333333 0.66666666666667 0.02314058227354 178.490 > 17 21 Hf 0.16666666666667 0.33333333333333 0.97685941772646 178.490 > 21 22 Hf 0.66666666666667 0.33333333333333 0.97685941772646 178.490 > 21 23 Hf 0.16666666666667 0.83333333333333 0.97685941772646 178.490 > 21 24 Hf 0.66666666666667 0.83333333333333 0.97685941772646 178.490 > 21 25 Hf 0.00000000000000 0.00000000000000 0.50000000000000 178.490 > 25 26 Hf 0.50000000000000 0.00000000000000 0.50000000000000 178.490 > 25 27 Hf 0.00000000000000 0.50000000000000 0.50000000000000 178.490 > 25 28 Hf 0.50000000000000 0.50000000000000 0.50000000000000 178.490 > 25 29 Hf 0.33333333333333 0.16666666666667 0.71714851835626 178.490 > 29 30 Hf 0.83333333333333 0.16666666666667 0.71714851835626 178.490 > 29 31 Hf 0.33333333333333 0.66666666666667 0.71714851835626 178.490 > 29 32 Hf 0.83333333333333 0.66666666666667 0.71714851835626 178.490 > 29 33 Hf 0.16666666666667 0.33333333333333 0.28285148164374 178.490 > 33 34 Hf 0.66666666666667 0.33333333333333 0.28285148164374 178.490 > 33 35 Hf 0.16666666666667 0.83333333333333 0.28285148164374 178.490 > 33 36 Hf 0.66666666666667 0.83333333333333 0.28285148164374 178.490 > 33 37 O 0.33492695151995 0.41746347575997 0.37878566831265 15.999 > 37 38 O 0.83492695151995 0.41746347575997 0.37878566831265 15.999 > 37 39 O 0.33492695151995 0.91746347575997 0.37878566831265 15.999 > 37 40 O 0.83492695151995 0.91746347575997 0.37878566831265 15.999 > 37 41 O 0.08253652424003 0.16507304848005 0.37878566831265 15.999 > 41 42 O 0.58253652424003 0.16507304848005 0.37878566831265 15.999 > 41 43 O 0.08253652424003 0.66507304848005 0.37878566831265 15.999 > 41 44 O 0.58253652424003 0.66507304848005 0.37878566831265 15.999 > 41 45 O 0.08253652424003 0.41746347575997 0.37878566831265 15.999 > 45 46 O 0.58253652424003 0.41746347575997 0.37878566831265 15.999 > 45 47 O 0.08253652424003 0.91746347575997 0.37878566831265 15.999 > 45 48 O 0.58253652424003 0.91746347575997 0.37878566831265 15.999 > 45 49 O 0.41746347575997 0.08253652424003 0.62121433168735 15.999 > 49 50 O 0.91746347575997 0.08253652424003 0.62121433168735 15.999 > 49 51 O 0.41746347575997 0.58253652424003 0.62121433168735 15.999 > 49 52 O 0.91746347575997 0.58253652424003 0.62121433168735 15.999 > 49 53 O 0.41746347575997 0.33492695151995 0.62121433168735 15.999 > 53 54 O 0.91746347575997 0.33492695151995 0.62121433168735 15.999 > 53 55 O 0.41746347575997 0.83492695151995 0.62121433168735 15.999 > 53 56 O 0.91746347575997 0.83492695151995 0.62121433168735 15.999 > 53 57 O 0.16507304848005 0.08253652424003 0.62121433168735 15.999 > 57 58 O 0.66507304848005 0.08253652424003 0.62121433168735 15.999 > 57 59 O 0.16507304848005 0.58253652424003 0.62121433168735 15.999 > 57 60 O 0.66507304848005 0.58253652424003 0.62121433168735 15.999 > 57 61 O 0.01002276203614 0.25501138101807 0.12236257066751 15.999 > 61 62 O 0.51002276203614 0.25501138101807 0.12236257066751 15.999 > 61 63 O 0.01002276203614 0.75501138101807 0.12236257066751 15.999 > 61 64 O 0.51002276203614 0.75501138101807 0.12236257066751 15.999 > 61 65 O 0.24498861898193 0.48997723796386 0.12236257066751 15.999 > 65 66 O 0.74498861898193 0.48997723796386 0.12236257066751 15.999 > 65 67 O 0.24498861898193 0.98997723796386 0.12236257066751 15.999 > 65 68 O 0.74498861898193 0.98997723796386 0.12236257066751 15.999 > 65 69 O 0.24498861898193 0.25501138101807 0.12236257066751 15.999 > 69 70 O 0.74498861898193 0.25501138101807 0.12236257066751 15.999 > 69 71 O 0.24498861898193 0.75501138101807 0.12236257066751 15.999 > 69 72 O 0.74498861898193 0.75501138101807 0.12236257066751 15.999 > 69 73 O 0.25501138101807 0.24498861898193 0.87763742933249 15.999 > 73 74 O 0.75501138101807 0.24498861898193 0.87763742933249 15.999 > 73 75 O 0.25501138101807 0.74498861898193 0.87763742933249 15.999 > 73 76 O 0.75501138101807 0.74498861898193 0.87763742933249 15.999 > 73 77 O 0.25501138101807 0.01002276203614 0.87763742933249 15.999 > 77 78 O 0.75501138101807 0.01002276203614 0.87763742933249 15.999 > 77 79 O 0.25501138101807 0.51002276203614 0.87763742933249 15.999 > 77 80 O 0.75501138101807 0.51002276203614 0.87763742933249 15.999 > 77 81 O 0.48997723796386 0.24498861898193 0.87763742933249 15.999 > 81 82 O 0.98997723796386 0.24498861898193 0.87763742933249 15.999 > 81 83 O 0.48997723796386 0.74498861898193 0.87763742933249 15.999 > 81 84 O 0.98997723796386 0.74498861898193 0.87763742933249 15.999 > 81 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.9656199 0.0000000 0.0000000 -0.0000000 3.9656199 0.0000000 0.0000000 0.0000000 3.9012830 -------------------------- Born effective charges -------------------------- 1 K 1.2248281 0.0000000 -0.0000000 -0.0000000 1.2248281 0.0000000 0.0000000 0.0000000 1.1093438 2 K 1.2248281 0.0000000 -0.0000000 -0.0000000 1.2248281 0.0000000 0.0000000 0.0000000 1.1093438 3 K 1.1994746 0.0000000 -0.0000000 -0.0000000 1.1994746 0.0000000 0.0000000 0.0000000 1.1670701 4 K 1.1994746 0.0000000 -0.0000000 -0.0000000 1.1994746 0.0000000 0.0000000 0.0000000 1.1670701 5 Hf 4.3174653 -0.0000000 -0.0000000 0.0000000 4.3174653 0.0000000 0.0000000 0.0000000 3.9100171 6 Hf 4.3174653 -0.0000000 -0.0000000 0.0000000 4.3174653 0.0000000 0.0000000 0.0000000 3.9100171 7 Hf 6.1628673 0.0000000 -0.0000000 0.0000000 6.1628673 0.0000000 0.0000000 0.0000000 6.2886967 8 Hf 5.0582982 0.0000000 -0.0000000 -0.0000000 5.0582982 0.0000000 0.0000000 0.0000000 5.3134873 9 Hf 5.0582982 0.0000000 -0.0000000 -0.0000000 5.0582982 0.0000000 0.0000000 0.0000000 5.3134873 10 O -3.3180038 -1.1042787 -1.3673379 -1.1042787 -2.0428925 -0.7894329 -1.2160235 -0.7020715 -2.4364428 11 O -1.4053369 0.0000000 -0.0000000 0.0000000 -3.9555594 1.5788658 0.0000000 1.4041430 -2.4364428 12 O -3.3180038 1.1042787 1.3673379 1.1042787 -2.0428925 -0.7894329 1.2160235 -0.7020715 -2.4364428 13 O -3.3180038 1.1042787 1.3673379 1.1042787 -2.0428925 -0.7894329 1.2160235 -0.7020715 -2.4364428 14 O -1.4053369 0.0000000 -0.0000000 0.0000000 -3.9555594 1.5788658 0.0000000 1.4041430 -2.4364428 15 O -3.3180038 -1.1042787 -1.3673379 -1.1042787 -2.0428925 -0.7894329 -1.2160235 -0.7020715 -2.4364428 16 O -2.8665104 -1.0157761 -0.5812705 -1.0157761 -1.6935932 -0.3355967 -0.4763664 -0.2750302 -2.4449794 17 O -1.1071346 0.0000000 -0.0000000 0.0000000 -3.4529690 0.6711934 -0.0000000 0.5500605 -2.4449794 18 O -2.8665104 1.0157761 0.5812705 1.0157761 -1.6935932 -0.3355967 0.4763664 -0.2750302 -2.4449794 19 O -2.8665104 1.0157761 0.5812705 1.0157761 -1.6935932 -0.3355967 0.4763664 -0.2750302 -2.4449794 20 O -1.1071346 0.0000000 -0.0000000 0.0000000 -3.4529690 0.6711934 -0.0000000 0.5500605 -2.4449794 21 O -2.8665104 -1.0157761 -0.5812705 -1.0157761 -1.6935932 -0.3355967 -0.4763664 -0.2750302 -2.4449794 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000004 (zzz) 0.00000004 (zzz) 0.00000004 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 10 10 5 ] 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: 0.62, Number of G-points: 313, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/58) ======================= 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 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 58 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 1.534 ( 0.000 0.000 0.000) 0.000 2.300 ( 0.000 0.000 0.000) 0.000 2.300 ( 0.000 0.000 0.000) 0.000 2.857 ( 0.000 0.000 0.000) 0.000 2.857 ( 0.000 0.000 0.000) 0.000 3.411 ( 0.000 0.000 0.000) 0.000 3.749 ( 0.000 0.000 0.000) 0.000 3.796 ( 0.000 0.000 0.000) 0.000 4.192 ( 0.000 0.000 0.000) 0.000 4.335 ( 0.000 0.000 0.000) 0.000 4.490 ( 0.000 0.000 0.000) 0.000 4.490 ( 0.000 0.000 0.000) 0.000 4.550 ( 0.000 0.000 0.000) 0.000 4.708 ( 0.000 0.000 0.000) 0.000 4.708 ( 0.000 0.000 0.000) 0.000 4.739 ( 0.000 0.000 0.000) 0.000 4.739 ( 0.000 0.000 0.000) 0.000 5.084 ( 0.000 0.000 0.000) 0.000 5.084 ( 0.000 0.000 0.000) 0.000 5.368 ( 0.000 0.000 0.000) 0.000 5.458 ( 0.000 0.000 0.000) 0.000 5.458 ( 0.000 0.000 0.000) 0.000 5.467 ( 0.000 0.000 0.000) 0.000 5.707 ( 0.000 0.000 0.000) 0.000 5.779 ( 0.000 0.000 0.000) 0.000 6.269 ( 0.000 0.000 0.000) 0.000 6.269 ( 0.000 0.000 0.000) 0.000 6.657 ( 0.000 0.000 0.000) 0.000 6.657 ( 0.000 0.000 0.000) 0.000 6.708 ( 0.000 0.000 0.000) 0.000 6.708 ( 0.000 0.000 0.000) 0.000 6.961 ( 0.000 0.000 0.000) 0.000 6.961 ( 0.000 0.000 0.000) 0.000 7.401 ( 0.000 0.000 0.000) 0.000 8.499 ( 0.000 0.000 0.000) 0.000 8.499 ( 0.000 0.000 0.000) 0.000 9.221 ( 0.000 0.000 0.000) 0.000 9.692 ( 0.000 0.000 0.000) 0.000 9.692 ( 0.000 0.000 0.000) 0.000 10.524 ( 0.000 0.000 0.000) 0.000 10.524 ( 0.000 0.000 0.000) 0.000 10.793 ( 0.000 0.000 0.000) 0.000 10.793 ( 0.000 0.000 0.000) 0.000 12.069 ( 0.000 0.000 0.000) 0.000 13.188 ( 0.000 0.000 0.000) 0.000 13.188 ( 0.000 0.000 0.000) 0.000 14.230 ( 0.000 0.000 0.000) 0.000 14.237 ( 0.000 0.000 0.000) 0.000 14.237 ( 0.000 0.000 0.000) 0.000 14.478 ( 0.000 0.000 0.000) 0.000 16.940 ( 0.000 0.000 0.000) 0.000 16.940 ( 0.000 0.000 0.000) 0.000 18.352 ( 0.000 0.000 0.000) 0.000 18.352 ( 0.000 0.000 0.000) 0.000 19.324 ( 0.000 0.000 0.000) 0.000 19.324 ( 0.000 0.000 0.000) 0.000 20.509 ( 0.000 0.000 0.000) 0.000 20.640 ( 0.000 0.000 0.000) 0.000 24.502 ( 0.000 0.000 0.000) 0.000 26.730 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/58) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( 19.838 11.453 -1.747) 22.973 0.671 ( 27.860 16.085 0.816) 32.181 1.223 ( 51.772 29.890 -0.329) 59.782 1.868 ( 23.932 13.817 -0.061) 27.635 2.381 ( 7.552 4.360 -3.929) 9.564 2.669 ( 10.300 5.947 3.392) 12.367 2.895 ( 2.729 1.576 4.281) 5.316 2.939 ( 6.375 3.681 -4.254) 8.502 3.399 ( -1.042 -0.602 0.143) 1.212 3.756 ( 0.394 0.227 -0.096) 0.464 3.952 ( 12.626 7.289 0.460) 14.586 4.162 ( -2.122 -1.225 -0.769) 2.568 4.237 ( -7.061 -4.076 0.246) 8.157 4.449 ( -3.322 -1.918 -3.521) 5.206 4.491 ( -1.095 -0.632 3.391) 3.620 4.636 ( -1.827 -1.055 1.054) 2.359 4.663 ( -2.991 -1.727 -1.167) 3.646 4.695 ( 8.342 4.816 0.050) 9.632 4.734 ( -4.431 -2.558 -0.384) 5.131 4.740 ( -0.965 -0.557 0.904) 1.435 5.055 ( -1.123 -0.648 -4.437) 4.623 5.078 ( -0.873 -0.504 3.276) 3.428 5.373 ( 2.185 1.262 0.343) 2.547 5.405 ( 1.206 0.696 3.330) 3.610 5.619 ( 10.667 6.158 -1.698) 12.433 5.652 ( -4.624 -2.670 0.794) 5.398 5.691 ( 11.742 6.780 -0.538) 13.570 5.765 ( 0.200 0.115 -1.088) 1.112 6.264 ( 1.405 0.811 8.143) 8.303 6.277 ( -2.317 -1.338 -9.543) 9.911 6.615 ( -3.138 -1.812 2.702) 4.520 6.670 ( 1.251 0.722 -2.164) 2.602 6.786 ( 5.828 3.365 0.345) 6.738 7.006 ( 3.484 2.011 4.864) 6.312 7.066 ( 8.919 5.149 -5.125) 11.503 7.511 ( 9.223 5.325 -2.429) 10.923 7.583 ( 16.943 9.782 3.073) 19.804 8.455 ( -3.833 -2.213 1.264) 4.603 8.688 ( 5.508 3.180 1.555) 6.547 9.204 ( -1.177 -0.679 -4.137) 4.354 9.675 ( -1.404 -0.811 -0.331) 1.654 10.460 ( -5.468 -3.157 -4.350) 7.667 10.543 ( 1.622 0.936 9.808) 9.986 10.747 ( 2.751 1.588 -8.446) 9.023 10.753 ( -3.521 -2.033 3.967) 5.681 11.191 ( 2.856 1.649 1.761) 3.739 12.048 ( -1.749 -1.010 -0.070) 2.021 13.155 ( -3.142 -1.814 -0.055) 3.628 13.162 ( -2.232 -1.289 0.062) 2.578 14.132 ( -7.840 -4.526 0.921) 9.099 14.226 ( -0.865 -0.499 -0.570) 1.149 14.319 ( -11.471 -6.623 -1.395) 13.318 16.245 ( 15.751 9.094 -3.826) 18.586 16.927 ( -1.085 -0.626 2.516) 2.811 17.014 ( 6.090 3.516 3.582) 7.892 18.363 ( 0.949 0.548 -3.142) 3.327 19.298 ( -2.124 -1.227 -0.890) 2.610 19.340 ( 1.401 0.809 1.219) 2.026 20.485 ( -2.056 -1.187 -1.461) 2.787 20.497 ( -11.017 -6.361 0.354) 12.727 22.741 ( 13.265 7.659 1.448) 15.386 24.499 ( -0.284 -0.164 0.113) 0.347 26.674 ( -4.743 -2.738 0.017) 5.477 ======================= Grid point 2 (3/58) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 21.335 12.318 -3.251) 24.850 1.269 ( 23.584 13.616 0.078) 27.232 2.322 ( 11.344 6.549 -2.133) 13.271 2.361 ( 45.244 26.122 -1.506) 52.265 2.752 ( 24.769 14.300 -4.165) 28.902 2.961 ( 2.901 1.675 6.908) 7.677 2.974 ( 14.816 8.554 3.664) 17.496 3.108 ( 7.364 4.251 -3.987) 9.391 3.371 ( -0.753 -0.435 0.256) 0.906 3.749 ( -1.396 -0.806 -0.561) 1.707 4.048 ( -8.271 -4.775 -0.304) 9.555 4.133 ( 0.095 0.055 0.309) 0.327 4.219 ( 2.513 1.451 1.817) 3.424 4.417 ( -4.865 -2.809 4.350) 7.105 4.431 ( 5.036 2.908 -3.957) 7.034 4.545 ( -3.949 -2.280 0.265) 4.567 4.577 ( -8.488 -4.900 0.314) 9.806 4.606 ( -1.814 -1.048 -0.298) 2.116 4.670 ( -0.226 -0.131 2.045) 2.061 5.009 ( 13.507 7.798 -1.145) 15.638 5.033 ( -3.022 -1.745 2.616) 4.361 5.068 ( 3.158 1.823 -7.729) 8.546 5.385 ( -6.568 -3.792 -0.018) 7.585 5.495 ( 6.385 3.687 6.769) 10.009 5.553 ( 2.427 1.401 0.462) 2.841 5.802 ( 3.121 1.802 -4.606) 5.848 5.916 ( 6.646 3.837 0.525) 7.692 5.931 ( 13.447 7.764 -0.409) 15.533 6.198 ( -4.493 -2.594 -7.643) 9.237 6.423 ( 12.064 6.965 8.335) 16.234 6.547 ( -1.938 -1.119 3.243) 3.941 6.716 ( 2.748 1.586 -0.317) 3.189 6.971 ( 11.208 6.471 -5.466) 14.049 7.082 ( 2.492 1.439 4.640) 5.460 7.361 ( 16.156 9.328 -3.433) 18.968 7.804 ( 15.272 8.818 -4.666) 18.242 8.060 ( 22.451 12.962 4.098) 26.246 8.322 ( -7.588 -4.381 2.637) 9.150 8.833 ( 5.634 3.253 9.267) 11.323 9.201 ( 2.219 1.281 -12.506) 12.766 9.630 ( -2.376 -1.372 -0.563) 2.800 10.272 ( -10.754 -6.209 -6.836) 14.175 10.592 ( 2.313 1.335 13.656) 13.915 10.629 ( -7.136 -4.120 5.962) 10.171 10.798 ( 1.006 0.581 -11.754) 11.811 11.299 ( 6.533 3.772 2.492) 7.945 11.996 ( -2.452 -1.415 -0.354) 2.853 13.024 ( -8.574 -4.950 -0.347) 9.906 13.090 ( -3.813 -2.201 0.115) 4.404 13.914 ( -9.944 -5.741 2.944) 11.853 14.055 ( -9.762 -5.636 -4.381) 12.094 14.198 ( -1.493 -0.862 -0.992) 1.989 16.662 ( 18.813 10.862 -3.529) 22.008 16.891 ( -1.952 -1.127 4.107) 4.685 17.199 ( 9.358 5.403 5.674) 12.205 18.393 ( 1.585 0.915 -5.084) 5.403 19.227 ( -4.039 -2.332 -2.162) 5.141 19.384 ( 2.187 1.263 2.000) 3.222 20.206 ( -12.691 -7.327 1.388) 14.720 20.412 ( -4.321 -2.495 -2.303) 5.495 23.119 ( 18.208 10.512 1.394) 21.071 24.486 ( -0.853 -0.493 0.150) 0.997 26.518 ( -8.484 -4.898 0.095) 9.797 ======================= Grid point 3 (4/58) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( 21.577 12.458 -5.059) 25.423 1.756 ( 18.469 10.663 -1.234) 21.361 2.490 ( 4.396 2.538 -0.924) 5.160 3.005 ( 1.828 1.056 2.895) 3.583 3.032 ( 6.847 3.953 -6.016) 9.935 3.155 ( -3.347 -1.932 5.297) 6.557 3.326 ( 20.642 11.918 -0.966) 23.855 3.444 ( 14.843 8.569 0.873) 17.161 3.538 ( 26.996 15.586 -1.918) 31.232 3.715 ( 1.478 0.853 0.496) 1.777 3.888 ( -4.361 -2.518 -0.460) 5.056 4.149 ( -4.458 -2.574 0.044) 5.147 4.170 ( 1.815 1.048 -0.317) 2.119 4.301 ( -4.410 -2.546 5.078) 7.191 4.372 ( -6.292 -3.633 -1.125) 7.352 4.382 ( -6.774 -3.911 -0.048) 7.822 4.492 ( -1.835 -1.059 -0.113) 2.122 4.584 ( 0.197 0.114 1.844) 1.858 4.880 ( 10.711 6.184 6.036) 13.762 4.939 ( -5.092 -2.940 -1.129) 5.987 5.114 ( 2.996 1.729 -4.680) 5.820 5.144 ( -11.999 -6.928 -0.687) 13.872 5.362 ( 14.774 8.530 -8.504) 19.062 5.667 ( 4.916 2.838 6.977) 8.995 5.702 ( 11.325 6.539 7.732) 15.192 5.911 ( 5.993 3.460 -11.229) 13.190 6.034 ( 4.388 2.533 1.323) 5.236 6.035 ( -7.691 -4.441 1.773) 9.056 6.160 ( 2.050 1.184 -3.545) 4.263 6.583 ( 6.037 3.486 1.474) 7.126 6.636 ( 3.075 1.776 4.900) 6.051 6.841 ( 8.881 5.127 -0.504) 10.267 7.125 ( 1.832 1.058 4.529) 4.999 7.365 ( 22.883 13.212 -7.532) 27.476 7.768 ( 15.673 9.049 -1.448) 18.156 8.131 ( -6.089 -3.515 5.850) 9.146 8.151 ( 12.834 7.410 -9.138) 17.410 8.542 ( 17.279 9.976 6.863) 21.099 8.931 ( 5.149 2.973 10.776) 12.307 9.334 ( 8.036 4.639 -13.169) 16.109 9.568 ( -3.156 -1.822 -0.694) 3.710 9.968 ( -15.137 -8.739 -7.481) 19.013 10.426 ( -10.232 -5.907 5.902) 13.207 10.634 ( 1.053 0.608 12.689) 12.747 10.787 ( -1.583 -0.914 -11.230) 11.378 11.477 ( 8.359 4.826 1.543) 9.775 11.942 ( -2.157 -1.245 -0.451) 2.531 12.760 ( -13.703 -7.912 -1.090) 15.861 12.996 ( -4.112 -2.374 0.135) 4.750 13.716 ( -6.580 -3.799 2.620) 8.037 13.892 ( -4.528 -2.614 -3.428) 6.252 14.161 ( -1.628 -0.940 -1.081) 2.168 16.841 ( -2.195 -1.267 4.154) 4.866 17.070 ( 15.811 9.128 -0.699) 18.270 17.424 ( 9.676 5.587 5.438) 12.426 18.432 ( 1.651 0.953 -5.103) 5.447 19.109 ( -6.128 -3.538 -3.911) 8.085 19.435 ( 2.081 1.202 2.049) 3.158 19.960 ( -7.866 -4.541 2.509) 9.423 20.289 ( -6.071 -3.505 -2.514) 7.447 23.546 ( 18.143 10.475 0.583) 20.958 24.455 ( -2.017 -1.165 0.212) 2.339 26.298 ( -10.027 -5.789 0.174) 11.579 ======================= Grid point 4 (5/58) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.899 ( 18.889 10.906 -5.988) 22.618 2.122 ( 13.130 7.581 -2.745) 15.408 2.526 ( -1.490 -0.860 2.739) 3.235 2.918 ( -11.726 -6.770 10.349) 17.043 3.044 ( 1.631 0.942 0.280) 1.904 3.088 ( -1.846 -1.066 -10.095) 10.317 3.586 ( 0.632 0.365 1.124) 1.340 3.651 ( 7.394 4.269 -0.928) 8.589 3.722 ( 1.425 0.823 1.334) 2.118 3.925 ( 6.354 3.668 -1.900) 7.579 4.064 ( -2.519 -1.454 0.151) 2.913 4.140 ( -0.152 -0.088 3.402) 3.407 4.198 ( 3.578 2.066 0.933) 4.236 4.217 ( 5.182 2.992 -1.109) 6.086 4.248 ( -3.788 -2.187 -0.726) 4.434 4.451 ( 13.612 7.859 0.679) 15.732 4.487 ( 1.279 0.738 0.399) 1.529 4.674 ( 11.451 6.611 1.319) 13.288 4.781 ( -9.585 -5.534 -7.994) 13.653 4.884 ( -8.482 -4.897 5.545) 11.255 5.018 ( 2.344 1.353 2.444) 3.647 5.180 ( 2.191 1.265 -0.654) 2.613 5.672 ( 10.425 6.019 -5.418) 13.200 5.743 ( -16.146 -9.322 2.874) 18.864 5.754 ( 2.078 1.200 5.609) 6.101 5.974 ( 10.404 6.007 4.489) 12.825 6.063 ( 5.526 3.191 -8.319) 10.484 6.134 ( 4.267 2.464 -0.273) 4.935 6.141 ( -1.809 -1.044 -3.688) 4.239 6.632 ( -1.904 -1.099 2.732) 3.507 6.729 ( 4.174 2.410 2.193) 5.295 7.069 ( 10.695 6.175 -1.353) 12.424 7.196 ( 4.175 2.410 2.950) 5.652 7.714 ( -12.683 -7.323 -1.925) 14.771 7.931 ( 21.811 12.593 -3.790) 25.469 8.327 ( 2.450 1.414 -7.618) 8.126 8.383 ( 20.968 12.106 7.960) 25.487 8.801 ( 6.530 3.770 9.570) 12.183 9.171 ( 13.602 7.853 -1.591) 15.787 9.407 ( -14.943 -8.627 -3.625) 17.631 9.484 ( 3.230 1.865 -2.998) 4.785 9.665 ( -6.517 -3.762 -4.340) 8.687 10.179 ( -10.203 -5.891 4.241) 12.521 10.639 ( -0.191 -0.110 4.416) 4.421 10.747 ( -1.678 -0.969 -4.670) 5.056 11.669 ( 7.937 4.582 0.636) 9.187 11.899 ( -1.538 -0.888 0.012) 1.776 12.436 ( -12.973 -7.490 -1.409) 15.046 12.913 ( -2.723 -1.572 0.095) 3.145 13.614 ( -2.444 -1.411 1.667) 3.278 13.826 ( -1.565 -0.904 -1.660) 2.454 14.128 ( -1.083 -0.625 -0.713) 1.440 16.797 ( -1.477 -0.853 2.594) 3.104 17.366 ( 9.149 5.282 1.169) 10.628 17.624 ( 7.064 4.079 3.599) 8.916 18.465 ( 1.057 0.610 -3.172) 3.399 18.961 ( -5.876 -3.393 -4.192) 7.976 19.474 ( 1.229 0.710 1.300) 1.925 19.852 ( -1.853 -1.070 2.589) 3.359 20.148 ( -5.528 -3.192 -2.064) 6.709 23.935 ( 15.033 8.679 -0.154) 17.359 24.382 ( -4.587 -2.648 0.369) 5.309 26.085 ( -7.517 -4.340 0.151) 8.681 ======================= Grid point 5 (6/58) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.183 ( 0.000 0.000 -0.000) 0.000 2.322 ( 