----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:51:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmc2_1 (36) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.389919999999999 -3.686780554999999 0.000000000000000 b 5.389919999999999 3.686780554999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.878797940000000 Atomic positions (fractional): *1 Rb 0.19413573404701 0.48061106624524 0.25509688503515 85.468 2 Rb 0.48061106624524 0.19413573404701 0.75509688503515 85.468 3 Rb 0.80586426595299 0.51938893375476 0.75509688503515 85.468 4 Rb 0.51938893375476 0.80586426595299 0.25509688503515 85.468 *5 Zr 0.08741524424664 0.91258475575336 0.73663111497797 91.224 6 Zr 0.91258475575336 0.08741524424664 0.23663111497797 91.224 *7 O 0.11529257169295 0.13296588378937 0.49278787932595 15.999 8 O 0.13296588378937 0.11529257169295 0.99278787932595 15.999 *9 O 0.34582839372302 0.65417160627698 0.70759937629982 15.999 10 O 0.65417160627698 0.34582839372302 0.20759937629982 15.999 11 O 0.88470742830705 0.86703411621063 0.99278787932595 15.999 12 O 0.86703411621063 0.88470742830705 0.49278787932595 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.779839999999998 0.000000000000000 0.000000000000000 b 0.000000000000000 7.373561109999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.878797940000000 Atomic positions (fractional): *1 Rb 0.33737340014612 0.14323766609912 0.25509688503515 85.468 > 1 2 Rb 0.33737340014612 0.85676233390088 0.75509688503515 85.468 > 2 3 Rb 0.66262659985387 0.85676233390088 0.75509688503515 85.468 > 3 4 Rb 0.66262659985387 0.14323766609912 0.25509688503515 85.468 > 4 5 Rb 0.83737340014613 0.64323766609912 0.25509688503515 85.468 > 1 6 Rb 0.83737340014613 0.35676233390088 0.75509688503515 85.468 > 2 7 Rb 0.16262659985388 0.35676233390088 0.75509688503515 85.468 > 3 8 Rb 0.16262659985388 0.64323766609912 0.25509688503515 85.468 > 4 *9 Zr 0.50000000000000 0.41258475575336 0.73663111497797 91.224 > 5 10 Zr 0.50000000000000 0.58741524424664 0.23663111497797 91.224 > 6 11 Zr 0.00000000000000 0.91258475575336 0.73663111497797 91.224 > 5 12 Zr 0.00000000000000 0.08741524424664 0.23663111497797 91.224 > 6 *13 O 0.12412922774116 0.00883665604821 0.49278787932595 15.999 > 7 14 O 0.12412922774116 0.99116334395179 0.99278787932595 15.999 > 8 *15 O 0.50000000000000 0.15417160627698 0.70759937629982 15.999 > 9 16 O 0.50000000000000 0.84582839372302 0.20759937629982 15.999 > 10 17 O 0.87587077225884 0.99116334395179 0.99278787932595 15.999 > 11 18 O 0.87587077225884 0.00883665604821 0.49278787932595 15.999 > 12 19 O 0.62412922774116 0.50883665604821 0.49278787932595 15.999 > 7 20 O 0.62412922774116 0.49116334395179 0.99278787932595 15.999 > 8 21 O 0.00000000000000 0.65417160627698 0.70759937629982 15.999 > 9 22 O 0.00000000000000 0.34582839372302 0.20759937629982 15.999 > 10 23 O 0.37587077225884 0.49116334395179 0.99278787932595 15.999 > 11 24 O 0.37587077225884 0.50883665604821 0.49278787932595 15.999 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.779839999999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.747122219999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.757595880000000 Atomic positions (fractional): *1 Rb 0.33737340014612 0.07161883304956 0.12754844251758 85.468 > 1 2 Rb 0.33737340014612 0.57161883304956 0.12754844251758 85.468 > 1 3 Rb 0.33737340014612 0.07161883304956 0.62754844251758 85.468 > 1 4 Rb 0.33737340014612 0.57161883304956 0.62754844251758 85.468 > 1 5 Rb 0.33737340014612 0.42838116695044 0.37754844251758 85.468 > 2 6 Rb 0.33737340014612 0.92838116695044 0.37754844251758 85.468 > 2 7 Rb 0.33737340014612 0.42838116695044 0.87754844251758 85.468 > 2 8 Rb 0.33737340014612 0.92838116695044 0.87754844251758 85.468 > 2 9 Rb 0.66262659985387 0.42838116695044 0.37754844251758 85.468 > 3 10 Rb 0.66262659985387 0.92838116695044 0.37754844251758 85.468 > 3 11 Rb 0.66262659985387 0.42838116695044 0.87754844251758 85.468 > 3 12 Rb 0.66262659985387 0.92838116695044 0.87754844251758 85.468 > 3 13 Rb 0.66262659985387 0.07161883304956 0.12754844251758 85.468 > 4 14 Rb 0.66262659985387 0.57161883304956 0.12754844251758 85.468 > 4 15 Rb 0.66262659985387 0.07161883304956 0.62754844251758 85.468 > 4 16 Rb 0.66262659985387 0.57161883304956 0.62754844251758 85.468 > 4 17 Rb 0.83737340014613 0.32161883304956 0.12754844251758 85.468 > 1 18 Rb 0.83737340014613 0.82161883304956 0.12754844251758 85.468 > 1 19 Rb 0.83737340014613 0.32161883304956 0.62754844251758 85.468 > 1 20 Rb 0.83737340014613 0.82161883304956 0.62754844251758 85.468 > 1 21 Rb 0.83737340014613 0.17838116695044 0.37754844251758 85.468 > 2 22 Rb 0.83737340014613 0.67838116695044 0.37754844251758 85.468 > 2 23 Rb 0.83737340014613 0.17838116695044 0.87754844251758 85.468 > 2 24 Rb 0.83737340014613 0.67838116695044 0.87754844251758 85.468 > 2 25 Rb 0.16262659985388 0.17838116695044 0.37754844251758 85.468 > 3 26 Rb 0.16262659985388 0.67838116695044 0.37754844251758 85.468 > 3 27 Rb 0.16262659985388 0.17838116695044 0.87754844251758 85.468 > 3 28 Rb 0.16262659985388 0.67838116695044 0.87754844251758 85.468 > 3 29 Rb 0.16262659985388 0.32161883304956 0.12754844251758 85.468 > 4 30 Rb 0.16262659985388 0.82161883304956 0.12754844251758 85.468 > 4 31 Rb 0.16262659985388 0.32161883304956 0.62754844251758 85.468 > 4 32 Rb 0.16262659985388 0.82161883304956 0.62754844251758 85.468 > 4 *33 Zr 0.50000000000000 0.20629237787668 0.36831555748899 91.224 > 5 34 Zr 0.50000000000000 0.70629237787668 0.36831555748899 91.224 > 5 35 Zr 0.50000000000000 0.20629237787668 0.86831555748899 91.224 > 5 36 Zr 0.50000000000000 0.70629237787668 0.86831555748899 91.224 > 5 37 Zr 0.50000000000000 0.29370762212332 0.11831555748899 91.224 > 6 38 Zr 0.50000000000000 0.79370762212332 0.11831555748899 91.224 > 6 39 Zr 0.50000000000000 0.29370762212332 0.61831555748899 91.224 > 6 40 Zr 0.50000000000000 0.79370762212332 0.61831555748899 91.224 > 6 41 Zr 0.00000000000000 0.45629237787668 0.36831555748899 91.224 > 5 42 Zr 0.00000000000000 0.95629237787668 0.36831555748899 91.224 > 5 43 Zr 0.00000000000000 0.45629237787668 0.86831555748899 91.224 > 5 44 Zr 0.00000000000000 0.95629237787668 0.86831555748899 91.224 > 5 45 Zr 0.00000000000000 0.04370762212332 0.11831555748899 91.224 > 6 46 Zr 0.00000000000000 0.54370762212332 0.11831555748899 91.224 > 6 47 Zr 0.00000000000000 0.04370762212332 0.61831555748899 91.224 > 6 48 Zr 0.00000000000000 0.54370762212332 0.61831555748899 91.224 > 6 *49 O 0.12412922774116 0.00441832802410 0.24639393966297 15.999 > 7 50 O 0.12412922774116 0.50441832802410 0.24639393966297 15.999 > 7 51 O 0.12412922774116 0.00441832802410 0.74639393966297 15.999 > 7 52 O 0.12412922774116 0.50441832802410 0.74639393966297 15.999 > 7 53 O 0.12412922774116 0.49558167197590 0.49639393966297 15.999 > 8 54 O 0.12412922774116 0.99558167197590 0.49639393966297 15.999 > 8 55 O 0.12412922774116 0.49558167197590 0.99639393966297 15.999 > 8 56 O 0.12412922774116 0.99558167197590 0.99639393966297 15.999 > 8 *57 O 0.50000000000000 0.07708580313849 0.35379968814991 15.999 > 9 58 O 0.50000000000000 0.57708580313849 0.35379968814991 15.999 > 9 59 O 0.50000000000000 0.07708580313849 0.85379968814991 15.999 > 9 60 O 0.50000000000000 0.57708580313849 0.85379968814991 15.999 > 9 61 O 0.50000000000000 0.42291419686151 0.10379968814991 15.999 > 10 62 O 0.50000000000000 0.92291419686151 0.10379968814991 15.999 > 10 63 O 0.50000000000000 0.42291419686151 0.60379968814991 15.999 > 10 64 O 0.50000000000000 0.92291419686151 0.60379968814991 15.999 > 10 65 O 0.87587077225884 0.49558167197590 0.49639393966297 15.999 > 11 66 O 0.87587077225884 0.99558167197590 0.49639393966297 15.999 > 11 67 O 0.87587077225884 0.49558167197590 0.99639393966297 15.999 > 11 68 O 0.87587077225884 0.99558167197590 0.99639393966297 15.999 > 11 69 O 0.87587077225884 0.00441832802410 0.24639393966297 15.999 > 12 70 O 0.87587077225884 0.50441832802410 0.24639393966297 15.999 > 12 71 O 0.87587077225884 0.00441832802410 0.74639393966297 15.999 > 12 72 O 0.87587077225884 0.50441832802410 0.74639393966297 15.999 > 12 73 O 0.62412922774116 0.25441832802410 0.24639393966297 15.999 > 7 74 O 0.62412922774116 0.75441832802410 0.24639393966297 15.999 > 7 75 O 0.62412922774116 0.25441832802410 0.74639393966297 15.999 > 7 76 O 0.62412922774116 0.75441832802410 0.74639393966297 15.999 > 7 77 O 0.62412922774116 0.24558167197590 0.49639393966297 15.999 > 8 78 O 0.62412922774116 0.74558167197590 0.49639393966297 15.999 > 8 79 O 0.62412922774116 0.24558167197590 0.99639393966297 15.999 > 8 80 O 0.62412922774116 0.74558167197590 0.99639393966297 15.999 > 8 81 O 0.00000000000000 0.32708580313849 0.35379968814991 15.999 > 9 82 O 0.00000000000000 0.82708580313849 0.35379968814991 15.999 > 9 83 O 0.00000000000000 0.32708580313849 0.85379968814991 15.999 > 9 84 O 0.00000000000000 0.82708580313849 0.85379968814991 15.999 > 9 85 O 0.00000000000000 0.17291419686151 0.10379968814991 15.999 > 10 86 O 0.00000000000000 0.67291419686151 0.10379968814991 15.999 > 10 87 O 0.00000000000000 0.17291419686151 0.60379968814991 15.999 > 10 88 O 0.00000000000000 0.67291419686151 0.60379968814991 15.999 > 10 89 O 0.37587077225884 0.24558167197590 0.49639393966297 15.999 > 11 90 O 0.37587077225884 0.74558167197590 0.49639393966297 15.999 > 11 91 O 0.37587077225884 0.24558167197590 0.99639393966297 15.999 > 11 92 O 0.37587077225884 0.74558167197590 0.99639393966297 15.999 > 11 93 O 0.37587077225884 0.25441832802410 0.24639393966297 15.999 > 12 94 O 0.37587077225884 0.75441832802410 0.24639393966297 15.999 > 12 95 O 0.37587077225884 0.25441832802410 0.74639393966297 15.999 > 12 96 O 0.37587077225884 0.75441832802410 0.74639393966297 15.999 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0743150 0.0000000 0.0000000 0.0000000 3.2521524 0.0000000 0.0000000 0.0000000 3.4536345 -------------------------- Born effective charges -------------------------- 1 Rb 1.3301055 0.1388401 0.0054289 0.0806843 1.3408887 0.0323437 0.0158051 0.0047847 1.1376170 2 Rb 1.3301055 -0.1388401 0.0054289 -0.0806843 1.3408887 -0.0323437 0.0158051 -0.0047847 1.1376170 3 Rb 1.3301055 0.1388401 -0.0054289 0.0806843 1.3408887 -0.0323437 -0.0158051 -0.0047847 1.1376170 4 Rb 1.3301055 -0.1388401 -0.0054289 -0.0806843 1.3408887 0.0323437 -0.0158051 0.0047847 1.1376170 5 Zr 2.8150621 0.0000000 0.0000000 0.0000000 3.0755928 0.0732982 0.0000000 -0.0092909 5.0217720 6 Zr 2.8150621 0.0000000 0.0000000 0.0000000 3.0755928 -0.0732982 0.0000000 0.0092909 5.0217720 7 O -2.0865630 -0.0617977 0.0017822 -0.0542053 -1.2871776 0.5198027 -0.0187712 0.8152813 -2.9973456 8 O -2.0865630 0.0617977 0.0017822 0.0542053 -1.2871776 -0.5198027 -0.0187712 -0.8152813 -2.9973456 9 O -1.3021470 0.0000000 0.0000000 0.0000000 -3.1830150 -0.1422377 0.0000000 -0.0911292 -1.3023147 10 O -1.3021470 0.0000000 0.0000000 0.0000000 -3.1830150 0.1422377 0.0000000 0.0911292 -1.3023147 11 O -2.0865630 -0.0617977 -0.0017822 -0.0542053 -1.2871776 -0.5198027 0.0187712 -0.8152813 -2.9973456 12 O -2.0865630 0.0617977 -0.0017822 0.0542053 -1.2871776 0.5198027 0.0187712 0.8152813 -2.9973456 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 288/288 Permutation basis: 6336/6336 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1348 Number of blocks in projector: 1348 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 320 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 172 Use standard eigh solver. Tree of FC basis block matrices: - (1348, 1320), data: False |-- (172, 168), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (256, 252), data: True |-- (256, 252), data: True |-- (320, 312), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 400 - Time: 1.437 Solver_block: 200 / 400 - Time: 1.439 Solver_block: 300 / 400 - Time: 1.436 Solver_block: 400 / 400 - Time: 1.433 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 5.775 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 288/288 Permutation basis: 6336/6336 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1348 Number of blocks in projector: 1348 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 320 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 172 Use standard eigh solver. Tree of FC basis block matrices: - (1348, 1320), data: False |-- (172, 168), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (256, 252), data: True |-- (256, 252), data: True |-- (320, 312), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:51:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:51:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmc2_1 (36) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.389919999999999 -3.686780554999999 0.000000000000000 b 5.389919999999999 3.686780554999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.878797940000000 Atomic positions (fractional): 1 Rb 0.19413573404701 0.48061106624524 0.25509688503515 85.468 2 Rb 0.48061106624524 0.19413573404701 0.75509688503515 85.468 3 Rb 0.80586426595299 0.51938893375476 