0.000 0.000 -0.000) 0.000 2.460 ( 0.000 0.000 0.000) 0.000 2.711 ( 0.000 0.000 -0.000) 0.000 3.061 ( 0.000 0.000 0.000) 0.000 3.068 ( 0.000 0.000 0.000) 0.000 3.585 ( 0.000 0.000 -0.000) 0.000 3.720 ( 0.000 0.000 0.000) 0.000 3.739 ( 0.000 0.000 0.000) 0.000 3.995 ( 0.000 0.000 -0.000) 0.000 4.037 ( 0.000 0.000 0.000) 0.000 4.107 ( 0.000 0.000 0.000) 0.000 4.196 ( 0.000 0.000 0.000) 0.000 4.205 ( 0.000 0.000 -0.000) 0.000 4.411 ( -0.000 -0.000 -0.000) 0.000 4.512 ( 0.000 0.000 -0.000) 0.000 4.548 ( 0.000 0.000 0.000) 0.000 4.611 ( 0.000 0.000 -0.000) 0.000 4.758 ( 0.000 0.000 -0.000) 0.000 5.039 ( 0.000 0.000 -0.000) 0.000 5.094 ( 0.000 0.000 0.000) 0.000 5.205 ( 0.000 0.000 -0.000) 0.000 5.369 ( 0.000 0.000 -0.000) 0.000 5.784 ( 0.000 0.000 0.000) 0.000 5.796 ( 0.000 0.000 0.000) 0.000 6.104 ( 0.000 0.000 0.000) 0.000 6.117 ( 0.000 0.000 0.000) 0.000 6.134 ( 0.000 0.000 -0.000) 0.000 6.199 ( 0.000 0.000 0.000) 0.000 6.598 ( 0.000 0.000 -0.000) 0.000 6.769 ( 0.000 0.000 -0.000) 0.000 7.260 ( 0.000 0.000 0.000) 0.000 7.298 ( -0.000 -0.000 0.000) 0.000 7.445 ( 0.000 0.000 0.000) 0.000 8.219 ( 0.000 0.000 -0.000) 0.000 8.339 ( 0.000 0.000 -0.000) 0.000 8.836 ( 0.000 0.000 0.000) 0.000 8.880 ( 0.000 0.000 0.000) 0.000 8.996 ( -0.000 -0.000 -0.000) 0.000 9.429 ( -0.000 -0.000 0.000) 0.000 9.440 ( 0.000 0.000 -0.000) 0.000 9.624 ( 0.000 0.000 0.000) 0.000 10.036 ( 0.000 0.000 0.000) 0.000 10.641 ( 0.000 0.000 -0.000) 0.000 10.720 ( 0.000 0.000 0.000) 0.000 11.795 ( 0.000 0.000 0.000) 0.000 11.873 ( 0.000 0.000 -0.000) 0.000 12.253 ( 0.000 0.000 -0.000) 0.000 12.880 ( 0.000 0.000 0.000) 0.000 13.589 ( 0.000 0.000 -0.000) 0.000 13.809 ( 0.000 0.000 0.000) 0.000 14.115 ( 0.000 0.000 -0.000) 0.000 16.779 ( 0.000 0.000 0.000) 0.000 17.474 ( 0.000 0.000 0.000) 0.000 17.715 ( 0.000 0.000 0.000) 0.000 18.477 ( 0.000 0.000 -0.000) 0.000 18.884 ( 0.000 0.000 0.000) 0.000 19.489 ( 0.000 0.000 -0.000) 0.000 19.840 ( 0.000 0.000 -0.000) 0.000 20.074 ( 0.000 0.000 -0.000) 0.000 24.213 ( 0.000 0.000 -0.000) 0.000 24.232 ( -0.000 -0.000 0.000) 0.000 25.991 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 12 (7/58) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( 11.928 20.660 0.000) 23.857 1.175 ( 16.513 28.601 0.000) 33.025 2.038 ( 26.249 45.465 0.000) 52.498 2.255 ( 10.727 18.579 0.000) 21.453 2.634 ( 12.967 22.459 0.000) 25.934 2.850 ( 6.828 11.827 0.000) 13.656 2.985 ( 3.578 6.197 0.000) 7.156 3.031 ( 3.130 5.421 0.000) 6.260 3.378 ( -0.764 -1.324 0.000) 1.529 3.755 ( -0.439 -0.760 0.000) 0.877 4.094 ( -5.168 -8.952 0.000) 10.337 4.100 ( -0.196 -0.340 0.000) 0.392 4.210 ( 5.546 9.606 0.000) 11.092 4.435 ( 0.933 1.615 0.000) 1.865 4.443 ( -1.834 -3.176 0.000) 3.667 4.569 ( -2.074 -3.592 0.000) 4.148 4.617 ( -2.714 -4.701 0.000) 5.428 4.657 ( -2.691 -4.661 0.000) 5.382 4.658 ( -2.986 -5.172 0.000) 5.972 4.910 ( 7.853 13.601 0.000) 15.706 5.041 ( 0.127 0.220 0.000) 0.254 5.066 ( -0.495 -0.858 0.000) 0.990 5.436 ( 2.649 4.588 0.000) 5.298 5.439 ( 0.210 0.364 0.000) 0.421 5.548 ( -1.761 -3.051 0.000) 3.523 5.781 ( 1.183 2.050 0.000) 2.367 5.836 ( 7.921 13.719 0.000) 15.842 5.945 ( 8.655 14.991 0.000) 17.310 6.143 ( -4.038 -6.995 0.000) 8.077 6.347 ( 2.478 4.292 0.000) 4.956 6.599 ( 0.467 0.808 0.000) 0.933 6.711 ( 1.027 1.778 0.000) 2.053 6.882 ( 4.204 7.282 0.000) 8.408 7.079 ( 2.559 4.433 0.000) 5.119 7.241 ( 7.321 12.680 0.000) 14.641 7.723 ( 8.760 15.174 0.000) 17.521 7.924 ( 12.828 22.219 0.000) 25.657 8.360 ( -4.154 -7.196 0.000) 8.309 8.811 ( 4.833 8.371 0.000) 9.666 9.176 ( -0.819 -1.419 0.000) 1.639 9.661 ( -0.395 -0.684 0.000) 0.789 10.326 ( -5.471 -9.476 0.000) 10.942 10.563 ( -0.861 -1.491 0.000) 1.722 10.707 ( -0.878 -1.521 0.000) 1.756 10.772 ( 0.435 0.753 0.000) 0.869 11.260 ( 3.113 5.392 0.000) 6.226 12.010 ( -1.480 -2.564 0.000) 2.961 13.076 ( -3.786 -6.558 0.000) 7.572 13.108 ( -2.287 -3.961 0.000) 4.574 13.980 ( -5.470 -9.474 0.000) 10.939 14.114 ( -6.765 -11.717 0.000) 13.530 14.209 ( -0.691 -1.196 0.000) 1.382 16.541 ( 10.585 18.334 0.000) 21.170 16.935 ( 0.146 0.253 0.000) 0.292 17.119 ( 4.478 7.757 0.000) 8.957 18.381 ( 0.674 1.168 0.000) 1.349 19.289 ( -0.823 -1.425 0.000) 1.646 19.328 ( -0.279 -0.484 0.000) 0.559 20.286 ( -7.516 -13.019 0.000) 15.032 20.438 ( -2.080 -3.603 0.000) 4.160 23.009 ( 10.178 17.628 0.000) 20.355 24.492 ( -0.335 -0.580 0.000) 0.670 26.568 ( -4.451 -7.709 0.000) 8.901 ======================= Grid point 13 (8/58) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( 16.528 17.888 -2.227) 24.456 1.714 ( 12.396 27.144 -0.407) 29.843 2.527 ( 3.316 13.822 -1.514) 14.295 2.841 ( 19.704 15.415 -1.339) 25.054 3.068 ( 1.048 8.734 -4.661) 9.956 3.119 ( 8.459 5.646 9.316) 13.792 3.193 ( 15.020 21.233 4.040) 26.320 3.229 ( 17.689 16.675 -6.030) 25.046 3.379 ( 3.978 1.896 -0.303) 4.417 3.715 ( -1.561 -2.512 -0.417) 2.987 3.916 ( -4.969 -7.246 -0.002) 8.786 4.104 ( 2.857 -1.795 0.628) 3.432 4.220 ( -4.296 -1.741 -0.094) 4.637 4.355 ( -4.413 -2.888 2.536) 5.852 4.421 ( -4.503 -5.497 -0.982) 7.174 4.462 ( -7.286 -6.245 -0.119) 9.597 4.517 ( -2.035 -2.943 0.047) 3.578 4.579 ( -0.685 -1.515 0.183) 1.673 4.796 ( 10.984 14.982 3.432) 18.892 5.002 ( -3.467 -0.132 2.201) 4.109 5.064 ( 2.577 -1.159 -5.644) 6.312 5.175 ( 5.962 1.797 -2.213) 6.608 5.354 ( -6.094 5.733 -1.844) 8.568 5.560 ( 7.826 0.169 3.106) 8.422 5.616 ( 5.577 5.155 2.478) 7.989 5.845 ( 3.159 2.834 -1.399) 4.468 5.979 ( -2.869 -4.723 -1.053) 5.625 6.107 ( 6.314 7.621 -0.534) 9.911 6.214 ( 1.828 12.423 -1.614) 12.660 6.462 ( 5.059 0.851 1.282) 5.288 6.669 ( 3.205 8.520 2.960) 9.572 6.782 ( 4.752 5.702 -0.260) 7.427 7.041 ( 7.695 0.345 -0.182) 7.704 7.207 ( 7.624 10.546 -0.586) 13.026 7.580 ( 15.825 13.360 -1.437) 20.760 8.065 ( 9.864 14.144 -3.798) 17.657 8.177 ( -5.839 -8.221 1.300) 10.167 8.391 ( 15.504 18.232 3.397) 24.173 8.965 ( 0.712 9.761 10.305) 14.212 9.203 ( 6.978 -0.662 -11.147) 13.167 9.645 ( -2.506 2.745 -0.739) 3.790 10.081 ( -10.001 -12.457 -4.187) 16.514 10.456 ( -4.458 -9.293 3.939) 11.034 10.693 ( -3.233 3.936 12.321) 13.333 10.776 ( 1.109 -2.461 -11.841) 12.144 11.403 ( 6.176 6.368 1.088) 8.938 11.951 ( -1.863 -3.192 -0.257) 3.704 12.875 ( -9.681 -10.159 -0.486) 14.042 13.015 ( -2.872 -5.067 0.107) 5.825 13.793 ( -6.601 -5.435 2.122) 8.810 13.915 ( -4.151 -7.367 -2.695) 8.875 14.180 ( -1.339 -0.951 -0.623) 1.757 16.868 ( 3.995 5.322 1.528) 6.828 16.977 ( 6.007 12.353 -0.449) 13.743 17.315 ( 8.984 6.739 3.434) 11.744 18.407 ( 1.362 0.324 -2.915) 3.234 19.205 ( -7.192 -0.283 -2.951) 7.779 19.346 ( 4.603 -5.100 2.260) 7.232 20.038 ( -7.420 -8.131 1.201) 11.073 20.341 ( -4.301 -4.576 -1.347) 6.422 23.399 ( 13.989 16.510 0.482) 21.645 24.473 ( -1.080 -0.775 0.095) 1.333 26.376 ( -7.493 -9.083 0.083) 11.775 ======================= Grid point 14 (9/58) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.696 ( 17.594 14.689 -4.183) 23.298 2.136 ( 6.502 24.066 -1.349) 24.966 2.662 ( -4.507 14.631 0.509) 15.318 2.973 ( -2.138 -3.717 8.825) 9.812 3.091 ( -1.582 -3.328 -11.469) 12.047 3.144 ( -4.815 5.683 2.292) 7.793 3.540 ( 5.884 2.377 3.069) 7.049 3.608 ( 7.620 10.795 -2.054) 13.372 3.722 ( 2.935 6.920 0.170) 7.518 3.811 ( 7.262 -1.114 -0.362) 7.356 3.912 ( 22.104 10.392 0.239) 24.427 4.123 ( 1.800 -5.111 -0.900) 5.493 4.142 ( -2.339 2.327 0.194) 3.305 4.247 ( -5.274 -3.681 2.425) 6.874 4.301 ( -3.439 -2.229 -1.040) 4.228 4.315 ( -0.126 -2.828 0.455) 2.867 4.492 ( 1.431 0.587 0.274) 1.571 4.610 ( 4.437 4.250 1.914) 6.435 4.898 ( -6.705 0.999 -2.763) 7.321 4.983 ( -7.444 -2.755 4.152) 8.958 5.054 ( -0.253 -0.183 -3.380) 3.394 5.202 ( 0.723 10.745 3.078) 11.201 5.471 ( 9.181 -1.841 -2.035) 9.582 5.695 ( 7.930 -1.045 -3.826) 8.867 5.816 ( 6.687 2.862 3.215) 7.952 5.856 ( -0.636 -1.579 8.074) 8.252 5.953 ( 3.891 1.709 -6.066) 7.406 6.172 ( -2.515 1.261 -3.795) 4.724 6.343 ( -2.094 16.566 -0.460) 16.704 6.518 ( 3.156 -3.613 0.853) 4.873 6.781 ( -0.276 8.026 2.371) 8.373 6.974 ( 6.658 6.296 -1.885) 9.355 7.150 ( 5.347 3.178 4.058) 7.427 7.639 ( 25.355 12.450 -3.083) 28.415 7.827 ( -8.002 -5.446 -3.668) 10.351 8.106 ( 18.002 5.726 6.770) 20.067 8.349 ( 2.957 10.507 -7.472) 13.227 8.755 ( 8.780 10.201 8.949) 16.163 9.091 ( 4.272 10.419 2.209) 11.476 9.345 ( 6.496 -2.398 -5.845) 9.062 9.625 ( -5.794 5.717 -0.038) 8.140 9.765 ( -10.328 -9.007 -6.376) 15.115 10.250 ( -7.112 -10.099 4.044) 12.997 10.658 ( -2.328 -0.257 6.428) 6.842 10.765 ( -0.912 -0.496 -6.300) 6.385 11.584 ( 7.364 5.591 0.800) 9.281 11.887 ( -0.910 -4.458 -0.175) 4.553 12.564 ( -12.375 -11.518 -1.127) 16.943 12.920 ( -2.012 -4.702 0.138) 5.117 13.661 ( -4.393 -1.534 2.106) 5.107 13.821 ( -0.751 -4.032 -2.161) 4.635 14.148 ( -1.465 -0.415 -0.733) 1.690 16.867 ( -3.717 3.589 2.282) 5.649 17.287 ( 9.632 11.871 0.825) 15.309 17.539 ( 8.560 6.311 3.565) 11.216 18.431 ( 1.845 -1.130 -3.231) 3.888 19.045 ( -8.302 -3.712 -4.153) 9.997 19.372 ( 5.225 -6.996 1.815) 8.919 19.896 ( -3.407 -1.264 2.262) 4.280 20.207 ( -5.394 -4.652 -1.803) 7.347 23.797 ( 13.641 13.941 0.072) 19.505 24.432 ( -2.934 -0.982 0.218) 3.101 26.148 ( -7.450 -8.963 0.135) 11.656 ======================= Grid point 15 (10/58) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.097 ( 12.446 8.884 -4.132) 15.839 2.400 ( -0.776 15.528 -0.912) 15.574 2.666 ( -10.222 15.060 2.032) 18.314 2.794 ( -9.887 -2.928 5.789) 11.825 3.037 ( 0.254 -3.299 -5.091) 6.072 3.146 ( -3.044 6.450 -0.317) 7.139 3.569 ( 0.250 -0.933 0.487) 1.081 3.698 ( 1.049 -0.521 0.812) 1.425 3.826 ( -2.079 8.670 -0.432) 8.927 3.938 ( 5.459 -0.852 0.274) 5.531 4.063 ( -0.032 0.119 1.168) 1.174 4.078 ( 0.474 -4.466 -0.268) 4.499 4.138 ( -1.021 -4.447 -0.883) 4.647 4.254 ( -0.644 0.844 -0.333) 1.112 4.329 ( 7.445 5.156 1.185) 9.133 4.402 ( 7.413 -3.251 0.032) 8.095 4.552 ( 3.663 -0.325 -2.121) 4.245 4.705 ( -13.132 -2.001 -0.281) 13.287 4.830 ( -4.767 1.864 1.603) 5.363 4.925 ( 18.714 13.030 -0.338) 22.805 5.068 ( 0.824 -0.657 -0.448) 1.145 5.269 ( -6.053 9.222 0.743) 11.056 5.470 ( -6.021 -12.323 3.673) 14.199 5.621 ( -0.339 -5.836 0.102) 5.847 5.888 ( 3.245 5.895 -3.138) 7.425 6.001 ( 4.404 -1.375 -0.613) 4.654 6.076 ( 6.089 2.416 1.414) 6.701 6.127 ( -1.727 -1.318 -1.689) 2.752 6.469 ( -3.467 15.163 3.095) 15.859 6.503 ( -0.763 -1.142 -4.028) 4.256 6.810 ( -1.939 2.637 2.300) 4.000 7.146 ( 10.235 1.082 -2.708) 10.642 7.269 ( 1.512 2.131 2.525) 3.633 7.550 ( -10.036 -6.236 0.743) 11.839 8.170 ( 14.320 12.220 -3.925) 19.230 8.402 ( -3.798 5.448 -2.677) 7.160 8.543 ( 23.514 5.081 6.801) 25.000 8.925 ( 1.814 5.619 4.304) 7.306 9.028 ( -11.785 -20.553 -3.228) 23.911 9.431 ( 5.825 9.295 -6.470) 12.735 9.576 ( -3.853 6.007 -1.400) 7.273 9.640 ( -6.353 1.045 3.708) 7.430 10.064 ( -4.394 -3.491 1.687) 5.860 10.638 ( 0.470 -0.033 -0.596) 0.759 10.729 ( -1.728 -1.160 -0.175) 2.088 11.755 ( 5.815 3.781 0.145) 6.938 11.839 ( 1.003 -5.005 0.436) 5.123 12.274 ( -6.984 -8.463 -0.931) 11.012 12.862 ( 0.024 -3.175 0.063) 3.176 13.606 ( -1.683 0.484 0.886) 1.963 13.791 ( 0.656 -2.386 -0.756) 2.588 14.126 ( -0.862 0.283 -0.322) 0.963 16.844 ( -3.680 5.031 0.924) 6.301 17.493 ( 2.181 7.229 0.835) 7.597 17.706 ( 3.363 4.250 1.841) 5.723 18.447 ( 1.848 -2.202 -1.382) 3.190 18.888 ( -3.266 -4.518 -2.444) 6.087 19.386 ( 5.080 -7.990 0.645) 9.490 19.874 ( -1.022 2.604 1.604) 3.225 20.086 ( -2.991 -2.870 -1.230) 4.324 24.127 ( 10.008 9.888 -0.318) 14.072 24.336 ( -7.123 -1.786 0.367) 7.352 25.978 ( -2.207 -6.148 0.070) 6.532 ======================= Grid point 23 (11/58) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.614 ( 11.380 19.711 0.000) 22.760 2.233 ( 13.223 22.903 0.000) 26.446 2.838 ( 8.945 15.494 0.000) 17.890 2.957 ( -0.203 -0.352 0.000) 0.406 3.091 ( -2.598 -4.500 0.000) 5.197 3.206 ( 1.787 3.095 0.000) 3.574 3.465 ( 4.765 8.253 0.000) 9.530 3.631 ( 9.357 16.206 0.000) 18.713 3.636 ( 2.420 4.191 0.000) 4.840 3.752 ( 9.871 17.097 0.000) 19.741 3.813 ( 0.245 0.424 0.000) 0.490 4.066 ( -1.574 -2.726 0.000) 3.148 4.182 ( -0.221 -0.383 0.000) 0.442 4.290 ( -3.588 -6.215 0.000) 7.176 4.304 ( -2.663 -4.612 0.000) 5.325 4.321 ( -2.416 -4.185 0.000) 4.833 4.481 ( -0.172 -0.299 0.000) 0.345 4.588 ( 2.527 4.377 0.000) 5.054 4.992 ( -0.940 -1.629 0.000) 1.881 5.010 ( -0.812 -1.406 0.000) 1.624 5.138 ( -1.781 -3.085 0.000) 3.562 5.138 ( 6.640 11.500 0.000) 13.280 5.485 ( -0.552 -0.957 0.000) 1.105 5.549 ( 4.534 7.854 0.000) 9.069 5.729 ( 3.578 6.198 0.000) 7.156 5.884 ( -2.259 -3.913 0.000) 4.519 5.922 ( 2.529 4.380 0.000) 5.057 6.224 ( 2.369 4.103 0.000) 4.738 6.334 ( -1.725 -2.988 0.000) 3.450 6.577 ( 4.463 7.730 0.000) 8.926 6.876 ( 5.722 9.911 0.000) 11.444 6.980 ( 8.573 14.849 0.000) 17.146 7.054 ( 1.806 3.128 0.000) 3.612 7.430 ( 7.255 12.566 0.000) 14.510 7.910 ( -7.988 -13.836 0.000) 15.976 7.931 ( 12.189 21.111 0.000) 24.377 8.387 ( 7.182 12.439 0.000) 14.364 8.718 ( 7.368 12.762 0.000) 14.736 9.168 ( 3.542 6.135 0.000) 7.085 9.224 ( 3.073 5.322 0.000) 6.146 9.721 ( 2.428 4.206 0.000) 4.856 9.804 ( -7.522 -13.029 0.000) 15.045 10.253 ( -6.051 -10.481 0.000) 12.103 10.686 ( -2.244 -3.888 0.000) 4.489 10.767 ( 0.626 1.084 0.000) 1.252 11.544 ( 4.320 7.483 0.000) 8.640 11.868 ( -2.865 -4.963 0.000) 5.730 12.618 ( -8.685 -15.043 0.000) 17.370 12.909 ( -2.843 -4.925 0.000) 5.687 13.706 ( -2.014 -3.489 0.000) 4.029 13.794 ( -2.415 -4.183 0.000) 4.830 14.160 ( -0.586 -1.015 0.000) 1.172 16.932 ( 1.158 2.006 0.000) 2.316 17.267 ( 8.451 14.637 0.000) 16.901 17.484 ( 5.813 10.069 0.000) 11.627 18.405 ( -0.310 -0.537 0.000) 0.620 19.153 ( -5.640 -9.769 0.000) 11.281 19.229 ( -0.857 -1.484 0.000) 1.714 19.921 ( -1.817 -3.147 0.000) 3.634 20.232 ( -3.538 -6.128 0.000) 7.076 23.748 ( 10.177 17.627 0.000) 20.354 24.454 ( -0.703 -1.217 0.000) 1.405 26.167 ( -6.492 -11.244 0.000) 12.984 ======================= Grid point 24 (12/58) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.996 ( 11.859 14.720 -2.023) 19.010 2.588 ( 2.119 18.567 0.026) 18.688 2.877 ( -6.397 -2.571 10.030) 12.171 2.971 ( -1.501 -6.826 -9.525) 11.814 3.084 ( -4.519 22.980 -0.450) 23.424 3.220 ( -0.870 0.038 -0.337) 0.934 3.605 ( -1.344 4.930 1.320) 5.278 3.676 ( 1.494 0.394 1.151) 1.927 3.764 ( 11.193 0.896 -0.665) 11.248 3.932 ( 1.101 1.981 -1.093) 2.516 3.980 ( 3.386 -3.373 2.280) 5.296 4.003 ( 1.099 -3.836 -0.850) 4.080 4.151 ( -3.715 -4.005 -1.307) 5.617 4.234 ( 0.066 -1.701 0.230) 1.718 4.310 ( 4.827 9.262 -2.122) 10.658 4.321 ( 1.853 3.398 1.889) 4.307 4.508 ( 1.694 1.294 -0.414) 2.171 4.784 ( 9.154 9.822 1.113) 13.472 4.899 ( -8.655 -3.885 2.824) 9.898 4.963 ( -4.178 1.696 0.032) 4.509 5.031 ( -2.470 2.563 -5.455) 6.513 5.273 ( 8.759 -9.166 3.103) 13.053 5.543 ( -5.832 17.016 3.892) 18.404 5.671 ( -1.116 -0.535 1.067) 1.634 5.806 ( 1.613 -2.769 -5.274) 6.171 5.909 ( 11.312 2.614 -1.777) 11.745 6.007 ( 3.043 2.905 0.748) 4.273 6.170 ( -6.776 -4.180 0.245) 7.966 6.335 ( 5.458 -4.329 2.195) 7.304 6.695 ( 2.592 7.314 -3.472) 8.501 6.950 ( -2.623 3.212 3.427) 5.380 7.104 ( -3.688 11.454 -5.227) 13.119 7.286 ( 1.692 10.798 4.468) 11.808 7.619 ( -5.041 -6.876 1.350) 8.632 7.858 ( 26.700 5.839 -2.449) 27.440 8.366 ( 12.074 18.224 1.647) 21.923 8.535 ( -1.645 7.935 -2.320) 8.430 8.881 ( 3.752 0.005 3.781) 5.327 9.058 ( -10.820 -15.288 -1.014) 18.757 9.359 ( 5.957 3.120 -2.455) 7.159 9.710 ( -1.628 7.450 -7.591) 10.759 9.769 ( -2.793 2.745 8.023) 8.928 10.097 ( -2.096 -1.492 0.743) 2.678 10.622 ( -0.333 -2.311 -1.242) 2.645 10.752 ( -2.202 -1.839 0.354) 2.890 11.699 ( 5.624 6.027 0.311) 8.250 11.768 ( -1.075 -6.952 0.102) 7.036 12.308 ( -9.131 -13.499 -0.564) 16.307 12.831 ( -0.970 -3.693 0.066) 3.819 13.650 ( -2.410 0.158 1.081) 2.646 13.747 ( 0.658 -3.116 -0.959) 3.326 14.142 ( -0.717 -0.220 -0.220) 0.781 16.955 ( -1.926 4.302 0.381) 4.729 17.529 ( 5.325 11.849 0.747) 13.012 17.689 ( 5.645 8.500 1.308) 10.287 18.393 ( 0.966 -2.195 -0.984) 2.592 18.908 ( -7.653 -11.090 -2.083) 13.635 19.229 ( 3.311 -5.180 0.819) 6.203 19.903 ( 0.092 1.494 1.060) 1.835 20.109 ( -3.701 -4.894 -0.784) 6.186 24.077 ( 9.105 13.257 -0.102) 16.083 24.416 ( -3.027 -0.750 0.133) 3.122 25.956 ( -4.688 -9.610 0.045) 10.693 ======================= Grid point 25 (13/58) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.226 ( -1.892 3.276 0.000) 3.783 2.624 ( -4.299 7.445 0.000) 8.597 2.832 ( -4.925 8.530 -0.000) 9.850 2.924 ( 2.719 -4.710 0.000) 5.438 3.147 ( -13.263 22.972 -0.000) 26.526 3.213 ( -0.326 0.564 0.000) 0.651 3.612 ( -3.236 5.605 -0.000) 6.472 3.683 ( 0.226 -0.392 0.000) 0.452 3.895 ( 2.150 -3.724 0.000) 4.301 3.945 ( -1.048 1.816 0.000) 2.097 3.952 ( 3.879 -6.719 -0.000) 7.759 4.046 ( 2.355 -4.079 0.000) 4.710 4.070 ( 0.715 -1.239 -0.000) 1.430 4.222 ( 2.956 -5.119 0.000) 5.911 4.397 ( -0.922 1.597 -0.000) 1.844 4.408 ( -2.397 4.152 -0.000) 4.794 4.528 ( 0.895 -1.550 -0.000) 1.790 4.710 ( -2.118 3.668 0.000) 4.235 4.949 ( 4.005 -6.936 0.000) 8.010 4.962 ( -3.230 5.594 -0.000) 6.459 5.079 ( -1.641 2.842 -0.000) 3.281 5.296 ( -1.140 1.975 0.000) 2.281 5.537 ( -0.233 0.404 0.000) 0.467 5.615 ( -8.938 15.481 0.000) 17.876 5.867 ( 3.996 -6.922 -0.000) 7.993 6.018 ( 4.771 -8.264 -0.000) 9.543 6.035 ( -1.511 2.617 0.000) 3.021 6.101 ( 0.256 -0.443 -0.000) 0.511 6.357 ( 2.574 -4.458 -0.000) 5.148 6.814 ( 0.270 -0.468 0.000) 0.540 6.900 ( -5.693 9.860 -0.000) 11.385 7.112 ( 3.458 -5.990 -0.000) 6.916 7.299 ( -8.364 14.488 -0.000) 16.729 7.564 ( -2.328 4.031 -0.000) 4.655 8.392 ( -1.127 1.953 0.000) 2.255 8.458 ( 5.182 -8.976 -0.000) 10.364 8.582 ( -0.097 0.168 -0.000) 0.194 8.684 ( -0.624 1.081 0.000) 1.248 8.957 ( 0.498 -0.862 0.000) 0.995 9.447 ( 5.216 -9.035 -0.000) 10.433 9.657 ( -3.595 6.226 -0.000) 7.189 9.800 ( -5.138 8.900 0.000) 10.277 10.102 ( -4.013 6.951 0.000) 8.027 10.642 ( 0.103 -0.178 0.000) 0.206 10.683 ( 1.715 -2.970 -0.000) 3.430 11.717 ( 3.465 -6.002 -0.000) 6.930 11.815 ( -1.085 1.879 -0.000) 2.169 12.118 ( 3.580 -6.201 0.000) 7.160 12.804 ( 1.272 -2.203 0.000) 2.544 13.629 ( -1.013 1.755 0.000) 2.026 13.739 ( 1.524 -2.640 -0.000) 3.048 14.134 ( -0.233 0.403 0.000) 0.465 16.959 ( -3.014 5.221 -0.000) 6.029 17.644 ( -4.250 7.362 -0.000) 8.500 17.792 ( -2.175 3.767 -0.000) 4.350 18.398 ( 1.038 -1.798 0.000) 2.076 18.759 ( 4.763 -8.250 -0.000) 9.527 19.232 ( 3.390 -5.872 0.000) 6.781 19.924 ( -1.136 1.967 0.000) 2.271 20.038 ( 1.026 -1.777 0.000) 2.051 24.288 ( -1.703 2.950 0.000) 3.407 24.329 ( -2.008 3.478 -0.000) 4.016 25.858 ( 2.967 -5.139 0.000) 5.934 ======================= Grid point 35 (14/58) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.249 ( 5.085 8.808 0.000) 10.171 2.747 ( -1.156 -2.003 0.000) 2.313 2.814 ( -2.474 -4.286 0.000) 4.949 2.966 ( 5.189 8.987 0.000) 10.377 3.162 ( -2.743 -4.751 0.000) 5.485 3.545 ( 10.073 17.447 0.000) 20.146 3.679 ( 1.289 2.232 0.000) 2.577 3.719 ( 