0.75509688503515 85.468 4 Rb 0.51938893375476 0.80586426595299 0.25509688503515 85.468 5 Zr 0.08741524424664 0.91258475575336 0.73663111497797 91.224 6 Zr 0.91258475575336 0.08741524424664 0.23663111497797 91.224 7 O 0.11529257169295 0.13296588378937 0.49278787932595 15.999 8 O 0.13296588378937 0.11529257169295 0.99278787932595 15.999 9 O 0.34582839372302 0.65417160627698 0.70759937629982 15.999 10 O 0.65417160627698 0.34582839372302 0.20759937629982 15.999 11 O 0.88470742830705 0.86703411621063 0.99278787932595 15.999 12 O 0.86703411621063 0.88470742830705 0.49278787932595 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.779839999999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.747122219999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.757595880000000 Atomic positions (fractional): 1 Rb 0.33737340014612 0.07161883304956 0.12754844251758 85.468 > 1 2 Rb 0.33737340014612 0.57161883304956 0.12754844251758 85.468 > 1 3 Rb 0.33737340014612 0.07161883304956 0.62754844251758 85.468 > 1 4 Rb 0.33737340014612 0.57161883304956 0.62754844251758 85.468 > 1 5 Rb 0.33737340014612 0.42838116695044 0.37754844251758 85.468 > 5 6 Rb 0.33737340014612 0.92838116695044 0.37754844251758 85.468 > 5 7 Rb 0.33737340014612 0.42838116695044 0.87754844251758 85.468 > 5 8 Rb 0.33737340014612 0.92838116695044 0.87754844251758 85.468 > 5 9 Rb 0.66262659985387 0.42838116695044 0.37754844251758 85.468 > 9 10 Rb 0.66262659985387 0.92838116695044 0.37754844251758 85.468 > 9 11 Rb 0.66262659985387 0.42838116695044 0.87754844251758 85.468 > 9 12 Rb 0.66262659985387 0.92838116695044 0.87754844251758 85.468 > 9 13 Rb 0.66262659985387 0.07161883304956 0.12754844251758 85.468 > 13 14 Rb 0.66262659985387 0.57161883304956 0.12754844251758 85.468 > 13 15 Rb 0.66262659985387 0.07161883304956 0.62754844251758 85.468 > 13 16 Rb 0.66262659985387 0.57161883304956 0.62754844251758 85.468 > 13 17 Rb 0.83737340014613 0.32161883304956 0.12754844251758 85.468 > 1 18 Rb 0.83737340014613 0.82161883304956 0.12754844251758 85.468 > 1 19 Rb 0.83737340014613 0.32161883304956 0.62754844251758 85.468 > 1 20 Rb 0.83737340014613 0.82161883304956 0.62754844251758 85.468 > 1 21 Rb 0.83737340014613 0.17838116695044 0.37754844251758 85.468 > 5 22 Rb 0.83737340014613 0.67838116695044 0.37754844251758 85.468 > 5 23 Rb 0.83737340014613 0.17838116695044 0.87754844251758 85.468 > 5 24 Rb 0.83737340014613 0.67838116695044 0.87754844251758 85.468 > 5 25 Rb 0.16262659985388 0.17838116695044 0.37754844251758 85.468 > 9 26 Rb 0.16262659985388 0.67838116695044 0.37754844251758 85.468 > 9 27 Rb 0.16262659985388 0.17838116695044 0.87754844251758 85.468 > 9 28 Rb 0.16262659985388 0.67838116695044 0.87754844251758 85.468 > 9 29 Rb 0.16262659985388 0.32161883304956 0.12754844251758 85.468 > 13 30 Rb 0.16262659985388 0.82161883304956 0.12754844251758 85.468 > 13 31 Rb 0.16262659985388 0.32161883304956 0.62754844251758 85.468 > 13 32 Rb 0.16262659985388 0.82161883304956 0.62754844251758 85.468 > 13 33 Zr 0.50000000000000 0.20629237787668 0.36831555748899 91.224 > 33 34 Zr 0.50000000000000 0.70629237787668 0.36831555748899 91.224 > 33 35 Zr 0.50000000000000 0.20629237787668 0.86831555748899 91.224 > 33 36 Zr 0.50000000000000 0.70629237787668 0.86831555748899 91.224 > 33 37 Zr 0.50000000000000 0.29370762212332 0.11831555748899 91.224 > 37 38 Zr 0.50000000000000 0.79370762212332 0.11831555748899 91.224 > 37 39 Zr 0.50000000000000 0.29370762212332 0.61831555748899 91.224 > 37 40 Zr 0.50000000000000 0.79370762212332 0.61831555748899 91.224 > 37 41 Zr 0.00000000000000 0.45629237787668 0.36831555748899 91.224 > 33 42 Zr 0.00000000000000 0.95629237787668 0.36831555748899 91.224 > 33 43 Zr 0.00000000000000 0.45629237787668 0.86831555748899 91.224 > 33 44 Zr 0.00000000000000 0.95629237787668 0.86831555748899 91.224 > 33 45 Zr 0.00000000000000 0.04370762212332 0.11831555748899 91.224 > 37 46 Zr 0.00000000000000 0.54370762212332 0.11831555748899 91.224 > 37 47 Zr 0.00000000000000 0.04370762212332 0.61831555748899 91.224 > 37 48 Zr 0.00000000000000 0.54370762212332 0.61831555748899 91.224 > 37 49 O 0.12412922774116 0.00441832802410 0.24639393966297 15.999 > 49 50 O 0.12412922774116 0.50441832802410 0.24639393966297 15.999 > 49 51 O 0.12412922774116 0.00441832802410 0.74639393966297 15.999 > 49 52 O 0.12412922774116 0.50441832802410 0.74639393966297 15.999 > 49 53 O 0.12412922774116 0.49558167197590 0.49639393966297 15.999 > 53 54 O 0.12412922774116 0.99558167197590 0.49639393966297 15.999 > 53 55 O 0.12412922774116 0.49558167197590 0.99639393966297 15.999 > 53 56 O 0.12412922774116 0.99558167197590 0.99639393966297 15.999 > 53 57 O 0.50000000000000 0.07708580313849 0.35379968814991 15.999 > 57 58 O 0.50000000000000 0.57708580313849 0.35379968814991 15.999 > 57 59 O 0.50000000000000 0.07708580313849 0.85379968814991 15.999 > 57 60 O 0.50000000000000 0.57708580313849 0.85379968814991 15.999 > 57 61 O 0.50000000000000 0.42291419686151 0.10379968814991 15.999 > 61 62 O 0.50000000000000 0.92291419686151 0.10379968814991 15.999 > 61 63 O 0.50000000000000 0.42291419686151 0.60379968814991 15.999 > 61 64 O 0.50000000000000 0.92291419686151 0.60379968814991 15.999 > 61 65 O 0.87587077225884 0.49558167197590 0.49639393966297 15.999 > 65 66 O 0.87587077225884 0.99558167197590 0.49639393966297 15.999 > 65 67 O 0.87587077225884 0.49558167197590 0.99639393966297 15.999 > 65 68 O 0.87587077225884 0.99558167197590 0.99639393966297 15.999 > 65 69 O 0.87587077225884 0.00441832802410 0.24639393966297 15.999 > 69 70 O 0.87587077225884 0.50441832802410 0.24639393966297 15.999 > 69 71 O 0.87587077225884 0.00441832802410 0.74639393966297 15.999 > 69 72 O 0.87587077225884 0.50441832802410 0.74639393966297 15.999 > 69 73 O 0.62412922774116 0.25441832802410 0.24639393966297 15.999 > 49 74 O 0.62412922774116 0.75441832802410 0.24639393966297 15.999 > 49 75 O 0.62412922774116 0.25441832802410 0.74639393966297 15.999 > 49 76 O 0.62412922774116 0.75441832802410 0.74639393966297 15.999 > 49 77 O 0.62412922774116 0.24558167197590 0.49639393966297 15.999 > 53 78 O 0.62412922774116 0.74558167197590 0.49639393966297 15.999 > 53 79 O 0.62412922774116 0.24558167197590 0.99639393966297 15.999 > 53 80 O 0.62412922774116 0.74558167197590 0.99639393966297 15.999 > 53 81 O 0.00000000000000 0.32708580313849 0.35379968814991 15.999 > 57 82 O 0.00000000000000 0.82708580313849 0.35379968814991 15.999 > 57 83 O 0.00000000000000 0.32708580313849 0.85379968814991 15.999 > 57 84 O 0.00000000000000 0.82708580313849 0.85379968814991 15.999 > 57 85 O 0.00000000000000 0.17291419686151 0.10379968814991 15.999 > 61 86 O 0.00000000000000 0.67291419686151 0.10379968814991 15.999 > 61 87 O 0.00000000000000 0.17291419686151 0.60379968814991 15.999 > 61 88 O 0.00000000000000 0.67291419686151 0.60379968814991 15.999 > 61 89 O 0.37587077225884 0.24558167197590 0.49639393966297 15.999 > 65 90 O 0.37587077225884 0.74558167197590 0.49639393966297 15.999 > 65 91 O 0.37587077225884 0.24558167197590 0.99639393966297 15.999 > 65 92 O 0.37587077225884 0.74558167197590 0.99639393966297 15.999 > 65 93 O 0.37587077225884 0.25441832802410 0.24639393966297 15.999 > 69 94 O 0.37587077225884 0.75441832802410 0.24639393966297 15.999 > 69 95 O 0.37587077225884 0.25441832802410 0.74639393966297 15.999 > 69 96 O 0.37587077225884 0.75441832802410 0.74639393966297 15.999 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0743150 0.0000000 0.0000000 0.0000000 3.2521524 0.0000000 0.0000000 0.0000000 3.4536345 -------------------------- Born effective charges -------------------------- 1 Rb 1.3301055 0.1388401 0.0054289 0.0806843 1.3408887 0.0323437 0.0158051 0.0047847 1.1376170 2 Rb 1.3301055 -0.1388401 0.0054289 -0.0806843 1.3408887 -0.0323437 0.0158051 -0.0047847 1.1376170 3 Rb 1.3301055 0.1388401 -0.0054289 0.0806843 1.3408887 -0.0323437 -0.0158051 -0.0047847 1.1376170 4 Rb 1.3301055 -0.1388401 -0.0054289 -0.0806843 1.3408887 0.0323437 -0.0158051 0.0047847 1.1376170 5 Zr 2.8150621 0.0000000 0.0000000 0.0000000 3.0755928 0.0732982 0.0000000 -0.0092909 5.0217720 6 Zr 2.8150621 0.0000000 0.0000000 0.0000000 3.0755928 -0.0732982 0.0000000 0.0092909 5.0217720 7 O -2.0865630 -0.0617977 0.0017822 -0.0542053 -1.2871776 0.5198027 -0.0187712 0.8152813 -2.9973456 8 O -2.0865630 0.0617977 0.0017822 0.0542053 -1.2871776 -0.5198027 -0.0187712 -0.8152813 -2.9973456 9 O -1.3021470 0.0000000 0.0000000 0.0000000 -3.1830150 -0.1422377 0.0000000 -0.0911292 -1.3023147 10 O -1.3021470 0.0000000 0.0000000 0.0000000 -3.1830150 0.1422377 0.0000000 0.0911292 -1.3023147 11 O -2.0865630 -0.0617977 -0.0017822 -0.0542053 -1.2871776 -0.5198027 0.0187712 -0.8152813 -2.9973456 12 O -2.0865630 0.0617977 -0.0017822 0.0542053 -1.2871776 0.5198027 0.0187712 0.8152813 -2.9973456 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000002 (yyy) -0.00000002 (yyy) -0.00000002 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (zy) -0.00000001 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:51:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:51:51]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmc2_1 (36) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.389919999999999 -3.686780554999999 0.000000000000000 b 5.389919999999999 3.686780554999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.878797940000000 Atomic positions (fractional): 1 Rb 0.19413573404701 0.48061106624524 0.25509688503515 85.468 2 Rb 0.48061106624524 0.19413573404701 0.75509688503515 85.468 3 Rb 0.80586426595299 0.51938893375476 0.75509688503515 85.468 4 Rb 0.51938893375476 0.80586426595299 0.25509688503515 85.468 5 Zr 0.08741524424664 0.91258475575336 0.73663111497797 91.224 6 Zr 0.91258475575336 0.08741524424664 0.23663111497797 91.224 7 O 0.11529257169295 0.13296588378937 0.49278787932595 15.999 8 O 0.13296588378937 0.11529257169295 0.99278787932595 15.999 9 O 0.34582839372302 0.65417160627698 0.70759937629982 15.999 10 O 0.65417160627698 0.34582839372302 0.20759937629982 15.999 11 O 0.88470742830705 0.86703411621063 0.99278787932595 15.999 12 O 0.86703411621063 0.88470742830705 0.49278787932595 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.779839999999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.747122219999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.757595880000000 Atomic positions (fractional): 1 Rb 0.33737340014612 0.07161883304956 0.12754844251758 85.468 > 1 2 Rb 0.33737340014612 0.57161883304956 0.12754844251758 85.468 > 1 3 Rb 0.33737340014612 0.07161883304956 0.62754844251758 85.468 > 1 4 Rb 0.33737340014612 0.57161883304956 0.62754844251758 85.468 > 1 5 Rb 0.33737340014612 0.42838116695044 0.37754844251758 85.468 > 5 6 Rb 0.33737340014612 0.92838116695044 0.37754844251758 85.468 > 5 7 Rb 0.33737340014612 0.42838116695044 0.87754844251758 85.468 > 5 8 Rb 0.33737340014612 0.92838116695044 0.87754844251758 85.468 > 5 9 Rb 0.66262659985387 0.42838116695044 0.37754844251758 85.468 > 9 10 Rb 0.66262659985387 0.92838116695044 0.37754844251758 85.468 > 9 11 Rb 0.66262659985387 0.42838116695044 0.87754844251758 85.468 > 9 12 Rb 0.66262659985387 0.92838116695044 0.87754844251758 85.468 > 9 13 Rb 0.66262659985387 0.07161883304956 0.12754844251758 85.468 > 13 14 Rb 0.66262659985387 0.57161883304956 0.12754844251758 85.468 > 13 15 Rb 0.66262659985387 0.07161883304956 0.62754844251758 85.468 > 13 16 Rb 0.66262659985387 0.57161883304956 0.62754844251758 85.468 > 13 17 Rb 0.83737340014613 0.32161883304956 0.12754844251758 85.468 > 1 18 Rb 0.83737340014613 0.82161883304956 0.12754844251758 85.468 > 1 19 Rb 0.83737340014613 0.32161883304956 0.62754844251758 85.468 > 1 20 Rb 0.83737340014613 0.82161883304956 0.62754844251758 85.468 > 1 21 Rb 0.83737340014613 0.17838116695044 0.37754844251758 85.468 > 5 22 Rb 0.83737340014613 0.67838116695044 0.37754844251758 85.468 > 5 23 Rb 0.83737340014613 0.17838116695044 0.87754844251758 85.468 > 5 24 Rb 0.83737340014613 0.67838116695044 0.87754844251758 85.468 > 5 25 Rb 0.16262659985388 0.17838116695044 0.37754844251758 85.468 > 9 26 Rb 0.16262659985388 0.67838116695044 0.37754844251758 85.468 > 9 27 Rb 0.16262659985388 0.17838116695044 0.87754844251758 85.468 > 9 28 Rb 0.16262659985388 0.67838116695044 0.87754844251758 85.468 > 9 29 Rb 0.16262659985388 0.32161883304956 0.12754844251758 85.468 > 13 30 Rb 0.16262659985388 0.82161883304956 0.12754844251758 85.468 > 13 31 Rb 0.16262659985388 0.32161883304956 0.62754844251758 85.468 > 13 32 Rb 0.16262659985388 0.82161883304956 0.62754844251758 85.468 > 13 33 Zr 0.50000000000000 0.20629237787668 0.36831555748899 91.224 > 33 34 Zr 0.50000000000000 0.70629237787668 0.36831555748899 91.224 > 33 35 Zr 0.50000000000000 0.20629237787668 0.86831555748899 91.224 > 33 36 Zr 0.50000000000000 0.70629237787668 0.86831555748899 91.224 > 33 37 Zr 0.50000000000000 0.29370762212332 0.11831555748899 91.224 > 37 38 Zr 0.50000000000000 0.79370762212332 0.11831555748899 91.224 > 37 39 Zr 0.50000000000000 0.29370762212332 0.61831555748899 91.224 > 37 40 Zr 0.50000000000000 0.79370762212332 0.61831555748899 91.224 > 37 41 Zr 0.00000000000000 0.45629237787668 0.36831555748899 91.224 > 33 42 Zr 0.00000000000000 0.95629237787668 0.36831555748899 91.224 > 33 43 Zr 0.00000000000000 0.45629237787668 0.86831555748899 91.224 > 33 44 Zr 0.00000000000000 0.95629237787668 0.86831555748899 91.224 > 33 45 Zr 0.00000000000000 0.04370762212332 0.11831555748899 91.224 > 37 46 Zr 0.00000000000000 0.54370762212332 0.11831555748899 91.224 > 37 47 Zr 0.00000000000000 0.04370762212332 0.61831555748899 91.224 > 37 48 Zr 0.00000000000000 0.54370762212332 0.61831555748899 91.224 > 37 49 O 0.12412922774116 0.00441832802410 0.24639393966297 15.999 > 49 50 O 0.12412922774116 0.50441832802410 0.24639393966297 15.999 > 49 51 O 0.12412922774116 0.00441832802410 0.74639393966297 15.999 > 49 52 O 0.12412922774116 0.50441832802410 0.74639393966297 15.999 > 49 53 O 0.12412922774116 0.49558167197590 0.49639393966297 15.999 > 53 54 O 0.12412922774116 0.99558167197590 0.49639393966297 15.999 > 53 55 O 0.12412922774116 0.49558167197590 0.99639393966297 15.999 > 53 56 O 0.12412922774116 0.99558167197590 0.99639393966297 15.999 > 53 57 O 0.50000000000000 0.07708580313849 0.35379968814991 15.999 > 57 58 O 0.50000000000000 0.57708580313849 0.35379968814991 15.999 > 57 59 O 0.50000000000000 0.07708580313849 0.85379968814991 15.999 > 57 60 O 0.50000000000000 0.57708580313849 0.85379968814991 15.999 > 57 61 O 0.50000000000000 0.42291419686151 0.10379968814991 15.999 > 61 62 O 0.50000000000000 0.92291419686151 0.10379968814991 15.999 > 61 63 O 0.50000000000000 0.42291419686151 0.60379968814991 15.999 > 61 64 O 0.50000000000000 0.92291419686151 0.60379968814991 15.999 > 61 65 O 0.87587077225884 0.49558167197590 0.49639393966297 15.999 > 65 66 O 0.87587077225884 0.99558167197590 0.49639393966297 15.999 > 65 67 O 0.87587077225884 0.49558167197590 0.99639393966297 15.999 > 65 68 O 0.87587077225884 0.99558167197590 0.99639393966297 15.999 > 65 69 O 0.87587077225884 0.00441832802410 0.24639393966297 15.999 > 69 70 O 0.87587077225884 0.50441832802410 0.24639393966297 15.999 > 69 71 O 0.87587077225884 0.00441832802410 0.74639393966297 15.999 > 69 72 O 0.87587077225884 0.50441832802410 0.74639393966297 15.999 > 69 73 O 0.62412922774116 0.25441832802410 0.24639393966297 15.999 > 49 74 O 0.62412922774116 0.75441832802410 0.24639393966297 15.999 > 49 75 O 0.62412922774116 0.25441832802410 0.74639393966297 15.999 > 49 76 O 0.62412922774116 0.75441832802410 0.74639393966297 15.999 > 49 77 O 0.62412922774116 0.24558167197590 0.49639393966297 15.999 > 53 78 O 0.62412922774116 0.74558167197590 0.49639393966297 15.999 > 53 79 O 0.62412922774116 0.24558167197590 0.99639393966297 15.999 > 53 80 O 0.62412922774116 0.74558167197590 0.99639393966297 15.999 > 53 81 O 0.00000000000000 0.32708580313849 0.35379968814991 15.999 > 57 82 O 0.00000000000000 0.82708580313849 0.35379968814991 15.999 > 57 83 O 0.00000000000000 0.32708580313849 0.85379968814991 15.999 > 57 84 O 0.00000000000000 0.82708580313849 0.85379968814991 15.999 > 57 85 O 0.00000000000000 0.17291419686151 0.10379968814991 15.999 > 61 86 O 0.00000000000000 0.67291419686151 0.10379968814991 15.999 > 61 87 O 0.00000000000000 0.17291419686151 0.60379968814991 15.999 > 61 88 O 0.00000000000000 0.67291419686151 0.60379968814991 15.999 > 61 89 O 0.37587077225884 0.24558167197590 0.49639393966297 15.999 > 65 90 O 0.37587077225884 0.74558167197590 0.49639393966297 15.999 > 65 91 O 0.37587077225884 0.24558167197590 0.99639393966297 15.999 > 65 92 O 0.37587077225884 0.74558167197590 0.99639393966297 15.999 > 65 93 O 0.37587077225884 0.25441832802410 0.24639393966297 15.999 > 69 94 O 0.37587077225884 0.75441832802410 0.24639393966297 15.999 > 69 95 O 0.37587077225884 0.25441832802410 0.74639393966297 15.999 > 69 96 O 0.37587077225884 0.75441832802410 0.74639393966297 15.999 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.0743150 0.0000000 0.0000000 0.0000000 3.2521524 0.0000000 0.0000000 0.0000000 3.4536345 -------------------------- Born effective charges -------------------------- 1 Rb 1.3301055 0.1388401 0.0054289 0.0806843 1.3408887 0.0323437 0.0158051 0.0047847 1.1376170 2 Rb 1.3301055 -0.1388401 0.0054289 -0.0806843 1.3408887 -0.0323437 0.0158051 -0.0047847 1.1376170 3 Rb 1.3301055 0.1388401 -0.0054289 0.0806843 1.3408887 -0.0323437 -0.0158051 -0.0047847 1.1376170 4 Rb 1.3301055 -0.1388401 -0.0054289 -0.0806843 1.3408887 0.0323437 -0.0158051 0.0047847 1.1376170 5 Zr 2.8150621 0.0000000 0.0000000 0.0000000 3.0755928 0.0732982 0.0000000 -0.0092909 5.0217720 6 Zr 2.8150621 0.0000000 0.0000000 0.0000000 3.0755928 -0.0732982 0.0000000 0.0092909 5.0217720 7 O -2.0865630 -0.0617977 0.0017822 -0.0542053 -1.2871776 0.5198027 -0.0187712 0.8152813 -2.9973456 8 O -2.0865630 0.0617977 0.0017822 0.0542053 -1.2871776 -0.5198027 -0.0187712 -0.8152813 -2.9973456 9 O -1.3021470 0.0000000 0.0000000 0.0000000 -3.1830150 -0.1422377 0.0000000 -0.0911292 -1.3023147 10 O -1.3021470 0.0000000 0.0000000 0.0000000 -3.1830150 0.1422377 0.0000000 0.0911292 -1.3023147 11 O -2.0865630 -0.0617977 -0.0017822 -0.0542053 -1.2871776 -0.5198027 0.0187712 -0.8152813 -2.9973456 12 O -2.0865630 0.0617977 -0.0017822 0.0542053 -1.2871776 0.5198027 0.0187712 0.8152813 -2.9973456 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (yyy) -0.00000002 (yyy) -0.00000002 (yyy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 9 ] 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: 0.67, Number of G-points: 293, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/105) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 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 1.285 ( 0.000 0.000 0.000) 0.000 1.829 ( 0.000 0.000 0.000) 0.000 1.856 ( 0.000 0.000 -0.000) 0.000 2.229 ( 0.000 0.000 0.000) 0.000 2.604 ( 0.000 0.000 0.000) 0.000 2.614 ( 0.000 0.000 0.000) 0.000 2.724 ( 0.000 0.000 0.000) 0.000 2.813 ( 0.000 0.000 0.000) 0.000 2.873 ( 0.000 0.000 0.000) 0.000 3.163 ( 0.000 0.000 0.000) 0.000 3.470 ( 0.000 0.000 0.000) 0.000 3.473 ( 0.000 0.000 0.000) 0.000 3.615 ( 0.000 0.000 0.000) 0.000 3.755 ( 0.000 0.000 0.000) 0.000 4.013 ( 0.000 0.000 0.000) 0.000 5.182 ( 0.000 0.000 -0.000) 0.000 5.517 ( 0.000 0.000 0.000) 0.000 6.009 ( 0.000 0.000 -0.000) 0.000 6.781 ( 0.000 0.000 0.000) 0.000 8.079 ( 0.000 0.000 0.000) 0.000 8.300 ( 0.000 0.000 -0.000) 0.000 9.800 ( 0.000 0.000 0.000) 0.000 9.887 ( 0.000 0.000 -0.000) 0.000 11.122 ( 0.000 0.000 0.000) 0.000 12.078 ( 0.000 0.000 0.000) 0.000 12.957 ( 0.000 0.000 0.000) 0.000 14.096 ( 0.000 0.000 0.000) 0.000 14.459 ( 0.000 0.000 -0.000) 0.000 15.336 ( 0.000 0.000 -0.000) 0.000 16.694 ( 0.000 0.000 0.000) 0.000 18.192 ( 0.000 0.000 -0.000) 0.000 20.599 ( 0.000 0.000 0.000) 0.000 21.465 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/105) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.400 ( 9.502 -16.252 0.000) 18.826 0.458 ( 9.315 -20.035 0.000) 22.094 0.816 ( 22.396 -31.820 0.000) 38.911 1.436 ( 0.025 -15.819 0.000) 15.819 1.780 ( 1.078 5.847 0.000) 5.945 1.869 ( -0.600 -1.380 0.000) 1.505 2.267 ( -0.500 -3.913 0.000) 3.944 2.541 ( 0.858 6.141 0.000) 6.200 2.617 ( -0.030 0.271 0.000) 0.272 2.703 ( -0.774 1.086 0.000) 1.334 2.810 ( -3.577 -0.049 0.000) 3.577 2.924 ( -2.698 1.256 0.000) 2.976 3.234 ( -0.108 -7.785 0.000) 7.786 3.347 ( -10.323 3.339 0.000) 10.849 3.451 ( 0.958 2.884 0.000) 3.039 3.804 ( 2.379 -6.750 0.000) 7.157 3.982 ( -2.963 -0.537 0.000) 3.012 4.561 ( 5.798 16.486 0.000) 17.476 5.182 ( 1.924 1.242 0.000) 2.290 5.417 ( -0.724 12.187 0.000) 12.208 6.010 ( -2.208 -1.588 0.000) 2.719 6.739 ( 5.125 15.870 0.000) 16.677 8.120 ( 0.128 -4.308 0.000) 4.310 8.426 ( 2.678 -10.914 0.000) 11.238 9.825 ( -1.265 0.397 0.000) 1.326 9.927 ( -5.065 0.143 0.000) 5.067 11.123 ( 0.040 -0.030 0.000) 0.050 12.081 ( 0.362 -0.128 0.000) 0.384 12.969 ( 0.936 0.531 0.000) 1.076 14.104 ( 0.816 -0.340 0.000) 0.884 15.044 ( 68.326 41.818 0.000) 80.108 15.333 ( -0.218 0.143 0.000) 0.261 16.705 ( 1.476 -0.179 0.000) 1.486 19.124 ( -15.675 -7.789 0.000) 17.503 21.464 ( 0.971 0.758 0.000) 1.232 21.714 ( -56.519 -36.856 0.000) 67.474 ======================= Grid point 2 (3/105) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( 6.629 -15.027 0.000) 16.424 0.888 ( 11.851 -16.093 0.000) 19.986 1.564 ( 16.342 -23.595 0.000) 28.702 1.654 ( 0.599 -0.247 0.000) 0.648 1.765 ( 1.227 -12.202 0.000) 12.264 1.897 ( 1.408 -3.914 0.000) 4.159 2.317 ( -1.544 -2.631 0.000) 3.051 2.453 ( -1.114 4.361 0.000) 4.501 2.594 ( 2.210 3.164 0.000) 3.859 2.668 ( -4.959 2.125 0.000) 5.395 2.715 ( -3.299 3.344 0.000) 4.697 2.895 ( 2.712 1.128 0.000) 2.937 3.173 ( -8.843 2.718 0.000) 9.251 3.394 ( 0.056 1.935 0.000) 1.936 3.437 ( 0.075 -13.526 0.000) 13.527 3.904 ( 1.835 0.269 0.000) 1.855 3.975 ( -2.552 -4.487 0.000) 5.162 4.259 ( -3.549 19.952 0.000) 20.265 5.118 ( -0.322 21.560 0.000) 21.563 5.188 ( 2.290 0.953 0.000) 2.480 6.013 ( -2.760 -2.259 0.000) 3.567 6.520 ( 0.329 12.112 0.000) 12.116 8.211 ( 0.125 -5.631 0.000) 5.632 8.657 ( 2.171 -11.531 0.000) 11.733 9.795 ( -1.280 1.376 0.000) 1.879 9.848 ( -1.859 3.827 0.000) 4.255 11.124 ( 0.049 -0.016 0.000) 0.051 12.089 ( 0.518 -0.200 0.000) 0.555 12.971 ( 0.372 0.122 0.000) 0.391 14.123 ( 1.178 -0.508 0.000) 1.283 15.151 ( 29.568 13.184 0.000) 32.374 15.327 ( -0.320 0.167 0.000) 0.361 16.732 ( 2.350 -0.242 0.000) 2.362 19.060 ( -8.786 -1.727 0.000) 8.954 21.462 ( 2.020 1.409 0.000) 2.463 21.673 ( -26.797 -15.556 0.000) 30.985 ======================= Grid point 3 (4/105) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( 3.790 -12.955 0.000) 13.498 1.274 ( 12.335 -12.142 0.000) 17.308 1.539 ( 1.162 7.041 0.000) 7.136 1.814 ( -3.013 -1.605 0.000) 3.414 1.943 ( -0.897 -5.222 0.000) 5.299 2.199 ( -0.753 2.564 0.000) 2.673 2.319 ( 3.581 -11.507 0.000) 12.051 2.426 ( -0.385 -6.728 0.000) 6.739 2.540 ( 0.372 3.943 0.000) 3.961 2.576 ( 0.756 3.125 0.000) 3.216 2.696 ( 4.239 -2.219 0.000) 4.785 2.961 ( 4.793 -3.189 0.000) 5.758 3.054 ( -4.732 1.257 0.000) 4.896 3.343 ( -0.617 2.164 0.000) 2.250 3.757 ( -2.215 -19.569 0.000) 19.694 3.799 ( -11.627 15.527 0.000) 19.397 3.883 ( -2.010 1.173 0.000) 2.327 4.057 ( 3.910 -0.254 0.000) 3.918 4.701 ( -0.041 26.621 0.000) 26.621 5.203 ( 1.381 -0.007 0.000) 1.381 6.021 ( -1.793 -1.706 0.000) 2.474 6.363 ( 0.112 6.462 0.000) 6.463 8.295 ( 0.073 -3.765 0.000) 3.766 8.835 ( 0.910 -6.775 0.000) 6.836 9.743 ( -1.306 2.660 0.000) 2.964 9.784 ( -0.236 1.884 0.000) 1.899 11.124 ( 0.029 0.004 0.000) 0.029 12.098 ( 0.372 -0.155 0.000) 0.402 12.973 ( 0.143 0.018 0.000) 0.144 14.144 ( 0.847 -0.376 0.000) 0.927 15.258 ( 12.438 3.631 0.000) 12.957 15.322 ( 0.039 0.123 0.000) 0.129 16.761 ( 1.882 -0.165 0.000) 1.889 18.993 ( -4.670 -0.051 0.000) 4.671 21.464 ( 2.292 1.421 0.000) 2.697 21.628 ( -13.340 -6.912 0.000) 15.024 ======================= Grid point 4 (5/105) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( 0.000 -0.000 0.000) 0.000 1.394 ( 0.000 0.000 0.000) 0.000 1.628 ( 0.000 -0.000 0.000) 0.000 1.688 ( -0.000 0.000 0.000) 0.000 1.984 ( 0.000 -0.000 0.000) 0.000 2.086 ( 0.000 -0.000 0.000) 0.000 2.382 ( 0.000 -0.000 0.000) 0.000 2.497 ( 0.000 -0.000 0.000) 0.000 2.550 ( 0.000 -0.000 0.000) 0.000 2.570 ( 0.000 -0.000 0.000) 0.000 2.839 ( 0.000 -0.000 0.000) 0.000 2.971 ( -0.000 0.000 0.000) 0.000 3.267 ( -0.000 0.000 0.000) 0.000 3.288 ( 0.000 -0.000 0.000) 0.000 3.323 ( 0.000 -0.000 0.000) 0.000 3.863 ( 0.000 -0.000 0.000) 0.000 4.072 ( 0.000 0.000 0.000) 0.000 4.139 ( 0.000 0.000 0.000) 0.000 4.307 ( 0.000 -0.000 0.000) 0.000 5.212 ( 0.000 -0.000 0.000) 0.000 6.026 ( 0.000 -0.000 0.000) 0.000 6.308 ( 0.000 -0.000 0.000) 0.000 8.329 ( 0.000 -0.000 0.000) 0.000 8.899 ( 0.000 -0.000 0.000) 0.000 9.708 ( 0.000 -0.000 0.000) 0.000 9.767 ( 0.000 -0.000 0.000) 0.000 11.125 ( 0.000 -0.000 0.000) 0.000 12.102 ( 0.000 -0.000 0.000) 0.000 12.974 ( 0.000 -0.000 0.000) 0.000 14.152 ( 0.000 -0.000 0.000) 0.000 15.298 ( 0.000 -0.000 0.000) 0.000 15.325 ( 0.000 -0.000 0.000) 0.000 16.775 ( 0.000 -0.000 0.000) 0.000 18.965 ( 0.000 -0.000 0.000) 0.000 21.465 ( 0.000 -0.000 0.000) 0.000 21.608 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 10 (6/105) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.333 ( 14.161 0.000 0.000) 14.161 0.430 ( 19.016 0.000 0.000) 19.016 0.943 ( 34.846 0.000 0.000) 34.846 1.320 ( 6.467 0.000 0.000) 6.467 1.792 ( -5.781 -0.000 0.000) 5.781 1.837 ( -0.365 -0.000 0.000) 0.365 2.230 ( 0.126 0.000 0.000) 0.126 2.583 ( -2.653 -0.000 0.000) 2.653 2.598 ( 0.213 0.000 0.000) 0.213 2.725 ( -0.001 -0.000 0.000) 0.001 2.831 ( 0.109 0.000 0.000) 0.109 2.928 ( 3.889 0.000 0.000) 3.889 3.165 ( -0.161 -0.000 0.000) 0.161 3.324 ( -11.350 -0.000 0.000) 11.350 3.454 ( -1.643 -0.000 0.000) 1.643 3.573 ( -2.998 -0.000 0.000) 2.998 3.956 ( -2.426 -0.000 0.000) 2.426 4.779 ( -4.552 -0.000 0.000) 4.552 5.227 ( 3.521 0.000 0.000) 3.521 5.520 ( 0.272 0.000 0.000) 0.272 6.027 ( 1.479 0.000 0.000) 1.479 6.990 ( -3.951 -0.000 0.000) 3.951 8.085 ( 0.451 0.000 0.000) 0.451 8.217 ( -6.375 -0.000 0.000) 6.375 9.810 ( 0.372 0.000 0.000) 0.372 9.915 ( 2.420 0.000 0.000) 2.420 11.123 ( 0.089 0.000 0.000) 0.089 12.084 ( 0.506 0.000 0.000) 0.506 12.980 ( -0.012 -0.000 0.000) 0.012 14.114 ( 1.492 0.000 0.000) 1.492 15.330 ( -0.446 -0.000 0.000) 0.446 16.607 ( -6.311 -0.000 0.000) 6.311 17.139 ( 3.807 0.000 0.000) 3.807 18.174 ( -1.452 -0.000 0.000) 1.452 20.606 ( 0.570 0.000 0.000) 0.570 21.492 ( 2.210 0.000 0.000) 2.210 ======================= Grid point 11 (7/105) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( 10.447 -12.015 0.000) 15.922 0.770 ( 15.897 -13.220 0.000) 20.675 1.377 ( 4.801 -19.793 0.000) 20.367 1.598 ( 24.975 -5.566 0.000) 25.587 1.768 ( -5.213 -4.372 0.000) 6.803 1.809 ( 3.193 0.492 0.000) 3.231 2.250 ( -0.845 -2.002 0.000) 2.173 2.533 ( -4.395 3.549 0.000) 5.649 2.604 ( -1.058 -0.523 0.000) 1.180 2.671 ( -0.062 4.690 0.000) 4.690 2.766 ( -0.228 4.809 0.000) 4.815 2.957 ( 3.119 1.311 0.000) 3.383 3.117 ( -8.303 1.705 0.000) 8.477 3.247 ( 0.436 -6.697 0.000) 6.711 3.460 ( -0.522 2.059 0.000) 2.124 3.664 ( -9.954 -14.110 0.000) 17.268 3.917 ( -3.190 0.517 0.000) 3.231 4.576 ( -4.473 14.947 0.000) 15.601 5.250 ( 3.441 2.171 0.000) 4.069 5.412 ( 0.238 12.665 0.000) 12.667 6.015 ( 1.867 2.606 0.000) 3.206 6.758 ( -2.200 15.477 0.000) 15.632 8.127 ( 0.459 -4.060 0.000) 4.086 8.342 ( -7.885 -18.716 0.000) 20.310 9.805 ( -0.316 0.802 0.000) 0.862 9.917 ( 2.302 3.443 0.000) 4.142 11.125 ( 0.106 -0.001 0.000) 0.106 12.092 ( 0.550 -0.157 0.000) 0.572 12.978 ( 0.110 0.208 0.000) 0.235 14.135 ( 1.699 -0.121 0.000) 1.704 15.324 ( -0.509 0.040 0.000) 0.511 16.073 ( 17.773 46.258 0.000) 49.555 16.823 ( 9.300 8.649 0.000) 12.700 18.681 ( -17.211 -27.649 0.000) 32.568 20.920 ( -14.357 -29.133 0.000) 32.479 21.523 ( 3.334 -0.130 0.000) 3.336 ======================= Grid point 12 (8/105) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 7.348 -10.722 0.000) 12.998 1.193 ( 13.644 -15.019 0.000) 20.291 1.631 ( 0.049 -1.373 0.000) 1.374 1.715 ( -6.139 -4.357 0.000) 7.528 1.791 ( 1.063 -9.130 0.000) 9.192 2.180 ( 11.614 -7.488 0.000) 13.819 2.250 ( -6.415 3.068 0.000) 7.111 2.352 ( 4.597 -2.142 0.000) 5.071 2.577 ( -1.555 1.266 0.000) 2.005 2.654 ( 2.605 2.101 0.000) 3.346 2.702 ( -0.966 0.983 0.000) 1.378 2.994 ( 5.393 -0.987 0.000) 5.482 3.047 ( -0.842 0.978 0.000) 1.291 3.387 ( -0.782 2.544 0.000) 2.661 3.438 ( 0.045 -13.104 0.000) 13.104 3.704 ( -15.153 -4.987 0.000) 15.953 3.872 ( -2.827 0.343 0.000) 2.848 4.244 ( -2.825 15.809 0.000) 16.059 5.118 ( 0.279 21.724 0.000) 21.726 5.239 ( 1.786 2.334 0.000) 2.939 6.005 ( 1.595 0.729 0.000) 1.754 6.512 ( -0.926 11.001 0.000) 11.040 8.217 ( 0.360 -5.354 0.000) 5.367 8.567 ( -8.273 -17.636 0.000) 19.481 9.781 ( -0.140 1.490 0.000) 1.497 9.861 ( 2.269 5.709 0.000) 6.143 11.126 ( 0.089 0.038 0.000) 0.097 12.100 ( 0.360 -0.090 0.000) 0.371 12.977 ( 0.121 0.142 0.000) 0.186 14.154 ( 1.263 0.073 0.000) 1.266 15.318 ( -0.388 -0.010 0.000) 0.388 15.694 ( 15.400 24.688 0.000) 29.097 16.817 ( 4.744 3.246 0.000) 5.749 18.815 ( -10.906 -11.229 0.000) 15.654 21.149 ( -14.481 -18.600 0.000) 23.573 21.581 ( 5.068 -1.107 0.000) 5.187 ======================= Grid point 13 (9/105) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( 4.479 -8.831 0.000) 9.902 1.475 ( 1.994 2.902 0.000) 3.521 1.631 ( 5.364 -2.736 0.000) 6.022 1.690 ( -4.197 1.181 0.000) 4.360 1.906 ( -2.931 -3.786 0.000) 4.788 2.006 ( -7.487 -1.641 0.000) 7.664 2.314 ( -2.129 -6.175 0.000) 6.532 2.518 ( 0.080 0.796 0.000) 0.801 2.568 ( -0.389 2.245 0.000) 2.278 2.634 ( 3.575 2.675 0.000) 4.465 2.796 ( 6.742 -6.056 0.000) 9.062 3.034 ( 3.548 2.555 0.000) 4.372 3.190 ( 12.684 -11.106 0.000) 16.859 3.305 ( -5.773 4.898 0.000) 7.571 3.427 ( -10.777 11.956 0.000) 16.096 3.760 ( -0.239 -22.311 0.000) 22.312 3.848 ( -1.517 -0.821 0.000) 1.725 4.070 ( -3.579 1.595 0.000) 3.918 4.705 ( 0.296 26.739 0.000) 26.741 5.220 ( 0.022 1.137 0.000) 1.137 6.026 ( 1.836 -0.707 0.000) 1.967 6.363 ( -0.182 5.945 0.000) 5.947 8.299 ( 0.267 -3.519 0.000) 3.529 8.727 ( -8.264 -12.280 0.000) 14.802 9.757 ( 0.807 1.597 0.000) 1.789 9.797 ( 2.041 4.181 0.000) 4.653 11.126 ( 0.057 0.065 0.000) 0.087 12.102 ( 0.009 0.092 0.000) 0.092 12.976 ( 0.076 0.122 0.000) 0.143 14.159 ( 0.412 0.488 0.000) 0.639 15.316 ( -0.131 -0.091 0.000) 0.159 15.499 ( 7.346 15.840 0.000) 17.460 16.804 ( 1.584 2.714 0.000) 3.142 18.873 ( -5.124 -7.377 0.000) 8.981 21.254 ( -10.103 -11.423 0.000) 15.250 21.680 ( 7.468 -1.962 0.000) 7.722 ======================= Grid point 14 (10/105) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( -0.756 10.722 0.000) 10.749 1.325 ( -6.005 5.098 0.000) 7.877 1.437 ( -4.769 2.076 0.000) 5.201 1.844 ( 4.159 -2.814 0.000) 5.021 1.993 ( 0.647 -0.177 0.000) 0.671 2.059 ( 0.099 -12.210 0.000) 12.211 2.387 ( -0.037 -4.611 0.000) 4.611 2.513 ( -0.338 0.691 0.000) 0.770 2.544 ( 1.373 -0.464 0.000) 1.450 2.578 ( 0.017 8.137 0.000) 8.137 2.720 ( -11.043 14.146 0.000) 17.946 2.991 ( -0.218 3.680 0.000) 3.687 3.115 ( 4.885 0.970 0.000) 4.980 3.336 ( 0.926 0.373 0.000) 0.999 3.582 ( 7.623 -15.995 0.000) 17.718 3.864 ( 0.579 -2.447 0.000) 2.514 4.014 ( -3.640 -2.978 0.000) 4.703 4.143 ( 0.295 1.336 0.000) 1.368 4.309 ( 0.167 -0.031 0.000) 0.170 5.198 ( -0.995 0.866 0.000) 1.319 6.064 ( 2.748 -0.407 0.000) 2.777 6.307 ( -0.077 0.174 0.000) 0.191 8.332 ( 0.222 0.223 0.000) 0.315 8.782 ( -7.681 -4.933 0.000) 9.129 9.755 ( 1.607 0.082 0.000) 1.609 9.777 ( 1.902 0.763 0.000) 2.049 11.125 ( 0.023 0.058 0.000) 0.062 12.097 ( -0.292 0.267 0.000) 0.396 12.974 ( -0.003 0.163 0.000) 0.163 14.147 ( -0.349 0.865 0.000) 0.932 15.283 ( -1.192 13.408 0.000) 13.461 15.321 ( -0.132 0.394 0.000) 0.416 16.767 ( -0.527 2.146 0.000) 2.209 18.957 ( -0.494 -6.419 0.000) 6.438 21.320 ( -5.708 -7.517 0.000) 9.439 21.818 ( 10.129 -2.170 0.000) 10.359 ======================= Grid point 15 (11/105) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( -6.211 15.364 0.000) 16.572 1.062 ( -3.230 15.687 0.000) 16.016 1.522 ( -0.402 -7.914 0.000) 7.924 1.862 ( 1.681 4.400 0.000) 4.710 1.947 ( -1.132 10.042 0.000) 10.105 2.024 ( -5.358 23.388 0.000) 23.994 2.292 ( -2.425 -3.868 0.000) 4.565 2.473 ( 1.597 -1.692 0.000) 2.327 2.526 ( -1.204 1.934 0.000) 2.278 2.577 ( 0.072 -8.609 0.000) 8.609 2.672 ( 1.574 -5.986 0.000) 6.189 2.924 ( 0.731 4.510 0.000) 4.569 3.229 ( 8.155 -3.374 0.000) 8.825 3.356 ( 0.441 -1.359 0.000) 1.429 3.742 ( -6.979 0.038 0.000) 6.979 3.773 ( -1.999 17.463 0.000) 17.577 3.940 ( -0.097 -3.196 0.000) 3.198 4.132 ( 6.299 -10.333 0.000) 12.102 4.707 ( 0.361 -26.604 0.000) 26.607 5.170 ( -1.056 0.898 0.000) 1.386 6.093 ( 3.025 1.222 0.000) 3.262 6.360 ( -0.111 -6.313 0.000) 6.314 8.297 ( 0.176 3.987 0.000) 3.991 8.717 ( -5.733 3.163 0.000) 6.548 9.780 ( 0.315 -1.416 0.000) 1.451 9.824 ( 2.805 -2.755 0.000) 3.932 11.124 ( -0.003 0.044 0.000) 0.044 12.088 ( -0.328 0.319 0.000) 0.457 12.970 ( -0.115 0.244 0.000) 0.270 14.125 ( -0.545 0.948 0.000) 1.093 14.988 ( -7.929 13.974 0.000) 16.067 15.326 ( 0.108 -0.306 0.000) 0.324 16.728 ( -0.799 1.326 0.000) 1.549 19.069 ( 1.718 -5.572 0.000) 5.831 21.379 ( -2.259 -4.802 0.000) 5.306 21.983 ( 10.926 -2.579 0.000) 11.226 ======================= Grid point 16 (12/105) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( -0.000 17.436 0.000) 17.436 0.749 ( -0.000 18.606 0.000) 18.606 1.342 ( -0.000 37.936 0.000) 37.936 1.654 ( 0.000 -7.650 0.000) 7.650 1.749 ( -0.000 17.963 0.000) 17.963 1.874 ( -0.000 0.094 0.000) 0.094 2.331 ( -0.000 0.839 0.000) 0.839 2.457 ( 0.000 -0.764 0.000) 0.764 2.564 ( 0.000 -4.534 0.000) 4.534 2.732 ( -0.000 1.160 0.000) 1.160 2.755 ( 0.000 -8.583 0.000) 8.583 2.906 ( 0.000 -2.318 0.000) 2.318 3.365 ( 0.000 -2.886 0.000) 2.886 3.390 ( 0.000 -2.609 0.000) 2.609 3.442 ( -0.000 13.441 0.000) 13.441 3.724 ( 0.000 -1.882 0.000) 1.882 3.980 ( 0.000 -1.919 0.000) 1.919 4.363 ( 0.000 -10.380 0.000) 10.380 5.126 ( 0.000 -21.770 0.000) 21.770 5.155 ( 0.000 -0.282 0.000) 0.282 6.082 ( -0.000 2.655 0.000) 2.655 6.506 ( 0.000 -10.578 0.000) 10.578 8.211 ( -0.000 5.820 0.000) 5.820 8.566 ( -0.000 9.506 0.000) 9.506 9.809 ( 0.000 -1.628 0.000) 1.628 9.910 ( 0.000 -4.531 0.000) 4.531 11.123 ( -0.000 0.041 0.000) 0.041 12.081 ( -0.000 0.227 0.000) 0.227 12.963 ( -0.000 0.310 0.000) 0.310 14.107 ( -0.000 0.699 0.000) 0.699 14.682 ( -0.000 12.727 0.000) 12.727 15.331 ( 0.000 -0.255 0.000) 0.255 16.706 ( -0.000 0.726 0.000) 0.726 19.169 ( 0.000 -4.176 0.000) 4.176 21.428 ( 0.000 -2.541 0.000) 2.541 22.124 ( 0.000 -3.601 0.000) 3.601 ======================= Grid point 19 (13/105) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( 12.591 0.000 0.000) 12.591 0.883 ( 19.735 0.000 0.000) 19.735 1.210 ( 0.317 0.000 0.000) 0.317 1.599 ( -9.996 -0.000 0.000) 9.996 1.794 ( 1.532 0.000 0.000) 1.532 1.996 ( 33.811 0.000 0.000) 33.811 2.235 ( 0.259 0.000 0.000) 0.259 2.484 ( -6.214 -0.000 0.000) 6.214 2.598 ( -1.693 -0.000 0.000) 1.693 2.727 ( 0.322 0.000 0.000) 0.322 2.792 ( -5.509 -0.000 0.000) 5.509 3.017 ( -8.049 -0.000 0.000) 8.049 3.027 ( 4.414 0.000 0.000) 4.414 3.201 ( 0.768 0.000 0.000) 0.768 3.390 ( -3.283 -0.000 0.000) 3.283 3.508 ( -2.397 -0.000 0.000) 2.397 3.878 ( -4.003 -0.000 0.000) 4.003 4.595 ( -11.654 -0.000 0.000) 11.654 5.317 ( 3.615 0.000 0.000) 3.615 5.528 ( 0.374 0.000 0.000) 0.374 6.072 ( 2.221 0.000 0.000) 2.221 6.867 ( -6.242 -0.000 0.000) 6.242 8.055 ( -6.584 -0.000 0.000) 6.584 8.098 ( 0.616 0.000 0.000) 0.616 9.808 ( -0.444 -0.000 0.000) 0.444 9.983 ( 2.872 0.000 0.000) 2.872 11.126 ( 0.133 0.000 0.000) 0.133 12.098 ( 0.573 0.000 0.000) 0.573 12.980 ( -0.021 -0.000 0.000) 0.021 14.156 ( 1.816 0.000 0.000) 1.816 15.318 ( -0.554 -0.000 0.000) 0.554 16.450 ( -6.520 -0.000 0.000) 6.520 17.221 ( 2.970 0.000 0.000) 2.970 18.133 ( -1.887 -0.000 0.000) 1.887 20.624 ( 0.937 0.000 0.000) 0.937 21.558 ( 3.208 0.000 0.000) 3.208 ======================= Grid point 20 (14/105) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( 9.727 -7.696 0.000) 12.404 1.138 ( 13.289 -7.838 0.000) 15.428 1.413 ( 2.256 -17.970 0.000) 18.111 1.531 ( -8.258 -5.080 0.000) 9.695 1.776 ( -0.690 1.128 0.000) 1.322 2.222 ( 0.252 1.194 0.000) 1.220 2.265 ( -6.951 7.070 0.000) 9.915 2.470 ( 19.267 -0.700 0.000) 19.279 2.566 ( -0.045 -0.732 0.000) 0.733 2.674 ( -0.976 0.879 0.000) 1.314 2.732 ( -0.817 1.529 0.000) 1.734 2.994 ( 0.948 -2.647 0.000) 2.811 3.077 ( 4.217 -0.073 0.000) 4.218 3.266 ( 1.031 -6.193 0.000) 6.278 3.419 ( -3.492 -3.295 0.000) 4.801 3.469 ( -4.835 -0.926 0.000) 4.923 3.833 ( -3.670 -0.266 0.000) 3.680 4.365 ( -13.560 8.321 0.000) 15.909 5.318 ( 2.100 3.634 0.000) 4.197 5.421 ( 0.362 12.750 0.000) 12.755 6.070 ( 2.542 2.769 0.000) 3.758 6.682 ( -3.815 10.772 0.000) 11.428 8.132 ( -1.519 -6.984 0.000) 7.147 8.162 ( -4.989 -13.706 0.000) 14.586 9.796 ( -0.462 0.736 0.000) 0.869 9.977 ( 2.282 3.937 0.000) 4.550 11.127 ( 0.117 0.030 0.000) 0.121 12.104 ( 0.392 0.000 0.000) 0.392 12.979 ( 0.009 0.064 0.000) 0.065 14.173 ( 1.388 0.256 0.000) 1.411 15.313 ( -0.434 -0.073 0.000) 0.440 16.213 ( 0.066 18.992 0.000) 18.992 17.038 ( 7.342 14.609 0.000) 16.350 18.386 ( -8.618 -22.040 0.000) 23.665 20.755 ( -2.901 -13.002 0.000) 13.322 21.607 ( 3.520 -1.451 0.000) 3.807 ======================= Grid point 21 (15/105) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( 5.669 -7.111 0.000) 9.094 1.424 ( 1.939 -10.049 0.000) 10.234 1.558 ( -4.226 -8.757 0.000) 9.724 1.700 ( 6.735 -1.710 0.000) 6.948 1.818 ( 2.950 -9.212 0.000) 9.673 1.947 ( -11.851 10.474 0.000) 15.816 2.214 ( -0.917 -1.986 0.000) 2.187 2.461 ( -7.080 -0.460 0.000) 7.095 2.606 ( -1.889 2.025 0.000) 2.770 2.705 ( 1.681 1.951 0.000) 2.575 2.843 ( 12.416 -2.465 0.000) 12.658 3.110 ( 6.744 -0.708 0.000) 6.781 3.176 ( 10.878 -6.842 0.000) 12.851 3.347 ( -3.271 5.970 0.000) 6.807 3.418 ( -5.051 -0.696 0.000) 5.099 3.448 ( -1.123 -12.805 0.000) 12.854 3.809 ( -2.296 -1.124 0.000) 2.556 4.067 ( -12.000 6.787 0.000) 13.786 5.126 ( 0.306 21.787 0.000) 21.789 5.262 ( 0.263 3.855 0.000) 3.864 6.059 ( 2.463 1.571 0.000) 2.921 6.483 ( -1.385 8.750 0.000) 8.859 8.225 ( 0.366 -5.284 0.000) 5.297 8.373 ( -6.913 -17.075 0.000) 18.422 9.776 ( -0.250 0.966 0.000) 0.998 9.916 ( 1.874 5.626 0.000) 5.930 11.128 ( 0.077 0.079 0.000) 0.110 12.105 ( 0.108 0.170 0.000) 0.201 12.978 ( 0.034 0.082 0.000) 0.089 14.176 ( 0.652 0.741 0.000) 0.987 15.311 ( -0.223 -0.206 0.000) 0.303 15.904 ( 4.284 20.163 0.000) 20.613 16.922 ( 3.592 8.143 0.000) 8.900 18.605 ( -6.526 -15.341 0.000) 16.672 20.939 ( -4.812 -13.584 0.000) 14.411 21.694 ( 4.042 -3.680 0.000) 5.466 ======================= Grid point 22 (16/105) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( 2.344 -7.097 0.000) 7.474 1.409 ( -5.253 8.942 0.000) 10.370 1.522 ( -2.020 8.390 0.000) 8.629 1.751 ( -2.552 -5.799 0.000) 6.336 1.902 ( 0.778 -8.406 0.000) 8.442 2.027 ( 11.248 -3.734 0.000) 11.852 2.253 ( -4.713 -4.985 0.000) 6.860 2.441 ( -5.095 -7.443 