1.934 3.350 0.000) 3.868 3.809 ( 1.507 2.610 0.000) 3.014 3.857 ( -1.077 -1.866 0.000) 2.155 3.861 ( -3.075 -5.327 0.000) 6.151 3.989 ( -1.625 -2.814 0.000) 3.250 4.103 ( -1.087 -1.883 0.000) 2.174 4.117 ( -4.139 -7.169 0.000) 8.278 4.408 ( 3.007 5.208 0.000) 6.013 4.472 ( 1.858 3.218 0.000) 3.716 4.528 ( -0.432 -0.749 0.000) 0.864 4.789 ( -2.017 -3.493 0.000) 4.034 4.839 ( -1.531 -2.652 0.000) 3.063 4.929 ( -1.123 -1.945 0.000) 2.246 5.257 ( 7.138 12.363 0.000) 14.276 5.300 ( 5.621 9.736 0.000) 11.242 5.595 ( -2.548 -4.413 0.000) 5.095 5.690 ( -0.578 -1.001 0.000) 1.156 5.808 ( -5.903 -10.225 0.000) 11.807 5.983 ( 6.716 11.633 0.000) 13.432 6.046 ( 1.106 1.916 0.000) 2.213 6.068 ( -0.654 -1.132 0.000) 1.307 6.292 ( -1.834 -3.177 0.000) 3.668 6.790 ( 2.698 4.674 0.000) 5.397 6.925 ( -2.236 -3.874 0.000) 4.473 7.060 ( -4.345 -7.526 0.000) 8.690 7.610 ( 1.386 2.400 0.000) 2.771 7.714 ( 10.417 18.042 0.000) 20.833 7.989 ( 8.061 13.962 0.000) 16.122 8.502 ( -14.994 -25.970 0.000) 29.987 8.668 ( 2.771 4.799 0.000) 5.541 8.715 ( 3.820 6.617 0.000) 7.641 8.976 ( 3.840 6.651 0.000) 7.680 9.294 ( -5.548 -9.609 0.000) 11.095 9.725 ( -1.030 -1.784 0.000) 2.060 9.893 ( 3.314 5.740 0.000) 6.628 10.220 ( 4.671 8.090 0.000) 9.342 10.597 ( 0.382 0.662 0.000) 0.764 10.673 ( -3.199 -5.540 0.000) 6.397 11.646 ( -2.254 -3.904 0.000) 4.508 11.833 ( 4.200 7.275 0.000) 8.400 12.053 ( -6.304 -10.919 0.000) 12.608 12.781 ( -0.722 -1.251 0.000) 1.445 13.661 ( 0.441 0.764 0.000) 0.882 13.699 ( -0.922 -1.598 0.000) 1.845 14.138 ( -0.058 -0.100 0.000) 0.116 17.016 ( 0.895 1.551 0.000) 1.791 17.739 ( 4.653 8.060 0.000) 9.306 17.827 ( 1.738 3.011 0.000) 3.476 18.393 ( 2.188 3.790 0.000) 4.376 18.639 ( -7.614 -13.189 0.000) 15.229 19.174 ( -0.580 -1.005 0.000) 1.160 19.945 ( 1.413 2.448 0.000) 2.827 20.020 ( -2.135 -3.698 0.000) 4.270 24.295 ( 4.455 7.717 0.000) 8.910 24.393 ( -1.163 -2.014 0.000) 2.325 25.801 ( -2.697 -4.672 0.000) 5.394 ======================= Grid point 109 (15/58) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( 0.000 0.000 24.727) 24.727 0.486 ( 0.000 0.000 24.727) 24.727 1.194 ( 0.000 0.000 60.517) 60.517 1.671 ( 0.000 0.000 12.486) 12.486 2.055 ( 0.000 0.000 -19.995) 19.995 2.055 ( 0.000 0.000 -19.995) 19.995 3.025 ( 0.000 0.000 12.049) 12.049 3.025 ( 0.000 0.000 12.049) 12.049 3.442 ( 0.000 0.000 2.366) 2.366 3.619 ( 0.000 0.000 -14.970) 14.970 3.834 ( 0.000 0.000 -1.015) 1.015 4.217 ( 0.000 0.000 -27.960) 27.960 4.304 ( 0.000 0.000 -3.823) 3.823 4.430 ( 0.000 0.000 -5.211) 5.211 4.430 ( 0.000 0.000 -5.211) 5.211 4.666 ( 0.000 0.000 9.147) 9.147 4.724 ( 0.000 0.000 1.160) 1.160 4.724 ( 0.000 0.000 1.160) 1.160 4.727 ( 0.000 -0.000 -0.926) 0.926 4.727 ( 0.000 0.000 -0.926) 0.926 5.126 ( 0.000 0.000 3.748) 3.748 5.126 ( 0.000 -0.000 3.748) 3.748 5.311 ( 0.000 0.000 -4.231) 4.231 5.449 ( 0.000 0.000 -1.719) 1.719 5.503 ( 0.000 -0.000 4.828) 4.828 5.503 ( 0.000 0.000 4.828) 4.828 5.676 ( 0.000 0.000 -2.957) 2.957 6.083 ( 0.000 0.000 19.768) 19.768 6.178 ( 0.000 0.000 -9.720) 9.720 6.178 ( 0.000 -0.000 -9.720) 9.720 6.584 ( 0.000 -0.000 -3.260) 3.260 6.584 ( 0.000 0.000 -3.260) 3.260 6.697 ( 0.000 0.000 -1.208) 1.208 6.697 ( 0.000 0.000 -1.208) 1.208 7.102 ( 0.000 0.000 10.325) 10.325 7.102 ( 0.000 0.000 10.325) 10.325 7.383 ( 0.000 0.000 -2.952) 2.952 8.581 ( 0.000 0.000 7.782) 7.782 8.581 ( 0.000 0.000 7.782) 7.782 9.666 ( 0.000 0.000 -2.757) 2.757 9.666 ( 0.000 0.000 -2.757) 2.757 10.311 ( 0.000 -0.000 -14.800) 14.800 10.311 ( 0.000 -0.000 -14.800) 14.800 10.945 ( 0.000 0.000 9.192) 9.192 10.945 ( 0.000 0.000 9.192) 9.192 12.067 ( 0.000 0.000 -0.187) 0.187 12.097 ( 0.000 0.000 0.056) 0.056 13.186 ( 0.000 0.000 -0.183) 0.183 13.186 ( 0.000 0.000 -0.183) 0.183 14.250 ( -0.000 0.000 1.201) 1.201 14.250 ( 0.000 -0.000 1.201) 1.201 14.481 ( 0.000 0.000 0.262) 0.262 16.482 ( -0.000 0.000 -0.051) 0.051 16.880 ( -0.000 0.000 -5.164) 5.164 16.880 ( 0.000 0.000 -5.164) 5.164 18.413 ( 0.000 -0.000 5.353) 5.353 18.413 ( 0.000 0.000 5.353) 5.353 19.308 ( -0.000 0.000 -1.496) 1.496 19.308 ( 0.000 0.000 -1.496) 1.496 20.633 ( 0.000 0.000 -0.638) 0.638 21.732 ( 0.000 0.000 0.657) 0.657 25.466 ( 0.000 0.000 -0.785) 0.785 26.736 ( 0.000 0.000 0.580) 0.580 ======================= Grid point 110 (16/58) ======================= q-point: ( 0.10 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( 21.875 12.629 14.096) 28.926 0.982 ( 17.709 10.224 27.376) 34.171 1.481 ( 31.340 18.094 32.268) 48.485 1.938 ( 15.747 9.092 2.272) 18.325 2.155 ( 14.150 8.170 -10.792) 19.581 2.346 ( 17.176 9.917 -21.415) 29.188 3.058 ( 4.642 2.680 7.867) 9.520 3.092 ( 3.113 1.797 11.278) 11.837 3.438 ( 0.025 0.014 3.477) 3.477 3.788 ( 14.138 8.163 -14.064) 21.548 3.791 ( -2.050 -1.183 0.188) 2.374 4.042 ( -5.736 -3.312 -15.175) 16.557 4.212 ( -6.239 -3.602 -1.954) 7.465 4.363 ( -3.391 -1.958 -4.524) 5.984 4.493 ( 2.241 1.294 -4.060) 4.815 4.638 ( -4.824 -2.785 -0.405) 5.584 4.657 ( -3.585 -2.070 0.466) 4.166 4.724 ( -3.157 -1.823 -0.451) 3.673 4.750 ( -1.468 -0.848 0.339) 1.729 4.809 ( 11.110 6.414 9.154) 15.760 5.018 ( -4.782 -2.761 0.800) 5.579 5.151 ( -1.248 -0.720 3.144) 3.458 5.314 ( 0.694 0.401 -3.967) 4.047 5.458 ( 3.950 2.280 1.456) 4.788 5.585 ( -0.224 -0.129 -0.499) 0.562 5.683 ( 9.677 5.587 0.119) 11.175 5.715 ( 7.989 4.612 3.240) 9.777 5.891 ( -6.896 -3.982 5.077) 9.444 6.130 ( 0.280 0.162 0.390) 0.507 6.358 ( 7.624 4.402 -1.337) 8.905 6.568 ( 3.371 1.946 -5.774) 6.963 6.652 ( -1.003 -0.579 0.555) 1.285 6.739 ( 2.124 1.226 -2.763) 3.695 7.016 ( 11.450 6.610 -5.477) 14.310 7.119 ( 5.271 3.043 8.521) 10.472 7.317 ( 12.490 7.211 -2.802) 14.692 7.591 ( 21.162 12.218 -1.129) 24.462 8.558 ( -2.936 -1.695 8.442) 9.098 8.614 ( 3.819 2.205 3.411) 5.575 9.549 ( -10.453 -6.035 13.054) 17.779 9.644 ( -1.448 -0.836 -2.923) 3.367 10.227 ( -5.901 -3.407 -14.160) 15.714 10.307 ( 3.296 1.903 -19.342) 19.713 10.910 ( -0.895 -0.516 11.078) 11.126 10.919 ( -3.394 -1.959 8.450) 9.315 11.607 ( -14.173 -8.183 24.651) 29.589 12.036 ( -2.669 -1.541 -1.168) 3.296 13.150 ( -3.453 -1.994 -0.445) 4.012 13.161 ( -2.173 -1.255 -0.145) 2.514 14.073 ( -6.540 -3.776 -2.012) 7.815 14.230 ( -1.348 -0.779 0.854) 1.776 14.621 ( -18.767 -10.835 22.893) 31.523 15.876 ( 14.556 8.404 -24.646) 29.832 16.911 ( 1.017 0.587 -3.865) 4.040 17.219 ( 6.864 3.963 9.871) 12.659 18.368 ( -1.666 -0.962 3.527) 4.017 19.264 ( -2.463 -1.422 -2.595) 3.850 19.347 ( 2.416 1.395 -0.602) 2.854 19.735 ( 39.431 22.765 -43.605) 63.043 20.518 ( -9.267 -5.350 -0.434) 10.709 22.164 ( 31.693 18.298 -18.294) 40.914 25.054 ( -21.095 -12.179 20.431) 31.792 26.679 ( -4.769 -2.753 0.511) 5.530 ======================= Grid point 111 (17/58) ======================= q-point: ( 0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( 11.867 6.851 30.977) 33.872 1.338 ( 20.715 11.960 6.778) 24.862 2.186 ( 8.983 5.186 -11.330) 15.361 2.346 ( 33.124 19.124 -1.564) 38.280 2.717 ( 27.114 15.655 2.873) 31.441 2.773 ( 22.210 12.823 -9.397) 27.314 3.149 ( 1.976 1.141 8.747) 9.040 3.237 ( 10.978 6.338 4.399) 13.418 3.438 ( -0.674 -0.389 7.116) 7.159 3.761 ( -1.653 -0.955 0.670) 2.023 3.981 ( -2.927 -1.690 -8.219) 8.887 4.074 ( -2.001 -1.155 -3.469) 4.168 4.144 ( 7.920 4.572 -8.851) 12.727 4.336 ( 5.858 3.382 -3.517) 7.623 4.485 ( -4.457 -2.573 2.413) 5.684 4.550 ( -0.801 -0.462 -5.867) 5.940 4.554 ( -4.891 -2.824 0.585) 5.678 4.583 ( -8.528 -4.923 0.008) 9.847 4.687 ( -0.622 -0.359 -0.295) 0.776 4.965 ( 0.146 0.084 -3.040) 3.045 5.065 ( -6.000 -3.464 -0.183) 6.931 5.114 ( 13.144 7.589 10.106) 18.234 5.306 ( -2.924 -1.688 -6.449) 7.279 5.529 ( -0.231 -0.133 2.956) 2.968 5.593 ( 7.281 4.204 3.154) 8.980 5.783 ( -1.989 -1.149 -5.156) 5.644 5.899 ( 8.207 4.739 -2.092) 9.705 5.997 ( 11.539 6.662 5.968) 14.599 6.163 ( 1.702 0.983 6.246) 6.548 6.556 ( 9.650 5.571 2.164) 11.351 6.616 ( -1.261 -0.728 3.347) 3.650 6.705 ( 5.385 3.109 -0.613) 6.248 6.818 ( 8.234 4.754 -6.978) 11.793 7.181 ( 5.099 2.944 4.387) 7.343 7.369 ( 15.991 9.232 4.105) 18.916 7.595 ( 12.934 7.468 -11.892) 19.091 8.191 ( 25.969 14.993 5.272) 30.446 8.447 ( -6.518 -3.763 8.991) 11.725 8.760 ( 9.062 5.232 -4.815) 11.518 9.292 ( -10.370 -5.987 9.345) 15.189 9.601 ( -2.231 -1.288 -2.523) 3.606 10.039 ( -10.306 -5.950 -13.166) 17.748 10.458 ( 7.667 4.427 -16.133) 18.403 10.787 ( -7.970 -4.601 7.222) 11.698 10.914 ( 0.713 0.412 12.756) 12.783 11.484 ( -0.129 -0.074 14.136) 14.136 11.962 ( -3.174 -1.832 -3.190) 4.859 13.004 ( -9.480 -5.473 -1.463) 11.044 13.091 ( -3.746 -2.163 -0.066) 4.326 13.929 ( -5.520 -3.187 -1.259) 6.497 14.120 ( -18.136 -10.471 9.956) 23.188 14.190 ( -1.955 -1.129 0.263) 2.273 16.475 ( 28.102 16.224 -12.168) 34.655 16.923 ( -0.105 -0.061 -1.374) 1.379 17.366 ( 6.365 3.675 8.078) 10.922 18.341 ( -0.594 -0.343 0.445) 0.817 19.180 ( -4.636 -2.677 -2.132) 5.762 19.412 ( 2.982 1.722 0.596) 3.494 20.123 ( 2.825 1.631 -14.980) 15.331 20.267 ( -10.351 -5.976 -3.431) 12.436 22.879 ( 27.769 16.032 -16.637) 36.124 24.709 ( -9.813 -5.665 14.502) 18.404 26.524 ( -8.430 -4.867 0.446) 9.744 ======================= Grid point 112 (18/58) ======================= q-point: ( 0.30 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( 15.131 8.736 19.440) 26.137 1.766 ( 16.050 9.267 2.313) 18.677 2.388 ( 8.046 4.645 -7.995) 12.257 2.773 ( 8.825 5.095 -14.174) 17.457 3.093 ( 1.516 0.875 4.709) 5.024 3.338 ( 16.803 9.701 1.922) 19.498 3.346 ( -2.111 -1.219 7.490) 7.877 3.480 ( 22.838 13.185 1.691) 26.425 3.546 ( 14.433 8.333 4.305) 17.212 3.731 ( 4.194 2.422 0.007) 4.843 3.845 ( -5.670 -3.274 -3.272) 7.319 4.119 ( -3.926 -2.267 -2.580) 5.216 4.159 ( 4.717 2.724 0.224) 5.452 4.365 ( -4.790 -2.766 0.449) 5.550 4.369 ( -8.362 -4.828 -0.279) 9.660 4.384 ( -2.552 -1.473 1.850) 3.480 4.491 ( -1.204 -0.695 0.233) 1.410 4.554 ( 0.995 0.575 -5.933) 6.043 4.890 ( -8.481 -4.896 -2.433) 10.090 4.910 ( 9.367 5.408 -2.541) 11.110 5.057 ( 13.532 7.813 -4.857) 16.363 5.183 ( -6.848 -3.954 2.851) 8.406 5.347 ( 6.778 3.913 9.965) 12.671 5.616 ( 6.486 3.745 -5.178) 9.105 5.747 ( -1.313 -0.758 -9.134) 9.259 5.794 ( 9.766 5.638 1.612) 11.391 6.045 ( 4.444 2.566 -0.562) 5.163 6.106 ( -5.657 -3.266 3.553) 7.436 6.188 ( 1.824 1.053 7.068) 7.375 6.672 ( 6.540 3.776 6.523) 9.979 6.726 ( -0.074 -0.043 2.987) 2.988 6.783 ( 8.514 4.916 -5.646) 11.337 7.221 ( 22.917 13.231 -4.443) 26.833 7.287 ( 4.576 2.642 11.092) 12.286 7.800 ( 18.431 10.641 3.907) 21.638 7.902 ( 12.459 7.193 -14.132) 20.166 8.287 ( -4.919 -2.840 8.922) 10.577 8.676 ( 15.015 8.669 5.133) 18.081 9.045 ( 10.420 6.016 -3.666) 12.578 9.107 ( -0.400 -0.231 -4.578) 4.601 9.534 ( -4.457 -2.573 -3.148) 6.033 9.763 ( -12.473 -7.201 -10.426) 17.781 10.554 ( -11.989 -6.922 5.402) 14.860 10.598 ( 3.761 2.171 -7.451) 8.624 10.925 ( 0.184 0.106 15.553) 15.554 11.535 ( 4.225 2.439 3.936) 6.268 11.906 ( -1.545 -0.892 -2.980) 3.473 12.720 ( -14.324 -8.270 -2.551) 16.735 12.998 ( -4.065 -2.347 0.037) 4.694 13.815 ( -8.024 -4.633 7.009) 11.617 13.837 ( -3.364 -1.942 -2.314) 4.522 14.144 ( -1.877 -1.083 -0.419) 2.207 16.905 ( -1.416 -0.817 1.427) 2.170 17.054 ( 20.951 12.096 -0.904) 24.209 17.512 ( 6.118 3.533 2.513) 7.499 18.343 ( 0.768 0.444 -2.796) 2.934 19.053 ( -6.076 -3.508 -1.145) 7.108 19.476 ( 2.420 1.397 1.712) 3.277 19.996 ( -7.797 -4.502 1.048) 9.064 20.155 ( -2.926 -1.689 -9.711) 10.282 23.446 ( 21.688 12.522 -8.309) 26.386 24.541 ( -5.687 -3.284 6.416) 9.181 26.305 ( -10.018 -5.784 0.442) 11.577 ======================= Grid point 113 (19/58) ======================= q-point: ( 0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.945 ( 15.684 9.055 9.938) 20.658 2.077 ( 10.875 6.279 -1.526) 12.650 2.524 ( 2.747 1.586 -2.538) 4.062 2.902 ( 1.904 1.100 -7.763) 8.069 3.077 ( -0.923 -0.533 2.588) 2.799 3.150 ( -9.399 -5.426 11.873) 16.086 3.598 ( -0.995 -0.574 -0.201) 1.166 3.624 ( 7.018 4.052 -1.404) 8.224 3.723 ( -1.747 -1.009 -1.398) 2.454 3.895 ( 9.407 5.431 -0.167) 10.863 4.029 ( -3.324 -1.919 -2.642) 4.659 4.048 ( 4.714 2.722 -8.252) 9.886 4.219 ( -3.375 -1.948 -0.894) 3.998 4.279 ( -2.046 -1.181 2.744) 3.621 4.284 ( 6.733 3.887 5.250) 9.381 4.486 ( 10.255 5.921 2.276) 12.058 4.486 ( 0.550 0.317 -0.008) 0.635 4.582 ( 0.065 0.037 -7.125) 7.126 4.768 ( 3.673 2.121 3.320) 5.386 4.990 ( 1.589 0.917 -3.630) 4.067 5.009 ( -7.349 -4.243 7.077) 11.050 5.358 ( 3.748 2.164 15.217) 15.821 5.563 ( 15.001 8.661 -4.409) 17.874 5.690 ( -3.458 -1.996 -9.613) 10.409 5.745 ( -5.396 -3.115 -7.272) 9.576 5.895 ( -1.924 -1.111 -1.643) 2.763 6.000 ( 7.018 4.052 -1.578) 8.256 6.107 ( 0.797 0.460 -2.252) 2.433 6.208 ( 0.153 0.088 7.203) 7.205 6.679 ( -3.018 -1.743 -0.550) 3.528 6.815 ( 3.946 2.278 5.511) 7.151 7.023 ( 11.660 6.732 -1.938) 13.603 7.398 ( 4.317 2.493 16.519) 17.255 7.639 ( 3.914 2.260 -2.145) 5.003 8.023 ( 9.728 5.617 8.812) 14.277 8.123 ( 6.493 3.749 -12.053) 14.195 8.490 ( 19.673 11.358 2.779) 22.886 8.900 ( 2.028 1.171 -0.028) 2.342 9.034 ( 4.882 2.819 -13.255) 14.404 9.264 ( -18.637 -10.760 -9.340) 23.460 9.409 ( 10.576 6.106 -1.524) 12.307 9.607 ( -0.689 -0.398 -1.231) 1.465 10.253 ( -13.209 -7.626 2.611) 15.474 10.638 ( 0.656 0.379 0.306) 0.817 10.926 ( -0.118 -0.068 15.985) 15.986 11.667 ( 6.726 3.883 -1.495) 7.909 11.885 ( -0.604 -0.349 -1.114) 1.314 12.391 ( -12.800 -7.390 -2.700) 15.025 12.916 ( -2.731 -1.577 0.121) 3.156 13.679 ( -3.798 -2.193 4.295) 6.139 13.801 ( -0.481 -0.278 -0.764) 0.945 14.110 ( -0.954 -0.551 -0.918) 1.434 16.862 ( -2.152 -1.243 3.217) 4.065 17.400 ( 8.439 4.872 1.934) 9.935 17.644 ( 4.805 2.774 -1.923) 5.872 18.374 ( 1.844 1.064 -4.854) 5.301 18.934 ( -3.110 -1.795 1.801) 4.017 19.517 ( 0.975 0.563 2.458) 2.704 19.865 ( -3.863 -2.231 -1.683) 4.768 20.081 ( -2.725 -1.573 -3.661) 4.827 23.890 ( 16.607 9.588 -3.646) 19.520 24.411 ( -6.248 -3.607 1.943) 7.472 26.091 ( -7.629 -4.405 0.352) 8.816 ======================= Grid point 114 (20/58) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.256 ( 8.709 5.028 6.356) 11.896 2.260 ( 4.096 2.365 -4.747) 6.701 2.492 ( -4.571 -2.639 2.107) 5.683 2.744 ( -10.526 -6.077 3.430) 12.629 3.077 ( 0.423 0.244 0.813) 0.948 3.132 ( 5.874 3.391 6.400) 9.326 3.575 ( -0.831 -0.480 -1.409) 1.705 3.697 ( -0.447 -0.258 -2.790) 2.837 3.698 ( 0.455 0.262 -1.951) 2.020 3.980 ( 1.004 0.580 -2.314) 2.588 3.987 ( -0.052 -0.030 -3.243) 3.244 4.076 ( -1.837 -1.061 -2.585) 3.344 4.187 ( -0.697 -0.402 -1.042) 1.317 4.266 ( 0.596 0.344 4.267) 4.322 4.383 ( -8.015 -4.627 -2.554) 9.601 4.480 ( 10.730 6.195 -2.120) 12.570 4.491 ( -0.459 -0.265 -1.113) 1.232 4.702 ( -1.587 -0.916 4.070) 4.464 4.820 ( 0.779 0.450 5.843) 5.912 5.007 ( -0.347 -0.200 -3.166) 3.191 5.118 ( 1.795 1.036 3.222) 3.831 5.367 ( -5.255 -3.034 -0.813) 6.122 5.373 ( -0.915 -0.528 15.402) 15.439 5.640 ( -3.706 -2.140 -11.450) 12.224 5.808 ( 3.091 1.785 1.299) 3.798 6.031 ( 6.611 3.817 -7.464) 10.676 6.062 ( -4.099 -2.367 -5.380) 7.166 6.112 ( 2.553 1.474 -5.202) 5.980 6.217 ( 0.953 0.550 6.364) 6.459 6.610 ( -2.426 -1.400 -1.780) 3.319 6.838 ( -1.573 -0.908 5.529) 5.819 7.246 ( 1.395 0.806 -3.343) 3.711 7.431 ( -2.343 -1.353 16.285) 16.508 7.542 ( 0.755 0.436 9.220) 9.262 8.251 ( 5.825 3.363 -7.317) 9.938 8.296 ( 5.389 3.111 5.881) 8.562 8.707 ( -20.704 -11.954 -9.446) 25.706 8.815 ( -7.631 -4.406 -7.831) 11.788 9.005 ( 15.980 9.226 -1.342) 18.500 9.222 ( 7.820 4.515 -16.793) 19.066 9.482 ( -4.446 -2.567 3.477) 6.200 9.650 ( 2.849 1.645 2.357) 4.047 10.023 ( -3.775 -2.180 -1.175) 4.515 10.668 ( 1.652 0.954 3.394) 3.894 10.917 ( -0.279 -0.161 15.935) 15.939 11.796 ( 1.238 0.715 0.127) 1.435 11.844 ( -2.428 -1.402 -3.419) 4.422 12.232 ( 1.810 1.045 -1.759) 2.732 12.882 ( -0.068 -0.039 0.134) 0.155 13.621 ( -1.365 -0.788 3.026) 3.412 13.810 ( 1.240 0.716 -0.037) 1.432 14.104 ( 0.488 0.282 -0.966) 1.118 16.814 ( -1.824 -1.053 3.148) 3.787 17.470 ( -1.297 -0.749 -0.799) 1.698 17.680 ( -2.518 -1.454 -2.396) 3.767 18.422 ( 2.142 1.237 -4.876) 5.468 18.941 ( 3.521 2.033 5.005) 6.448 19.519 ( -0.811 -0.468 2.584) 2.749 19.796 ( -2.186 -1.262 -3.966) 4.701 20.064 ( 1.596 0.921 -0.929) 2.064 24.205 ( 8.012 4.626 -0.664) 9.275 24.222 ( -8.096 -4.674 -0.958) 9.398 25.994 ( -0.113 -0.065 0.236) 0.270 ======================= Grid point 116 (21/58) ======================= q-point: (-0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.143 ( -15.883 -9.170 17.082) 25.063 2.165 ( -11.916 -6.879 0.901) 13.788 2.438 ( -0.106 -0.061 -4.830) 4.832 2.724 ( 6.381 3.684 -9.470) 11.999 3.068 ( -1.369 -0.790 2.303) 2.793 3.299 ( 6.843 3.951 10.256) 12.947 3.556 ( -1.143 -0.660 -2.157) 2.529 3.649 ( -5.963 -3.443 -1.156) 6.982 3.698 ( 0.902 0.521 -0.006) 1.041 3.947 ( -6.874 -3.969 0.291) 7.943 4.014 ( -3.845 -2.220 -6.843) 8.157 4.025 ( 3.082 1.779 -2.697) 4.465 4.139 ( -2.611 -1.508 -4.944) 5.791 4.273 ( -0.517 -0.299 2.334) 2.409 4.300 ( 2.600 1.501 3.145) 4.347 4.475 ( -11.273 -6.509 2.803) 13.315 4.476 ( -0.226 -0.131 -0.044) 0.265 4.645 ( -16.568 -9.566 -0.715) 19.145 4.801 ( 7.236 4.178 -2.639) 8.763 4.958 ( -4.358 -2.516 -2.655) 5.689 4.965 ( 8.435 4.870 9.808) 13.822 5.332 ( -2.520 -1.455 12.361) 12.698 5.540 ( -4.665 -2.693 -13.059) 14.127 5.687 ( -11.096 -6.406 -4.867) 13.706 5.688 ( 16.151 9.325 -2.975) 18.886 5.922 ( -8.478 -4.895 1.612) 9.921 6.113 ( -3.190 -1.842 -2.180) 4.280 6.131 ( 1.623 0.937 -2.154) 2.855 6.254 ( 1.824 1.053 6.086) 6.440 6.577 ( -0.649 -0.375 -4.085) 4.153 6.757 ( -5.274 -3.045 4.775) 7.739 7.063 ( -10.763 -6.214 -1.425) 12.509 7.307 ( -7.013 -4.049 13.265) 15.541 7.775 ( 11.438 6.604 7.317) 15.098 8.092 ( -22.379 -12.921 4.927) 26.307 8.214 ( -15.868 -9.161 -4.987) 18.989 8.391 ( 3.861 2.229 0.360) 4.473 8.561 ( -12.276 -7.088 -14.976) 20.621 9.206 ( -15.179 -8.764 2.123) 17.656 9.379 ( 2.462 1.422 -11.935) 12.269 9.404 ( 14.024 8.097 -3.564) 16.582 9.701 ( 4.102 2.368 -2.002) 5.142 10.144 ( 11.523 6.653 1.694) 13.414 10.652 ( -3.920 -2.263 4.647) 6.487 10.950 ( 3.384 1.954 14.668) 15.179 11.645 ( -8.550 -4.936 -2.525) 10.190 11.879 ( 1.928 1.113 -1.715) 2.811 12.436 ( 13.031 7.523 -1.405) 15.112 12.913 ( 2.640 1.524 0.064) 3.049 13.622 ( 1.697 0.980 2.170) 2.923 13.859 ( 3.099 1.789 1.438) 3.857 14.131 ( 1.692 0.977 -0.500) 2.016 16.784 ( -0.693 -0.400 1.381) 1.596 17.369 ( -7.571 -4.371 1.703) 8.906 17.537 ( -8.789 -5.074 -4.422) 11.070 18.467 ( 1.585 0.915 -2.932) 3.457 19.057 ( 5.517 3.185 4.391) 7.737 19.482 ( -2.308 -1.333 1.949) 3.302 19.786 ( 2.074 1.197 -3.434) 4.187 20.142 ( 4.484 2.589 -2.497) 5.748 23.894 ( -17.267 -9.969 -3.614) 20.263 24.401 ( 6.438 3.717 1.771) 7.643 26.087 ( 7.512 4.337 0.268) 8.678 ======================= Grid point 117 (22/58) ======================= q-point: (-0.30 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.727 ( -18.470 -10.663 22.770) 31.198 1.806 ( -18.338 -10.587 