0.000) 9.020 2.535 ( -1.416 2.993 0.000) 3.311 2.678 ( 0.926 3.418 0.000) 3.542 2.899 ( 0.258 8.318 0.000) 8.322 3.096 ( -1.414 10.909 0.000) 11.000 3.172 ( 2.528 0.311 0.000) 2.547 3.361 ( -0.390 1.588 0.000) 1.635 3.477 ( 9.715 -8.228 0.000) 12.731 3.751 ( -0.624 -20.245 0.000) 20.255 3.826 ( 0.187 -3.664 0.000) 3.668 3.924 ( -7.282 -4.442 0.000) 8.530 4.711 ( 0.157 26.837 0.000) 26.838 5.210 ( -0.511 1.923 0.000) 1.990 6.077 ( 1.788 -0.675 0.000) 1.911 6.354 ( -0.442 5.177 0.000) 5.196 8.306 ( 0.273 -3.403 0.000) 3.414 8.555 ( -4.756 -12.124 0.000) 13.023 9.762 ( -0.023 0.427 0.000) 0.428 9.848 ( 1.409 4.136 0.000) 4.369 11.127 ( 0.032 0.102 0.000) 0.107 12.101 ( -0.080 0.360 0.000) 0.369 12.977 ( 0.024 0.139 0.000) 0.141 14.164 ( 0.056 1.174 0.000) 1.175 15.314 ( -0.038 -0.327 0.000) 0.329 15.605 ( 2.085 20.264 0.000) 20.371 16.829 ( 0.515 5.449 0.000) 5.473 18.783 ( -2.169 -11.818 0.000) 12.016 21.104 ( -3.030 -11.340 0.000) 11.738 21.820 ( 3.616 -5.670 0.000) 6.725 ======================= Grid point 23 (17/105) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( -0.000 14.230 0.000) 14.230 1.308 ( -0.000 14.147 0.000) 14.147 1.387 ( 0.000 -7.685 0.000) 7.685 1.861 ( 0.000 -3.996 0.000) 3.996 1.993 ( 0.000 -2.420 0.000) 2.420 2.142 ( 0.000 -5.500 0.000) 5.500 2.364 ( 0.000 -8.179 0.000) 8.179 2.493 ( -0.000 16.313 0.000) 16.313 2.497 ( 0.000 -0.227 0.000) 0.227 2.583 ( -0.000 3.389 0.000) 3.389 2.610 ( -0.000 5.147 0.000) 5.147 3.006 ( -0.000 3.916 0.000) 3.916 3.219 ( 0.000 -2.862 0.000) 2.862 3.349 ( 0.000 -0.038 0.000) 0.038 3.618 ( 0.000 -4.318 0.000) 4.318 3.888 ( 0.000 -3.143 0.000) 3.143 3.971 ( 0.000 -11.197 0.000) 11.197 4.148 ( -0.000 1.981 0.000) 1.981 4.312 ( 0.000 -0.865 0.000) 0.865 5.183 ( -0.000 1.168 0.000) 1.168 6.108 ( 0.000 -1.062 0.000) 1.062 6.306 ( 0.000 -0.062 0.000) 0.062 8.336 ( -0.000 0.289 0.000) 0.289 8.670 ( 0.000 -4.672 0.000) 4.672 9.763 ( 0.000 -0.613 0.000) 0.613 9.817 ( -0.000 0.457 0.000) 0.457 11.125 ( -0.000 0.082 0.000) 0.082 12.093 ( -0.000 0.428 0.000) 0.428 12.974 ( -0.000 0.239 0.000) 0.239 14.142 ( -0.000 1.270 0.000) 1.270 15.264 ( -0.000 20.376 0.000) 20.376 15.320 ( 0.000 -0.374 0.000) 0.374 16.759 ( -0.000 2.961 0.000) 2.961 18.950 ( 0.000 -9.001 0.000) 9.001 21.253 ( 0.000 -8.270 0.000) 8.270 21.950 ( 0.000 -6.291 0.000) 6.291 ======================= Grid point 28 (18/105) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( 9.505 0.000 0.000) 9.505 1.189 ( -1.902 -0.000 0.000) 1.902 1.280 ( 7.285 0.000 0.000) 7.285 1.417 ( 1.504 0.000 0.000) 1.504 1.768 ( -1.598 -0.000 0.000) 1.598 2.221 ( -11.460 -0.000 0.000) 11.460 2.241 ( 0.370 0.000 0.000) 0.370 2.483 ( -7.606 -0.000 0.000) 7.606 2.633 ( -4.311 -0.000 0.000) 4.311 2.737 ( 0.320 0.000 0.000) 0.320 2.789 ( 22.151 0.000 0.000) 22.151 3.006 ( 9.915 0.000 0.000) 9.915 3.117 ( 2.873 0.000 0.000) 2.873 3.233 ( 1.780 0.000 0.000) 1.780 3.340 ( -0.724 -0.000 0.000) 0.724 3.460 ( -1.631 -0.000 0.000) 1.631 3.789 ( -3.195 -0.000 0.000) 3.195 4.232 ( -19.406 -0.000 0.000) 19.406 5.377 ( 1.524 0.000 0.000) 1.524 5.536 ( 0.215 0.000 0.000) 0.215 6.121 ( 1.804 0.000 0.000) 1.804 6.728 ( -5.037 -0.000 0.000) 5.037 7.941 ( -3.066 -0.000 0.000) 3.066 8.111 ( 0.422 0.000 0.000) 0.422 9.796 ( -0.427 -0.000 0.000) 0.427 10.033 ( 1.378 0.000 0.000) 1.378 11.129 ( 0.099 0.000 0.000) 0.099 12.108 ( 0.307 0.000 0.000) 0.307 12.979 ( -0.018 -0.000 0.000) 0.018 14.190 ( 1.064 0.000 0.000) 1.064 15.307 ( -0.337 -0.000 0.000) 0.337 16.326 ( -3.873 -0.000 0.000) 3.873 17.271 ( 1.362 0.000 0.000) 1.362 18.095 ( -1.212 -0.000 0.000) 1.212 20.645 ( 0.760 0.000 0.000) 0.760 21.625 ( 2.325 0.000 0.000) 2.325 ======================= Grid point 29 (19/105) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 4.941 -4.170 0.000) 6.466 1.267 ( 0.751 -10.552 0.000) 10.579 1.324 ( -5.093 -7.734 0.000) 9.261 1.652 ( 9.849 -13.465 0.000) 16.682 1.756 ( -0.691 -0.386 0.000) 0.791 2.018 ( -7.417 9.438 0.000) 12.004 2.224 ( 0.638 2.078 0.000) 2.173 2.382 ( -7.541 1.545 0.000) 7.698 2.596 ( -1.921 0.196 0.000) 1.931 2.738 ( 0.420 0.413 0.000) 0.589 2.916 ( 3.342 -1.112 0.000) 3.522 3.152 ( 1.928 -1.083 0.000) 2.211 3.248 ( 12.471 -4.931 0.000) 13.410 3.310 ( 8.787 -3.263 0.000) 9.374 3.361 ( 1.031 -2.045 0.000) 2.291 3.414 ( -1.178 3.785 0.000) 3.964 3.768 ( -1.375 -0.847 0.000) 1.615 3.968 ( -19.163 2.911 0.000) 19.383 5.346 ( 0.452 4.589 0.000) 4.611 5.427 ( 0.133 12.661 0.000) 12.662 6.118 ( 1.257 2.134 0.000) 2.477 6.607 ( -2.026 7.524 0.000) 7.792 8.043 ( -2.275 -13.414 0.000) 13.605 8.150 ( 0.157 -3.947 0.000) 3.950 9.787 ( -0.218 0.625 0.000) 0.662 10.012 ( 0.715 3.636 0.000) 3.706 11.130 ( 0.052 0.046 0.000) 0.069 12.110 ( 0.120 0.139 0.000) 0.183 12.979 ( -0.003 0.021 0.000) 0.021 14.195 ( 0.480 0.535 0.000) 0.718 15.305 ( -0.157 -0.151 0.000) 0.218 16.194 ( -0.777 11.128 0.000) 11.155 17.146 ( 2.174 12.284 0.000) 12.475 18.260 ( -2.566 -16.638 0.000) 16.834 20.723 ( -0.444 -7.964 0.000) 7.976 21.669 ( 1.508 -2.573 0.000) 2.983 ======================= Grid point 30 (20/105) ======================= q-point: (-0.38 -0.62 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( 0.000 -5.562 0.000) 5.562 1.386 ( 0.000 -6.019 0.000) 6.019 1.532 ( 0.000 -10.070 0.000) 10.070 1.772 ( 0.000 -3.754 0.000) 3.754 1.787 ( -0.000 10.760 0.000) 10.760 1.961 ( 0.000 -12.949 0.000) 12.949 2.252 ( 0.000 -5.937 0.000) 5.937 2.259 ( -0.000 5.416 0.000) 5.416 2.569 ( -0.000 1.834 0.000) 1.834 2.725 ( -0.000 1.593 0.000) 1.593 2.954 ( 0.000 -0.601 0.000) 0.601 3.182 ( 0.000 -0.785 0.000) 0.785 3.289 ( -0.000 10.208 0.000) 10.208 3.370 ( 0.000 -0.499 0.000) 0.499 3.446 ( 0.000 -14.047 0.000) 14.047 3.482 ( 0.000 -1.938 0.000) 1.938 3.793 ( 0.000 -0.798 0.000) 0.798 3.796 ( 0.000 -1.919 0.000) 1.919 5.130 ( -0.000 21.777 0.000) 21.777 5.263 ( -0.000 4.569 0.000) 4.569 6.093 ( -0.000 1.330 0.000) 1.330 6.463 ( -0.000 7.738 0.000) 7.738 8.232 ( 0.000 -5.148 0.000) 5.148 8.286 ( 0.000 -15.766 0.000) 15.766 9.773 ( -0.000 0.833 0.000) 0.833 9.938 ( -0.000 5.199 0.000) 5.199 11.129 ( -0.000 0.093 0.000) 0.093 12.106 ( -0.000 0.304 0.000) 0.304 12.978 ( -0.000 0.059 0.000) 0.059 14.184 ( -0.000 1.029 0.000) 1.029 15.308 ( 0.000 -0.285 0.000) 0.285 15.947 ( -0.000 17.594 0.000) 17.594 16.965 ( -0.000 9.951 0.000) 9.951 18.528 ( 0.000 -16.054 0.000) 16.054 20.888 ( 0.000 -11.570 0.000) 11.570 21.744 ( 0.000 -5.005 0.000) 5.005 ======================= Grid point 39 (21/105) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( 0.000 0.000 0.000) 0.000 1.138 ( 0.000 0.000 0.000) 0.000 1.245 ( 0.000 0.000 0.000) 0.000 1.584 ( 0.000 0.000 0.000) 0.000 1.746 ( 0.000 0.000 0.000) 0.000 2.061 ( 0.000 0.000 0.000) 0.000 2.253 ( 0.000 0.000 0.000) 0.000 2.348 ( 0.000 0.000 0.000) 0.000 2.585 ( 0.000 0.000 0.000) 0.000 2.740 ( 0.000 0.000 0.000) 0.000 2.916 ( 0.000 0.000 0.000) 0.000 3.149 ( 0.000 0.000 0.000) 0.000 3.236 ( 0.000 0.000 0.000) 0.000 3.338 ( 0.000 0.000 0.000) 0.000 3.440 ( 0.000 0.000 0.000) 0.000 3.460 ( 0.000 0.000 0.000) 0.000 3.766 ( 0.000 0.000 0.000) 0.000 3.811 ( -0.000 -0.000 0.000) 0.000 5.393 ( 0.000 0.000 0.000) 0.000 5.538 ( 0.000 0.000 0.000) 0.000 6.145 ( 0.000 0.000 0.000) 0.000 6.664 ( 0.000 0.000 0.000) 0.000 7.908 ( 0.000 0.000 0.000) 0.000 8.116 ( 0.000 0.000 0.000) 0.000 9.791 ( 0.000 0.000 0.000) 0.000 10.048 ( 0.000 0.000 0.000) 0.000 11.130 ( 0.000 0.000 0.000) 0.000 12.112 ( 0.000 0.000 0.000) 0.000 12.979 ( 0.000 0.000 0.000) 0.000 14.203 ( 0.000 0.000 0.000) 0.000 15.303 ( 0.000 0.000 0.000) 0.000 16.280 ( 0.000 0.000 0.000) 0.000 17.287 ( 0.000 0.000 0.000) 0.000 18.081 ( 0.000 0.000 0.000) 0.000 20.655 ( 0.000 0.000 0.000) 0.000 21.654 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 69 (22/105) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.271 ( 0.000 0.000 14.357) 14.357 0.478 ( 0.000 0.000 25.010) 25.010 0.955 ( 0.000 0.000 43.197) 43.197 1.740 ( 0.000 0.000 -11.159) 11.159 1.782 ( 0.000 0.000 -4.510) 4.510 2.203 ( 0.000 0.000 -2.138) 2.138 2.261 ( 0.000 0.000 8.155) 8.155 2.633 ( 0.000 0.000 0.117) 0.117 2.686 ( 0.000 0.000 -3.894) 3.894 2.698 ( 0.000 0.000 8.100) 8.100 2.847 ( 0.000 0.000 3.265) 3.265 2.874 ( 0.000 0.000 0.168) 0.168 3.313 ( 0.000 0.000 11.647) 11.647 3.487 ( 0.000 0.000 1.722) 1.722 3.544 ( 0.000 0.000 12.276) 12.276 3.623 ( 0.000 0.000 0.713) 0.713 3.743 ( 0.000 0.000 -1.226) 1.226 4.184 ( 0.000 0.000 17.092) 17.092 5.206 ( 0.000 0.000 2.382) 2.382 5.498 ( 0.000 0.000 -1.974) 1.974 5.874 ( 0.000 0.000 -12.932) 12.932 6.779 ( 0.000 0.000 0.039) 0.039 8.227 ( 0.000 0.000 -7.543) 7.543 8.344 ( 0.000 0.000 15.564) 15.564 9.446 ( 0.000 0.000 -25.681) 25.681 10.059 ( 0.000 0.000 6.557) 6.557 12.131 ( 0.000 0.000 5.497) 5.497 12.954 ( 0.000 0.000 -0.366) 0.366 14.067 ( 0.000 0.000 -2.886) 2.886 14.411 ( 0.000 0.000 -4.912) 4.912 15.397 ( 0.000 0.000 6.267) 6.267 16.665 ( 0.000 0.000 -2.866) 2.866 17.217 ( 0.000 0.000 3.027) 3.027 18.161 ( 0.000 0.000 -3.241) 3.241 20.625 ( 0.000 0.000 2.695) 2.695 21.459 ( 0.000 0.000 -2.891) 2.891 ======================= Grid point 70 (23/105) ======================= q-point: ( 0.12 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( 9.347 -5.202 12.373) 16.356 0.692 ( 21.984 -12.507 9.158) 26.900 1.179 ( 2.196 -19.188 31.496) 36.946 1.635 ( -0.947 7.030 -8.907) 11.386 1.846 ( -1.896 -1.929 5.023) 5.705 1.926 ( -3.535 2.479 17.015) 17.554 2.233 ( 0.447 -2.752 -2.436) 3.703 2.570 ( -2.094 3.691 -1.461) 4.488 2.626 ( 1.978 6.683 5.073) 8.620 2.711 ( -0.174 -2.064 0.222) 2.083 2.835 ( -5.408 -0.188 2.452) 5.940 2.927 ( 0.048 0.660 0.575) 0.876 3.281 ( -5.334 1.388 2.911) 6.233 3.464 ( 0.250 2.772 1.897) 3.368 3.497 ( -4.290 -3.064 18.109) 18.861 3.784 ( 0.395 -7.407 -1.557) 7.579 4.038 ( 12.228 -6.564 -16.710) 21.722 4.185 ( 2.091 0.718 12.676) 12.868 5.202 ( 1.814 1.629 1.990) 3.147 5.391 ( -0.029 11.119 -3.822) 11.757 5.890 ( 0.441 -0.982 -9.004) 9.068 6.706 ( 1.488 9.422 -0.039) 9.539 8.285 ( -2.846 -4.898 3.506) 6.662 8.346 ( 1.256 -5.088 4.096) 6.652 9.441 ( 0.230 1.002 -26.068) 26.088 10.057 ( 0.593 1.212 5.707) 5.864 12.135 ( 0.486 -0.104 5.745) 5.766 12.939 ( -4.613 1.144 4.646) 6.647 13.425 ( -71.110 48.035 99.127) 131.111 14.075 ( 0.681 -0.308 -2.886) 2.981 15.227 ( 57.114 68.603 24.053) 92.450 15.406 ( 3.692 5.966 9.175) 11.550 16.683 ( 1.601 -0.036 -2.121) 2.657 18.911 ( -11.739 -17.651 -19.490) 28.796 21.254 ( -14.676 -34.508 -21.846) 43.399 21.490 ( -5.873 -8.881 -5.452) 11.962 ======================= Grid point 71 (24/105) ======================= q-point: ( 0.25 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 7.912 -13.281 1.920) 15.578 1.111 ( 13.797 -9.979 12.782) 21.291 1.489 ( 0.358 -0.111 -6.144) 6.155 1.602 ( 8.495 -14.152 0.079) 16.507 1.940 ( 0.237 -4.564 6.468) 7.920 2.052 ( 2.682 -14.694 14.012) 20.481 2.290 ( 0.237 -3.510 0.349) 3.535 2.463 ( -1.348 5.625 0.899) 5.853 2.554 ( 1.791 4.678 -0.566) 5.041 2.695 ( -4.541 3.214 1.878) 5.871 2.754 ( -1.857 1.910 3.928) 4.746 2.908 ( 1.949 0.895 0.968) 2.353 3.160 ( -7.657 2.532 -0.255) 8.069 3.406 ( -0.396 3.601 1.488) 3.916 3.579 ( -1.744 -9.310 13.370) 16.385 3.877 ( -0.513 -3.149 -2.397) 3.991 4.060 ( -0.455 8.051 -7.542) 11.041 4.162 ( -0.406 2.715 12.409) 12.709 5.138 ( -0.875 16.794 -0.425) 16.822 5.204 ( 2.446 2.273 1.841) 3.813 5.915 ( 0.138 -1.640 -6.810) 7.006 6.542 ( 0.076 9.377 3.189) 9.904 8.327 ( 0.260 -3.249 11.172) 11.638 8.531 ( 0.604 -11.728 -9.563) 15.145 9.414 ( -0.025 2.186 -25.699) 25.792 10.023 ( -0.040 3.032 5.616) 6.383 12.134 ( -1.772 1.931 14.335) 14.573 12.276 ( -19.443 18.589 83.294) 87.530 12.977 ( 0.333 0.797 1.160) 1.447 14.092 ( 1.036 -0.438 -3.145) 3.340 15.117 ( 28.354 16.446 -2.720) 32.891 15.384 ( -0.201 0.834 5.709) 5.773 16.710 ( 2.306 -0.298 -2.165) 3.177 18.938 ( -8.125 -3.391 -12.458) 15.255 21.403 ( -1.633 -3.265 -6.387) 7.357 21.579 ( -16.163 -13.675 -7.338) 22.407 ======================= Grid point 72 (25/105) ======================= q-point: ( 0.38 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( 5.924 -11.055 -1.577) 12.641 1.365 ( 5.990 -2.000 -0.294) 6.322 1.458 ( 3.847 -3.476 2.001) 5.558 1.909 ( -1.256 -1.179 4.820) 5.118 2.004 ( 1.063 -8.331 0.999) 8.458 2.195 ( -3.288 3.110 -1.859) 4.892 2.384 ( -1.693 -4.052 -1.805) 4.748 2.438 ( 5.242 -6.087 4.740) 9.328 2.531 ( 1.751 -1.788 5.647) 6.177 2.605 ( 0.307 4.047 8.198) 9.147 2.728 ( 5.709 -0.631 2.214) 6.156 2.959 ( 2.718 -2.706 0.120) 3.837 3.044 ( -4.944 1.873 -0.494) 5.310 3.343 ( -1.405 2.392 0.392) 2.802 3.597 ( -10.532 8.694 -10.169) 17.027 3.895 ( -0.270 -3.046 1.689) 3.493 3.954 ( -0.689 -5.911 8.793) 10.618 4.149 ( 0.526 -0.185 11.810) 11.823 4.787 ( -0.776 21.747 7.789) 23.113 5.210 ( 1.434 0.340 0.772) 1.663 5.944 ( -0.298 -1.530 -5.758) 5.965 6.421 ( 0.093 4.710 6.542) 8.062 8.387 ( 0.495 -2.649 9.179) 9.567 8.705 ( 0.396 -7.323 -11.046) 13.259 9.375 ( -0.095 1.992 -24.981) 25.060 9.968 ( -0.305 2.621 5.896) 6.460 11.891 ( -6.346 6.405 68.719) 69.308 12.169 ( 0.452 0.012 8.840) 8.851 12.974 ( 