3.614) 21.481 2.399 ( -3.879 -2.240 -8.961) 10.018 2.811 ( -2.062 -1.190 -15.921) 16.098 3.020 ( -2.868 -1.656 3.868) 5.092 3.319 ( -11.031 -6.369 8.312) 15.210 3.365 ( -18.450 -10.652 2.510) 21.451 3.476 ( -5.501 -3.176 3.963) 7.487 3.558 ( -25.619 -14.791 -0.199) 29.583 3.755 ( 1.777 1.026 3.793) 4.313 3.869 ( 3.988 2.302 -1.095) 4.733 4.109 ( 3.323 1.918 -3.557) 5.232 4.123 ( -5.489 -3.169 -4.667) 7.871 4.222 ( 2.121 1.225 -2.703) 3.648 4.383 ( 6.560 3.788 0.246) 7.579 4.400 ( 5.639 3.256 1.231) 6.627 4.498 ( 2.049 1.183 0.774) 2.489 4.529 ( 1.018 0.588 -3.169) 3.380 4.784 ( -10.472 -6.046 -2.557) 12.359 4.927 ( 3.589 2.072 -1.558) 4.427 5.210 ( 10.821 6.247 5.131) 13.507 5.252 ( -4.747 -2.740 4.610) 7.162 5.424 ( -9.644 -5.568 -2.882) 11.502 5.438 ( -3.698 -2.135 -12.757) 13.453 5.650 ( -14.142 -8.165 6.702) 17.651 6.002 ( -5.365 -3.098 -1.865) 6.470 6.004 ( 9.941 5.739 -3.208) 11.919 6.117 ( -1.461 -0.843 6.845) 7.049 6.252 ( -2.994 -1.729 5.318) 6.343 6.528 ( -5.609 -3.238 -6.209) 8.972 6.608 ( -6.609 -3.816 3.843) 8.545 6.834 ( -8.288 -4.785 -0.793) 9.603 7.162 ( -5.086 -2.937 8.330) 10.192 7.461 ( -23.109 -13.342 1.657) 26.736 7.813 ( -17.665 -10.199 1.793) 20.477 8.108 ( -19.375 -11.186 -12.008) 25.392 8.124 ( 11.768 6.794 6.024) 14.864 8.545 ( -0.804 -0.464 5.473) 5.551 8.774 ( -17.670 -10.202 -2.562) 20.563 9.419 ( 1.113 0.642 -6.652) 6.775 9.575 ( 3.178 1.835 0.325) 3.683 9.918 ( 11.908 6.875 -11.894) 18.181 10.435 ( 12.445 7.185 6.145) 15.629 10.503 ( -8.325 -4.806 -0.956) 9.660 11.035 ( 2.818 1.627 14.788) 15.142 11.463 ( -6.435 -3.715 -0.727) 7.466 11.923 ( 2.008 1.159 -2.167) 3.174 12.754 ( 13.378 7.724 -1.649) 15.535 12.994 ( 4.059 2.343 -0.042) 4.687 13.710 ( 5.905 3.409 1.447) 6.971 13.967 ( 6.855 3.958 3.899) 8.823 14.176 ( 2.059 1.189 0.243) 2.390 16.782 ( 0.539 0.311 -1.202) 1.354 17.067 ( -18.887 -10.904 -1.278) 21.846 17.357 ( -5.942 -3.430 -0.269) 6.866 18.491 ( 0.476 0.275 0.186) 0.580 19.169 ( 4.020 2.321 1.468) 4.869 19.418 ( -2.987 -1.725 0.682) 3.516 19.908 ( 8.238 4.756 -2.504) 9.836 20.243 ( 3.666 2.116 -6.279) 7.573 23.430 ( -22.675 -13.091 -8.595) 27.558 24.534 ( 5.778 3.336 6.262) 9.150 26.300 ( 10.075 5.817 0.350) 11.639 ======================= Grid point 118 (23/58) ======================= q-point: (-0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( -22.245 -12.843 6.320) 26.452 1.334 ( -14.897 -8.601 30.582) 35.088 2.253 ( -8.775 -5.066 -9.955) 14.205 2.408 ( -36.687 -21.181 1.103) 42.377 2.736 ( -21.600 -12.471 -9.120) 26.557 2.745 ( -25.402 -14.666 0.656) 29.339 3.038 ( -3.358 -1.939 9.589) 10.343 3.272 ( -6.797 -3.924 3.323) 8.523 3.423 ( -0.291 -0.168 6.225) 6.234 3.779 ( 0.347 0.201 0.770) 0.868 3.994 ( 0.973 0.562 -10.276) 10.337 4.064 ( 5.337 3.081 0.269) 6.169 4.080 ( -9.006 -5.200 -10.519) 14.792 4.321 ( 4.433 2.560 -5.773) 7.715 4.465 ( -1.491 -0.861 -0.094) 1.724 4.545 ( 2.785 1.608 0.172) 3.221 4.569 ( 6.916 3.993 -0.606) 8.009 4.597 ( 5.478 3.163 -0.761) 6.371 4.649 ( 2.804 1.619 0.173) 3.242 4.991 ( 2.280 1.316 -1.354) 2.960 5.085 ( -10.675 -6.163 2.473) 12.572 5.262 ( -5.462 -3.154 11.642) 13.240 5.333 ( -1.279 -0.738 -4.316) 4.561 5.369 ( -6.720 -3.880 -3.885) 8.678 5.469 ( 7.193 4.153 -3.651) 9.073 5.889 ( -4.581 -2.645 -1.687) 5.552 5.981 ( -8.540 -4.930 2.206) 10.105 6.032 ( -6.844 -3.952 13.776) 15.882 6.270 ( -14.297 -8.254 -6.928) 17.903 6.342 ( 10.719 6.189 3.440) 12.846 6.487 ( -4.428 -2.556 -0.590) 5.147 6.715 ( -2.623 -1.515 -0.281) 3.042 7.022 ( -14.748 -8.515 -0.014) 17.030 7.048 ( -5.655 -3.265 1.546) 6.711 7.456 ( -12.668 -7.314 4.998) 15.458 7.673 ( -16.927 -9.773 -11.575) 22.715 8.119 ( -26.006 -15.015 4.431) 30.355 8.362 ( 8.549 4.936 6.451) 11.793 8.680 ( -0.219 -0.126 0.241) 0.349 9.469 ( 3.960 2.286 6.278) 7.767 9.629 ( 1.808 1.044 -0.593) 2.170 10.156 ( 8.135 4.697 -14.503) 17.280 10.302 ( -7.981 -4.608 -12.908) 15.860 10.692 ( 9.489 5.478 8.534) 13.888 11.039 ( -2.456 -1.418 11.047) 11.405 11.394 ( 1.314 0.759 10.943) 11.048 11.977 ( 2.667 1.540 -2.289) 3.837 13.016 ( 8.717 5.033 -1.105) 10.126 13.087 ( 3.798 2.193 -0.130) 4.387 13.880 ( 8.200 4.735 -0.486) 9.481 14.213 ( 15.088 8.711 10.155) 20.166 14.220 ( 1.599 0.923 0.900) 2.054 16.530 ( -26.718 -15.425 -13.587) 33.710 16.805 ( 1.357 0.784 -3.585) 3.913 17.247 ( -3.852 -2.224 8.077) 9.221 18.488 ( -0.755 -0.436 3.325) 3.438 19.244 ( 2.493 1.439 -0.820) 2.993 19.352 ( -2.534 -1.463 -0.734) 3.017 20.095 ( 3.018 1.742 -12.317) 12.800 20.315 ( 4.911 2.835 -6.175) 8.384 22.844 ( -28.114 -16.232 -16.914) 36.605 24.703 ( 9.826 5.673 14.355) 18.298 26.521 ( 8.555 4.939 0.411) 9.887 ======================= Grid point 119 (24/58) ======================= q-point: (-0.10 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( -22.085 -12.751 13.113) 28.676 1.006 ( -18.146 -10.477 27.336) 34.443 1.494 ( -32.797 -18.935 32.969) 50.211 1.950 ( -18.355 -10.597 5.096) 21.798 2.220 ( -14.056 -8.115 -13.369) 21.028 2.296 ( -17.074 -9.858 -21.823) 29.410 3.009 ( -0.277 -0.160 11.227) 11.231 3.127 ( -5.892 -3.402 8.252) 10.696 3.432 ( 0.668 0.386 3.104) 3.198 3.776 ( -12.591 -7.269 -14.301) 20.393 3.793 ( 1.796 1.037 0.110) 2.076 4.050 ( 5.529 3.192 -15.890) 17.124 4.212 ( 5.884 3.397 -1.117) 6.885 4.398 ( 1.919 1.108 -5.766) 6.177 4.461 ( -0.218 -0.126 -2.803) 2.814 4.629 ( 4.193 2.421 0.135) 4.843 4.669 ( 3.482 2.010 -0.412) 4.041 4.726 ( 1.916 1.106 0.070) 2.214 4.739 ( 3.445 1.989 0.113) 3.980 4.804 ( -10.720 -6.189 8.701) 15.130 5.048 ( 3.036 1.753 0.517) 3.544 5.170 ( -2.284 -1.319 6.125) 6.668 5.308 ( -0.276 -0.159 -3.875) 3.888 5.351 ( 3.173 1.832 -1.723) 4.049 5.595 ( 1.666 0.962 -2.686) 3.304 5.712 ( -11.523 -6.653 2.504) 13.539 5.723 ( -9.055 -5.228 4.691) 11.460 5.977 ( 1.301 0.751 15.958) 16.028 6.073 ( -0.237 -0.137 -11.006) 11.009 6.362 ( -6.548 -3.781 -4.237) 8.667 6.567 ( 6.794 3.923 -0.528) 7.863 6.677 ( -1.170 -0.676 -0.802) 1.571 6.754 ( -8.552 -4.938 -1.814) 10.041 6.893 ( -7.515 -4.339 -5.229) 10.131 7.225 ( -7.543 -4.355 8.512) 12.179 7.319 ( -16.725 -9.656 -4.503) 19.830 7.556 ( -17.885 -10.326 -1.812) 20.731 8.516 ( 4.714 2.721 7.057) 8.912 8.636 ( -3.024 -1.746 5.480) 6.498 9.595 ( 5.504 3.178 11.984) 13.565 9.660 ( 0.826 0.477 -1.890) 2.117 10.209 ( 1.848 1.067 -18.410) 18.533 10.288 ( 3.317 1.915 -15.067) 15.547 10.867 ( 5.517 3.185 9.341) 11.307 10.973 ( -2.180 -1.259 9.481) 9.809 11.569 ( 16.866 9.738 24.650) 31.415 12.038 ( 2.320 1.340 -0.984) 2.854 13.152 ( 3.307 1.910 -0.375) 3.837 13.159 ( 2.248 1.298 -0.179) 2.601 14.062 ( 7.294 4.211 -2.039) 8.666 14.246 ( 0.678 0.391 1.233) 1.460 14.633 ( 15.676 9.051 21.918) 28.426 15.944 ( -15.478 -8.936 -24.622) 30.425 16.841 ( 1.683 0.972 -5.032) 5.394 17.168 ( -3.573 -2.063 11.312) 12.040 18.458 ( -1.721 -0.993 5.297) 5.657 19.281 ( -0.045 -0.026 -3.746) 3.746 19.309 ( -1.037 -0.599 -1.603) 2.001 19.746 ( -39.751 -22.950 -43.576) 63.291 20.519 ( 9.067 5.235 -0.474) 10.480 22.143 ( -30.161 -17.413 -17.710) 39.071 25.051 ( 21.317 12.307 20.467) 32.012 26.679 ( 4.819 2.782 0.513) 5.589 ======================= Grid point 121 (25/58) ======================= q-point: ( 0.10 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( 7.743 14.602 28.487) 32.934 1.258 ( 12.905 24.087 11.398) 29.608 2.115 ( 19.628 37.943 7.542) 43.380 2.191 ( 5.126 14.624 -8.978) 17.910 2.563 ( 13.205 26.525 -2.619) 29.746 2.615 ( 13.036 18.416 -11.063) 25.129 3.101 ( 8.724 3.226 8.967) 12.920 3.195 ( -0.310 6.762 6.174) 9.162 3.429 ( 0.486 -0.777 5.249) 5.328 3.771 ( -0.731 -0.422 -0.120) 0.853 3.961 ( 0.952 0.721 -12.836) 12.891 4.057 ( 3.983 4.387 -7.652) 9.678 4.112 ( 0.399 0.185 -3.557) 3.584 4.337 ( -2.034 -1.261 -4.966) 5.513 4.489 ( 1.729 -0.879 -0.499) 2.003 4.558 ( -2.910 -3.880 -0.766) 4.910 4.604 ( -2.700 -3.940 -1.130) 4.908 4.650 ( -4.912 -5.066 0.343) 7.065 4.671 ( -0.575 -6.387 0.154) 6.414 4.973 ( -2.084 -0.349 -1.448) 2.562 5.007 ( 5.297 8.982 5.846) 11.954 5.180 ( -2.390 5.265 6.240) 8.507 5.328 ( 0.138 1.535 -6.601) 6.778 5.420 ( 7.455 -1.712 0.307) 7.655 5.543 ( 0.950 -3.883 -0.740) 4.065 5.824 ( -1.824 1.607 -2.061) 3.187 5.915 ( 6.992 12.555 5.993) 15.570 5.974 ( -0.878 15.646 1.272) 15.722 6.125 ( 2.893 1.215 4.959) 5.868 6.448 ( 3.347 0.742 6.579) 7.418 6.548 ( 6.791 -1.566 -6.312) 9.403 6.702 ( 0.586 2.891 -0.566) 3.003 6.835 ( -0.953 9.893 -3.168) 10.431 7.078 ( 9.407 5.549 1.281) 10.996 7.323 ( 1.736 12.070 5.954) 13.570 7.550 ( 6.191 15.568 -10.613) 19.832 8.001 ( 18.219 25.767 3.182) 31.717 8.446 ( -1.147 -8.158 7.713) 11.285 8.695 ( 3.849 3.717 -0.284) 5.359 9.418 ( -9.847 -5.727 10.653) 15.596 9.647 ( -1.382 0.625 -1.468) 2.111 10.119 ( -7.140 -6.334 -14.200) 17.110 10.361 ( 8.235 3.687 -17.079) 19.316 10.776 ( -1.711 -9.117 8.988) 12.917 10.979 ( -2.653 3.956 10.271) 11.322 11.449 ( 1.130 -4.934 16.061) 16.840 11.987 ( -2.290 -2.981 -2.405) 4.462 13.066 ( -4.361 -6.827 -0.951) 8.156 13.106 ( -2.129 -4.026 -0.140) 4.556 13.947 ( -2.860 -7.915 -1.398) 8.531 14.208 ( -3.562 -3.484 1.368) 5.167 14.288 ( -12.112 -15.139 12.630) 23.139 16.326 ( 13.886 29.358 -16.832) 36.579 16.883 ( 4.128 -2.030 -4.114) 6.171 17.264 ( 6.346 2.129 10.038) 12.065 18.413 ( -5.209 2.705 2.593) 6.417 19.267 ( -5.053 1.265 -1.310) 5.372 19.327 ( 4.711 -2.238 -0.838) 5.282 20.093 ( 4.027 6.959 -21.110) 22.589 20.345 ( -6.490 -9.388 -2.223) 11.627 22.684 ( 18.541 29.067 -19.130) 39.429 24.774 ( -6.746 -12.172 17.072) 22.026 26.572 ( -4.396 -7.770 0.437) 8.938 ======================= Grid point 122 (26/58) ======================= q-point: ( 0.20 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.480 ( 9.516 14.169 24.087) 29.521 1.740 ( 10.822 25.228 3.002) 27.615 2.413 ( 3.384 16.390 -8.670) 18.848 2.659 ( 10.707 9.726 -13.672) 19.904 3.052 ( 16.277 15.010 2.491) 22.281 3.171 ( 20.374 23.582 0.177) 31.165 3.266 ( 4.172 11.198 5.328) 13.084 3.374 ( 14.030 9.149 6.980) 18.146 3.415 ( -1.212 -1.228 7.106) 7.312 3.732 ( -2.195 -1.784 0.980) 2.993 3.889 ( -4.931 -6.218 -2.448) 8.305 4.056 ( 5.339 -0.488 -4.589) 7.057 4.180 ( -2.580 -0.708 -3.038) 4.048 4.370 ( 0.638 -3.480 -2.113) 4.121 4.422 ( -5.342 -4.510 1.401) 7.130 4.464 ( -7.798 -6.299 0.284) 10.029 4.505 ( -1.383 -2.048 -1.229) 2.760 4.544 ( 0.315 -0.500 -3.550) 3.599 4.783 ( 14.196 12.866 -3.942) 19.560 4.936 ( -0.904 -2.082 -5.231) 5.702 5.021 ( -4.798 -0.308 -1.181) 4.951 5.227 ( -2.157 -2.068 2.148) 3.680 5.384 ( 0.743 13.653 6.807) 15.274 5.511 ( 6.311 -1.203 -0.673) 6.460 5.634 ( 8.802 0.000 -2.984) 9.294 5.779 ( -1.312 0.798 -3.049) 3.414 6.073 ( -2.062 3.414 4.162) 5.765 6.134 ( 4.224 7.045 1.883) 8.427 6.234 ( 1.061 11.254 4.934) 12.333 6.515 ( 6.654 -3.734 5.052) 9.151 6.722 ( 8.280 7.839 -1.457) 11.494 6.755 ( 0.640 3.077 -1.297) 3.400 7.008 ( 12.528 10.546 -1.357) 16.432 7.262 ( 5.064 6.101 6.000) 9.944 7.595 ( 14.614 13.039 3.067) 19.824 7.851 ( 8.341 17.440 -13.890) 23.805 8.289 ( -3.380 -10.287 9.000) 14.080 8.544 ( 14.020 15.971 8.277) 22.807 8.889 ( 13.444 8.129 -8.037) 17.647 9.210 ( -9.217 -1.580 2.145) 9.595 9.624 ( -3.469 3.305 -1.747) 5.100 9.876 ( -10.833 -10.139 -12.480) 19.389 10.534 ( 5.747 2.289 -8.173) 10.250 10.614 ( -5.090 -10.266 5.657) 12.779 10.965 ( -2.775 2.676 13.587) 14.123 11.477 ( 4.077 0.419 6.185) 7.419 11.916 ( -2.099 -2.806 -3.207) 4.750 12.848 ( -10.662 -10.246 -2.028) 14.926 13.015 ( -2.734 -5.089 -0.049) 5.777 13.835 ( -1.662 -5.622 0.241) 5.868 13.928 ( -10.227 -7.569 5.072) 13.697 14.180 ( -2.534 -0.311 0.728) 2.655 16.874 ( 16.725 19.848 -2.298) 26.057 16.915 ( 1.710 1.320 -3.380) 4.011 17.413 ( 8.056 2.088 5.037) 9.728 18.362 ( -2.734 1.082 -1.378) 3.247 19.161 ( -8.016 0.436 -0.959) 8.085 19.385 ( 5.291 -4.130 1.252) 6.828 20.051 ( -4.516 -7.765 0.011) 8.983 20.204 ( -4.146 -0.851 -10.780) 11.581 23.258 ( 18.385 20.677 -10.930) 29.749 24.593 ( -4.762 -5.233 8.796) 11.288 26.381 ( -7.400 -9.165 0.405) 11.786 ======================= Grid point 123 (27/58) ======================= q-point: ( 0.30 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.811 ( 11.924 13.663 14.687) 23.336 2.118 ( 4.700 23.232 -0.306) 23.705 2.609 ( -0.918 16.912 -4.772) 17.597 2.837 ( 6.127 1.260 -11.048) 12.696 3.156 ( -4.791 4.226 5.165) 8.215 3.261 ( -7.874 -4.879 9.645) 13.372 3.559 ( 4.530 4.820 -1.038) 6.695 3.634 ( 7.959 7.071 3.932) 11.349 3.704 ( 3.940 5.069 -1.300) 6.551 3.791 ( 2.506 1.745 -1.706) 3.497 3.879 ( 19.848 8.730 -3.385) 21.946 4.068 ( -2.413 -2.412 -3.650) 4.997 4.176 ( 3.814 -1.922 3.425) 5.474 4.256 ( -4.088 -4.637 -2.356) 6.616 4.297 ( -3.859 -3.754 1.655) 5.632 4.361 ( 1.346 -1.311 3.091) 3.617 4.493 ( 1.392 0.336 -0.238) 1.452 4.604 ( 4.412 6.043 -3.396) 8.217 4.818 ( -7.886 -0.721 -2.786) 8.395 4.985 ( 1.145 0.360 -3.240) 3.456 5.087 ( -5.202 -1.560 5.059) 7.422 5.285 ( 16.831 12.154 -1.326) 20.803 5.468 ( -1.242 2.967 7.998) 8.620 5.618 ( 7.021 -2.135 -3.549) 8.151 5.740 ( 2.666 2.583 -10.947) 11.560 5.855 ( 2.144 -1.488 -0.556) 2.669 5.977 ( -2.179 -3.612 3.228) 5.312 6.205 ( -0.972 3.830 4.088) 5.685 6.325 ( -6.434 16.411 -0.210) 17.629 6.601 ( 7.111 -6.644 7.436) 12.248 6.792 ( 0.327 5.420 -4.363) 6.965 6.932 ( 6.672 6.928 -0.281) 9.622 7.345 ( 7.828 5.135 14.738) 17.460 7.528 ( 17.552 14.340 -4.966) 23.203 7.901 ( 5.154 -2.872 7.539) 9.573 8.117 ( 4.409 11.757 -11.350) 16.926 8.256 ( 12.985 4.887 4.879) 14.707 8.824 ( 9.131 4.269 -1.943) 10.265 9.079 ( -5.908 2.482 -5.953) 8.747 9.223 ( 7.863 2.226 -4.716) 9.435 9.550 ( -10.442 1.464 -7.539) 12.962 9.646 ( -1.991 2.230 -2.142) 3.678 10.353 ( -9.295 -11.993 4.872) 15.936 10.628 ( 1.285 0.867 -1.793) 2.371 10.943 ( -1.543 0.713 15.274) 15.369 11.586 ( 6.250 2.964 -0.997) 6.989 11.866 ( -0.069 -3.401 -1.616) 3.766 12.524 ( -12.938 -11.189 -2.535) 17.292 12.923 ( -1.961 -4.685 0.074) 5.079 13.741 ( -5.466 -2.533 5.308) 8.029 13.787 ( 0.008 -2.957 -1.234) 3.204 14.139 ( -2.101 0.404 -0.035) 2.140 16.901 ( -1.879 0.689 0.683) 2.115 17.314 ( 11.185 12.560 1.734) 16.907 17.578 ( 7.187 4.198 -0.170) 8.325 18.344 ( 0.738 -0.856 -4.558) 4.696 19.011 ( -7.832 -1.379 1.074) 8.025 19.422 ( 4.950 -6.437 2.607) 8.528 19.923 ( -3.637 -2.209 0.175) 4.259 20.117 ( -3.880 -2.360 -6.252) 7.727 23.734 ( 15.498 15.614 -5.192) 22.604 24.478 ( -4.712 -2.803 3.393) 6.448 26.153 ( -7.437 -9.130 0.332) 11.780 ======================= Grid point 124 (28/58) ======================= q-point: ( 0.40 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.139 ( 10.889 10.368 7.596) 16.845 2.359 ( -1.360 17.807 -2.666) 18.057 2.688 ( -8.885 15.337 0.059) 17.724 2.859 ( -6.772 -5.006 -0.224) 8.424 3.065 ( 0.823 -0.682 8.088) 8.158 3.160 ( -3.753 5.527 1.725) 6.900 3.563 ( -0.453 -1.375 -0.570) 1.556 3.685 ( -0.270 -2.349 -2.915) 3.754 3.792 ( -2.508 9.759 -1.627) 10.207 3.940 ( 4.247 -0.353 -0.376) 4.278 4.002 ( -2.378 -1.005 -4.033) 4.789 4.047 ( 3.070 -2.664 -3.065) 5.091 4.174 ( 0.589 -2.262 0.791) 2.467 4.256 ( 0.521 -0.945 1.208) 1.620 4.341 ( 9.529 1.649 0.253) 9.674 4.404 ( 3.426 -2.952 0.061) 4.523 4.488 ( -3.260 -0.682 -3.076) 4.534 4.713 ( -2.124 3.626 1.539) 4.475 4.851 ( 4.500 2.542 -1.811) 5.476 4.953 ( 1.483 0.200 5.045) 5.263 5.080 ( 4.875 9.441 1.020) 10.674 5.389 ( -5.684 -6.176 9.292) 12.522 5.561 ( -6.120 -6.712 -5.981) 10.876 5.597 ( -6.097 0.298 9.190) 11.032 5.768 ( 10.526 6.205 -6.317) 13.755 5.854 ( 6.084 -0.358 -10.564) 12.196 6.058 ( 2.667 -1.182 -2.619) 3.921 6.210 ( -0.334 1.332 5.556) 5.723 6.349 ( -8.099 14.815 -6.164) 17.975 6.607 ( -0.498 -1.192 4.732) 4.905 6.856 ( 0.000 2.414 0.901) 2.576 7.122 ( 10.967 2.056 0.078) 11.159 7.439 ( -1.549 -1.039 14.874) 14.990 7.627 ( -6.536 -0.717 7.425) 9.918 8.155 ( 16.112 8.918 0.036) 18.416 8.276 ( 2.805 10.099 -7.307) 12.777 8.639 ( 19.728 4.110 2.430) 20.297 8.903 ( -13.630 -14.221 -7.134) 20.950 8.923 ( -3.991 -5.619 -5.534) 8.839 9.164 ( 3.139 6.478 -19.432) 20.723 9.562 ( 3.973 1.482 1.089) 4.378 9.710 ( -6.784 13.383 3.235) 15.349 10.092 ( -7.710 -6.246 1.031) 9.976 10.649 ( 1.660 0.892 3.156) 3.676 10.923 ( -0.877 -0.858 15.236) 15.285 11.730 ( 6.144 1.856 -2.948) 7.063 11.843 ( 0.633 -3.489 -0.136) 3.548 12.236 ( -6.295 -7.894 -2.455) 10.391 12.864 ( -0.036 -3.174 0.152) 3.178 13.655 ( -3.031 -0.435 3.625) 4.745 13.780 ( 1.576 -1.542 -0.329) 2.229 14.120 ( -1.047 1.311 -0.244) 1.695 16.869 ( -3.160 1.992 1.379) 3.982 17.495 ( 0.847 4.392 -0.828) 4.549 17.708 ( 1.069 3.808 -1.613) 4.272 18.372 ( 3.122 -1.041 -4.902) 5.904 18.914 ( -0.410 -1.119 4.434) 4.591 19.430 ( 4.363 -7.943 3.157) 9.597 19.861 ( -3.811 1.268 -2.925) 4.969 20.052 ( -0.449 -1.297 -1.718) 2.199 24.100 ( 11.094 10.825 -1.994) 15.628 24.346 ( -8.222 -2.679 0.407) 8.657 25.980 ( -2.257 -6.366 0.169) 6.756 ======================= Grid point 125 (29/58) ======================= q-point: (-0.50 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.276 ( -7.394 -3.470 12.220) 14.698 2.380 ( -9.197 8.455 -2.717) 12.785 2.642 ( -12.440 11.287 0.424) 16.803 2.700 ( -2.155 6.988 -3.505) 8.110 3.160 ( -2.095 6.793 2.176) 7.434 3.193 ( 7.193 2.361 8.073) 11.067 3.544 ( -0.169 -1.517 -1.680) 2.270 3.669 ( 0.845 -2.134 -2.156) 3.149 3.801 ( -6.264 7.755 -1.809) 10.132 3.927 ( -1.697 -6.036 -1.550) 6.459 3.983 ( 2.244 -1.084 -4.579) 5.213 4.065 ( 1.558 -0.579 -0.954) 1.917 4.161 ( -1.378 -0.826 -2.024) 2.584 4.274 ( 1.389 0.096 2.021) 2.454 4.307 ( -4.952 -2.660 -0.382) 5.634 4.411 ( -1.162 -6.179 1.044) 6.373 4.559 ( 0.175 -0.776 -0.640) 1.021 4.680 ( 4.747 2.140 -2.077) 5.606 4.895 ( 1.479 3.967 7.569) 8.673 4.906 ( -14.051 -6.688 -2.395) 15.745 5.084 ( -6.383 -0.453 0.916) 6.464 5.387 ( -3.883 3.400 9.861) 11.130 5.428 ( 11.579 -2.179 -1.909) 11.936 5.565 ( -0.184 1.303 -2.696) 3.000 5.842 ( -7.392 0.135 -5.818) 9.408 5.960 ( 4.650 -5.303 -4.324) 8.273 6.012 ( -1.809 -0.227 -2.558) 3.141 6.231 ( 1.670 0.391 6.669) 6.886 6.375 ( -3.698 9.581 -6.059) 11.924 6.573 ( -6.228 5.311 0.775) 8.221 6.826 ( -3.091 -1.084 3.225) 4.596 7.176 ( -7.182 -5.230 -1.653) 9.037 7.373 ( -0.927 -2.724 14.818) 15.095 7.631 ( 6.800 5.012 9.194) 12.486 8.296 ( -16.981 -13.813 4.948) 22.442 8.328 ( -2.396 1.162 -5.718) 6.307 8.424 ( -8.221 -0.748 -5.144) 9.727 8.756 ( -12.402 -3.169 -12.339) 17.779 9.041 ( 22.254 -0.933 -2.073) 22.370 9.305 ( 3.532 3.014 -17.926) 18.517 9.570 ( -11.235 0.613 2.567) 11.541 9.682 ( 0.083 8.072 3.989) 9.004 10.039 ( 4.309 3.325 -0.218) 5.447 10.690 ( -0.577 1.152 4.671) 4.845 10.913 ( 1.912 -0.336 14.982) 15.107 11.736 ( -7.314 -4.741 -2.134) 8.974 11.815 ( 4.393 -2.492 -1.893) 5.393 12.267 ( 11.737 2.080 -1.448) 12.007 12.862 ( 2.626 -1.654 0.114) 3.106 13.624 ( -0.660 1.046 2.479) 2.770 13.807 ( 2.947 -0.970 0.748) 3.192 14.129 ( 0.271 1.855 -0.009) 1.875 16.839 ( -3.158 3.368 0.536) 4.648 17.468 ( -5.947 0.476 -1.681) 6.198 17.662 ( -8.150 -0.055 -1.753) 8.336 18.410 ( 3.161 -2.362 -4.322) 5.852 18.983 ( 6.612 2.056 5.744) 8.997 19.414 ( 3.230 -8.512 3.037) 9.597 19.816 ( -2.669 2.426 -3.748) 5.202 20.085 ( 3.875 0.835 -1.358) 4.190 24.109 ( -15.130 -4.474 -1.864) 15.887 24.336 ( 6.434 6.030 0.243) 8.821 25.978 ( 6.460 -1.273 0.129) 6.586 ======================= Grid point 126 (30/58) ======================= q-point: (-0.40 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.938 ( -18.400 -8.883 18.011) 27.237 2.165 ( -22.084 4.427 1.712) 22.589 2.582 ( -10.830 11.534 -6.357) 17.051 2.774 ( 1.983 1.093 -10.525) 10.766 3.153 ( -6.040 7.298 2.408) 9.775 3.334 ( 3.870 -0.387 10.859) 11.535 3.507 ( -2.677 -3.410 0.050) 4.336 3.657 ( -13.557 1.494 2.764) 13.917 3.694 ( -1.112 -1.068 -1.743) 2.327 3.809 ( -4.296 -6.796 -1.140) 8.120 3.874 ( -14.395 -8.811 -3.154) 17.169 4.088 ( 0.795 0.882 -4.359) 4.517 4.140 ( -0.183 -3.749 0.254) 3.762 4.213 ( 0.168 0.585 -0.600) 0.855 4.317 ( 4.277 1.034 0.678) 4.452 4.352 ( 1.400 0.126 3.675) 3.935 4.480 ( -0.953 -1.273 -1.013) 1.885 4.568 ( -6.899 -0.911 -1.971) 7.233 4.866 ( 5.446 2.204 -3.515) 6.846 4.952 ( -8.790 3.524 -0.871) 9.510 5.098 ( 6.247 3.747 3.205) 7.959 5.301 ( -3.244 -2.035 8.432) 9.261 5.389 ( -2.292 -8.063 -7.901) 11.519 5.633 ( -9.965 0.382 -9.523) 13.789 5.767 ( 8.077 -1.505 0.520) 8.232 5.835 ( -11.237 -3.583 4.916) 12.778 6.019 ( 3.771 -1.498 0.611) 4.104 6.256 ( -2.809 2.376 2.397) 4.391 6.375 ( -6.117 7.239 2.841) 9.893 6.503 ( -4.578 0.452 -1.924) 4.986 6.753 ( -5.738 1.402 0.314) 5.915 6.971 ( -11.070 -2.494 -1.766) 11.484 7.237 ( -7.825 -3.595 12.280) 14.999 7.676 ( -18.484 -16.963 1.696) 25.145 7.938 ( 9.532 -1.526 0.281) 9.658 8.046 ( -16.678 -4.105 6.474) 18.356 8.360 ( -16.352 -5.160 -7.834) 18.851 8.568 ( -1.340 5.830 -6.583) 8.895 9.094 ( -19.223 -1.213 2.528) 19.427 9.343 ( 3.952 -4.216 -8.115) 9.963 9.551 ( 6.438 5.441 -5.620) 10.131 9.766 ( 5.855 2.308 -5.605) 8.428 10.266 ( 13.615 5.099 4.945) 15.357 10.618 ( -6.700 -0.877 2.619) 7.247 10.985 ( 4.237 1.075 14.500) 15.145 11.553 ( -7.739 -3.575 -2.893) 9.003 11.869 ( 4.114 -1.518 -1.717) 4.709 12.559 ( 16.011 4.462 -1.580) 16.696 12.919 ( 5.008 -0.652 -0.007) 5.050 13.662 ( 3.001 2.891 1.780) 4.532 13.867 ( 5.453 -1.032 2.357) 6.030 14.162 ( 1.292 1.553 0.528) 2.088 16.830 ( -2.354 4.396 -1.177) 5.123 17.298 ( -14.276 -2.545 2.361) 14.692 17.468 ( -10.367 -1.522 -3.224) 10.963 18.437 ( 3.256 -3.464 -2.676) 5.456 19.132 ( 5.522 4.688 3.557) 8.070 19.373 ( 1.977 -8.430 1.989) 8.885 19.848 ( 3.174 4.003 -2.294) 5.600 20.177 ( 5.161 0.640 -4.295) 6.745 23.732 ( -21.996 -5.735 -5.258) 23.332 24.471 ( 4.854 2.953 3.280) 6.560 26.150 ( 11.559 1.996 0.257) 11.733 ======================= Grid point 127 (31/58) ======================= q-point: (-0.30 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( -18.109 -6.538 24.200) 30.925 1.755 ( -27.947 1.584 3.966) 28.272 2.444 ( -13.982 3.631 -8.992) 17.016 2.692 ( -11.081 -7.243 -13.485) 18.897 3.035 ( -18.062 -4.737 1.520) 18.735 3.133 ( -30.002 -2.069 3.420) 30.267 3.261 ( -18.599 0.742 5.809) 19.499 3.365 ( -12.438 -5.504 4.888) 14.453 3.427 ( -1.198 -1.607 6.024) 6.349 3.753 ( 2.360 -0.867 1.911) 3.159 3.900 ( 8.870 0.440 -0.839) 8.920 4.024 ( -2.547 -2.807 -6.228) 7.291 4.177 ( 1.371 2.422 -3.585) 4.538 4.289 ( 2.152 4.797 -4.983) 7.244 4.441 ( 6.858 1.154 1.005) 7.026 4.467 ( 8.005 3.065 0.345) 8.578 4.504 ( 3.308 -0.542 -1.218) 3.566 4.553 ( 3.139 0.208 -1.834) 3.642 4.717 ( -15.590 -0.074 -2.991) 15.875 4.943 ( 2.845 -0.337 -2.999) 4.148 5.129 ( -0.650 -6.466 -1.264) 6.621 5.274 ( 0.101 -4.536 2.921) 5.396 5.376 ( 1.648 7.027 1.342) 7.341 5.494 ( -9.217 2.162 -3.547) 10.110 5.525 ( -12.286 -2.918 1.775) 12.752 5.839 ( 2.933 -5.252 -1.261) 6.146 6.107 ( 1.690 -0.342 4.957) 5.248 6.154 ( -6.802 -0.180 4.142) 7.966 6.270 ( -13.177 2.712 3.074) 13.800 6.436 ( -2.759 -0.836 0.194) 2.890 6.628 ( -10.865 3.872 -1.966) 11.700 6.777 ( -6.454 -1.458 -0.538) 6.639 7.064 ( -7.083 -8.401 3.083) 11.413 7.248 ( -14.078 -3.279 3.054) 14.773 7.624 ( -16.771 -7.353 2.775) 18.521 7.935 ( -21.512 -6.390 -13.185) 26.028 8.227 ( 11.657 3.823 7.322) 14.286 8.508 ( -19.945 -0.830 10.090) 22.368 8.757 ( -10.405 5.061 -6.688) 13.364 9.351 ( 4.683 -6.170 -0.345) 7.754 9.645 ( -0.061 2.895 -1.219) 3.142 9.955 ( 13.376 -2.839 -12.710) 18.668 10.465 ( -7.195 1.912 -4.633) 8.769 10.559 ( 10.434 4.462 5.413) 12.573 11.033 ( 0.925 -2.096 13.701) 13.891 11.428 ( -3.895 0.668 3.305) 5.152 11.926 ( 3.671 -0.465 -2.641) 4.546 12.863 ( 13.726 2.778 -1.629) 14.099 13.012 ( 5.798 0.009 -0.106) 5.799 13.784 ( 6.873 3.499 0.647) 7.740 13.996 ( 11.524 -1.252 4.919) 12.592 14.200 ( 1.833 0.466 1.321) 2.307 16.840 ( -4.194 3.537 -1.172) 5.610 16.900 ( -23.235 -4.240 -6.650) 24.537 17.330 ( -6.108 1.246 4.301) 7.574 18.445 ( 1.912 -4.311 0.254) 4.723 19.248 ( 1.844 5.431 0.973) 5.817 19.320 ( 1.278 -7.020 -0.052) 7.135 20.005 ( 9.121 4.133 -2.280) 10.270 20.253 ( 3.548 -1.155 -8.517) 9.299 23.245 ( -27.878 -4.559 -11.126) 30.361 24.590 ( 6.876 1.792 8.710) 11.241 26.379 ( 11.660 2.040 0.365) 11.843 ======================= Grid point 132 (32/58) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.811 ( 6.523 18.178 18.055) 26.438 2.232 ( 11.681 21.950 -0.090) 24.865 2.743 ( 6.712 3.782 -11.050) 13.471 2.788 ( 4.844 14.785 -6.136) 16.725 3.239 ( 3.150 4.588 4.453) 7.128 3.311 ( -3.911 -3.371 10.748) 11.924 3.468 ( 5.874 5.831 0.208) 8.279 3.600 ( 2.033 9.466 0.730) 9.710 3.696 ( 11.660 11.904 2.381) 16.832 3.737 ( 1.140 5.964 -2.121) 6.432 3.807 ( 2.471 5.911 -0.069) 6.407 4.046 ( 0.525 -0.195 -2.099) 2.173 4.135 ( -1.142 -4.061 -2.083) 4.704 4.269 ( -1.527 -4.026 -2.050) 4.769 4.332 ( -4.243 -5.843 1.482) 7.371 4.350 ( -1.493 -2.101 2.486) 3.581 4.469 ( 1.009 -0.120 -1.293) 1.644 4.571 ( 4.125 4.340 -1.877) 6.275 4.903 ( 0.121 -2.135 -4.271) 4.777 5.011 ( -4.264 1.879 -4.994) 6.830 5.093 ( 11.683 10.885 -2.310) 16.134 5.202 ( -5.283 0.565 5.221) 7.449 5.401 ( 3.683 -6.240 -3.152) 7.902 5.646 ( -0.630 6.201 -0.100) 6.234 5.715 ( 6.186 10.720 0.970) 12.415 5.799 ( 2.093 1.541 0.303) 2.616 5.998 ( -5.012 -6.324 2.577) 8.471 6.261 ( 0.151 5.774 2.240) 6.195 6.410 ( 3.829 -5.225 6.995) 9.534 6.561 ( 0.711 11.772 -0.456) 11.802 6.854 ( 9.084 5.380 -4.993) 11.679 6.932 ( 2.253 14.397 -1.148) 14.617 7.180 ( 10.505 7.709 9.149) 15.921 7.447 ( 4.258 12.720 2.639) 13.671 7.863 ( 0.834 6.349 1.099) 6.498 8.084 ( 4.755 -0.490 8.639) 9.873 8.246 ( 4.601 18.607 -11.169) 22.185 8.699 ( 7.823 0.371 -2.376) 8.184 9.126 ( 11.034 11.839 -0.775) 16.203 9.224 ( -7.212 1.786 -5.451) 9.215 9.627 ( -3.882 -9.748 -8.471) 13.485 9.741 ( -2.685 4.989 -3.194) 6.504 10.344 ( -4.972 -13.722 6.644) 16.037 10.615 ( 2.561 3.611 -1.121) 4.567 10.980 ( -2.573 -1.510 14.508) 14.811 11.528 ( 4.202 4.764 -1.962) 6.649 11.847 ( -2.577 -4.133 -1.838) 5.206 12.597 ( -9.584 -14.464 -1.971) 17.463 12.909 ( -2.645 -4.947 -0.010) 5.609 13.727 ( 1.006 -4.686 1.422) 4.999 13.822 ( -5.712 -3.412 2.885) 7.252 14.172 ( -1.185 -0.544 1.086) 1.696 16.908 ( 2.439 0.180 -2.563) 3.542 17.275 ( 9.696 16.086 1.421) 18.836 17.490 ( 8.090 6.722 0.219) 10.521 18.362 ( -3.971 -0.893 -3.891) 5.631 19.169 ( -10.716 -1.744 2.290) 11.095 19.268 ( 3.966 -5.622 2.531) 7.331 19.918 ( 0.073 -4.626 -0.228) 4.632 20.163 ( -4.072 -3.269 -6.267) 8.157 23.675 ( 11.875 20.308 -5.918) 24.258 24.505 ( -2.004 -3.792 3.977) 5.849 26.170 ( -6.453 -11.412 0.254) 13.113 ======================= Grid point 133 (33/58) ======================= q-point: ( 0.30 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.106 ( 7.558 15.144 11.968) 20.729 2.563 ( 2.069 18.596 -2.247) 18.845 2.815 ( 4.911 -2.740 -6.019) 8.237 3.044 ( -4.697 22.828 -1.123) 23.333 3.118 ( -7.763 -3.746 11.809) 14.620 3.256 ( -2.858 1.056 3.234) 4.443 3.588 ( -1.504 1.465 -1.934) 2.855 3.673 ( 1.547 -0.323 -1.952) 2.511 3.779 ( 12.563 4.097 0.677) 13.232 3.873 ( 0.984 -0.138 -4.291) 4.404 4.000 ( -2.168 -1.952 0.352) 2.939 4.006 ( 4.214 -3.714 0.690) 5.659 4.080 ( -0.749 -3.580 -4.251) 5.608 4.239 ( -0.996 -1.442 -0.239) 1.769 4.297 ( 1.674 4.703 1.366) 5.176 4.354 ( 2.438 4.929 0.592) 5.530 4.506 ( 0.962 1.218 -0.006) 1.552 4.750 ( 7.136 4.721 -3.963) 9.430 4.880 ( -9.921 5.148 -4.670) 12.113 4.936 ( 3.986 0.502 1.482) 4.282 5.131 ( -2.142 2.901 9.596) 10.251 5.288 ( 4.614 -10.231 0.886) 11.258 5.539 ( 11.966 8.473 -6.007) 15.845 5.652 ( -3.697 -2.512 -3.670) 5.783 5.796 ( -2.277 -0.661 -6.399) 6.824 5.839 ( -5.758 9.270 6.278) 12.590 5.957 ( 7.380 -0.251 -1.256) 7.491 6.242 ( -3.167 -1.236 4.352) 5.522 6.443 ( 3.626 -6.254 6.432) 9.676 6.639 ( 1.123 9.643 -0.477) 9.719 6.997 ( 4.131 3.603 -1.393) 5.655 7.045 ( -8.150 16.498 -0.999) 18.428 7.454 ( 2.153 3.452 14.236) 14.806 7.689 ( -0.329 -1.284 1.724) 2.175 7.819 ( 23.147 3.066 2.422) 23.474 8.356 ( 3.312 13.282 -6.216) 15.033 8.492 ( 8.231 14.427 1.915) 16.720 8.831 ( 6.447 -3.971 -7.268) 10.495 8.994 ( -12.800 -15.012 -5.643) 20.520 9.222 ( -1.414 4.993 -15.277) 16.134 9.529 ( -1.367 -2.469 -4.272) 5.120 9.913 ( 2.378 13.876 5.171) 14.998 10.140 ( -3.639 -4.532 3.288) 6.677 10.645 ( -0.880 1.178 4.356) 4.597 10.923 ( -1.336 -3.363 13.289) 13.773 11.658 ( 4.711 3.827 -4.741) 7.701 11.775 ( 0.855 -4.775 0.908) 4.935 12.277 ( -9.893 -13.095 -2.319) 16.575 12.834 ( -0.889 -3.672 0.167) 3.781 13.702 ( -1.754 -1.619 3.810) 4.496 13.737 ( -0.185 -1.690 -0.157) 1.708 14.152 ( -1.080 0.697 1.136) 1.715 16.931 ( -0.798 1.972 -2.477) 3.265 17.511 ( 4.579 7.293 -1.684) 8.774 17.710 ( 5.428 7.682 -0.649) 9.428 18.324 ( 1.072 0.170 -4.084) 4.226 18.951 ( -8.095 -6.200 5.366) 11.522 19.273 ( 3.678 -6.446 3.074) 8.033 19.906 ( 0.227 0.296 -0.842) 0.921 20.062 ( -3.244 -3.019 -3.463) 5.624 24.044 ( 9.971 14.560 -2.674) 17.848 24.431 ( -3.774 -1.896 1.117) 4.369 25.956 ( -4.716 -9.890 0.008) 10.957 ======================= Grid point 134 (34/58) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.330 ( 1.890 7.136 9.268) 11.848 2.630 ( -8.711 7.155 0.018) 11.273 2.782 ( -5.419 0.068 -1.647) 5.664 3.040 ( 2.835 5.122 8.118) 10.009 3.159 ( -12.368 21.365 1.315) 24.721 3.234 ( 1.020 0.332 2.421) 2.648 3.589 ( -2.644 4.693 -1.592) 5.616 3.650 ( -1.590 -0.627 -3.566) 3.954 3.875 ( 2.157 -3.453 -3.212) 5.186 3.920 ( 0.726 -4.214 -1.676) 4.593 3.949 ( -3.079 -1.712 -2.506) 4.323 3.980 ( 3.392 -1.841 -0.745) 3.930 4.146 ( 4.589 -1.405 3.522) 5.953 4.200 ( 4.010 -6.078 -1.009) 7.351 4.348 ( -3.521 0.047 -2.183) 4.143 4.412 ( 3.728 3.291 -1.375) 5.159 4.537 ( -0.336 2.638 -0.498) 2.705 4.721 ( -8.346 0.231 0.427) 8.360 4.883 ( 5.202 1.697 -1.559) 5.690 5.031 ( -2.599 8.700 -0.372) 9.087 5.123 ( -1.057 -9.665 8.348) 12.815 5.299 ( -0.010 2.080 0.032) 2.080 5.463 ( -3.181 1.657 -5.275) 6.379 5.723 ( -5.986 2.158 3.905) 7.466 5.802 ( 3.109 -2.520 -4.679) 6.157 5.910 ( 4.490 5.031 -4.556) 8.138 5.985 ( 1.470 -1.563 -2.292) 3.139 6.199 ( -0.459 -2.496 6.339) 6.829 6.404 ( -1.360 -2.295 1.490) 3.056 6.788 ( 3.408 5.550 0.831) 6.566 6.968 ( -11.673 5.855 3.481) 13.515 7.146 ( 7.544 4.880 -1.545) 9.117 7.351 ( -7.800 0.812 9.624) 12.415 7.684 ( -2.809 4.134 12.118) 13.108 8.339 ( 8.953 -1.143 -8.812) 12.614 8.412 ( -1.792 -6.259 0.318) 6.518 8.513 ( -2.478 -1.065 -6.132) 6.699 8.704 ( 0.097 1.540 0.674) 1.684 8.893 ( -2.180 -0.016 -5.347) 5.774 9.309 ( 1.667 6.144 -25.533) 26.315 9.479 ( 5.452 -8.738 2.323) 10.558 9.900 ( -4.427 2.949 3.748) 6.507 10.160 ( -9.721 13.119 5.038) 17.088 10.684 ( 3.535 2.679 5.181) 6.820 10.865 ( 0.704 -5.480 13.629) 14.706 11.705 ( 3.436 -3.900 -1.231) 5.342 11.797 ( -2.391 -0.545 -1.931) 3.121 12.093 ( 4.972 -5.718 -2.281) 7.913 12.807 ( 1.172 -2.170 0.241) 2.478 13.658 ( -1.922 0.791 2.642) 3.362 13.746 ( 2.294 -1.776 0.597) 2.961 14.149 ( -0.448 1.276 1.342) 1.906 16.927 ( -2.372 3.131 -2.719) 4.777 17.580 ( -3.854 4.309 -4.950) 7.611 17.776 ( -2.105 2.019 -2.662) 3.949 18.367 ( -0.426 1.635 -1.186) 2.064 18.853 ( 6.172 -5.629 7.311) 11.100 19.267 ( 3.111 -6.637 3.035) 7.933 19.895 ( -3.097 1.923 -2.684) 4.527 20.028 ( 2.270 -1.259 -1.000) 2.782 24.280 ( -0.547 3.571 -0.668) 3.674 24.322 ( -3.264 3.006 -0.678) 4.489 25.856 ( 3.038 -5.363 -0.187) 6.167 ======================= Grid point 136 (35/58) ======================= q-point: (-0.50 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.173 ( -16.208 -5.197 14.377) 22.280 2.565 ( -15.122 7.675 -1.914) 17.066 2.715 ( 0.050 2.858 -6.521) 7.119 3.058 ( -18.756 15.943 -1.501) 24.662 3.197 ( 9.305 -1.995 11.815) 15.171 3.266 ( 0.167 1.879 3.542) 4.012 3.562 ( -5.347 3.830 -2.207) 6.938 3.630 ( 0.445 -1.821 -3.089) 3.614 3.789 ( -4.069 -6.216 -0.288) 7.435 3.914 ( 1.033 -1.683 -3.166) 3.732 3.927 ( -2.673 -0.566 -1.225) 2.994 4.027 ( 4.279 -1.891 1.160) 4.820 4.101 ( 0.245 -3.651 -4.611) 5.887 4.262 ( 1.308 -1.341 1.775) 2.580 4.292 ( -0.996 0.773 0.353) 1.309 4.357 ( -9.037 1.098 0.982) 9.156 4.515 ( -3.211 -1.603 0.339) 3.604 4.715 ( -2.805 0.242 -4.774) 5.542 4.854 ( -6.570 3.068 -1.332) 7.372 5.025 ( 4.570 2.981 3.627) 6.553 5.098 ( -2.600 5.132 -1.367) 5.913 5.227 ( 2.904 -9.240 3.275) 10.225 5.507 ( -13.644 0.159 -1.025) 13.684 5.628 ( 6.111 3.925 -2.577) 7.707 5.826 ( -4.863 0.320 -1.394) 5.069 5.868 ( 2.779 -2.328 -9.554) 10.219 6.013 ( -7.582 -3.519 6.459) 10.564 6.245 ( 9.305 2.426 7.549) 12.225 6.355 ( -2.617 -2.030 0.898) 3.431 6.743 ( -6.123 -5.035 1.796) 8.128 6.904 ( -6.448 11.052 -1.051) 12.839 7.173 ( -12.845 8.727 -5.701) 16.543 7.329 ( -2.729 -0.819 15.486) 15.746 7.703 ( 4.692 2.207 9.413) 10.747 7.842 ( -14.963 -21.868 -3.938) 26.789 8.376 ( -19.975 1.690 2.098) 20.155 8.518 ( -6.403 1.825 -2.247) 7.027 8.706 ( -5.481 1.591 -12.602) 13.834 9.035 ( 20.246 -0.601 -3.728) 20.595 9.300 ( -2.062 -3.389 -14.139) 14.685 9.538 ( 1.774 -0.840 -4.861) 5.242 9.877 ( -9.958 7.415 5.723) 13.672 10.114 ( 4.076 3.240 2.540) 5.793 10.692 ( -3.017 -1.731 5.839) 6.797 10.909 ( 5.612 0.306 12.960) 14.126 11.657 ( -7.627 -2.260 -4.293) 9.039 11.760 ( 5.591 -1.798 -0.173) 5.875 12.296 ( 16.560 0.397 -1.714) 16.653 12.832 ( 3.528 -0.929 0.128) 3.651 13.661 ( 0.522 2.519 1.913) 3.206 13.774 ( 3.263 -2.227 1.667) 4.288 14.159 ( 0.346 0.708 1.333) 1.549 16.916 ( -2.441 3.096 -3.119) 5.027 17.488 ( -8.875 1.416 -2.239) 9.262 17.680 ( -11.475 1.628 -0.412) 11.597 18.348 ( 1.338 -2.942 -4.012) 5.152 19.013 ( 12.296 -0.160 6.807) 14.055 19.248 ( 1.882 -5.406 2.468) 6.234 19.872 ( -1.378 2.743 -1.882) 3.601 20.087 ( 4.893 -0.732 -2.711) 5.642 24.047 ( -17.728 -1.636 -2.635) 17.997 24.428 ( 3.540 2.681 1.058) 4.565 25.955 ( 10.855 -0.750 -0.018) 10.881 ======================= Grid point 144 (36/58) ======================= q-point: ( 0.30 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.373 ( 3.343 9.307 11.248) 14.977 2.739 ( 5.059 -2.564 -0.582) 5.702 2.788 ( -1.983 2.369 -2.054) 3.710 3.068 ( -0.241 2.633 9.108) 9.484 3.199 ( -2.532 -4.196 3.842) 6.227 3.536 ( 9.446 17.953 -0.824) 20.303 3.635 ( 0.425 2.866 -3.004) 4.174 3.708 ( 4.436 2.843 -1.586) 5.502 3.814 ( -2.150 -4.534 -1.474) 5.230 3.836 ( -2.201 -3.358 -3.128) 5.090 3.848 ( 3.002 1.400 0.072) 3.313 3.996 ( -3.430 -5.258 -1.684) 6.500 4.040 ( -1.602 2.809 -1.839) 3.720 4.146 ( -3.953 -7.778 2.408) 9.051 4.354 ( 3.124 4.216 -3.282) 6.189 4.465 ( -3.000 -1.503 -3.005) 4.505 4.525 ( 0.033 -0.651 0.154) 0.670 4.780 ( 6.756 5.034 1.223) 8.513 4.923 ( -4.706 1.278 0.688) 4.924 4.985 ( -0.224 -9.336 8.847) 12.864 5.169 ( 0.637 14.666 -5.403) 15.642 5.318 ( 10.664 1.991 -0.332) 10.854 5.550 ( -3.752 -1.753 -3.535) 5.445 5.645 ( -2.985 3.447 -2.636) 5.267 5.729 ( 1.031 -8.223 -7.030) 10.867 5.937 ( -0.155 -1.005 -6.686) 6.763 6.085 ( -2.994 9.826 6.435) 12.121 6.152 ( 4.145 -3.971 6.988) 9.043 6.382 ( 0.333 -1.328 6.558) 6.699 6.790 ( 1.448 7.099 0.476) 7.261 6.961 ( -0.913 -5.142 3.178) 6.113 7.176 ( -4.481 -5.279 9.595) 11.833 7.659 ( 10.530 13.942 -3.572) 17.833 7.733 ( 1.347 3.821 10.967) 11.691 7.949 ( 8.086 13.978 -3.290) 16.480 8.452 ( -15.487 -24.921 -4.805) 29.732 8.592 ( 2.215 6.763 -5.586) 9.047 8.706 ( 2.730 -0.083 -2.253) 3.540 8.954 ( 7.604 12.256 -1.378) 14.489 9.298 ( -3.603 -1.738 -7.808) 8.773 9.394 ( -3.796 -7.782 -17.160) 19.221 9.932 ( -0.431 -1.794 1.991) 2.715 10.367 ( 10.586 14.757 9.286) 20.398 10.686 ( -3.990 3.000 7.616) 9.106 10.786 ( -2.212 -10.062 9.773) 14.201 11.653 ( -1.770 -2.672 0.425) 3.233 11.800 ( 4.745 6.654 -2.889) 8.668 12.026 ( -7.065 -11.043 -2.604) 13.366 12.785 ( -0.667 -1.201 0.316) 1.410 13.683 ( 1.149 -0.038 1.972) 2.283 13.713 ( -1.672 -0.978 1.238) 2.299 14.162 ( 0.044 0.220 2.112) 2.124 16.965 ( 0.734 1.053 -4.528) 4.707 17.648 ( 4.367 6.468 -6.457) 10.129 17.781 ( -0.860 -1.482 -5.582) 5.839 18.418 ( 5.617 9.261 3.322) 11.329 18.742 ( -8.624 -12.797 7.908) 17.340 19.203 ( -0.404 -1.118 2.540) 2.804 19.930 ( 2.099 1.969 -1.359) 3.182 20.002 ( -2.436 -2.779 -1.596) 4.026 24.283 ( 4.716 8.452 -1.031) 9.733 24.391 ( -1.328 -2.586 -0.146) 2.910 25.797 ( -2.780 -4.843 -0.401) 5.599 ======================= Grid point 218 (37/58) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( 0.000 0.000 18.379) 18.379 0.928 ( 0.000 0.000 18.379) 18.379 1.657 ( -0.000 0.000 -17.636) 17.636 1.657 ( 0.000 0.000 -17.636) 17.636 1.914 ( 0.000 0.000 9.181) 9.181 2.319 ( 0.000 0.000 54.739) 54.739 3.210 ( 0.000 -0.000 5.607) 5.607 3.210 ( 0.000 0.000 5.607) 5.607 3.267 ( 0.000 0.000 -34.883) 34.883 3.348 ( 0.000 0.000 -9.695) 9.695 3.708 ( 0.000 0.000 -4.765) 4.765 3.803 ( 0.000 0.000 -5.034) 5.034 4.259 ( 0.000 0.000 -1.085) 1.085 4.337 ( 0.000 -0.000 -3.206) 3.206 4.337 ( 0.000 0.000 -3.206) 3.206 4.712 ( 0.000 0.000 -0.459) 0.459 4.712 ( 0.000 0.000 -0.459) 0.459 4.741 ( 0.000 -0.000 0.505) 0.505 4.741 ( 0.000 -0.000 0.505) 0.505 4.814 ( 0.000 0.000 4.632) 4.632 5.193 ( 0.000 -0.000 2.193) 2.193 5.193 ( 0.000 0.000 2.193) 2.193 5.293 ( 0.000 0.000 0.588) 0.588 5.413 ( 0.000 0.000 -1.371) 1.371 5.617 ( 0.000 0.000 -2.216) 2.216 5.648 ( 0.000 0.000 9.527) 9.527 5.648 ( -0.000 0.000 9.527) 9.527 5.936 ( 0.000 -0.000 -12.948) 12.948 5.936 ( 0.000 0.000 -12.948) 12.948 6.380 ( 0.000 0.000 8.906) 8.906 6.559 ( 0.000 -0.000 -0.170) 0.170 6.559 ( 0.000 0.000 -0.170) 0.170 6.676 ( 0.000 0.000 -0.724) 0.724 6.676 ( 0.000 0.000 -0.724) 0.724 7.263 ( 0.000 -0.000 4.887) 4.887 7.263 ( 0.000 0.000 4.887) 4.887 7.321 ( 0.000 0.000 -2.488) 2.488 8.744 ( 0.000 0.000 6.618) 6.618 8.744 ( 0.000 0.000 6.618) 6.618 9.593 ( -0.000 0.000 -3.694) 3.694 9.593 ( 0.000 -0.000 -3.694) 3.694 10.082 ( 0.000 -0.000 -6.797) 6.797 10.082 ( 0.000 0.000 -6.797) 6.797 11.071 ( 0.000 0.000 3.426) 3.426 11.071 ( 0.000 0.000 3.426) 3.426 12.064 ( 0.000 0.000 -0.106) 0.106 12.098 ( 0.000 0.000 0.026) 0.026 13.183 ( 0.000 0.000 -0.109) 0.109 13.183 ( 0.000 0.000 -0.109) 0.109 14.272 ( 0.000 -0.000 0.762) 0.762 14.272 ( 0.000 0.000 