0.167 0.138 0.087) 0.234 14.110 ( 0.741 -0.315 -3.406) 3.499 15.187 ( 12.027 4.360 -7.208) 14.684 15.370 ( -0.229 0.466 4.686) 4.715 16.741 ( 1.816 -0.246 -2.109) 2.794 18.893 ( -4.442 -0.551 -10.581) 11.489 21.424 ( 0.888 -0.183 -3.780) 3.887 21.586 ( -10.012 -6.121 -3.995) 12.396 ======================= Grid point 73 (26/105) ======================= q-point: (-0.50 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( 0.000 -0.000 -4.189) 4.189 1.345 ( 0.000 0.000 -4.164) 4.164 1.657 ( 0.000 0.000 2.570) 2.570 1.782 ( -0.000 -0.000 8.032) 8.032 2.088 ( -0.000 -0.000 3.575) 3.575 2.108 ( 0.000 0.000 1.012) 1.012 2.447 ( 0.000 -0.000 1.302) 1.302 2.479 ( 0.000 0.000 -5.785) 5.785 2.567 ( 0.000 -0.000 15.917) 15.917 2.589 ( 0.000 -0.000 1.538) 1.538 2.876 ( 0.000 -0.000 3.097) 3.097 2.970 ( -0.000 -0.000 1.147) 1.147 3.118 ( 0.000 0.000 -13.716) 13.716 3.232 ( -0.000 -0.000 -3.462) 3.462 3.344 ( 0.000 -0.000 3.369) 3.369 3.898 ( 0.000 0.000 0.641) 0.641 4.144 ( 0.000 -0.000 9.617) 9.617 4.149 ( 0.000 0.000 1.876) 1.876 4.509 ( 0.000 -0.000 17.901) 17.901 5.217 ( 0.000 -0.000 0.463) 0.463 5.955 ( 0.000 -0.000 -5.279) 5.279 6.383 ( 0.000 -0.000 7.954) 7.954 8.414 ( 0.000 -0.000 8.487) 8.487 8.771 ( 0.000 -0.000 -11.129) 11.129 9.355 ( 0.000 -0.000 -24.676) 24.676 9.942 ( 0.000 -0.000 5.920) 5.920 11.806 ( 0.000 -0.000 63.572) 63.572 12.173 ( 0.000 -0.000 8.096) 8.096 12.974 ( 0.000 -0.000 -0.031) 0.031 14.117 ( 0.000 -0.000 -3.523) 3.523 15.223 ( 0.000 -0.000 -8.147) 8.147 15.364 ( 0.000 -0.000 4.223) 4.223 16.754 ( 0.000 -0.000 -2.075) 2.075 18.870 ( 0.000 -0.000 -10.092) 10.092 21.432 ( 0.000 -0.000 -3.180) 3.180 21.577 ( -0.000 -0.000 -3.106) 3.106 ======================= Grid point 79 (27/105) ======================= q-point: ( 0.12 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( 12.333 0.000 18.152) 21.946 0.888 ( 14.269 0.000 23.024) 27.087 1.070 ( 24.531 0.000 16.181) 29.387 1.708 ( -3.163 -0.000 -8.403) 8.978 1.774 ( -11.765 -0.000 16.522) 20.283 1.843 ( -2.352 -0.000 13.486) 13.690 2.209 ( 0.122 0.000 -1.688) 1.693 2.581 ( -2.613 -0.000 -0.004) 2.613 2.637 ( -2.224 -0.000 1.400) 2.628 2.705 ( 0.464 0.000 -0.549) 0.719 2.850 ( -0.697 -0.000 2.119) 2.231 2.932 ( 3.489 0.000 0.708) 3.560 3.239 ( -7.563 -0.000 1.702) 7.752 3.439 ( -4.111 -0.000 19.492) 19.921 3.472 ( -1.680 -0.000 1.779) 2.447 3.581 ( -2.919 -0.000 0.653) 2.992 4.129 ( 0.243 0.000 13.618) 13.620 4.325 ( 15.460 0.000 -19.714) 25.053 5.251 ( 3.512 0.000 2.358) 4.230 5.504 ( 0.443 0.000 -1.742) 1.797 5.886 ( 0.953 0.000 -13.341) 13.375 6.833 ( 1.953 0.000 -5.000) 5.368 8.150 ( -5.926 -0.000 -6.959) 9.140 8.319 ( -1.193 -0.000 18.405) 18.444 9.456 ( 0.641 0.000 -25.947) 25.955 10.086 ( 2.151 0.000 6.786) 7.119 12.144 ( 1.004 0.000 6.127) 6.209 12.762 ( -44.149 -0.000 65.221) 78.758 13.063 ( -20.428 -0.000 29.078) 35.536 14.084 ( 1.297 0.000 -3.091) 3.352 15.386 ( -0.841 -0.000 5.782) 5.843 16.574 ( -8.538 -0.000 -3.134) 9.095 17.073 ( 0.662 0.000 -4.294) 4.345 18.141 ( -1.630 -0.000 -3.505) 3.866 20.633 ( 0.687 0.000 2.831) 2.913 21.465 ( 1.548 0.000 -2.876) 3.267 ======================= Grid point 80 (28/105) ======================= q-point: ( 0.25 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( 12.647 -0.666 10.096) 16.197 1.083 ( 5.992 -9.286 22.268) 24.860 1.499 ( 15.638 -6.710 -0.165) 17.017 1.576 ( 3.824 0.093 2.241) 4.433 1.822 ( -4.491 -11.250 4.674) 12.984 1.909 ( 9.179 -3.285 13.219) 16.425 2.234 ( 0.021 -2.884 -0.029) 2.885 2.521 ( -3.271 3.023 -1.532) 4.710 2.633 ( -4.355 0.297 2.445) 5.003 2.680 ( 0.798 3.790 1.999) 4.359 2.761 ( -0.891 3.384 -0.377) 3.520 2.964 ( 2.333 1.238 0.241) 2.652 3.111 ( -7.466 1.485 -0.254) 7.616 3.431 ( -1.146 -2.524 17.252) 17.473 3.475 ( -0.993 0.233 3.813) 3.947 3.634 ( -8.661 -10.645 -1.529) 13.808 4.110 ( -2.387 -0.011 16.910) 17.078 4.354 ( 3.900 9.883 -14.546) 18.013 5.267 ( 3.211 3.032 1.389) 4.630 5.395 ( 0.450 11.733 -2.218) 11.950 5.913 ( 1.417 -0.784 -9.293) 9.433 6.722 ( -0.762 11.075 -1.357) 11.184 8.214 ( -4.445 -12.581 -5.338) 14.371 8.332 ( -0.969 -3.735 13.675) 14.209 9.450 ( 0.369 1.440 -25.981) 26.023 10.089 ( 2.161 2.856 6.884) 7.760 12.142 ( -5.201 2.872 24.134) 24.854 12.208 ( -21.733 4.834 66.366) 70.002 12.990 ( -0.632 0.634 1.891) 2.092 14.102 ( 1.428 -0.125 -3.345) 3.639 15.373 ( -0.923 0.255 5.047) 5.137 16.037 ( 12.270 44.500 -3.162) 46.269 16.802 ( 8.677 8.639 -2.068) 12.418 18.565 ( -14.191 -26.078 -11.298) 31.767 20.898 ( -9.638 -24.905 -1.501) 26.748 21.493 ( 2.795 -0.457 -3.072) 4.178 ======================= Grid point 81 (29/105) ======================= q-point: ( 0.38 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( 8.703 -8.333 2.412) 12.288 1.322 ( 6.175 -10.899 10.282) 16.206 1.487 ( -0.241 1.911 -8.366) 8.585 1.845 ( 1.076 -8.057 2.737) 8.577 1.900 ( 2.315 -3.898 10.127) 11.096 2.146 ( 0.782 -4.560 -4.592) 6.518 2.319 ( -7.648 3.716 4.634) 9.684 2.411 ( 12.624 -7.713 10.019) 17.867 2.559 ( -0.665 1.564 -0.453) 1.759 2.653 ( 1.090 1.720 3.872) 4.374 2.748 ( -1.009 -0.931 2.509) 2.860 2.980 ( 4.549 0.077 -1.854) 4.913 3.045 ( -0.758 0.906 0.052) 1.182 3.385 ( -1.725 4.171 0.743) 4.575 3.513 ( -5.408 -3.671 2.303) 6.931 3.684 ( -7.942 -9.155 5.901) 13.480 4.063 ( -2.280 4.600 12.793) 13.785 4.171 ( -0.937 7.996 -1.248) 8.146 5.120 ( -0.557 17.713 -0.651) 17.734 5.259 ( 1.883 3.582 2.043) 4.533 5.938 ( 1.673 -0.236 -5.681) 5.927 6.536 ( -0.574 8.712 3.368) 9.358 8.342 ( 0.724 -4.097 10.661) 11.444 8.462 ( -5.777 -14.948 -7.222) 17.578 9.420 ( 0.323 2.406 -25.640) 25.754 10.044 ( 1.841 4.739 6.904) 8.574 11.880 ( -10.121 3.800 67.849) 68.705 12.174 ( 0.491 0.005 8.412) 8.426 12.980 ( 0.024 0.313 0.379) 0.492 14.117 ( 1.000 0.029 -3.619) 3.755 15.360 ( -0.592 0.225 4.193) 4.241 15.626 ( 13.398 24.623 -6.860) 28.859 16.793 ( 4.489 3.083 -2.466) 5.978 18.714 ( -9.947 -11.316 -10.461) 18.342 21.129 ( -11.745 -17.316 -1.684) 20.992 21.549 ( 4.476 -1.248 -3.251) 5.671 ======================= Grid point 82 (30/105) ======================= q-point: ( 0.50 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 2.145 -5.552 -1.423) 6.120 1.414 ( 1.046 3.588 -6.008) 7.075 1.625 ( 5.513 -7.774 1.437) 9.638 1.807 ( -3.888 3.655 7.231) 8.987 1.968 ( -7.129 -2.727 3.591) 8.435 2.070 ( -1.494 -2.743 1.499) 3.464 2.369 ( -0.129 -7.349 5.059) 8.923 2.506 ( -0.805 1.814 -4.813) 5.206 2.583 ( -0.496 1.389 8.671) 8.796 2.662 ( 2.940 3.386 5.005) 6.720 2.836 ( 5.194 -5.537 4.243) 8.697 3.033 ( 3.553 2.711 0.015) 4.469 3.133 ( 9.903 -5.045 -6.072) 12.665 3.238 ( -8.044 6.540 -5.847) 11.902 3.384 ( -2.715 4.557 -0.406) 5.320 3.870 ( -1.102 -13.904 6.788) 15.512 3.946 ( -1.095 0.043 7.275) 7.357 4.121 ( -3.344 -1.694 9.750) 10.446 4.769 ( -0.769 21.520 6.434) 22.474 5.229 ( 0.053 1.571 0.867) 1.795 5.962 ( 1.716 -0.284 -4.980) 5.275 6.422 ( -0.074 4.424 6.651) 7.988 8.401 ( 0.670 -1.901 10.021) 10.221 8.623 ( -6.271 -11.375 -9.348) 16.004 9.384 ( 0.563 2.140 -25.319) 25.416 9.989 ( 1.782 3.827 6.409) 7.675 11.781 ( -3.087 -0.539 61.838) 61.918 12.175 ( 0.073 0.290 7.910) 7.915 12.976 ( 0.053 0.197 0.049) 0.210 14.122 ( 0.246 0.368 -3.739) 3.766 15.351 ( 0.375 0.921 2.936) 3.100 15.421 ( 6.064 14.547 -7.437) 17.427 16.781 ( 1.474 2.486 -2.329) 3.712 18.780 ( -4.751 -7.327 -9.833) 13.151 21.241 ( -8.797 -10.706 -1.136) 13.903 21.640 ( 6.762 -1.772 -3.971) 8.039 ======================= Grid point 83 (31/105) ======================= q-point: (-0.38 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( -5.847 5.793 -7.930) 11.430 1.367 ( 1.455 3.046 -1.186) 3.578 1.499 ( -6.407 8.117 7.199) 12.600 1.917 ( 3.212 -4.012 5.358) 7.424 2.031 ( 0.807 -6.845 -0.811) 6.940 2.131 ( 0.606 -4.785 2.992) 5.676 2.425 ( -2.675 0.732 1.983) 3.409 2.463 ( -1.010 1.657 -3.045) 3.611 2.548 ( -2.513 -0.451 0.619) 2.627 2.617 ( 1.662 4.206 6.659) 8.050 2.726 ( -8.933 13.215 3.743) 16.384 2.978 ( 0.741 1.032 0.305) 1.307 3.105 ( 5.947 0.554 -0.648) 6.008 3.339 ( 1.289 -0.197 0.103) 1.308 3.500 ( 8.911 -11.928 -5.246) 15.786 3.890 ( -0.046 -0.805 -0.493) 0.945 4.102 ( -3.047 -3.172 11.269) 12.097 4.151 ( -0.026 0.996 1.973) 2.210 4.502 ( -0.305 -2.249 17.306) 17.455 5.203 ( -1.001 0.915 0.404) 1.415 5.981 ( 1.807 0.813 -6.212) 6.521 6.381 ( -0.106 0.154 7.907) 7.910 8.416 ( 0.196 0.822 8.480) 8.522 8.687 ( -5.659 -4.059 -8.926) 11.321 9.369 ( 0.773 0.402 -25.392) 25.407 9.967 ( 1.673 0.934 5.547) 5.868 11.822 ( 1.055 -6.009 65.027) 65.312 12.166 ( -0.469 0.448 7.558) 7.585 12.974 ( -0.023 0.180 -0.042) 0.186 14.111 ( -0.400 0.679 -3.610) 3.695 15.204 ( -1.284 13.397 -8.247) 15.784 15.363 ( -0.047 -0.474 4.328) 4.354 16.746 ( -0.537 2.039 -2.091) 2.970 18.864 ( -0.409 -6.064 -9.956) 11.664 21.306 ( -5.103 -6.770 -1.330) 8.582 21.760 ( 9.000 -1.289 -5.684) 10.722 ======================= Grid point 84 (32/105) ======================= q-point: (-0.25 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( -5.502 11.937 -3.029) 13.488 1.202 ( -4.492 13.205 8.156) 16.157 1.435 ( -0.202 -2.786 -5.571) 6.233 1.889 ( -0.576 20.647 -2.277) 20.780 1.961 ( -2.554 1.552 5.122) 5.930 2.230 ( 2.288 0.896 3.641) 4.393 2.319 ( -4.474 1.780 4.102) 6.325 2.428 ( 0.741 1.089 0.108) 1.321 2.486 ( -2.417 1.187 6.201) 6.761 2.634 ( 1.919 -6.467 2.346) 7.142 2.665 ( -0.240 -6.217 0.272) 6.228 2.942 ( 0.536 3.630 2.368) 4.367 3.203 ( 6.268 -2.578 -1.411) 6.923 3.368 ( 0.690 -1.678 1.295) 2.229 3.675 ( -3.014 -4.143 -4.317) 6.699 3.866 ( -0.629 11.977 5.217) 13.079 4.046 ( 5.047 -3.085 2.268) 6.335 4.123 ( -1.676 -3.109 11.183) 11.728 4.804 ( 0.526 -22.282 8.085) 23.709 5.176 ( -1.046 0.578 0.634) 1.353 5.968 ( 1.160 2.844 -8.606) 9.138 6.419 ( -0.054 -4.803 6.515) 8.095 8.381 ( -0.003 3.114 8.702) 9.243 8.633 ( -3.531 3.776 -8.097) 9.607 9.386 ( 0.506 -1.359 -25.915) 25.956 9.991 ( 0.997 -1.547 4.588) 4.944 12.044 ( 5.312 -17.356 77.717) 79.808 12.153 ( -0.909 -0.498 10.187) 10.240 12.969 ( -0.200 0.226 -0.061) 0.308 14.093 ( -0.550 0.761 -3.326) 3.456 14.922 ( -7.982 13.068 -6.869) 16.783 15.375 ( 0.163 -0.732 5.114) 5.169 16.708 ( -0.789 1.357 -2.037) 2.572 18.966 ( 1.670 -4.729 -10.879) 11.980 21.355 ( -2.007 -3.935 -2.263) 4.963 21.876 ( 9.019 0.806 -9.981) 13.476 ======================= Grid point 85 (33/105) ======================= q-point: (-0.12 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.647 ( -0.000 14.400 2.699) 14.651 0.876 ( -0.000 20.257 6.225) 21.192 1.497 ( -0.000 20.118 15.883) 25.632 1.517 ( 0.000 -6.519 -10.401) 12.275 1.923 ( -0.000 2.573 1.165) 2.825 2.021 ( -0.000 15.577 20.388) 25.657 2.287 ( -0.000 3.041 -4.197) 5.183 2.484 ( 0.000 -6.228 3.642) 7.214 2.518 ( 0.000 -4.595 -2.051) 5.031 2.740 ( 0.000 -0.598 0.056) 0.601 2.795 ( 0.000 -8.086 3.344) 8.750 2.911 ( 0.000 -0.679 1.054) 1.254 3.296 ( 0.000 -2.476 -1.470) 2.879 3.406 ( 0.000 -2.635 1.790) 3.185 3.645 ( -0.000 9.339 16.785) 19.208 3.700 ( 0.000 -2.484 -1.822) 3.081 4.151 ( 0.000 -2.321 16.190) 16.356 4.153 ( -0.000 1.049 -13.219) 13.260 5.152 ( 0.000 -17.454 -0.393) 17.458 5.169 ( 0.000 -0.727 1.327) 1.514 5.920 ( -0.000 2.928 -9.168) 9.624 6.538 ( 0.000 -8.880 3.663) 9.606 8.330 ( -0.000 2.322 11.846) 12.072 8.494 ( -0.000 9.591 -7.461) 12.152 9.417 ( 0.000 -1.695 -26.417) 26.472 10.029 ( 0.000 -1.937 4.208) 4.632 12.137 ( -0.000 0.388 5.753) 5.766 12.668 ( 0.000 -54.197 116.733) 128.700 12.961 ( -0.000 0.364 -0.235) 0.433 14.077 ( -0.000 0.576 -3.085) 3.138 14.625 ( -0.000 12.212 -5.888) 13.557 15.389 ( 0.000 -0.662 5.939) 5.976 16.685 ( -0.000 0.805 -2.144) 2.290 19.040 ( 0.000 -1.682 -13.233) 13.340 21.390 ( 0.000 -1.252 -4.075) 4.263 21.878 ( -0.000 8.854 -20.005) 21.877 ======================= Grid point 88 (34/105) ======================= q-point: ( 0.25 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( 16.770 0.000 10.305) 19.684 0.988 ( 2.707 0.000 21.609) 21.777 1.497 ( -3.683 -0.000 23.643) 23.928 1.581 ( -7.388 -0.000 -2.005) 7.655 1.748 ( 10.817 0.000 -2.594) 11.123 2.090 ( 25.754 0.000 9.075) 27.306 2.203 ( -0.358 -0.000 -2.612) 2.637 2.486 ( -6.225 -0.000 0.420) 6.239 2.601 ( -1.962 -0.000 -0.997) 2.201 2.714 ( -0.063 -0.000 -0.470) 0.475 2.767 ( -7.679 -0.000 -1.612) 7.847 3.011 ( 3.555 0.000 -1.539) 3.874 3.035 ( -5.254 -0.000 0.991) 5.347 3.396 ( -0.473 -0.000 21.836) 21.841 3.405 ( -3.270 -0.000 1.586) 3.634 3.520 ( -2.300 -0.000 1.042) 2.526 4.071 ( -3.668 -0.000 17.979) 18.350 4.436 ( -4.408 -0.000 -11.725) 12.526 5.340 ( 3.543 0.000 2.108) 4.122 5.517 ( 0.614 0.000 -1.101) 1.260 5.915 ( 1.405 0.000 -14.572) 14.640 6.813 ( -3.236 -0.000 -3.185) 4.541 7.999 ( -6.106 -0.000 -5.788) 8.414 8.314 ( 0.653 0.000 20.082) 20.093 9.464 ( -0.020 -0.000 -26.322) 26.322 10.146 ( 2.706 0.000 7.465) 7.940 11.973 ( -18.074 -0.000 73.072) 75.274 12.171 ( 1.220 0.000 7.578) 7.676 12.988 ( -0.396 -0.000 0.953) 1.032 14.118 ( 1.466 0.000 -3.704) 3.983 15.362 ( -1.136 -0.000 4.560) 4.699 16.366 ( -8.324 -0.000 -8.575) 11.950 17.142 ( 3.323 0.000 -7.433) 8.141 18.095 ( -2.091 -0.000 -4.062) 4.569 20.655 ( 1.111 0.000 3.173) 3.362 21.522 ( 