0.762) 0.762 14.485 ( 0.000 0.000 0.162) 0.162 16.481 ( 0.000 0.000 -0.031) 0.031 16.790 ( 0.000 0.000 -2.953) 2.953 16.790 ( 0.000 0.000 -2.953) 2.953 18.508 ( 0.000 0.000 3.210) 3.210 18.508 ( 0.000 -0.000 3.210) 3.210 19.278 ( 0.000 0.000 -1.089) 1.089 19.278 ( 0.000 0.000 -1.089) 1.089 20.621 ( 0.000 0.000 -0.386) 0.386 21.744 ( 0.000 0.000 0.398) 0.398 25.452 ( 0.000 0.000 -0.478) 0.478 26.747 ( 0.000 0.000 0.351) 0.351 ======================= Grid point 219 (38/58) ======================= q-point: ( 0.10 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( 14.251 8.228 12.970) 20.953 1.329 ( 27.314 15.770 12.506) 33.928 1.727 ( 7.540 4.353 -12.895) 15.559 1.927 ( 15.911 9.186 -12.774) 22.378 2.221 ( 22.977 13.266 6.961) 27.430 2.373 ( 8.114 4.685 44.114) 45.098 3.080 ( -2.701 -1.560 -15.322) 15.636 3.237 ( 0.681 0.393 2.658) 2.772 3.425 ( 9.005 5.199 -7.365) 12.742 3.537 ( 15.791 9.117 -8.828) 20.259 3.688 ( -1.002 -0.579 -2.897) 3.120 3.786 ( -1.426 -0.823 -5.398) 5.644 4.201 ( -4.597 -2.654 1.192) 5.440 4.312 ( -0.678 -0.392 0.127) 0.794 4.377 ( 1.526 0.881 -6.460) 6.696 4.642 ( -4.452 -2.570 0.479) 5.163 4.653 ( -3.767 -2.175 -0.697) 4.405 4.727 ( -2.742 -1.583 0.607) 3.224 4.748 ( -1.295 -0.748 -0.402) 1.548 4.953 ( 10.165 5.868 3.896) 12.367 5.087 ( -5.349 -3.088 6.035) 8.636 5.165 ( -4.158 -2.401 -1.964) 5.187 5.275 ( -1.654 -0.955 -0.375) 1.947 5.445 ( 5.068 2.926 -2.650) 6.424 5.617 ( 0.219 0.126 -0.263) 0.365 5.724 ( 5.206 3.006 4.628) 7.586 5.732 ( 0.428 0.247 0.712) 0.866 5.896 ( 6.400 3.695 4.521) 8.663 6.136 ( 10.473 6.047 -16.480) 20.441 6.274 ( -1.215 -0.701 6.002) 6.164 6.589 ( 4.767 2.752 4.359) 7.022 6.639 ( 0.152 0.088 -1.359) 1.370 6.705 ( 2.267 1.309 -0.840) 2.750 6.911 ( 13.907 8.029 -4.035) 16.558 7.285 ( 3.748 2.164 6.696) 7.973 7.333 ( 3.058 1.766 0.891) 3.642 7.571 ( 23.395 13.507 -1.021) 27.033 8.714 ( -3.347 -1.932 5.070) 6.375 8.751 ( 1.410 0.814 7.383) 7.560 9.577 ( -0.786 -0.454 -2.495) 2.655 9.672 ( -1.819 -1.050 2.413) 3.199 9.968 ( -1.675 -0.967 -12.817) 12.962 10.018 ( -5.031 -2.905 -5.673) 8.119 11.026 ( -4.326 -2.497 2.325) 5.509 11.066 ( 0.499 0.288 4.787) 4.822 11.910 ( -9.605 -5.546 8.150) 13.764 11.999 ( -5.517 -3.185 -2.789) 6.954 13.142 ( -3.870 -2.235 -0.202) 4.474 13.158 ( -2.155 -1.244 -0.144) 2.493 14.055 ( -7.588 -4.381 -0.396) 8.771 14.252 ( -1.482 -0.856 1.129) 2.050 15.061 ( -8.759 -5.057 21.899) 24.122 15.433 ( 0.984 0.568 -20.885) 20.916 16.818 ( 1.426 0.823 -4.456) 4.751 17.324 ( 10.467 6.043 1.803) 12.220 18.464 ( -2.415 -1.394 5.039) 5.759 19.145 ( 19.628 11.332 -8.676) 24.268 19.320 ( 17.536 10.124 -2.781) 20.439 19.321 ( 2.899 1.674 -1.796) 3.799 20.509 ( -9.090 -5.248 -0.306) 10.501 22.007 ( 22.245 12.843 -2.591) 25.817 25.244 ( -14.962 -8.638 3.197) 17.570 26.689 ( -4.858 -2.805 0.334) 5.620 ======================= Grid point 220 (39/58) ======================= q-point: ( 0.20 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( 16.116 9.304 7.169) 19.942 1.844 ( 13.157 7.596 23.983) 28.390 1.965 ( 11.892 6.866 -8.282) 16.036 2.217 ( 12.469 7.199 -10.964) 18.097 2.811 ( 24.873 14.361 4.415) 29.059 2.819 ( 26.901 15.531 14.297) 34.195 3.197 ( 12.718 7.343 -10.066) 17.805 3.244 ( 0.333 0.193 0.897) 0.977 3.600 ( 2.106 1.216 7.736) 8.109 3.736 ( -1.531 -0.884 -3.370) 3.806 3.757 ( 9.410 5.433 -10.203) 14.905 3.954 ( 15.024 8.674 -8.061) 19.130 4.066 ( -6.238 -3.602 2.417) 7.598 4.339 ( 4.858 2.805 3.391) 6.555 4.385 ( -1.320 -0.762 -9.291) 9.415 4.525 ( -5.145 -2.971 1.436) 6.112 4.560 ( -4.121 -2.379 -0.115) 4.759 4.585 ( -8.989 -5.190 0.210) 10.382 4.678 ( -2.671 -1.542 -0.517) 3.128 4.949 ( -2.274 -1.313 1.563) 3.056 5.026 ( -6.828 -3.942 -2.851) 8.384 5.232 ( -1.803 -1.041 -0.829) 2.240 5.301 ( 14.531 8.389 7.425) 18.348 5.596 ( -1.893 -1.093 -6.460) 6.820 5.611 ( 8.177 4.721 -1.971) 9.645 5.709 ( -1.563 -0.903 8.921) 9.102 5.857 ( 6.419 3.706 -1.267) 7.520 6.114 ( 8.905 5.141 5.938) 11.874 6.306 ( 1.230 0.710 4.485) 4.705 6.387 ( 10.314 5.955 -13.720) 18.168 6.647 ( 1.987 1.147 -0.479) 2.344 6.709 ( 3.212 1.854 0.164) 3.712 6.848 ( 12.652 7.305 6.684) 16.066 7.214 ( 13.783 7.958 -2.060) 16.048 7.434 ( 6.022 3.477 -2.990) 7.569 7.470 ( 12.871 7.431 4.882) 15.644 8.231 ( 29.770 17.188 -0.656) 34.382 8.592 ( -7.124 -4.113 3.302) 8.864 8.807 ( 3.344 1.930 6.288) 7.379 9.350 ( -18.202 -10.509 -1.740) 21.090 9.555 ( -1.265 -0.731 -0.552) 1.562 9.852 ( -9.227 -5.327 -4.816) 11.693 10.206 ( 14.917 8.612 -8.065) 19.019 10.871 ( -9.102 -5.255 1.184) 10.576 11.108 ( 3.006 1.735 6.757) 7.597 11.736 ( -7.260 -4.192 9.259) 12.490 11.872 ( -3.413 -1.970 -5.630) 6.872 12.981 ( -10.302 -5.948 -0.540) 11.908 13.088 ( -3.692 -2.132 -0.148) 4.266 13.904 ( -5.664 -3.270 -1.189) 6.648 14.206 ( -2.358 -1.362 1.164) 2.962 14.321 ( -24.685 -14.252 8.246) 29.672 16.283 ( 38.614 22.294 -5.843) 44.969 16.853 ( 1.473 0.850 -4.778) 5.071 17.454 ( 3.082 1.779 0.734) 3.634 18.404 ( -2.610 -1.507 5.079) 5.906 19.161 ( -3.136 -1.811 0.398) 3.643 19.402 ( 3.832 2.212 -1.544) 4.687 19.847 ( 13.622 7.865 -8.583) 17.919 20.248 ( -12.198 -7.042 -0.085) 14.085 22.657 ( 30.427 17.567 -5.903) 35.627 24.895 ( -13.578 -7.839 4.456) 16.299 26.531 ( -8.503 -4.909 0.221) 9.821 ======================= Grid point 221 (40/58) ======================= q-point: ( 0.30 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.838 ( 12.916 7.457 4.342) 15.533 2.040 ( 7.034 4.061 24.660) 25.963 2.237 ( 11.123 6.422 -5.983) 14.169 2.508 ( 11.657 6.730 -13.862) 19.322 3.150 ( 1.238 0.715 0.509) 1.517 3.380 ( 13.368 7.718 2.008) 15.566 3.401 ( 15.528 8.965 0.136) 17.931 3.544 ( 10.528 6.079 2.202) 12.355 3.623 ( 5.476 3.162 2.921) 6.965 3.693 ( 3.036 1.753 -3.683) 5.085 3.841 ( -5.827 -3.364 4.726) 8.223 4.067 ( -1.857 -1.072 -2.361) 3.189 4.175 ( 16.009 9.243 -0.194) 18.486 4.274 ( -7.705 -4.448 -9.671) 13.141 4.385 ( -3.875 -2.237 1.334) 4.669 4.409 ( -4.149 -2.395 -0.492) 4.816 4.446 ( -0.373 -0.215 -0.733) 0.850 4.508 ( -0.563 -0.325 1.266) 1.423 4.842 ( 10.332 5.965 -3.842) 12.533 4.870 ( -6.576 -3.797 0.254) 7.597 4.997 ( 12.245 7.070 0.778) 14.161 5.190 ( -2.134 -1.232 -1.186) 2.734 5.544 ( -2.565 -1.481 -10.215) 10.635 5.578 ( 8.643 4.990 9.447) 13.742 5.659 ( -2.359 -1.362 8.552) 8.976 5.794 ( 7.458 4.306 -0.900) 8.658 6.004 ( 5.278 3.047 -3.175) 6.872 6.164 ( -6.678 -3.855 2.235) 8.028 6.314 ( 1.588 0.917 4.125) 4.514 6.561 ( 3.409 1.968 -11.483) 12.139 6.762 ( 6.674 3.853 1.289) 7.813 6.801 ( 6.821 3.938 1.688) 8.055 7.255 ( 21.117 12.192 6.703) 25.289 7.537 ( 12.258 7.077 14.353) 20.158 7.637 ( 12.151 7.015 -13.217) 19.275 7.865 ( 19.470 11.241 1.802) 22.555 8.405 ( -7.738 -4.467 0.941) 8.984 8.773 ( 10.095 5.828 6.006) 13.113 8.928 ( -1.642 -0.948 -10.724) 10.890 9.020 ( 5.159 2.978 -1.216) 6.080 9.483 ( -7.954 -4.592 1.084) 9.248 9.632 ( -6.551 -3.782 -3.560) 8.360 10.519 ( 10.941 6.317 -1.195) 12.690 10.608 ( -13.438 -7.758 0.038) 15.517 11.192 ( 3.641 2.102 11.223) 11.985 11.571 ( -5.132 -2.963 -2.566) 6.457 11.854 ( 0.681 0.393 -1.195) 1.430 12.685 ( -14.425 -8.328 -0.463) 16.663 12.997 ( -3.984 -2.300 -0.108) 4.601 13.794 ( -3.940 -2.275 -2.192) 5.050 13.952 ( -9.251 -5.341 5.948) 12.226 14.149 ( -2.449 -1.414 0.802) 2.939 16.881 ( 0.887 0.512 -3.501) 3.647 17.037 ( 25.963 14.990 -0.653) 29.987 17.502 ( 1.365 0.788 -3.322) 3.677 18.350 ( -1.886 -1.089 3.342) 3.989 19.077 ( -3.747 -2.163 3.298) 5.440 19.487 ( 3.338 1.927 -0.712) 3.920 19.948 ( -6.243 -3.604 -6.114) 9.453 20.048 ( -0.886 -0.512 0.850) 1.330 23.313 ( 25.563 14.759 -4.192) 29.813 24.634 ( -9.303 -5.371 2.499) 11.028 26.311 ( -10.074 -5.816 0.114) 11.633 ======================= Grid point 222 (41/58) ======================= q-point: ( 0.40 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.076 ( 7.527 4.345 1.603) 8.837 2.210 ( 7.440 4.295 15.134) 17.403 2.456 ( 7.039 4.064 -3.812) 8.977 2.752 ( 9.076 5.240 -8.355) 13.403 3.118 ( -2.144 -1.238 1.056) 2.691 3.366 ( -8.916 -5.148 9.000) 13.675 3.554 ( -1.864 -1.076 -3.949) 4.498 3.608 ( 5.460 3.152 -0.143) 6.306 3.713 ( -2.660 -1.536 1.161) 3.284 3.886 ( 2.919 1.685 -5.302) 6.283 3.934 ( 12.172 7.027 2.411) 14.260 3.990 ( -3.529 -2.037 -1.130) 4.228 4.152 ( -2.306 -1.331 -6.297) 6.837 4.322 ( -0.913 -0.527 1.415) 1.765 4.330 ( -0.734 -0.424 -0.854) 1.203 4.500 ( -0.244 -0.141 1.019) 1.057 4.511 ( 13.235 7.641 0.420) 15.289 4.548 ( -0.484 -0.280 4.063) 4.101 4.825 ( 8.896 5.136 1.844) 10.437 4.923 ( 1.507 0.870 -2.451) 3.005 5.117 ( -3.917 -2.261 2.501) 5.168 5.468 ( -4.150 -2.396 -10.266) 11.329 5.469 ( 20.887 12.059 -1.290) 24.153 5.605 ( -4.016 -2.319 -3.738) 5.957 5.702 ( 2.513 1.451 13.481) 13.790 5.946 ( 5.247 3.030 -3.883) 7.196 5.949 ( -8.306 -4.795 4.173) 10.459 6.057 ( -1.319 -0.762 -1.822) 2.375 6.323 ( -0.785 -0.453 3.772) 3.880 6.556 ( -2.416 -1.395 -9.016) 9.438 6.892 ( 3.851 2.223 1.431) 4.671 7.033 ( 11.620 6.709 1.485) 13.499 7.701 ( 11.650 6.726 8.266) 15.789 7.782 ( 8.784 5.072 19.705) 22.163 7.897 ( 8.103 4.678 -9.303) 13.194 8.127 ( 3.771 2.177 -0.560) 4.390 8.476 ( 15.820 9.134 -4.313) 18.770 8.717 ( -5.802 -3.350 -17.410) 18.654 8.877 ( 1.553 0.897 1.183) 2.148 9.156 ( -17.346 -10.015 0.684) 20.041 9.404 ( 13.971 8.066 -0.665) 16.146 9.604 ( 2.225 1.285 0.654) 2.652 10.267 ( -15.281 -8.823 -1.192) 17.686 10.683 ( 3.471 2.004 2.958) 4.981 11.231 ( -0.340 -0.196 13.782) 13.788 11.581 ( 6.010 3.470 -7.556) 10.259 11.865 ( -0.344 -0.199 -0.826) 0.917 12.360 ( -12.453 -7.190 0.084) 14.380 12.917 ( -2.653 -1.531 -0.019) 3.063 13.722 ( -2.298 -1.327 -0.841) 2.784 13.823 ( -2.880 -1.663 3.055) 4.516 14.101 ( -1.464 -0.845 0.128) 1.695 16.890 ( -0.192 -0.111 -0.803) 0.833 17.426 ( 5.266 3.041 0.623) 6.113 17.566 ( 6.558 3.786 -5.162) 9.164 18.323 ( -0.374 -0.216 0.238) 0.493 19.013 ( -1.155 -0.667 5.273) 5.439 19.548 ( 1.730 0.999 0.369) 2.032 19.797 ( -4.997 -2.885 -4.118) 7.089 20.045 ( -0.454 -0.262 0.057) 0.527 23.831 ( 19.113 11.035 -1.795) 22.142 24.437 ( -8.497 -4.905 0.566) 9.827 26.096 ( -7.695 -4.443 0.069) 8.886 ======================= Grid point 223 (42/58) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.184 ( 1.673 0.966 -2.393) 3.076 2.364 ( 5.390 3.112 3.403) 7.093 2.521 ( -1.944 -1.122 0.765) 2.371 2.824 ( -6.105 -3.525 3.412) 7.832 3.091 ( 0.257 0.148 0.486) 0.569 3.254 ( 3.381 1.952 4.537) 5.986 3.517 ( -1.061 -0.612 -3.114) 3.346 3.664 ( 0.181 0.105 -1.088) 1.108 3.690 ( 0.456 0.263 1.139) 1.255 3.894 ( 0.189 0.109 -4.367) 4.372 3.944 ( 0.010 0.006 -1.130) 1.130 4.054 ( -1.065 -0.615 0.145) 1.238 4.154 ( -0.824 -0.476 -1.800) 2.036 4.323 ( 0.348 0.201 1.309) 1.369 4.349 ( -2.284 -1.319 -0.715) 2.733 4.461 ( 4.139 2.390 -0.390) 4.795 4.493 ( -0.243 -0.140 0.870) 0.914 4.749 ( -1.457 -0.841 1.001) 1.958 4.933 ( 1.545 0.892 4.621) 4.954 4.942 ( 0.009 0.005 -2.471) 2.471 5.229 ( 3.700 2.136 6.992) 8.194 5.308 ( -3.995 -2.307 -4.597) 6.513 5.437 ( -4.622 -2.669 -7.989) 9.608 5.699 ( -2.530 -1.461 15.031) 15.312 5.840 ( 5.043 2.912 1.819) 6.101 5.915 ( 3.976 2.296 -3.330) 5.672 5.937 ( -3.771 -2.177 -6.024) 7.433 6.033 ( 1.832 1.058 -3.744) 4.300 6.310 ( 0.350 0.202 2.692) 2.722 6.500 ( -1.754 -1.013 -6.615) 6.919 6.928 ( -0.751 -0.433 2.807) 2.938 7.217 ( 0.244 0.141 -0.083) 0.294 7.747 ( 2.402 1.387 9.200) 9.609 7.811 ( -5.826 -3.364 19.905) 21.011 8.107 ( 10.695 6.175 -7.710) 14.558 8.307 ( 1.141 0.659 -5.220) 5.383 8.585 ( -7.955 -4.593 -12.793) 15.749 8.628 ( -11.362 -6.560 2.375) 13.334 8.938 ( 9.069 5.236 -4.126) 11.256 8.940 ( 4.159 2.401 -8.461) 9.729 9.556 ( -1.512 -0.873 2.751) 3.258 9.694 ( 2.192 1.266 1.494) 2.939 10.000 ( -2.653 -1.532 -0.805) 3.168 10.726 ( 1.115 0.644 1.773) 2.191 11.220 ( 0.069 0.040 12.109) 12.110 11.728 ( 0.497 0.287 -6.297) 6.323 11.809 ( -1.585 -0.915 0.303) 1.855 12.205 ( 1.286 0.742 -0.768) 1.671 12.884 ( -0.042 -0.024 0.083) 0.096 13.681 ( -1.253 -0.723 2.241) 2.667 13.805 ( 1.186 0.685 -0.415) 1.431 14.087 ( 0.295 0.171 -0.584) 0.677 16.873 ( -1.202 -0.694 2.083) 2.503 17.440 ( -0.993 -0.573 -1.548) 1.926 17.658 ( -1.240 -0.716 -0.070) 1.434 18.335 ( 1.344 0.776 -2.990) 3.369 19.029 ( 2.160 1.247 2.944) 3.858 19.563 ( -0.440 -0.254 1.425) 1.513 19.724 ( -1.263 -0.729 -2.474) 2.872 20.045 ( 0.778 0.449 -0.775) 1.187 24.196 ( 12.527 7.233 -0.162) 14.466 24.203 ( -12.581 -7.264 -0.823) 14.551 25.998 ( -0.068 -0.039 0.140) 0.160 ======================= Grid point 225 (43/58) ======================= q-point: (-0.40 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.134 ( -6.715 -3.877 -3.561) 8.533 2.400 ( -6.964 -4.021 1.209) 8.132 2.416 ( -3.680 -2.125 1.763) 4.600 2.588 ( -8.894 -5.135 1.911) 10.446 3.111 ( 0.795 0.459 1.623) 1.865 3.432 ( 7.458 4.306 2.587) 8.992 3.514 ( 1.416 0.818 -0.851) 1.844 3.620 ( -4.783 -2.761 -1.320) 5.678 3.727 ( 2.701 1.560 1.061) 3.295 3.874 ( -4.787 -2.764 -4.381) 7.053 3.988 ( 3.272 1.889 -0.931) 3.892 3.995 ( -7.385 -4.264 0.635) 8.551 4.042 ( -2.688 -1.552 -1.042) 3.274 4.305 ( 1.058 0.611 1.301) 1.785 4.333 ( 1.161 0.670 0.310) 1.375 4.497 ( 0.620 0.358 1.443) 1.610 4.515 ( -9.269 -5.351 0.639) 10.722 4.628 ( -5.077 -2.931 -2.535) 6.387 4.805 ( -7.778 -4.491 2.917) 9.443 4.915 ( -2.621 -1.513 -1.455) 3.358 5.113 ( 4.752 2.744 3.474) 6.495 5.362 ( -1.476 -0.852 -1.858) 2.521 5.480 ( -16.812 -9.707 -1.114) 19.445 5.621 ( 13.302 7.680 -3.644) 15.786 5.698 ( -5.552 -3.206 9.933) 11.822 5.951 ( -3.605 -2.081 -1.485) 4.420 6.040 ( 5.869 3.389 -5.311) 8.610 6.066 ( -0.804 -0.464 -2.101) 2.297 6.340 ( 1.552 0.896 2.040) 2.715 6.483 ( -0.087 -0.050 -2.960) 2.962 6.860 ( -5.020 -2.898 4.373) 7.261 7.046 ( -11.014 -6.359 -0.244) 12.721 7.616 ( -9.796 -5.656 16.024) 19.614 7.906 ( -5.671 -3.274 -9.037) 11.160 7.999 ( -7.095 -4.096 8.060) 11.492 8.220 ( -10.964 -6.330 -20.108) 23.762 8.343 ( -14.476 -8.358 8.816) 18.898 8.451 ( 6.550 3.782 8.100) 11.083 9.026 ( 2.077 1.199 -13.710) 13.919 9.275 ( 16.389 9.462 -8.776) 20.861 9.352 ( -14.558 -8.405 4.390) 17.374 9.636 ( -2.909 -1.679 -2.914) 4.447 10.213 ( 15.018 8.671 4.009) 17.799 10.711 ( -3.847 -2.221 0.633) 4.487 11.259 ( 3.742 2.160 13.855) 14.513 11.545 ( -9.700 -5.601 -6.973) 13.194 11.857 ( 1.421 0.821 -0.215) 1.655 12.392 ( 12.552 7.247 -2.622) 14.729 12.915 ( 2.597 1.500 0.133) 3.002 13.678 ( 1.369 0.790 3.061) 3.444 13.867 ( 4.171 2.408 -0.917) 4.903 14.114 ( 1.918 1.107 -1.003) 2.431 16.839 ( -1.575 -0.910 3.627) 4.057 17.419 ( -0.634 -0.366 2.131) 2.253 17.490 ( -13.271 -7.662 0.828) 15.346 18.380 ( 2.443 1.411 -4.856) 5.616 19.090 ( 2.722 1.572 -1.511) 3.487 19.528 ( -2.495 -1.440 2.178) 3.612 19.749 ( 3.692 2.132 0.207) 4.268 20.079 ( 1.800 1.039 -3.154) 3.778 23.833 ( -19.503 -11.260 -1.980) 22.607 24.431 ( 8.598 4.964 1.106) 9.989 26.093 ( 7.625 4.403 0.304) 8.810 ======================= Grid point 226 (44/58) ======================= q-point: (-0.30 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.872 ( -15.009 -8.665 1.891) 17.434 2.168 ( -13.117 -7.573 20.047) 25.125 2.229 ( -8.191 -4.729 -5.999) 11.200 2.481 ( -5.010 -2.893 -18.437) 19.323 3.109 ( -1.831 -1.057 4.219) 4.719 3.399 ( -14.141 -8.164 0.454) 16.334 3.399 ( -12.634 -7.294 0.886) 14.616 3.542 ( -16.173 -9.338 0.481) 18.681 3.576 ( -4.037 -2.331 4.685) 6.608 3.740 ( -2.197 -1.268 -4.782) 5.413 3.917 ( 6.538 3.775 1.660) 7.730 4.052 ( 0.829 0.479 -1.336) 1.644 4.076 ( -3.990 -2.304 2.508) 5.246 4.192 ( -9.075 -5.239 0.439) 10.488 4.393 ( 5.893 3.403 0.699) 6.841 4.406 ( 4.655 2.688 -0.571) 5.405 4.474 ( 1.467 0.847 -2.359) 2.904 4.517 ( 1.039 0.600 0.602) 1.342 4.781 ( -10.108 -5.836 1.945) 11.833 4.893 ( 4.928 2.845 -1.790) 5.966 5.112 ( -10.451 -6.034 -10.301) 15.866 5.217 ( 3.165 1.827 -4.946) 6.150 5.368 ( 2.771 1.600 7.253) 7.927 5.567 ( -6.359 -3.671 9.606) 12.091 5.773 ( -11.616 -6.707 3.179) 13.785 5.865 ( 6.985 4.033 -10.532) 13.266 5.972 ( -5.618 -3.244 -0.569) 6.513 6.178 ( 6.220 3.591 0.900) 7.239 6.335 ( -2.959 -1.709 1.969) 3.944 6.441 ( -5.252 -3.032 -0.480) 6.083 6.713 ( -6.897 -3.982 5.452) 9.651 6.820 ( -7.418 -4.283 -0.639) 8.589 7.384 ( -10.243 -5.914 12.895) 17.498 7.404 ( -22.083 -12.749 -6.864) 26.406 7.829 ( -18.244 -10.533 -15.382) 26.084 7.857 ( -17.027 -9.830 2.337) 19.799 8.301 ( 10.224 5.903 9.769) 15.323 8.685 ( 9.425 5.441 10.593) 15.187 8.814 ( -23.006 -13.282 3.008) 26.735 9.168 ( 3.657 2.111 -14.833) 15.422 9.589 ( 2.993 1.728 1.194) 3.656 9.642 ( 10.134 5.851 -13.693) 18.012 10.512 ( -13.004 -7.508 0.397) 15.021 10.558 ( 13.826 7.982 5.055) 16.746 11.295 ( -5.507 -3.180 5.845) 8.638 11.452 ( 6.294 3.634 3.190) 7.937 11.874 ( 0.531 0.306 -2.441) 2.517 12.708 ( 13.787 7.960 -2.454) 16.108 12.994 ( 3.981 2.298 0.105) 4.598 13.750 ( 4.732 2.732 2.315) 5.934 14.013 ( 9.316 5.379 -0.019) 10.757 14.168 ( 2.574 1.486 -0.940) 3.117 16.805 ( -1.275 -0.736 3.283) 3.597 17.038 ( -25.814 -14.904 -0.988) 29.824 17.412 ( -0.203 -0.117 4.908) 4.913 18.440 ( 2.561 1.479 -4.743) 5.590 19.150 ( 2.466 1.424 -3.226) 4.303 19.454 ( -3.763 -2.172 2.368) 4.948 19.883 ( 6.370 3.678 0.476) 7.371 20.112 ( 1.469 0.848 -5.625) 5.876 23.304 ( -26.094 -15.066 -3.324) 30.314 24.630 ( 9.345 5.395 2.866) 11.164 26.308 ( 10.112 5.838 0.379) 11.682 ======================= Grid point 227 (45/58) ======================= q-point: (-0.20 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.483 ( -17.733 -10.238 7.512) 21.811 1.861 ( -15.247 -8.803 20.631) 27.122 2.009 ( -10.603 -6.121 -11.708) 16.940 2.255 ( -14.387 -8.306 -13.742) 21.560 2.816 ( -24.244 -13.997 3.871) 28.261 2.860 ( -27.427 -15.835 18.107) 36.480 3.169 ( -10.085 -5.823 -14.471) 18.575 3.197 ( -1.258 -0.726 5.685) 5.867 3.565 ( -2.236 -1.291 7.381) 7.819 3.731 ( -2.635 -1.521 -4.235) 5.215 3.782 ( -4.967 -2.868 -7.861) 9.731 3.912 ( -14.497 -8.370 -4.468) 17.326 4.122 ( 6.341 3.661 0.106) 7.322 4.240 ( 3.527 2.037 2.058) 4.563 4.424 ( -3.366 -1.944 -4.090) 5.643 4.550 ( 4.868 2.810 -1.213) 5.750 4.551 ( 2.847 1.644 0.557) 3.334 4.588 ( 8.871 5.122 -0.134) 10.244 4.664 ( 3.079 1.778 0.942) 3.678 4.987 ( 3.813 2.201 0.933) 4.500 5.026 ( 0.470 0.271 -5.747) 5.772 5.257 ( 1.033 0.597 -2.971) 3.201 5.365 ( -12.504 -7.219 0.675) 14.454 5.472 ( 5.008 2.891 3.961) 7.009 5.491 ( -9.071 -5.237 10.044) 14.512 5.865 ( -3.098 -1.789 -1.088) 3.739 5.916 ( -2.835 -1.637 -8.824) 9.412 6.206 ( -14.046 -8.109 2.526) 16.414 6.209 ( -5.779 -3.336 -0.520) 6.693 6.303 ( 1.921 1.109 1.096) 2.475 6.586 ( -2.575 -1.486 5.913) 6.619 6.711 ( -2.779 -1.605 -0.097) 3.211 6.971 ( -14.959 -8.637 -5.006) 17.984 7.123 ( -12.230 -7.061 5.421) 15.127 7.485 ( -10.298 -5.945 -6.967) 13.782 7.517 ( -11.178 -6.454 0.582) 12.921 8.187 ( -29.461 -17.010 3.228) 34.172 8.526 ( 8.435 4.870 8.450) 12.894 8.803 ( 0.763 0.441 7.728) 7.778 9.404 ( 15.586 8.999 -8.318) 19.826 9.600 ( 0.183 0.106 -2.902) 2.910 9.890 ( 8.805 