3.011 0.000 -3.634) 4.720 ======================= Grid point 89 (35/105) ======================= q-point: ( 0.38 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( 6.998 -0.191 8.517) 11.025 1.234 ( 8.203 -6.439 8.593) 13.513 1.446 ( -4.441 -2.118 -0.459) 4.942 1.681 ( -2.818 -13.023 11.062) 17.318 1.845 ( 4.834 -3.283 10.422) 11.948 2.172 ( 1.143 2.949 -3.854) 4.986 2.297 ( -10.001 4.793 2.602) 11.391 2.508 ( 20.650 -3.274 4.111) 21.308 2.554 ( -3.146 0.948 -1.131) 3.475 2.673 ( -0.118 -0.522 0.684) 0.869 2.720 ( -1.148 -0.422 -1.098) 1.644 3.012 ( 1.124 -0.851 0.582) 1.525 3.061 ( 3.992 -0.514 -1.454) 4.279 3.398 ( -2.929 -0.987 6.154) 6.887 3.423 ( -1.849 -2.194 6.321) 6.941 3.492 ( -2.965 -2.346 6.453) 7.479 4.033 ( -3.798 -0.679 17.803) 18.217 4.283 ( -9.062 7.359 -5.269) 12.807 5.329 ( 2.024 5.585 0.334) 5.950 5.408 ( 0.380 11.438 -0.886) 11.479 5.950 ( 1.593 -1.243 -10.798) 10.986 6.677 ( -2.639 8.867 0.455) 9.262 8.083 ( -5.570 -15.014 -6.478) 17.274 8.337 ( 0.914 -1.550 18.542) 18.629 9.452 ( -0.208 1.231 -26.328) 26.358 10.144 ( 2.268 3.518 7.804) 8.856 11.807 ( -8.621 1.137 63.305) 63.899 12.183 ( 0.862 0.135 8.279) 8.325 12.983 ( -0.146 0.138 0.392) 0.440 14.132 ( 1.052 0.196 -4.058) 4.197 15.350 ( -0.924 -0.083 3.882) 3.992 16.114 ( -1.250 18.414 -10.188) 21.082 16.996 ( 6.620 12.912 -4.236) 15.116 18.313 ( -7.612 -20.148 -7.513) 22.810 20.778 ( -2.212 -11.946 2.412) 12.386 21.570 ( 3.322 -1.462 -3.808) 5.261 ======================= Grid point 90 (36/105) ======================= q-point: ( 0.50 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( 2.767 -4.106 1.489) 5.170 1.412 ( 0.333 -4.870 -2.410) 5.444 1.513 ( 1.940 -10.364 -1.441) 10.642 1.770 ( -0.201 -1.670 3.754) 4.114 1.948 ( -8.259 8.109 4.028) 12.255 2.042 ( 3.796 -3.503 7.855) 9.401 2.238 ( -0.212 -5.910 6.916) 9.100 2.484 ( -6.204 -0.345 3.555) 7.159 2.578 ( -3.267 1.447 -0.266) 3.583 2.713 ( -0.063 0.543 0.512) 0.749 2.868 ( 11.380 -2.233 2.682) 11.904 3.110 ( 6.344 -0.610 -0.007) 6.374 3.157 ( 11.684 -6.471 -1.835) 13.481 3.293 ( -4.818 8.285 -4.343) 10.523 3.396 ( -2.562 0.899 -0.270) 2.729 3.598 ( -1.457 -12.176 13.701) 18.387 3.985 ( -5.419 2.789 9.934) 11.655 4.060 ( -6.753 3.057 7.394) 10.470 5.114 ( -0.030 18.977 -1.245) 19.018 5.281 ( 0.126 4.694 1.833) 5.041 5.981 ( 1.729 -0.288 -6.710) 6.935 6.518 ( -0.846 7.071 4.170) 8.253 8.295 ( -4.889 -15.603 -5.944) 17.398 8.383 ( 0.214 -2.976 13.809) 14.128 9.422 ( -0.077 1.883 -26.137) 26.205 10.090 ( 1.718 5.123 7.539) 9.275 11.732 ( -3.423 -0.397 58.202) 58.304 12.185 ( 0.339 0.522 8.280) 8.304 12.980 ( -0.030 0.143 0.120) 0.189 14.134 ( 0.430 0.583 -4.213) 4.274 15.345 ( -0.492 -0.349 3.542) 3.593 15.805 ( 3.472 19.414 -10.343) 22.269 16.890 ( 3.297 7.528 -3.223) 8.828 18.523 ( -5.921 -14.714 -8.619) 18.052 20.953 ( -4.136 -12.642 1.536) 13.390 21.653 ( 3.771 -3.470 -4.203) 6.627 ======================= Grid point 91 (37/105) ======================= q-point: (-0.38 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( -1.981 0.833 -7.038) 7.359 1.442 ( 0.926 1.617 0.605) 1.959 1.569 ( -3.453 5.447 3.036) 7.128 1.801 ( -4.087 -4.025 4.356) 7.203 1.920 ( 5.235 -12.641 -2.966) 14.000 2.116 ( 5.800 1.549 3.719) 7.062 2.343 ( -3.987 -4.811 4.748) 7.847 2.449 ( -3.388 -3.299 8.241) 9.501 2.503 ( -3.336 1.916 0.218) 3.853 2.687 ( 0.285 2.814 0.665) 2.906 2.914 ( 0.070 8.828 1.543) 8.962 3.042 ( -0.579 8.617 -3.358) 9.266 3.170 ( 3.334 0.188 0.048) 3.340 3.356 ( 0.148 0.948 -0.466) 1.066 3.451 ( 10.140 -6.791 -1.795) 12.335 3.827 ( -3.396 -8.998 1.272) 9.701 3.910 ( -1.183 -11.438 9.151) 14.696 4.025 ( -3.140 -2.375 14.828) 15.342 4.756 ( -0.270 21.847 5.139) 22.445 5.219 ( -0.511 2.342 0.822) 2.534 6.003 ( 1.279 -0.241 -5.830) 5.973 6.418 ( -0.205 4.064 6.950) 8.053 8.415 ( 0.526 -1.477 10.516) 10.632 8.489 ( -3.882 -11.432 -6.393) 13.661 9.392 ( 0.148 1.512 -25.923) 25.968 10.027 ( 1.054 3.882 6.505) 7.648 11.739 ( -0.761 -3.399 58.989) 59.092 12.174 ( -0.059 0.823 7.674) 7.719 12.977 ( 0.007 0.178 0.003) 0.178 14.123 ( -0.025 0.936 -4.060) 4.167 15.350 ( -0.083 -0.609 3.731) 3.782 15.513 ( 1.814 19.434 -9.631) 21.766 16.804 ( 0.465 5.058 -2.538) 5.678 18.697 ( -1.981 -11.397 -9.108) 14.723 21.109 ( -2.695 -10.477 0.611) 10.836 21.769 ( 3.321 -5.004 -5.194) 7.941 ======================= Grid point 92 (38/105) ======================= q-point: (-0.25 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( -0.000 8.048 -8.912) 12.008 1.398 ( -0.000 11.271 5.750) 12.653 1.419 ( -0.000 0.951 1.663) 1.916 1.895 ( 0.000 -5.977 2.696) 6.557 2.139 ( 0.000 -4.665 3.646) 5.921 2.169 ( 0.000 -4.553 3.002) 5.454 2.296 ( -0.000 7.054 -5.938) 9.221 2.447 ( -0.000 1.441 -4.253) 4.491 2.490 ( 0.000 -3.624 0.816) 3.714 2.632 ( -0.000 3.013 1.478) 3.356 2.661 ( -0.000 11.039 14.348) 18.103 2.998 ( -0.000 2.201 0.162) 2.207 3.202 ( 0.000 -1.506 -0.995) 1.805 3.354 ( 0.000 -0.576 0.484) 0.753 3.586 ( 0.000 -3.949 -2.566) 4.709 3.911 ( 0.000 -6.631 -4.410) 7.964 4.046 ( 0.000 -2.992 14.777) 15.076 4.151 ( -0.000 0.738 1.601) 1.763 4.500 ( 0.000 -3.528 16.630) 17.000 5.187 ( -0.000 1.230 0.366) 1.284 6.009 ( -0.000 0.881 -7.312) 7.365 6.380 ( -0.000 0.099 7.896) 7.896 8.420 ( -0.000 1.175 8.538) 8.618 8.603 ( 0.000 -4.425 -6.900) 8.197 9.379 ( -0.000 0.140 -25.877) 25.877 9.991 ( -0.000 0.980 5.181) 5.273 11.838 ( 0.000 -9.050 66.724) 67.335 12.159 ( -0.000 0.861 6.811) 6.865 12.973 ( -0.000 0.278 -0.061) 0.284 14.105 ( -0.000 1.027 -3.701) 3.841 15.185 ( -0.000 19.573 -8.306) 21.262 15.363 ( 0.000 -0.794 4.388) 4.459 16.738 ( -0.000 2.822 -2.108) 3.523 18.858 ( 0.000 -8.498 -9.821) 12.987 21.246 ( 0.000 -7.434 -0.647) 7.462 21.878 ( 0.000 -4.635 -7.126) 8.500 ======================= Grid point 97 (39/105) ======================= q-point: ( 0.38 0.38 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( 1.930 0.000 8.407) 8.625 1.321 ( 4.011 0.000 3.996) 5.662 1.418 ( -2.310 -0.000 17.485) 17.637 1.454 ( 4.258 0.000 3.897) 5.772 1.870 ( 2.819 0.000 12.007) 12.334 2.203 ( 0.547 0.000 -3.470) 3.513 2.214 ( -12.157 -0.000 -0.137) 12.158 2.493 ( -7.462 -0.000 0.415) 7.473 2.602 ( -2.988 -0.000 -2.530) 3.915 2.702 ( -0.475 -0.000 -3.093) 3.129 2.816 ( 23.325 0.000 2.343) 23.443 3.030 ( 6.293 0.000 1.148) 6.397 3.100 ( 3.619 0.000 -1.758) 4.023 3.357 ( -0.757 -0.000 1.567) 1.740 3.396 ( 0.387 0.000 19.192) 19.196 3.467 ( -2.217 -0.000 0.532) 2.279 3.980 ( -4.287 -0.000 15.836) 16.406 4.199 ( -14.266 -0.000 0.748) 14.286 5.401 ( 1.700 0.000 2.182) 2.766 5.527 ( 0.148 0.000 -0.848) 0.861 5.945 ( 1.062 0.000 -16.046) 16.081 6.722 ( -3.732 -0.000 -0.011) 3.732 7.893 ( -2.837 -0.000 -4.927) 5.685 8.336 ( 0.935 0.000 21.319) 21.340 9.458 ( -0.375 -0.000 -26.604) 26.606 10.199 ( 1.676 0.000 8.550) 8.713 11.735 ( -4.971 -0.000 58.336) 58.548 12.194 ( 0.714 0.000 8.914) 8.942 12.982 ( -0.141 -0.000 0.240) 0.278 14.145 ( 0.765 0.000 -4.489) 4.554 15.339 ( -0.758 -0.000 3.288) 3.374 16.211 ( -4.763 -0.000 -11.949) 12.864 17.201 ( 1.670 0.000 -7.045) 7.240 18.054 ( -1.325 -0.000 -4.506) 4.696 20.679 ( 0.889 0.000 3.533) 3.643 21.587 ( 2.244 0.000 -3.968) 4.558 ======================= Grid point 98 (40/105) ======================= q-point: ( 0.50 0.38 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( 1.277 -1.983 2.711) 3.593 1.328 ( -1.819 -3.128 3.272) 4.878 1.378 ( 0.451 -3.964 4.448) 5.975 1.730 ( 4.852 -9.487 3.840) 11.327 1.937 ( 3.432 -6.314 16.391) 17.897 2.023 ( -7.383 6.403 2.389) 10.061 2.212 ( 1.568 0.155 0.994) 1.863 2.392 ( -8.246 1.094 1.467) 8.447 2.568 ( -1.806 0.840 -2.604) 3.278 2.707 ( -0.091 -0.722 -2.886) 2.977 2.950 ( 3.546 0.230 2.701) 4.464 3.148 ( 2.430 -1.320 -0.412) 2.795 3.244 ( 18.717 -3.593 -1.579) 19.124 3.358 ( 0.724 0.253 -0.089) 0.772 3.389 ( -1.365 2.800 2.820) 4.202 3.455 ( -0.714 -3.318 11.290) 11.789 3.908 ( -10.343 0.427 5.268) 11.616 4.032 ( -6.507 1.717 16.430) 17.755 5.365 ( 1.080 6.005 1.279) 6.234 5.405 ( -0.499 12.315 -1.820) 12.458 5.978 ( 0.725 -1.793 -12.191) 12.343 6.624 ( -1.475 6.341 2.060) 6.828 7.993 ( -1.985 -12.982 -5.188) 14.121 8.356 ( 0.523 -1.342 19.767) 19.819 9.445 ( -0.215 1.044 -26.588) 26.609 10.183 ( 0.886 3.520 8.676) 9.405 11.696 ( -1.954 -0.117 55.402) 55.436 12.197 ( 0.309 0.406 9.062) 9.077 12.981 ( -0.060 0.045 0.101) 0.125 14.148 ( 0.322 0.422 -4.673) 4.703 15.334 ( -0.365 -0.265 2.993) 3.026 16.076 ( -1.180 10.610 -12.306) 16.291 17.095 ( 2.013 11.007 -5.248) 12.359 18.201 ( -2.313 -15.347 -6.279) 16.743 20.754 ( -0.298 -7.463 3.215) 8.131 21.629 ( 1.443 -2.454 -4.130) 5.016 ======================= Grid point 99 (41/105) ======================= q-point: (-0.38 -0.62 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 0.000 -2.180 -1.834) 2.849 1.401 ( 0.000 -5.492 1.474) 5.686 1.521 ( 0.000 -9.337 -2.389) 9.638 1.806 ( 0.000 -2.019 0.876) 2.201 1.821 ( -0.000 8.230 3.296) 8.866 2.197 ( 0.000 -9.993 -2.302) 10.255 2.261 ( -0.000 5.067 0.427) 5.085 2.277 ( 0.000 -7.505 27.518) 28.523 2.529 ( -0.000 2.269 -3.696) 4.337 2.714 ( -0.000 0.273 -1.278) 1.307 2.969 ( -0.000 0.004 0.941) 0.941 3.182 ( 0.000 -0.515 0.172) 0.543 3.238 ( -0.000 10.838 -3.640) 11.433 3.363 ( 0.000 -0.043 -0.368) 0.370 3.471 ( 0.000 -2.092 -1.221) 2.423 3.561 ( 0.000 -13.269 7.512) 15.248 3.809 ( 0.000 -0.582 6.521) 6.547 3.996 ( -0.000 0.055 18.977) 18.977 5.115 ( -0.000 19.671 -1.377) 19.719 5.279 ( -0.000 5.042 1.578) 5.283 6.004 ( 0.000 -0.650 -7.512) 7.540 6.506 ( -0.000 6.256 4.716) 7.834 8.231 ( 0.000 -15.364 -5.733) 16.399 8.389 ( 0.000 -2.049 15.409) 15.545 9.420 ( -0.000 1.645 -26.343) 26.395 10.112 ( -0.000 5.032 7.881) 9.351 11.695 ( 0.000 -1.232 55.450) 55.464 12.188 ( -0.000 0.769 8.512) 8.546 12.979 ( -0.000 0.089 0.037) 0.097 14.139 ( -0.000 0.818 -4.494) 4.567 15.339 ( 0.000 -0.530 3.195) 3.239 15.839 ( -0.000 16.769 -11.331) 20.239 16.930 ( -0.000 9.151 -3.607) 9.836 18.453 ( 0.000 -15.299 -7.915) 17.225 20.909 ( 0.000 -10.784 2.219) 11.010 21.700 ( 0.000 -4.656 -4.539) 6.502 ======================= Grid point 108 (42/105) ======================= q-point: (-0.50 -0.50 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 97 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( 0.000 0.000 2.298) 2.298 1.280 ( 0.000 0.000 3.623) 3.623 1.391 ( 0.000 0.000 16.489) 16.489 1.617 ( 0.000 0.000 3.295) 3.295 1.909 ( -0.000 -0.000 17.399) 17.399 2.041 ( 0.000 0.000 -1.493) 1.493 2.226 ( 0.000 0.000 -2.583) 2.583 2.354 ( -0.000 -0.000 0.375) 0.375 2.565 ( 0.000 0.000 -1.695) 1.695 2.698 ( 0.000 0.000 -4.100) 4.100 2.968 ( 0.000 0.000 3.864) 3.864 3.147 ( 0.000 0.000 -0.310) 0.310 3.345 ( 0.000 0.000 10.833) 10.833 3.355 ( 0.000 0.000 1.502) 1.502 3.431 ( -0.000 -0.000 -1.991) 1.991 3.434 ( -0.000 -0.000 -0.630) 0.630 3.820 ( 0.000 0.000 4.777) 4.777 4.002 ( 0.000 0.000 22.036) 22.036 5.421 ( 0.000 0.000 2.661) 2.661 5.527 ( 0.000 0.000 -1.187) 1.187 5.958 ( 0.000 0.000 -16.767) 16.767 6.674 ( 0.000 0.000 1.227) 1.227 7.862 ( 0.000 0.000 -4.666) 4.666 8.348 ( 0.000 0.000 21.940) 21.940 9.453 ( 0.000 0.000 -26.729) 26.729 10.219 ( 0.000 0.000 9.151) 9.151 11.684 ( 0.000 0.000 54.448) 54.448 12.203 ( 0.000 0.000 9.427) 9.427 12.981 ( 0.000 0.000 0.075) 0.075 14.154 ( 0.000 0.000 -4.866) 4.866 15.330 ( 0.000 0.000 2.752) 2.752 16.155 ( 0.000 0.000 -13.042) 13.042 17.220 ( 0.000 0.000 -6.792) 6.792 18.038 ( 0.000 0.000 -4.658) 4.658 20.691 ( 0.000 0.000 3.687) 3.687 21.615 ( 0.000 0.000 -4.069) 4.069 ======================= Grid point 138 (43/105) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( 0.000 0.000 12.946) 12.946 0.939 ( 0.000 0.000 23.480) 23.480 1.485 ( 0.000 0.000 -14.779) 14.779 1.545 ( 0.000 0.000 19.430) 19.430 1.688 ( 0.000 0.000 -4.448) 4.448 2.152 ( 0.000 0.000 -3.436) 3.436 2.452 ( 0.000 0.000 9.386) 9.386 2.589 ( 0.000 0.000 -5.941) 5.941 2.652 ( 0.000 0.000 2.921) 2.921 2.856 ( 0.000 0.000 7.814) 7.814 2.881 ( 0.000 0.000 0.594) 0.594 2.922 ( 0.000 0.000 4.250) 4.250 3.427 ( 0.000 0.000 3.105) 3.105 3.529 ( 0.000 0.000 2.475) 2.475 3.635 ( 0.000 0.000 0.437) 0.437 3.711 ( 0.000 0.000 -1.996) 1.996 4.121 ( 0.000 0.000 44.984) 44.984 4.591 ( 0.000 0.000 23.732) 23.732 5.262 ( 0.000 0.000 3.210) 3.210 5.443 ( 0.000 0.000 -3.873) 3.873 5.591 ( 0.000 0.000 -15.252) 15.252 6.798 ( 0.000 0.000 2.534) 2.534 8.030 ( 0.000 0.000 -12.849) 12.849 8.710 ( 0.000 0.000 21.705) 21.705 8.867 ( 0.000 0.000 -35.430) 35.430 10.107 ( 0.000 0.000 -1.313) 1.313 12.276 ( 0.000 0.000 9.495) 9.495 12.941 ( 0.000 0.000 -1.098) 1.098 13.995 ( 0.000 0.000 -4.436) 4.436 14.281 ( 0.000 0.000 -8.544) 8.544 15.561 ( 0.000 0.000 10.782) 10.782 16.584 ( 0.000 0.000 -5.762) 5.762 17.301 ( 0.000 0.000 5.762) 5.762 18.072 ( 0.000 0.000 -6.095) 6.095 20.699 ( 0.000 0.000 5.120) 5.120 21.379 ( 0.000 0.000 -5.401) 5.401 ======================= Grid point 139 (44/105) ======================= q-point: ( 0.12 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( 17.012 -0.253 9.584) 19.527 0.916 ( 8.351 -0.210 15.706) 17.790 1.422 ( 0.553 5.206 -10.266) 11.524 1.636 ( -5.464 -10.165 10.359) 15.508 