5.084 -9.592) 13.978 10.155 ( -16.433 -9.488 -2.315) 19.116 10.833 ( 9.772 5.642 4.997) 12.341 11.163 ( -4.688 -2.706 1.401) 5.591 11.650 ( 9.245 5.337 12.871) 16.722 11.909 ( 3.020 1.744 -4.856) 5.978 12.990 ( 9.768 5.640 -1.245) 11.347 13.086 ( 3.725 2.150 0.031) 4.301 13.885 ( 6.628 3.827 0.767) 7.692 14.224 ( 2.147 1.239 -0.466) 2.522 14.369 ( 23.423 13.523 3.881) 27.324 16.298 ( -37.823 -21.837 -7.658) 44.341 16.783 ( -0.612 -0.353 1.540) 1.694 17.399 ( -1.308 -0.755 6.114) 6.298 18.492 ( 1.819 1.050 -2.885) 3.569 19.199 ( 1.519 0.877 -3.081) 3.545 19.364 ( -3.695 -2.133 1.786) 4.625 19.846 ( -12.422 -7.172 -8.347) 16.596 20.257 ( 11.053 6.382 -1.155) 12.815 22.640 ( -30.407 -17.556 -4.252) 35.368 24.892 ( 13.621 7.864 4.776) 16.438 26.530 ( 8.579 4.953 0.351) 9.913 ======================= Grid point 228 (46/58) ======================= q-point: (-0.10 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( -14.042 -8.107 14.304) 21.623 1.350 ( -26.875 -15.517 11.558) 33.116 1.773 ( -8.615 -4.974 -15.614) 18.514 1.895 ( -16.852 -9.729 -11.498) 22.602 2.225 ( -23.227 -13.410 6.360) 27.564 2.386 ( -9.483 -5.475 44.675) 45.997 3.104 ( 3.131 1.807 -20.272) 20.592 3.198 ( 0.460 0.266 6.628) 6.650 3.421 ( -7.927 -4.576 -5.564) 10.712 3.527 ( -14.680 -8.476 -8.241) 18.848 3.690 ( 0.733 0.423 -3.026) 3.142 3.788 ( 1.109 0.640 -5.578) 5.723 4.223 ( 2.608 1.506 1.070) 3.196 4.305 ( 2.073 1.197 -1.701) 2.937 4.371 ( -1.672 -0.965 -5.123) 5.475 4.638 ( 4.201 2.426 0.728) 4.905 4.655 ( 3.999 2.309 -0.810) 4.688 4.736 ( 1.591 0.919 0.736) 1.979 4.738 ( 2.727 1.574 -0.346) 3.167 4.946 ( -9.293 -5.365 4.498) 11.635 5.096 ( 5.532 3.194 3.943) 7.506 5.198 ( 0.677 0.391 -3.765) 3.846 5.280 ( 0.948 0.547 -0.209) 1.115 5.377 ( -0.725 -0.419 3.806) 3.897 5.568 ( 3.041 1.755 1.005) 3.652 5.763 ( -8.262 -4.770 -0.344) 9.546 5.832 ( -3.112 -1.797 6.429) 7.365 5.876 ( -9.405 -5.430 -4.208) 11.647 6.097 ( -5.885 -3.398 -11.778) 13.598 6.266 ( 0.313 0.181 5.031) 5.044 6.605 ( 1.338 0.772 2.409) 2.862 6.654 ( -3.476 -2.007 -1.795) 4.397 6.716 ( -6.190 -3.574 -1.916) 7.400 6.858 ( -10.974 -6.336 1.180) 12.727 7.329 ( -4.234 -2.444 1.389) 5.082 7.335 ( -5.074 -2.929 1.902) 6.160 7.543 ( -22.428 -12.949 1.096) 25.920 8.680 ( 4.755 2.745 7.686) 9.446 8.779 ( -1.854 -1.070 5.468) 5.872 9.601 ( -0.170 -0.098 -3.816) 3.821 9.687 ( -2.007 -1.159 0.687) 2.417 9.921 ( 5.867 3.387 -8.458) 10.837 10.040 ( 4.161 2.402 -8.097) 9.415 11.006 ( 5.172 2.986 4.373) 7.402 11.090 ( -1.657 -0.957 2.449) 3.108 11.886 ( 11.922 6.883 9.256) 16.589 12.008 ( 4.533 2.617 -2.415) 5.764 13.144 ( 3.755 2.168 -0.328) 4.348 13.157 ( 2.200 1.270 -0.048) 2.540 14.049 ( 7.868 4.542 0.129) 9.086 14.262 ( 1.061 0.613 0.180) 1.239 15.042 ( 5.974 3.449 20.031) 21.185 15.484 ( -0.088 -0.051 -22.309) 22.309 16.778 ( 0.163 0.094 -0.774) 0.796 17.311 ( -8.702 -5.024 3.401) 10.608 18.519 ( 0.400 0.231 0.128) 0.480 19.118 ( -23.161 -13.372 -7.042) 27.656 19.295 ( -2.039 -1.177 0.425) 2.392 19.351 ( -15.646 -9.033 -5.108) 18.775 20.510 ( 9.042 5.220 -0.341) 10.446 22.000 ( -21.592 -12.466 -1.884) 25.004 25.243 ( 15.082 8.708 3.330) 17.731 26.689 ( 4.882 2.819 0.348) 5.648 ======================= Grid point 230 (47/58) ======================= q-point: ( 0.10 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( 12.227 19.059 8.105) 24.050 1.733 ( 9.948 18.440 17.574) 27.347 1.959 ( 6.433 16.035 -10.431) 20.182 2.136 ( 6.401 12.133 -8.944) 16.376 2.653 ( 12.039 24.094 19.555) 33.285 2.668 ( 15.198 26.736 8.438) 31.890 3.100 ( 3.879 5.044 -13.739) 15.141 3.291 ( 4.032 3.658 4.207) 6.881 3.519 ( 5.309 6.004 0.092) 8.015 3.670 ( 0.810 1.720 -4.165) 4.578 3.759 ( -1.427 -1.396 -5.683) 6.023 3.863 ( 11.326 17.220 -7.166) 21.821 4.132 ( -5.101 -4.263 2.018) 6.947 4.279 ( 0.774 -3.127 0.027) 3.221 4.414 ( 1.359 3.207 -5.196) 6.255 4.563 ( -3.141 -4.340 0.933) 5.438 4.583 ( -2.341 -4.492 -1.060) 5.175 4.661 ( -5.090 -5.524 0.537) 7.531 4.671 ( -1.603 -6.792 -0.009) 6.979 4.964 ( -4.498 -5.377 0.610) 7.037 5.057 ( 0.733 -0.303 -0.899) 1.199 5.250 ( -1.450 -1.065 -0.946) 2.032 5.284 ( 4.006 15.294 3.585) 16.211 5.467 ( 7.350 1.295 1.028) 7.534 5.553 ( 2.603 -4.577 3.163) 6.143 5.738 ( -4.317 2.286 -4.651) 6.745 5.968 ( -0.761 12.562 0.431) 12.593 6.012 ( 7.122 8.359 4.464) 11.854 6.278 ( 6.993 4.935 2.915) 9.042 6.331 ( 5.883 8.313 -7.845) 12.855 6.582 ( 1.023 -3.064 3.696) 4.908 6.696 ( 1.371 2.907 -0.138) 3.217 6.803 ( 1.388 10.260 -0.507) 10.366 7.101 ( 10.632 11.842 0.483) 15.922 7.402 ( 2.661 8.491 -1.541) 9.030 7.426 ( 2.778 8.224 0.917) 8.729 8.037 ( 19.298 30.020 0.998) 35.701 8.603 ( -1.780 -7.973 6.411) 10.384 8.797 ( 0.418 1.993 6.308) 6.629 9.477 ( -11.251 -16.021 -1.816) 19.661 9.597 ( -1.583 0.978 -3.232) 3.729 9.914 ( -5.338 -6.746 -5.327) 10.119 10.088 ( 10.010 12.583 -8.309) 18.099 10.905 ( -3.417 -8.828 3.606) 10.129 11.114 ( 0.022 3.940 3.456) 5.241 11.742 ( -2.056 -9.680 12.177) 15.691 11.913 ( -3.997 -4.183 -5.546) 8.015 13.047 ( -4.760 -7.721 -0.670) 9.095 13.104 ( -2.170 -3.954 -0.083) 4.511 13.934 ( -3.200 -6.790 -0.218) 7.510 14.223 ( -2.387 -2.646 0.417) 3.588 14.521 ( -17.897 -27.741 8.200) 34.016 16.045 ( 22.626 40.946 -9.242) 47.686 16.814 ( 3.069 -0.183 -2.212) 3.788 17.409 ( 3.401 2.030 4.053) 5.667 18.454 ( -4.670 -1.046 1.200) 4.934 19.257 ( -5.339 4.101 0.155) 6.734 19.291 ( 6.749 -2.246 -2.161) 7.434 19.757 ( 10.965 19.324 -9.458) 24.148 20.326 ( -7.041 -11.873 -0.394) 13.810 22.461 ( 18.041 29.846 -4.842) 35.210 24.982 ( -8.372 -14.771 4.785) 17.640 26.581 ( -4.471 -7.825 0.298) 9.017 ======================= Grid point 231 (48/58) ======================= q-point: ( 0.20 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.812 ( 9.190 20.446 3.391) 22.671 1.987 ( 5.938 8.127 24.583) 26.564 2.260 ( 5.415 20.517 -5.008) 21.803 2.384 ( 9.987 8.283 -14.952) 19.797 3.127 ( 13.053 13.937 4.275) 19.567 3.202 ( 14.684 17.896 2.163) 23.250 3.298 ( 10.360 10.833 -1.824) 15.100 3.442 ( 7.830 13.129 1.682) 15.379 3.596 ( 0.969 -0.592 8.048) 8.128 3.703 ( -2.270 -1.528 -4.363) 5.150 3.841 ( 6.519 1.519 -1.801) 6.932 3.981 ( 1.727 -1.873 -2.024) 3.254 4.127 ( 0.568 4.280 -1.668) 4.628 4.285 ( 0.912 -4.948 -6.351) 8.103 4.441 ( -3.342 -1.897 0.618) 3.892 4.466 ( -3.034 -2.898 -1.169) 4.356 4.473 ( -6.794 -5.085 0.589) 8.506 4.511 ( -1.061 -1.296 0.131) 1.680 4.703 ( 12.287 9.676 -2.934) 15.913 4.882 ( -1.063 -3.006 -0.696) 3.263 4.986 ( -4.315 -1.706 -0.839) 4.715 5.213 ( -1.675 -0.582 -1.179) 2.130 5.516 ( 2.033 -4.192 -4.405) 6.412 5.554 ( 5.371 12.947 7.377) 15.839 5.632 ( 4.825 0.283 6.309) 7.948 5.724 ( 1.852 2.755 -2.468) 4.137 6.080 ( -1.496 11.831 -1.079) 11.974 6.170 ( 2.809 -0.075 1.638) 3.253 6.335 ( -0.387 4.815 2.666) 5.518 6.564 ( 2.286 8.661 -7.130) 11.449 6.636 ( 8.760 -0.585 2.878) 9.239 6.755 ( 3.602 3.865 -0.266) 5.290 7.038 ( 14.731 10.357 3.161) 18.282 7.422 ( 11.389 10.905 9.967) 18.654 7.591 ( 6.675 14.026 -11.984) 19.619 7.662 ( 13.495 11.553 2.367) 17.922 8.446 ( -4.913 -9.483 4.633) 11.642 8.660 ( 15.956 20.717 2.557) 26.274 8.860 ( 6.688 4.207 4.579) 9.132 9.112 ( -12.868 -11.090 -9.252) 19.344 9.583 ( -3.431 3.152 -1.128) 4.794 9.704 ( -8.179 -9.177 -4.258) 13.009 10.408 ( 10.929 11.071 -3.231) 15.889 10.704 ( -8.256 -11.003 1.894) 13.886 11.174 ( 1.755 4.489 7.158) 8.629 11.597 ( -3.874 -8.540 3.741) 10.097 11.843 ( -0.634 -1.123 -3.070) 3.329 12.815 ( -10.925 -10.691 -0.865) 15.310 13.013 ( -2.687 -5.053 -0.126) 5.724 13.822 ( -2.826 -4.375 -0.982) 5.300 14.036 ( -9.081 -10.535 4.117) 14.506 14.209 ( -4.520 -0.836 1.874) 4.964 16.787 ( 18.182 19.075 -3.883) 26.637 16.883 ( 7.226 8.774 -1.432) 11.457 17.472 ( 2.745 0.246 0.467) 2.796 18.362 ( -3.142 -3.158 1.504) 4.702 19.177 ( -7.140 2.733 2.388) 8.009 19.384 ( 6.731 -3.292 -1.342) 7.612 19.988 ( 3.017 4.841 -5.892) 8.201 20.079 ( -7.876 -8.810 -0.247) 11.820 23.094 ( 21.264 24.325 -4.799) 32.663 24.719 ( -7.864 -8.713 3.368) 12.211 26.388 ( -7.467 -9.223 0.184) 11.868 ======================= Grid point 232 (49/58) ======================= q-point: ( 0.30 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.126 ( 3.485 19.447 1.251) 19.796 2.164 ( 5.314 8.603 18.580) 21.153 2.522 ( 0.663 20.499 -3.156) 20.751 2.633 ( 10.472 5.758 -10.644) 16.003 3.211 ( -4.727 5.152 0.857) 7.044 3.433 ( -2.364 -2.322 5.510) 6.430 3.560 ( 1.158 0.849 1.207) 1.876 3.617 ( 1.793 6.754 -2.384) 7.384 3.739 ( -0.192 -3.212 -0.257) 3.228 3.771 ( 11.858 6.721 2.732) 13.901 3.812 ( 8.349 9.460 -2.557) 12.874 4.028 ( -2.356 -2.018 0.389) 3.126 4.147 ( -1.539 -6.842 -7.020) 9.923 4.259 ( 5.901 -1.584 1.889) 6.395 4.329 ( -3.320 -3.273 1.089) 4.788 4.411 ( 0.533 -0.693 1.900) 2.091 4.478 ( 6.068 2.779 -0.582) 6.699 4.539 ( 2.778 5.935 -1.783) 6.791 4.798 ( -3.950 -1.836 -0.248) 4.363 4.939 ( 1.737 3.103 -1.061) 3.711 5.123 ( 4.620 2.479 -0.968) 5.331 5.236 ( 14.139 8.701 -1.338) 16.655 5.485 ( -0.032 -4.253 -7.518) 8.638 5.630 ( -1.175 -0.266 2.727) 2.982 5.723 ( -0.168 5.780 9.849) 11.421 5.830 ( 4.997 -0.204 -2.961) 5.812 6.020 ( -5.435 -3.865 1.912) 6.938 6.217 ( -2.305 8.540 -0.630) 8.867 6.378 ( -4.677 8.661 3.269) 10.372 6.606 ( -3.514 2.967 -9.608) 10.652 6.761 ( 10.033 -2.344 5.123) 11.507 6.942 ( 7.572 7.868 -0.135) 10.920 7.492 ( 22.166 10.935 2.339) 24.827 7.688 ( 9.049 7.821 15.986) 19.965 7.886 ( 6.765 16.111 -9.096) 19.700 8.008 ( 9.819 0.664 1.775) 10.001 8.326 ( 5.515 0.632 -0.082) 5.552 8.787 ( -2.522 -4.205 -2.848) 5.670 8.877 ( -4.435 -0.218 -8.294) 9.407 9.153 ( 2.817 -2.858 -1.502) 4.285 9.459 ( -3.242 5.742 -1.513) 6.766 9.634 ( -0.375 7.680 0.154) 7.690 10.406 ( -12.172 -11.803 0.324) 16.958 10.643 ( 5.468 5.837 2.134) 8.278 11.229 ( 0.083 0.436 13.458) 13.465 11.512 ( 2.829 -1.730 -7.476) 8.178 11.841 ( 1.261 -1.756 -0.677) 2.265 12.490 ( -12.739 -11.132 -0.398) 16.922 12.922 ( -1.857 -4.636 -0.087) 4.995 13.751 ( -2.051 -1.664 -1.798) 3.195 13.851 ( -4.157 -4.504 4.330) 7.505 14.148 ( -3.140 0.946 0.825) 3.381 16.881 ( 1.144 -0.182 -2.518) 2.772 17.354 ( 11.695 14.072 2.201) 18.430 17.523 ( 3.217 2.583 -5.149) 6.598 18.299 ( 0.294 -3.433 0.465) 3.477 19.076 ( -6.147 1.030 4.710) 7.813 19.451 ( 5.742 -5.126 0.160) 7.699 19.886 ( -6.816 -2.032 -3.751) 8.041 20.037 ( 0.650 -0.927 -0.667) 1.314 23.649 ( 17.992 17.946 -2.662) 25.551 24.528 ( -7.008 -4.850 1.344) 8.627 26.158 ( -7.494 -9.282 0.075) 11.930 ======================= Grid point 233 (50/58) ======================= q-point: ( 0.40 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.303 ( -2.114 14.111 2.604) 14.504 2.339 ( 2.808 10.029 5.704) 11.875 2.676 ( -5.763 17.490 -1.081) 18.447 2.825 ( 4.419 1.461 -3.315) 5.714 3.174 ( -4.815 6.053 1.570) 7.892 3.267 ( -5.622 -3.785 7.961) 10.456 3.532 ( -1.962 -0.640 -3.242) 3.843 3.633 ( 0.955 -2.846 -0.443) 3.034 3.775 ( -1.085 6.295 -0.413) 6.402 3.903 ( -1.789 2.591 -3.403) 4.636 3.941 ( -2.494 -3.542 -1.851) 4.711 4.009 ( 7.387 0.046 0.569) 7.409 4.135 ( 1.696 0.121 -3.609) 3.989 4.286 ( 0.784 -1.206 0.925) 1.710 4.338 ( 6.184 1.011 -0.746) 6.310 4.423 ( 1.448 -3.984 2.241) 4.795 4.479 ( -4.477 -4.428 1.806) 6.551 4.727 ( 6.797 9.034 -1.390) 11.390 4.809 ( 4.603 -4.683 -0.662) 6.599 5.060 ( -5.969 0.396 3.719) 7.044 5.109 ( 10.978 10.683 1.985) 15.446 5.404 ( -4.211 -3.450 -7.513) 9.278 5.487 ( -9.913 -9.967 -1.577) 14.146 5.673 ( 15.363 2.673 -1.811) 15.699 5.745 ( 6.421 0.936 3.103) 7.192 5.840 ( -5.887 6.455 9.762) 13.100 5.977 ( -0.507 -2.505 -5.015) 5.629 6.220 ( -5.603 8.609 -1.553) 10.388 6.346 ( -4.876 3.925 2.864) 6.883 6.561 ( -5.585 5.570 -7.054) 10.582 6.889 ( 4.855 -1.387 2.250) 5.527 7.148 ( 8.585 3.255 1.433) 9.293 7.710 ( -1.948 -5.286 10.310) 11.749 7.908 ( 1.255 6.452 20.837) 21.849 8.033 ( 4.516 7.395 -10.118) 13.322 8.214 ( 15.874 8.635 -2.841) 18.293 8.615 ( 10.294 4.711 -5.495) 12.584 8.697 ( -6.067 -0.014 -17.262) 18.297 8.835 ( -6.607 -13.188 0.300) 14.754 8.876 ( -0.862 -6.225 -2.541) 6.779 9.595 ( 6.898 2.162 1.700) 7.426 9.760 ( -5.415 17.247 1.295) 18.123 10.094 ( -10.316 -6.120 -0.946) 12.033 10.726 ( 0.754 2.343 3.471) 4.255 11.204 ( 0.138 -2.876 11.130) 11.496 11.645 ( 8.579 2.689 -5.021) 10.297 11.825 ( -1.328 -3.609 -1.504) 4.129 12.206 ( -5.900 -8.053 -0.073) 9.983 12.866 ( 0.023 -3.099 0.031) 3.099 13.709 ( -2.160 -0.024 0.770) 2.293 13.784 ( 0.251 -1.977 1.165) 2.309 14.119 ( -2.007 2.296 0.160) 3.054 16.883 ( -0.447 -0.341 -0.186) 0.592 17.464 ( -1.135 1.439 -1.867) 2.616 17.666 ( 2.829 4.697 -1.934) 5.815 18.307 ( 1.823 -0.020 -1.188) 2.175 19.015 ( -0.532 -0.237 4.710) 4.746 19.481 ( 4.646 -6.891 1.515) 8.448 19.787 ( -4.618 1.576 -3.580) 6.052 20.033 ( 0.560 -0.848 -0.166) 1.030 24.069 ( 12.844 12.109 -0.846) 17.672 24.348 ( -9.883 -3.752 -0.168) 10.572 25.983 ( -2.210 -6.580 0.033) 6.941 ======================= Grid point 234 (51/58) ======================= q-point: (-0.50 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.324 ( -10.227 10.367 -2.222) 14.731 2.433 ( -0.615 2.924 0.692) 3.067 2.660 ( -13.328 14.600 0.073) 19.769 2.717 ( -11.058 -5.283 6.673) 13.954 3.185 ( -2.999 8.033 0.476) 8.588 3.320 ( 8.850 3.806 3.033) 10.100 3.506 ( -0.185 -0.188 -1.465) 1.488 3.642 ( 2.888 -2.207 -0.535) 3.674 3.786 ( -5.343 6.524 -0.560) 8.451 3.867 ( -0.930 -3.848 -1.719) 4.316 3.936 ( 2.955 0.030 -0.944) 3.102 4.053 ( -0.423 1.321 -1.674) 2.174 4.091 ( -4.578 -5.117 -1.551) 7.039 4.291 ( 0.273 -0.793 0.136) 0.850 4.323 ( -3.572 -3.013 0.958) 4.770 4.440 ( 2.660 -4.055 1.110) 4.975 4.530 ( 8.843 2.977 -2.608) 9.689 4.677 ( -8.506 -4.561 2.098) 9.877 4.843 ( -3.153 -5.445 -3.322) 7.115 5.044 ( 1.120 5.711 5.685) 8.135 5.112 ( -12.708 -6.115 1.520) 14.184 5.361 ( -0.040 -2.769 -2.894) 4.005 5.442 ( 11.824 6.507 0.404) 13.502 5.681 ( -12.198 -5.718 1.965) 13.614 5.770 ( -1.402 -0.865 5.837) 6.065 5.854 ( 2.779 -4.922 -5.379) 7.803 5.999 ( 2.393 6.131 -1.042) 6.664 6.253 ( -3.596 10.081 -4.989) 11.809 6.343 ( 1.946 3.141 3.793) 5.295 6.520 ( -7.158 7.521 -3.893) 11.089 6.890 ( -1.602 -3.353 2.331) 4.386 7.158 ( -6.878 -5.261 -0.069) 8.660 7.710 ( 3.155 -2.185 15.640) 16.104 7.832 ( -3.425 1.893 8.138) 9.030 8.160 ( -12.348 -11.164 -4.710) 17.300 8.293 ( -1.212 4.127 -9.074) 10.042 8.490 ( -8.892 -2.331 6.342) 11.168 8.513 ( -11.028 -3.032 -4.969) 12.470 8.935 ( 16.555 -1.178 -8.787) 18.779 8.977 ( 10.056 0.148 -11.169) 15.030 9.610 ( -7.335 -4.235 0.589) 8.490 9.746 ( -10.352 11.808 2.462) 15.895 10.061 ( 8.116 5.859 2.007) 10.209 10.752 ( -1.027 1.859 1.008) 2.351 11.203 ( 3.157 -1.839 11.583) 12.145 11.648 ( -8.657 -6.119 -5.684) 12.029 11.801 ( 4.451 -1.170 0.626) 4.645 12.230 ( 11.169 1.588 -2.013) 11.460 12.865 ( 2.586 -1.629 0.133) 3.059 13.681 ( -0.821 0.694 2.839) 3.036 13.810 ( 3.429 -0.169 -0.706) 3.505 14.125 ( -0.424 3.112 -0.397) 3.165 16.862 ( -1.494 -0.194 1.580) 2.183 17.444 ( -1.934 1.008 -0.186) 2.189 17.648 ( -7.869 -0.119 0.052) 7.870 18.328 ( 1.527 -1.447 -3.151) 3.789 19.057 ( 3.809 1.687 0.961) 4.275 19.474 ( 2.951 -7.833 2.284) 8.676 19.760 ( -1.283 3.824 -1.154) 4.196 20.049 ( 1.890 -0.246 -1.760) 2.594 24.074 ( -17.040 -5.231 -1.294) 17.872 24.342 ( 8.193 6.826 0.362) 10.670 25.981 ( 6.694 -1.403 0.143) 6.841 ======================= Grid point 235 (52/58) ======================= q-point: (-0.40 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.146 ( -17.724 3.515 0.242) 18.071 2.315 ( -11.871 -4.639 11.972) 17.486 2.485 ( -13.623 3.763 -1.857) 14.254 2.565 ( -9.651 6.219 -9.873) 15.143 3.200 ( -4.420 6.953 1.777) 8.428 3.451 ( -0.463 -1.533 1.876) 2.466 3.532 ( 1.844 0.724 2.140) 2.916 3.658 ( -9.441 1.861 -1.973) 9.823 3.734 ( -0.628 -0.282 1.886) 2.007 3.762 ( -7.027 -5.417 -1.222) 8.957 3.833 ( -6.515 -7.441 -1.024) 9.943 4.037 ( 2.215 -0.918 1.249) 2.704 4.086 ( 0.895 6.125 -4.577) 7.698 4.248 ( -1.309 -8.783 2.595) 9.251 4.330 ( 4.221 1.428 0.590) 4.494 4.437 ( -5.019 -3.421 4.429) 7.518 4.451 ( -1.209 -1.534 -2.003) 2.798 4.537 ( -6.143 -1.176 -1.277) 6.384 4.810 ( 5.399 1.954 -1.913) 6.051 4.938 ( -8.094 1.661 -0.478) 8.276 5.122 ( -0.275 -4.137 -1.348) 4.360 5.288 ( -11.466 -6.388 -6.464) 14.631 5.346 ( 1.256 0.076 4.899) 5.058 5.671 ( -6.281 -0.153 10.121) 11.912 5.727 ( 6.651 2.182 -4.651) 8.404 5.869 ( -1.636 -4.163 -2.879) 5.319 6.037 ( 1.471 2.354 1.252) 3.045 6.238 ( -6.017 4.911 -2.710) 8.226 6.419 ( -6.721 10.007 -0.765) 12.079 6.474 ( -0.308 1.306 2.568) 2.897 6.790 ( -4.634 -4.343 1.881) 6.624 6.941 ( -10.955 -3.550 -0.770) 11.541 7.503 ( -14.527 -10.467 9.275) 20.165 7.658 ( -18.123 -9.838 0.439) 20.626 7.973 ( -1.260 -4.529 3.518) 5.872 8.094 ( -20.778 -6.028 -16.773) 27.375 8.224 ( -3.617 -0.682 8.947) 9.675 8.587 ( 8.854 7.784 8.170) 14.343 9.023 ( -0.610 -1.030 -13.523) 13.576 9.176 ( -4.095 -4.744 -2.450) 6.729 9.472 ( 4.206 4.526 -2.822) 6.793 9.659 ( -5.495 3.628 -3.280) 7.357 10.366 ( 15.996 6.124 4.225) 17.642 10.664 ( -9.562 -2.457 0.741) 9.900 11.286 ( 5.103 -0.025 14.864) 15.716 11.447 ( -5.635 -2.985 -8.311) 10.476 11.841 ( 2.288 -1.781 -0.752) 2.995 12.514 ( 15.831 4.639 -2.479) 16.682 12.920 ( 4.927 -0.712 0.131) 4.980 13.708 ( 2.484 1.977 2.513) 4.048 13.894 ( 6.558 0.185 -0.099) 6.561 14.163 ( 1.137 2.971 -0.470) 3.216 16.833 ( -1.872 0.380 1.623) 2.507 17.368 ( -20.628 -4.018 2.803) 21.202 17.433 ( -2.340 1.579 1.065) 3.017 18.355 ( 4.728 -3.428 -4.648) 7.463 19.150 ( 2.550 4.850 -1.926) 5.808 19.426 ( 0.790 -8.085 2.592) 8.527 19.831 ( 4.181 5.256 1.058) 6.799 20.080 ( 1.982 -1.057 -4.506) 5.035 23.648 ( -24.960 -6.671 -2.524) 25.959 24.524 ( 7.733 3.804 1.674) 8.779 26.156 ( 11.748 1.922 0.285) 11.907 ======================= Grid point 236 (53/58) ======================= q-point: (-0.30 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.814 ( -22.676 1.363 3.569) 22.996 2.033 ( -12.967 -5.365 21.803) 25.929 2.262 ( -17.864 4.572 -7.575) 19.935 2.403 ( -10.960 -4.479 -16.295) 20.142 3.112 ( -14.295 -1.527 4.828) 15.166 3.223 ( -28.625 -6.457 5.103) 29.785 3.284 ( -11.704 -3.211 -4.031) 12.788 3.429 ( -17.300 1.470 2.551) 17.548 3.574 ( -0.062 0.291 7.762) 7.768 3.719 ( 1.312 -0.837 -4.635) 4.889 3.854 ( -8.648 -7.695 -3.174) 12.003 3.978 ( 5.764 -0.455 -0.179) 5.785 4.132 ( -4.911 2.742 -0.744) 5.674 4.196 ( 3.596 3.261 -1.054) 4.968 4.454 ( 5.861 2.150 0.288) 6.250 4.469 ( 3.965 1.804 -1.256) 4.533 4.479 ( 5.899 -0.133 -0.245) 5.905 4.525 ( 3.235 0.255 -1.128) 3.436 4.684 ( -13.317 -3.673 -0.588) 13.826 4.896 ( 3.424 -1.711 -1.832) 4.243 5.028 ( 1.526 -1.736 -5.301) 5.783 5.237 ( 0.776 -0.671 -3.772) 3.909 5.425 ( 4.047 4.188 3.668) 6.883 5.553 ( -7.712 2.137 7.239) 10.790 5.642 ( -15.661 -5.834 4.837) 17.399 5.776 ( 1.762 -4.808 -5.153) 7.265 6.104 ( -5.760 5.849 -2.917) 8.712 6.190 ( -0.455 -3.835 -0.861) 3.956 6.321 ( -6.790 3.604 2.904) 8.218 6.480 ( -7.160 6.515 1.970) 9.879 6.631 ( -8.188 -4.329 2.744) 9.660 6.763 ( -4.943 -1.708 -0.901) 5.307 7.092 ( -14.004 -12.956 -1.484) 19.136 7.361 ( -15.338 1.044 9.217) 17.925 7.668 ( -18.205 -6.241 -12.626) 23.017 7.672 ( -15.267 -6.053 0.700) 16.438 8.400 ( 10.901 3.774 8.240) 14.177 8.653 ( -30.241 -3.102 3.048) 30.552 8.785 ( 2.307 4.242 9.503) 10.659 9.183 ( 12.115 -1.232 -13.496) 18.178 9.617 ( -1.400 1.095 -1.923) 2.619 9.723 ( 13.005 1.036 -8.246) 15.434 10.396 ( -16.640 -3.113 -1.526) 16.997 10.679 ( 13.573 3.922 4.405) 14.799 11.220 ( -5.400 -3.514 3.366) 7.269 11.538 ( 9.226 4.288 7.559) 12.674 11.860 ( 2.214 -1.287 -3.648) 4.457 12.825 ( 14.421 3.187 -1.750) 14.872 13.012 ( 5.734 -0.085 0.038) 5.735 13.802 ( 5.663 2.106 1.082) 6.138 14.064 ( 13.480 -0.100 1.229) 13.536 14.224 ( 3.533 2.403 0.657) 4.323 16.776 ( -17.724 -3.802 -3.058) 18.384 16.855 ( -19.379 -0.806 1.038) 19.424 17.427 ( -1.268 1.697 4.565) 5.032 18.412 ( 5.128 -3.215 -3.043) 6.774 19.232 ( 0.282 6.601 -2.499) 7.064 19.345 ( -0.572 -7.989 2.226) 8.313 19.954 ( -0.658 2.948 -1.988) 3.616 20.114 ( 6.986 -0.788 -4.266) 8.223 23.087 ( -32.090 -5.670 -4.123) 32.847 24.717 ( 11.454 2.637 3.552) 12.278 26.387 ( 11.738 1.979 0.308) 11.908 ======================= Grid point 241 (54/58) ======================= q-point: ( 0.20 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.181 ( 6.140 13.014 13.352) 19.630 2.244 ( 7.021 18.903 5.044) 20.786 2.521 ( 7.099 5.326 -11.802) 14.766 2.697 ( 10.543 20.916 -2.881) 23.599 3.297 ( 3.447 4.415 1.342) 5.760 3.408 ( 3.115 6.287 -0.096) 7.017 3.539 ( -0.698 -1.035 6.202) 6.326 3.647 ( 9.243 12.147 1.505) 15.337 3.670 ( -1.819 0.560 -4.408) 4.801 3.718 ( -3.310 -2.684 2.227) 4.808 3.820 ( 8.287 11.729 -0.128) 14.362 4.002 ( 0.636 0.349 -0.135) 0.738 4.142 ( -3.599 -1.916 0.398) 4.097 4.195 ( 1.867 -3.274 -4.210) 5.650 4.355 ( -3.128 -5.325 0.835) 6.232 4.398 ( -0.595 -0.356 1.975) 2.094 4.434 ( 1.193 1.311 -1.531) 2.342 4.535 ( 3.203 4.497 -1.189) 5.648 4.846 ( 1.228 0.655 -1.373) 1.955 4.926 ( -4.000 -2.559 -2.623) 5.425 5.043 ( 11.359 17.563 -1.904) 21.003 5.217 ( -1.982 1.567 -3.095) 3.996 5.398 ( 1.930 -6.268 1.769) 6.793 5.655 ( -0.430 2.259 4.888) 5.402 5.760 ( 3.459 1.538 -3.358) 5.060 5.801 ( -1.452 4.294 1.959) 4.938 6.063 ( -2.330 -2.690 3.580) 5.048 6.250 ( 1.925 4.076 -2.583) 5.195 6.565 ( 6.156 -4.693 8.042) 11.162 6.584 ( 2.256 12.684 1.928) 13.026 6.720 ( 2.348 8.389 -7.634) 11.583 6.910 ( 5.657 9.617 -1.056) 11.207 7.265 ( 7.761 13.873 0.123) 15.897 7.626 ( 8.333 10.193 13.804) 19.076 7.907 ( 5.213 10.222 1.589) 11.584 7.979 ( 6.342 20.590 -12.900) 25.112 8.261 ( 0.840 -4.082 5.658) 7.027 8.722 ( 1.520 -7.999 6.890) 10.666 8.979 ( -5.469 -1.353 -15.229) 16.238 9.116 ( 3.229 7.023 -1.943) 7.970 9.512 ( -3.294 -5.481 -2.705) 6.943 9.704 ( 4.552 9.454 -0.652) 10.513 10.443 ( -7.097 -14.589 2.863) 16.474 10.627 ( 5.046 10.038 0.971) 11.276 11.252 ( -2.106 0.729 12.175) 12.377 11.451 ( 1.120 -3.020 -6.204) 6.990 11.817 ( -1.064 -1.723 -0.877) 2.207 12.558 ( -9.284 -14.610 -1.449) 17.370 12.909 ( -2.647 -4.804 -0.007) 5.486 13.745 ( -0.226 -3.132 0.438) 3.170 13.880 ( -4.728 -5.452 2.080) 7.510 14.193 ( -1.042 -0.724 0.808) 1.505 16.853 ( 1.995 0.610 -2.116) 2.971 17.326 ( 11.275 20.199 2.807) 23.302 17.481 ( 4.074 1.621 -1.027) 4.503 18.290 ( -3.882 -3.047 -2.513) 5.538 19.231 ( -8.656 0.476 3.193) 9.238 19.291 ( 4.770 -4.302 -0.335) 6.432 19.922 ( -0.380 -5.882 0.795) 5.948 20.040 ( -2.367 0.400 -4.868) 5.428 23.580 ( 13.562 23.326 -2.883) 27.135 24.566 ( -3.668 -6.547 1.787) 7.714 26.175 ( -6.599 -11.571 0.157) 13.321 ======================= Grid point 242 (55/58) ======================= q-point: ( 0.30 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.367 ( 2.751 11.440 12.232) 16.972 2.521 ( 1.289 17.229 -1.551) 17.347 2.712 ( 9.404 2.818 -5.431) 11.219 3.019 ( -2.243 26.432 -0.553) 26.533 3.314 ( -3.670 3.689 2.392) 5.727 3.346 ( -8.571 -5.609 9.391) 13.896 3.574 ( 0.042 0.663 -0.056) 0.666 3.591 ( -1.149 -2.536 -4.956) 5.685 3.723 ( 7.494 0.013 -4.321) 8.651 3.850 ( 7.737 1.871 1.364) 8.076 3.946 ( -2.996 -4.346 -4.401) 6.872 4.012 ( -1.894 -4.609 -0.197) 4.987 4.079 ( 3.076 1.978 2.368) 4.356 4.225 ( 0.665 -0.914 -0.851) 1.415 4.324 ( 1.425 7.853 0.650) 8.008 4.365 ( 0.594 -2.589 0.890) 2.801 4.509 ( 0.197 1.184 1.111) 1.636 4.663 ( 5.045 2.580 -4.338) 7.136 4.822 ( -4.753 4.256 -1.186) 6.489 4.975 ( 8.845 3.423 1.839) 9.661 5.211 ( -2.187 5.991 -1.276) 6.504 5.357 ( 1.586 -8.363 2.207) 8.793 5.434 ( 14.296 8.926 -2.544) 17.045 5.596 ( -10.525 -7.762 -0.650) 13.094 5.656 ( 1.529 -1.600 -1.858) 2.890 5.897 ( 5.360 0.891 -4.012) 6.754 6.060 ( -4.777 8.068 9.477) 13.331 6.272 ( -1.266 -0.872 -0.907) 1.785 6.515 ( -7.169 -0.280 0.379) 7.184 6.707 ( 9.489 1.390 5.371) 10.992 6.898 ( -6.543 23.655 -4.758) 25.000 7.058 ( 3.677 3.374 0.388) 5.006 7.660 ( 14.186 3.843 0.493) 14.705 7.762 ( 8.508 -3.514 8.618) 12.610 7.963 ( 5.138 3.090 10.442) 12.041 8.213 ( -0.528 15.399 -5.301) 16.294 8.526 ( 13.288 15.941 -2.448) 20.897 8.697 ( 3.352 -4.277 -5.090) 7.446 8.865 ( -6.786 -2.862 -9.300) 11.863 8.897 ( -12.018 -16.423 -6.706) 21.427 9.516 ( 1.567 -1.549 0.638) 2.293 9.976 ( 2.794 16.246 1.283) 16.534 10.192 ( -5.604 -3.774 1.234) 6.868 10.749 ( 0.404 4.585 4.673) 6.559 11.164 ( -1.803 -7.216 9.361) 11.957 11.540 ( 6.258 4.397 -5.964) 9.699 11.788 ( 0.605 -3.167 -0.026) 3.224 12.240 ( -9.789 -13.575 -0.888) 16.760 12.836 ( -0.822 -3.482 0.037) 3.578 13.729 ( 0.345 -0.726 -0.651) 1.034 13.775 ( -2.726 -2.928 2.793) 4.879 14.176 ( -1.464 1.588 0.977) 2.371 16.879 ( 0.691 0.097 -2.220) 2.327 17.492 ( 1.043 2.696 -0.347) 2.911 17.658 ( 4.008 6.032 -3.126) 7.888 18.282 ( 3.187 4.240 -0.410) 5.320 19.062 ( -7.396 -4.198 4.916) 9.823 19.318 ( 4.533 -6.527 0.940) 8.002 19.873 ( -2.398 0.622 -2.200) 3.313 20.010 ( -0.157 -1.627 -1.042) 1.939 24.000 ( 11.385 16.250 -1.362) 19.889 24.447 ( -5.031 -3.228 0.391) 5.990 25.956 ( -4.823 -10.224 -0.040) 11.305 ======================= Grid point 243 (56/58) ======================= q-point: ( 0.40 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.494 ( -0.410 8.398 5.357) 9.970 2.613 ( -7.437 10.854 -1.196) 13.212 2.796 ( -2.764 -3.482 1.943) 4.852 3.127 ( -13.117 23.848 0.735) 27.227 3.239 ( 0.715 3.065 5.466) 6.307 3.299 ( -0.967 3.348 3.141) 4.692 3.547 ( -3.770 2.388 -4.415) 6.278 3.587 ( 0.668 0.472 0.138) 0.830 3.810 ( 5.309 -0.996 -2.981) 6.170 3.825 ( -2.355 -7.123 -4.069) 8.534 3.936 ( 0.020 -3.714 -0.263) 3.724 3.997 ( 4.903 -1.145 1.168) 5.169 4.136 ( -4.037 -1.265 -1.486) 4.484 4.253 ( 9.729 -3.614 3.060) 10.820 4.321 ( -4.556 -1.666 -0.480) 4.875 4.379 ( 4.124 -0.802 -1.580) 4.488 4.509 ( -3.209 5.866 -1.310) 6.813 4.716 ( -3.923 -0.675 -0.634) 4.031 4.844 ( 1.883 3.434 -1.734) 4.283 5.109 ( 0.181 5.507 6.333) 8.395 5.220 ( -6.351 -7.220 -1.387) 9.715 5.303 ( 1.261 -6.026 0.884) 6.220 5.393 ( 0.643 8.396 0.168) 8.422 5.599 ( 5.723 -4.600 -7.562) 10.540 5.808 ( 5.372 -1.297 1.481) 5.721 5.858 ( -5.571 -6.622 -2.648) 9.049 6.066 ( -2.394 11.625 6.790) 13.674 6.256 ( 2.145 -1.152 -0.916) 2.601 6.414 ( -5.295 3.330 0.901) 6.319 6.843 ( 1.827 1.544 3.139) 3.947 6.948 ( -14.835 22.335 -4.281) 27.153 7.128 ( 4.289 -4.518 0.903) 6.294 7.578 ( 2.024 -4.910 9.456) 10.845 7.999 ( -7.224 2.168 16.989) 18.588 8.162 ( 7.106 -1.409 -6.754) 9.904 8.389 ( 1.555 5.518 -5.446) 7.908 8.423 ( 3.828 -10.940 0.296) 11.594 8.686 ( -9.527 -2.852 -5.228) 11.235 8.791 ( -3.963 5.567 -5.456) 8.744 8.843 ( 7.745 2.973 -13.838) 16.134 9.517 ( 5.867 -8.805 1.205) 10.649 9.943 ( -1.830 1.372 1.033) 2.510 10.249 ( -12.029 18.331 2.976) 22.126 10.780 ( 0.761 3.146 3.262) 4.596 11.097 ( 3.674 -8.131 7.913) 11.926 11.676 ( 3.222 -0.252 -1.346) 3.501 11.750 ( -2.981 -2.381 -2.101) 4.355 12.053 ( 5.211 -6.547 -1.290) 8.466 12.811 ( 1.128 -2.040 0.151) 2.336 13.711 ( -1.808 0.028 2.117) 2.784 13.753 ( 2.254 -1.011 -0.079) 2.472 14.173 ( -1.270 2.551 0.813) 2.964 16.880 ( -0.554 0.067 -1.517) 1.616 17.504 ( -2.603 2.718 -2.164) 4.341 17.705 ( 0.890 -1.069 -3.076) 3.375 18.372 ( -3.988 6.626 0.825) 7.778 18.969 ( 4.670 -4.931 3.598) 7.686 19.320 ( 3.768 -7.286 1.802) 8.399 19.844 ( -3.207 3.675 -1.771) 5.189 20.008 ( 1.737 -1.713 -0.738) 2.549 24.268 ( -0.871 3.278 -0.391) 3.414 24.309 ( -3.077 3.544 -0.434) 4.713 25.852 ( 3.239 -5.671 -0.117) 6.532 ======================= Grid point 245 (57/58) ======================= q-point: (-0.50 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.434 ( -11.631 -1.962 7.964) 14.232 2.537 ( -12.110 8.326 -0.998) 14.730 2.625 ( -8.694 -2.179 -1.085) 9.028 3.028 ( -21.643 15.339 -1.320) 26.561 3.327 ( -0.925 3.857 1.726) 4.326 3.388 ( 8.855 2.031 6.047) 10.913 3.526 ( -1.107 3.146 -0.973) 3.474 3.590 ( 1.205 -2.450 -0.477) 2.771 3.724 ( -1.733 -5.932 -4.138) 7.437 3.876 ( -2.647 -5.809 -1.226) 6.500 3.914 ( 1.954 3.127 -0.844) 3.782 4.001 ( -1.712 -3.027 -0.604) 3.530 4.088 ( 5.502 -0.115 1.418) 5.683 4.244 ( -3.066 -2.028 -2.406) 4.394 4.322 ( -5.496 2.419 0.856) 6.065 4.370 ( 0.568 -1.834 0.741) 2.058 4.525 ( -2.604 -1.951 0.575) 3.304 4.634 ( -1.746 0.205 -2.578) 3.120 4.826 ( -5.019 4.161 -1.326) 6.653 4.998 ( -5.908 -6.194 -1.456) 8.683 5.170 ( -1.524 6.417 3.506) 7.470 5.299 ( 3.836 -1.769 4.429) 6.121 5.453 ( -14.534 -6.002 -3.835) 16.186 5.622 ( 7.297 1.684 0.583) 7.511 5.710 ( 7.632 -5.276 -6.476) 11.315 5.819 ( -5.459 1.979 2.082) 6.169 6.122 ( -4.283 3.111 3.684) 6.449 6.295 ( 0.992 -1.354 -3.985) 4.324 6.433 ( 2.651 7.284 8.073) 11.192 6.766 ( -4.572 -7.874 -0.248) 9.109 6.883 ( -16.078 18.363 -1.736) 24.469 7.074 ( -6.478 -0.675 -2.688) 7.046 7.638 ( -11.232 -10.742 10.414) 18.708 7.753 ( 1.852 -7.218 -0.861) 7.502 7.932 ( -7.952 -0.591 11.412) 13.922 8.379 ( -16.686 -6.632 -11.457) 21.299 8.426 ( -9.591 5.428 -1.282) 11.094 8.578 ( -4.019 6.179 5.055) 8.937 8.923 ( 21.058 -0.686 -7.363) 22.319 8.949 ( 5.677 -2.895 -14.476) 15.816 9.523 ( 0.036 -2.815 0.090) 2.816 9.961 ( -15.132 6.869 2.785) 16.850 10.174 ( 5.867 4.387 2.759) 7.828 10.780 ( -4.892 0.002 1.893) 5.246 11.157 ( 8.534 -1.836 10.076) 13.331 11.542 ( -8.449 -3.365 -6.124) 10.964 11.772 ( 3.450 -0.782 1.179) 3.729 12.254 ( 16.721 0.442 -2.056) 16.853 12.835 ( 3.369 -0.945 0.143) 3.501 13.703 ( 0.265 1.362 1.956) 2.398 13.798 ( 4.056 -0.962 0.380) 4.186 14.181 ( -0.357 1.666 0.559) 1.793 16.867 ( -1.231 0.555 -1.196) 1.804 17.475 ( -2.859 1.709 0.919) 3.456 17.651 ( -8.949 0.282 -2.026) 9.180 18.292 ( -3.707 -1.557 -1.463) 4.279 19.103 ( 9.160 2.148 1.393) 9.511 19.302 ( 2.282 -7.027 2.367) 7.758 19.848 ( -0.407 4.004 -0.095) 4.026 20.028 ( 2.275 -1.690 -2.583) 3.834 24.002 ( -19.848 -1.893 -1.503) 19.994 24.445 ( 5.316 2.952 0.583) 6.108 25.955 ( 11.225 -0.869 0.031) 11.259 ======================= Grid point 253 (58/58) ======================= q-point: ( 0.30 0.30 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.584 ( 2.034 8.079 7.433) 11.165 2.724 ( 4.643 2.065 -0.977) 5.175 2.760 ( 1.261 2.631 -0.376) 2.942 3.252 ( -2.360 -1.964 7.525) 8.127 3.295 ( -1.239 -1.992 4.650) 5.208 3.520 ( 9.892 17.265 -0.637) 19.908 3.594 ( 2.037 3.577 -1.066) 4.252 3.652 ( 1.424 4.447 -3.780) 6.007 3.730 ( 3.792 1.172 -4.305) 5.856 3.780 ( -4.543 -6.751 -1.904) 8.357 3.863 ( 0.601 -4.969 0.641) 5.046 3.900 ( -6.539 -3.535 -3.941) 8.413 4.096 ( 3.245 1.891 3.814) 5.352 4.191 ( -4.675 -3.049 0.725) 5.628 4.311 ( 1.222 -0.471 -0.236) 1.331 4.393 ( -4.105 -4.837 -3.589) 7.289 4.519 ( -0.265 -1.351 -0.380) 1.428 4.795 ( 8.767 12.240 0.073) 15.056 4.912 ( -0.071 3.092 -1.114) 3.287 5.115 ( 0.694 7.843 0.001) 7.874 5.149 ( -1.640 -8.247 6.315) 10.516 5.274 ( 2.381 -4.497 -3.402) 6.121 5.496 ( -2.403 3.224 -2.538) 4.755 5.590 ( -4.532 -0.144 -2.035) 4.970 5.627 ( 5.909 2.078 -1.666) 6.482 5.856 ( -1.223 -4.097 -1.880) 4.671 6.191 ( 0.548 2.597 3.918) 4.732 6.231 ( -1.375 -1.426 0.676) 2.093 6.500 ( 1.939 0.195 4.353) 4.769 6.811 ( 3.259 8.403 1.130) 9.083 7.022 ( -2.558 -5.475 2.314) 6.471 7.322 ( 3.932 8.559 3.603) 10.084 7.586 ( -0.171 -0.943 -2.115) 2.322 7.872 ( 10.773 14.872 -1.411) 18.418 8.069 ( 1.735 4.338 18.095) 18.688 8.355 ( -12.851 -19.776 -4.004) 23.922 8.502 ( 0.029 5.233 -2.035) 5.614 8.637 ( 3.208 -4.766 -5.667) 8.069 8.819 ( -1.873 -0.174 -20.262) 20.349 8.953 ( 8.922 16.746 -1.099) 19.007 9.373 ( -7.207 -12.178 0.979) 14.184 9.963 ( -1.589 -3.172 0.950) 3.673 10.501 ( 11.992 18.589 3.838) 22.452 10.822 ( -1.991 2.292 4.655) 5.557 10.955 ( -5.161 -12.470 5.575) 14.602 11.645 ( 1.213 3.631 -1.127) 3.990 11.756 ( 2.957 2.449 -0.907) 3.945 11.974 ( -7.506 -11.774 -1.991) 14.104 12.791 ( -0.612 -1.089 0.201) 1.265 13.718 ( 1.032 -0.135 1.135) 1.539 13.737 ( -1.713 -1.113 0.875) 2.222 14.201 ( 0.355 0.719 1.357) 1.576 16.883 ( 0.267 0.221 -2.738) 2.759 17.554 ( 2.695 3.672 -2.531) 5.211 17.667 ( -2.277 -3.225 -4.175) 5.747 18.487 ( 8.210 13.614 2.501) 16.094 18.867 ( -8.502 -13.328 3.800) 16.259 19.247 ( -0.412 -1.016 1.458) 1.824 19.904 ( 1.827 2.087 -0.944) 2.930 19.973 ( -1.687 -2.005 -1.020) 2.813 24.265 ( 5.313 9.368 -0.597) 10.786 24.388 ( -1.778 -3.246 -0.127) 3.703 25.789 ( -2.938 -5.107 -0.248) 5.897 =================== 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 3/31500 10.0 1332.734 1332.734 988.527 0.000 -0.000 0.000 3/31500 20.0 461.342 461.342 405.367 0.000 -0.000 -0.000 3/31500 30.0 168.971 168.971 151.760 0.000 -0.000 -0.000 3/31500 40.0 86.134 86.134 77.212 -0.000 -0.000 -0.000 3/31500 50.0 53.868 53.868 47.654 -0.000 -0.000 -0.000 3/31500 60.0 38.114 38.114 33.243 -0.000 -0.000 -0.000 3/31500 70.0 29.181 29.181 25.143 -0.000 -0.000 -0.000 3/31500 80.0 23.554 23.554 20.098 -0.000 -0.000 -0.000 3/31500 90.0 19.728 19.728 16.705 -0.000 -0.000 -0.000 3/31500 100.0 16.973 16.973 14.287 -0.000 -0.000 -0.000 3/31500 110.0 14.898 14.898 12.483 -0.000 -0.000 -0.000 3/31500 120.0 13.281 13.281 11.088 -0.000 -0.000 -0.000 3/31500 130.0 11.986 11.986 9.979 -0.000 -0.000 -0.000 3/31500 140.0 10.925 10.925 9.075 -0.000 -0.000 -0.000 3/31500 150.0 10.039 10.039 8.324 -0.000 -0.000 -0.000 3/31500 160.0 9.288 9.288 7.691 -0.000 -0.000 -0.000 3/31500 170.0 8.644 8.644 7.149 -0.000 -0.000 -0.000 3/31500 180.0 8.085 8.085 6.680 -0.000 -0.000 -0.000 3/31500 190.0 7.595 7.595 6.270 -0.000 -0.000 -0.000 3/31500 200.0 7.162 7.162 5.908 -0.000 -0.000 -0.000 3/31500 210.0 6.777 6.777 5.587 -0.000 -0.000 -0.000 3/31500 220.0 6.432 6.432 5.299 -0.000 -0.000 -0.000 3/31500 230.0 6.121 6.121 5.040 -0.000 -0.000 -0.000 3/31500 240.0 5.839 5.839 4.806 -0.000 -0.000 -0.000 3/31500 250.0 5.583 5.583 4.593 -0.000 -0.000 -0.000 3/31500 260.0 5.348 5.348 4.398 -0.000 -0.000 -0.000 3/31500 270.0 5.133 5.133 4.220 -0.000 -0.000 -0.000 3/31500 280.0 4.935 4.935 4.056 -0.000 -0.000 -0.000 3/31500 290.0 4.752 4.752 3.904 -0.000 -0.000 -0.000 3/31500 300.0 4.582 4.582 3.763 -0.000 -0.000 -0.000 3/31500 310.0 4.425 4.425 3.633 -0.000 -0.000 -0.000 3/31500 320.0 4.278 4.278 3.511 -0.000 -0.000 -0.000 3/31500 330.0 4.140 4.140 3.398 -0.000 -0.000 -0.000 3/31500 340.0 4.012 4.012 3.291 -0.000 -0.000 -0.000 3/31500 350.0 3.891 3.891 3.191 -0.000 -0.000 -0.000 3/31500 360.0 3.777 3.777 3.097 -0.000 -0.000 -0.000 3/31500 370.0 3.670 3.670 3.009 -0.000 -0.000 -0.000 3/31500 380.0 3.569 3.569 2.926 -0.000 -0.000 -0.000 3/31500 390.0 3.474 3.474 2.847 -0.000 -0.000 -0.000 3/31500 400.0 3.383 3.383 2.772 -0.000 -0.000 -0.000 3/31500 410.0 3.297 3.297 2.701 -0.000 -0.000 -0.000 3/31500 420.0 3.216 3.216 2.634 -0.000 -0.000 -0.000 3/31500 430.0 3.138 3.138 2.570 -0.000 -0.000 -0.000 3/31500 440.0 3.065 3.065 2.510 -0.000 -0.000 -0.000 3/31500 450.0 2.994 2.994 2.452 -0.000 -0.000 -0.000 3/31500 460.0 2.927 2.927 2.396 -0.000 -0.000 -0.000 3/31500 470.0 2.863 2.863 2.344 -0.000 -0.000 -0.000 3/31500 480.0 2.802 2.802 2.293 -0.000 -0.000 -0.000 3/31500 490.0 2.743 2.743 2.245 -0.000 -0.000 -0.000 3/31500 500.0 2.687 2.687 2.198 -0.000 -0.000 -0.000 3/31500 510.0 2.633 2.633 2.154 -0.000 -0.000 -0.000 3/31500 520.0 2.581 2.581 2.111 -0.000 -0.000 -0.000 3/31500 530.0 2.531 2.531 2.070 -0.000 -0.000 -0.000 3/31500 540.0 2.483 2.483 2.031 -0.000 -0.000 -0.000 3/31500 550.0 2.437 2.437 1.993 -0.000 -0.000 -0.000 3/31500 560.0 2.392 2.392 1.956 -0.000 -0.000 -0.000 3/31500 570.0 2.350 2.350 1.921 -0.000 -0.000 -0.000 3/31500 580.0 2.308 2.308 1.887 -0.000 -0.000 -0.000 3/31500 590.0 2.268 2.268 1.855 -0.000 -0.000 -0.000 3/31500 600.0 2.230 2.230 1.823 -0.000 -0.000 -0.000 3/31500 610.0 2.193 2.193 1.792 -0.000 -0.000 -0.000 3/31500 620.0 2.157 2.157 1.763 -0.000 -0.000 -0.000 3/31500 630.0 2.122 2.122 1.734 -0.000 -0.000 -0.000 3/31500 640.0 2.088 2.088 1.707 -0.000 -0.000 -0.000 3/31500 650.0 2.056 2.056 1.680 -0.000 -0.000 -0.000 3/31500 660.0 2.024 2.024 1.654 -0.000 -0.000 -0.000 3/31500 670.0 1.993 1.993 1.629 -0.000 -0.000 -0.000 3/31500 680.0 1.964 1.964 1.604 -0.000 -0.000 -0.000 3/31500 690.0 1.935 1.935 1.581 -0.000 -0.000 -0.000 3/31500 700.0 1.907 1.907 1.558 -0.000 -0.000 -0.000 3/31500 710.0 1.880 1.880 1.536 -0.000 -0.000 -0.000 3/31500 720.0 1.853 1.853 1.514 -0.000 -0.000 -0.000 3/31500 730.0 1.827 1.827 1.493 -0.000 -0.000 -0.000 3/31500 740.0 1.802 1.802 1.472 -0.000 -0.000 -0.000 3/31500 750.0 1.778 1.778 1.452 -0.000 -0.000 -0.000 3/31500 760.0 1.755 1.755 1.433 -0.000 -0.000 -0.000 3/31500 770.0 1.731 1.731 1.414 -0.000 -0.000 -0.000 3/31500 780.0 1.709 1.709 1.396 -0.000 -0.000 -0.000 3/31500 790.0 1.687 1.687 1.378 -0.000 -0.000 -0.000 3/31500 800.0 1.666 1.666 1.360 -0.000 -0.000 -0.000 3/31500 810.0 1.645 1.645 1.343 -0.000 -0.000 -0.000 3/31500 820.0 1.625 1.625 1.327 -0.000 -0.000 -0.000 3/31500 830.0 1.605 1.605 1.311 -0.000 -0.000 -0.000 3/31500 840.0 1.586 1.586 1.295 -0.000 -0.000 -0.000 3/31500 850.0 1.567 1.567 1.280 -0.000 -0.000 -0.000 3/31500 860.0 1.549 1.549 1.265 -0.000 -0.000 -0.000 3/31500 870.0 1.531 1.531 1.250 -0.000 -0.000 -0.000 3/31500 880.0 1.513 1.513 1.235 -0.000 -0.000 -0.000 3/31500 890.0 1.496 1.496 1.221 -0.000 -0.000 -0.000 3/31500 900.0 1.479 1.479 1.208 -0.000 -0.000 -0.000 3/31500 910.0 1.463 1.463 1.194 -0.000 -0.000 -0.000 3/31500 920.0 1.447 1.447 1.181 -0.000 -0.000 -0.000 3/31500 930.0 1.431 1.431 1.168 -0.000 -0.000 -0.000 3/31500 940.0 1.416 1.416 1.156 -0.000 -0.000 -0.000 3/31500 950.0 1.401 1.401 1.144 -0.000 -0.000 -0.000 3/31500 960.0 1.386 1.386 1.132 -0.000 -0.000 -0.000 3/31500 970.0 1.372 1.372 1.120 -0.000 -0.000 -0.000 3/31500 980.0 1.358 1.358 1.108 -0.000 -0.000 -0.000 3/31500 990.0 1.344 1.344 1.097 -0.000 -0.000 -0.000 3/31500 1000.0 1.330 1.330 1.086 -0.000 -0.000 -0.000 3/31500 Thermal conductivity related properties were written into "kappa-m10105.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:37:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|