1.807 ( 5.685 -7.160 0.091) 9.143 2.159 ( -1.616 1.122 -1.105) 2.257 2.262 ( -0.284 8.411 7.139) 11.036 2.558 ( -1.513 0.632 2.179) 2.726 2.694 ( -0.591 -3.648 -0.811) 3.783 2.756 ( 0.818 7.260 6.243) 9.610 2.886 ( -4.852 -0.971 2.046) 5.355 2.953 ( 1.277 1.617 2.359) 3.133 3.339 ( -8.673 2.019 3.595) 9.603 3.506 ( 0.377 2.688 2.668) 3.806 3.739 ( -2.010 -8.084 -2.247) 8.628 3.775 ( 6.420 0.843 -3.761) 7.488 4.156 ( 1.689 -3.313 41.361) 41.527 4.572 ( -0.047 2.184 22.818) 22.923 5.241 ( 0.452 4.060 0.929) 4.189 5.298 ( 1.957 9.577 -4.077) 10.591 5.715 ( 0.268 -7.564 -9.024) 11.778 6.747 ( 0.277 5.372 4.581) 7.065 8.109 ( -2.041 -10.004 -12.916) 16.464 8.681 ( 0.697 3.154 20.818) 21.067 8.863 ( 0.264 0.741 -34.755) 34.764 10.095 ( 1.035 2.294 -1.714) 3.045 12.286 ( 1.168 -0.314 9.854) 9.928 12.945 ( 0.117 -0.360 -0.807) 0.892 13.999 ( 0.413 -0.045 -4.364) 4.384 14.204 ( -19.783 -2.327 5.444) 20.650 15.535 ( -0.333 4.090 10.975) 11.717 16.028 ( 2.117 77.581 38.666) 86.708 16.645 ( 2.501 3.814 -0.092) 4.562 18.509 ( -6.506 -20.031 -21.299) 29.953 20.996 ( -3.618 -25.708 -5.836) 26.609 21.399 ( -0.620 -2.807 -5.301) 6.030 ======================= Grid point 140 (45/105) ======================= q-point: ( 0.25 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( 7.007 -3.463 4.851) 9.199 1.191 ( 13.781 -3.528 -2.357) 14.419 1.416 ( 9.009 -2.643 -0.905) 9.432 1.682 ( -5.085 -5.211 5.637) 9.209 1.982 ( 3.768 -6.722 -0.492) 7.722 2.102 ( -3.004 0.129 -2.152) 3.698 2.285 ( 4.395 -1.152 -4.730) 6.558 2.554 ( -3.035 0.651 5.648) 6.445 2.625 ( 1.325 3.810 4.233) 5.848 2.722 ( 0.147 2.831 1.887) 3.405 2.877 ( -1.090 -2.684 5.336) 6.072 2.909 ( 1.130 1.876 -0.386) 2.223 3.209 ( -9.141 0.089 6.029) 10.950 3.450 ( -0.488 3.547 2.959) 4.644 3.704 ( -6.053 7.485 -4.436) 10.599 3.821 ( 2.140 -1.657 -3.390) 4.339 4.241 ( 0.465 -3.967 35.077) 35.304 4.517 ( -0.195 3.850 20.539) 20.898 5.119 ( -0.519 7.562 0.386) 7.590 5.242 ( 2.964 3.456 1.862) 4.919 5.812 ( 0.584 -3.684 -4.642) 5.955 6.661 ( 0.079 4.102 9.750) 10.578 8.283 ( -1.362 -11.708 -13.446) 17.881 8.647 ( 1.631 2.041 18.102) 18.290 8.846 ( 0.202 1.540 -34.066) 34.101 10.052 ( 0.929 3.883 -2.335) 4.626 12.310 ( 1.641 -0.456 10.765) 10.899 12.954 ( 0.115 -0.501 -0.119) 0.528 13.816 ( -26.188 11.066 54.583) 61.543 14.022 ( -0.138 -0.218 -2.374) 2.388 15.142 ( 19.770 33.686 11.183) 40.628 15.534 ( -1.266 2.655 10.100) 10.519 16.658 ( 2.318 -0.194 -2.877) 3.700 18.614 ( -6.628 -5.109 -21.132) 22.729 21.263 ( -3.902 -11.065 -6.527) 13.426 21.456 ( -4.334 -6.655 -5.784) 9.825 ======================= Grid point 141 (46/105) ======================= q-point: ( 0.38 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( 6.841 -6.101 -3.048) 9.659 1.264 ( 1.992 0.444 -5.118) 5.510 1.608 ( 4.375 -4.725 8.310) 10.513 1.837 ( 6.237 -9.765 -8.029) 14.097 2.015 ( -4.608 3.443 -5.749) 8.132 2.119 ( 1.526 -3.282 -1.301) 3.846 2.345 ( 2.100 -1.717 -3.703) 4.591 2.431 ( -2.395 4.206 2.744) 5.564 2.610 ( 1.339 1.371 0.451) 1.969 2.722 ( 6.236 2.264 1.261) 6.753 2.892 ( 3.482 1.024 3.126) 4.790 2.942 ( -3.532 -3.486 -2.020) 5.358 3.158 ( -3.638 -1.808 12.144) 12.805 3.345 ( -7.576 8.045 -1.710) 11.182 3.494 ( -4.463 1.901 1.796) 5.173 3.850 ( 1.697 0.671 -4.485) 4.843 4.302 ( -0.806 -3.983 31.364) 31.626 4.453 ( -0.174 3.201 17.860) 18.146 4.974 ( -0.913 8.067 12.133) 14.598 5.228 ( 1.672 1.473 0.873) 2.393 5.865 ( 0.438 -1.961 -2.607) 3.291 6.618 ( 0.211 1.327 14.359) 14.422 8.442 ( -0.315 -7.330 -13.450) 15.321 8.647 ( 1.219 0.219 14.440) 14.493 8.820 ( 0.089 1.584 -33.543) 33.580 9.996 ( 0.387 3.141 -2.679) 4.146 12.334 ( 1.152 -0.326 11.769) 11.830 12.964 ( 0.106 -0.468 0.238) 0.536 13.399 ( -11.768 9.019 77.025) 78.440 14.031 ( 0.512 -0.176 -4.153) 4.188 15.004 ( 10.524 8.799 -10.841) 17.484 15.491 ( -1.078 1.028 7.940) 8.078 16.688 ( 1.672 -0.390 -3.047) 3.498 18.597 ( -3.904 -1.175 -20.502) 20.903 21.345 ( -0.534 -2.943 -3.924) 4.933 21.496 ( -4.998 -4.344 -5.140) 8.383 ======================= Grid point 142 (47/105) ======================= q-point: (-0.50 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( -0.000 -0.000 -4.811) 4.811 1.266 ( 0.000 0.000 -3.984) 3.984 1.702 ( 0.000 0.000 1.193) 1.193 1.872 ( 0.000 -0.000 -0.979) 0.979 2.069 ( 2.527 -4.573 -4.272) 6.749 2.069 ( -2.527 4.572 -2.755) 5.906 2.382 ( 0.000 0.000 -3.752) 3.752 2.412 ( 0.000 -0.000 -2.930) 2.930 2.617 ( 0.000 -0.000 0.436) 0.436 2.795 ( 0.000 -0.000 1.323) 1.323 2.870 ( 0.000 0.000 -5.046) 5.046 2.984 ( 0.000 -0.000 3.391) 3.391 3.065 ( -0.000 0.000 1.274) 1.274 3.199 ( 0.000 0.000 3.817) 3.817 3.499 ( 0.000 -0.000 10.354) 10.354 3.851 ( 0.000 0.000 -4.735) 4.735 4.347 ( 0.000 -0.000 25.846) 25.846 4.414 ( 0.000 0.000 16.618) 16.618 4.884 ( 0.000 -0.000 20.407) 20.407 5.226 ( 0.000 -0.000 0.312) 0.312 5.885 ( 0.000 -0.000 -2.048) 2.048 6.610 ( 0.000 -0.000 16.039) 16.039 8.505 ( 0.000 -0.000 -12.636) 12.636 8.655 ( 0.000 -0.000 12.458) 12.458 8.804 ( 0.000 -0.000 -33.580) 33.580 9.970 ( 0.000 -0.000 -2.781) 2.781 12.344 ( 0.000 -0.000 12.232) 12.232 12.970 ( 0.000 -0.000 -0.471) 0.471 13.255 ( 0.000 -0.000 80.051) 80.051 14.036 ( 0.000 -0.000 -4.347) 4.347 14.999 ( 0.000 -0.000 -15.213) 15.213 15.476 ( 0.000 -0.000 7.307) 7.307 16.703 ( 0.000 -0.000 -3.056) 3.056 18.582 ( 0.000 -0.000 -20.285) 20.285 21.367 ( 0.000 -0.000 -3.172) 3.172 21.501 ( -0.000 -0.000 -4.604) 4.604 ======================= Grid point 148 (48/105) ======================= q-point: ( 0.12 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( 6.647 0.000 20.677) 21.719 1.046 ( 30.730 0.000 3.656) 30.947 1.428 ( -5.457 -0.000 12.000) 13.183 1.507 ( 1.421 0.000 -11.913) 11.997 1.807 ( 5.647 0.000 2.408) 6.139 2.174 ( 1.144 0.000 -2.113) 2.403 2.304 ( -8.459 -0.000 19.868) 21.594 2.574 ( -1.476 -0.000 -5.751) 5.938 2.590 ( -2.951 -0.000 1.297) 3.224 2.749 ( -3.450 -0.000 2.696) 4.379 2.909 ( -1.703 -0.000 4.043) 4.387 2.964 ( 2.206 0.000 2.669) 3.463 3.245 ( -11.518 -0.000 0.512) 11.529 3.517 ( -1.735 -0.000 2.769) 3.268 3.589 ( -2.897 -0.000 -0.014) 2.897 3.903 ( 6.274 0.000 2.887) 6.907 4.173 ( 5.632 0.000 33.287) 33.760 4.587 ( -0.421 -0.000 24.326) 24.329 5.301 ( 2.931 0.000 2.341) 3.751 5.458 ( 1.352 0.000 -2.786) 3.097 5.599 ( 0.570 0.000 -15.212) 15.222 6.809 ( 0.474 0.000 1.773) 1.835 7.967 ( -4.816 -0.000 -11.999) 12.930 8.719 ( 0.937 0.000 22.871) 22.890 8.874 ( 0.410 0.000 -35.476) 35.478 10.138 ( 2.492 0.000 -1.169) 2.753 12.304 ( 2.268 0.000 10.423) 10.667 12.944 ( 0.221 0.000 -0.227) 0.317 13.926 ( -25.271 -0.000 25.071) 35.597 14.009 ( 1.037 0.000 -4.410) 4.530 15.539 ( -1.867 -0.000 10.012) 10.185 16.498 ( -10.432 -0.000 -5.047) 11.589 17.053 ( -10.259 -0.000 3.035) 10.699 18.042 ( -2.385 -0.000 -6.920) 7.319 20.710 ( 0.923 0.000 5.256) 5.337 21.385 ( 0.933 0.000 -5.437) 5.517 ======================= Grid point 149 (49/105) ======================= q-point: ( 0.25 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 8.471 9.183 13.021) 18.045 1.348 ( 10.533 0.448 -0.430) 10.552 1.461 ( 3.273 -2.639 7.019) 8.182 1.579 ( 7.857 -5.436 -3.567) 10.198 1.906 ( 3.166 -5.119 4.947) 7.791 2.104 ( -1.270 3.981 3.730) 5.602 2.304 ( 3.774 -3.205 2.967) 5.772 2.508 ( -2.571 0.477 2.059) 3.328 2.679 ( -2.523 -7.199 0.419) 7.640 2.725 ( -1.252 -0.036 2.298) 2.617 2.794 ( -3.399 5.614 5.310) 8.442 2.973 ( 0.116 1.146 1.560) 1.939 3.110 ( -8.301 0.649 0.232) 8.329 3.502 ( -1.377 1.915 2.163) 3.201 3.584 ( -7.581 -4.464 -1.771) 8.974 3.904 ( 1.140 3.486 7.696) 8.526 4.241 ( 4.380 0.192 26.509) 26.870 4.560 ( -1.137 2.294 23.752) 23.890 5.261 ( 1.152 8.358 -2.920) 8.928 5.366 ( 3.208 6.490 0.469) 7.255 5.726 ( 0.652 -7.659 -9.399) 12.142 6.749 ( -0.331 5.719 4.432) 7.243 8.027 ( -4.578 -12.490 -12.161) 18.023 8.710 ( 1.828 2.522 22.306) 22.522 8.870 ( 0.207 0.833 -34.808) 34.819 10.141 ( 2.882 3.381 -1.191) 4.600 12.333 ( 2.644 0.115 11.462) 11.763 12.949 ( 0.187 -0.281 1.004) 1.059 13.612 ( -24.355 2.440 51.142) 56.698 14.023 ( 0.955 -0.165 -4.392) 4.497 15.506 ( -2.045 0.993 8.764) 9.054 16.001 ( -4.957 38.145 0.920) 38.477 16.761 ( 6.494 9.844 -1.340) 11.869 18.296 ( -9.673 -19.840 -16.330) 27.456 20.894 ( -3.697 -17.341 1.428) 17.788 21.412 ( 1.887 -1.146 -5.386) 5.821 ======================= Grid point 150 (50/105) ======================= q-point: ( 0.38 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( 7.928 -1.627 2.581) 8.495 1.351 ( 2.827 4.342 -4.955) 7.169 1.520 ( -2.283 -5.724 9.408) 11.246 1.814 ( 9.064 -6.520 -3.915) 11.832 2.019 ( -2.905 2.657 -4.410) 5.911 2.067 ( 4.567 -3.715 3.904) 7.063 2.339 ( -2.499 2.075 -2.680) 4.211 2.468 ( -0.789 1.720 1.933) 2.705 2.658 ( 1.620 2.124 2.869) 3.920 2.765 ( 0.794 -3.336 1.645) 3.803 2.844 ( 1.757 -7.387 1.510) 7.742 2.964 ( 2.533 0.823 5.376) 5.999 3.061 ( -1.363 -3.128 2.973) 4.526 3.397 ( -6.537 7.235 -0.727) 9.778 3.491 ( -6.296 3.482 -0.193) 7.198 3.868 ( -0.660 0.441 -0.459) 0.917 4.265 ( 1.252 0.130 32.741) 32.765 4.491 ( -1.975 3.096 21.828) 22.135 5.110 ( -0.319 9.283 0.976) 9.340 5.302 ( 1.797 4.885 2.068) 5.601 5.832 ( 1.029 -3.787 -5.367) 6.649 6.661 ( -0.130 3.620 10.104) 10.733 8.221 ( -3.963 -14.521 -13.125) 19.971 8.688 ( 1.899 2.490 18.975) 19.232 8.852 ( 0.167 1.530 -33.480) 33.515 10.094 ( 2.544 5.602 -1.500) 6.332 12.356 ( 2.087 0.564 12.437) 12.623 12.957 ( 0.140 -0.458 2.396) 2.443 13.324 ( -15.530 2.818 68.367) 70.165 14.034 ( 0.470 -0.056 -4.556) 4.580 15.429 ( 5.019 17.164 -3.535) 18.229 15.506 ( -0.248 9.334 2.259) 9.607 16.733 ( 3.773 2.833 -3.352) 5.788 18.433 ( -7.920 -10.183 -18.880) 22.866 21.106 ( -6.761 -14.129 -0.364) 15.667 21.466 ( 3.187 -1.738 -5.278) 6.406 ======================= Grid point 151 (51/105) ======================= q-point: ( 0.50 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 0.754 -0.424 -2.678) 2.814 1.317 ( 3.216 2.397 -3.731) 5.478 1.640 ( 1.116 -7.677 -0.487) 7.773 1.873 ( -6.436 3.272 -1.278) 7.332 1.999 ( 3.559 -5.090 -0.610) 6.240 2.059 ( -5.795 1.342 0.857) 6.010 2.350 ( 0.688 -3.613 -4.301) 5.659 2.431 ( -0.231 2.582 -2.384) 3.522 2.648 ( 0.411 2.897 -0.728) 3.015 2.789 ( -2.311 -0.240 -0.468) 2.370 2.957 ( 6.004 2.775 -3.089) 7.300 3.014 ( 3.778 1.449 4.793) 6.273 3.088 ( -1.795 3.660 -1.173) 4.242 3.208 ( 2.720 -1.841 6.534) 7.313 3.444 ( -1.480 -3.013 5.710) 6.624 3.857 ( -1.693 -0.293 -4.618) 4.927 4.292 ( 0.036 -3.031 32.113) 32.256 4.428 ( -1.812 1.531 19.311) 19.456 4.946 ( -1.390 7.965 12.295) 14.715 5.248 ( -0.077 2.680 0.863) 2.816 5.886 ( 1.238 -1.189 -3.015) 3.470 6.622 ( 0.031 1.315 14.440) 14.500 8.391 ( -3.748 -10.118 -13.388) 17.195 8.669 ( 0.803 1.774 14.785) 14.913 8.827 ( 0.362 1.582 -32.279) 32.319 10.027 ( 2.018 4.858 -2.163) 5.688 12.359 ( 0.932 1.102 12.723) 12.804 12.968 ( 0.237 -0.400 1.218) 1.304 13.187 ( -6.397 -2.290 75.918) 76.221 14.035 ( -0.159 0.127 -4.716) 4.720 15.183 ( 4.928 15.674 -14.978) 22.233 15.466 ( -0.987 -0.419 6.871) 6.955 16.724 ( 1.191 1.960 -3.382) 4.086 18.502 ( -3.840 -6.697 -19.476) 20.950 21.223 ( -5.951 -8.853 -0.455) 10.677 21.543 ( 5.036 -1.598 -5.931) 7.943 ======================= Grid point 152 (52/105) ======================= q-point: (-0.38 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( -7.041 5.140 -5.013) 10.056 1.322 ( 3.987 4.200 -2.989) 6.516 1.619 ( -6.948 5.320 4.754) 9.958 1.895 ( 1.984 -4.374 -7.647) 9.030 2.002 ( -1.206 -1.488 -6.703) 6.971 2.109 ( 0.919 -2.384 2.018) 3.256 2.335 ( -3.325 3.184 -5.183) 6.932 2.441 ( 1.960 -0.820 -3.002) 3.677 2.509 ( -9.459 2.102 -2.452) 9.995 2.678 ( -2.792 2.883 1.057) 4.150 2.896 ( 0.920 3.137 2.670) 4.221 3.037 ( 4.745 1.594 0.504) 5.031 3.200 ( 5.439 -2.231 11.755) 13.143 3.315 ( 6.464 -4.361 -2.195) 8.100 3.499 ( 0.798 -2.982 4.638) 5.571 3.837 ( -0.862 0.557 -4.383) 4.502 4.352 ( 0.432 -1.421 25.780) 25.823 4.400 ( -1.177 -0.855 18.063) 18.121 4.870 ( -0.881 -2.456 20.245) 20.413 5.209 ( -1.212 1.021 0.034) 1.585 5.899 ( 0.907 1.314 -2.420) 2.899 6.608 ( -0.159 0.251 15.977) 15.979 8.463 ( -2.949 -2.816 -12.984) 13.609 8.644 ( -0.553 1.342 12.573) 12.657 8.814 ( 0.555 0.440 -32.229) 32.237 9.990 ( 1.332 1.614 -2.970) 3.633 12.342 ( -0.146 1.425 12.051) 12.136 12.970 ( 0.016 0.293 -0.347) 0.455 13.277 ( 1.499 -12.429 80.364) 81.333 14.026 ( -0.631 0.264 -4.662) 4.712 14.979 ( -1.344 11.724 -15.210) 19.251 15.477 ( 0.084 -1.397 7.441) 7.572 16.694 ( -0.559 1.787 -3.060) 3.588 18.580 ( -0.150 -5.182 -20.021) 20.681 21.281 ( -3.660 -4.883 -0.940) 6.175 21.627 ( 6.453 -0.010 -7.705) 10.051 ======================= Grid point 153 (53/105) ======================= q-point: (-0.25 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( -5.437 4.975 -2.992) 7.954 1.236 ( -0.016 10.902 -2.861) 11.271 1.398 ( -8.041 7.097 0.014) 10.725 1.858 ( 5.362 8.470 -0.042) 10.024 2.015 ( -6.244 4.346 -1.034) 7.677 2.113 ( 2.789 -3.874 -8.876) 10.078 2.265 ( -2.832 1.427 -4.263) 5.313 2.448 ( -1.521 -6.577 3.849) 7.771 2.598 ( 0.898 -8.761 -3.197) 9.369 2.692 ( 1.456 -3.880 2.823) 5.015 2.799 ( -3.031 5.777 6.054) 8.900 3.016 ( 1.697 5.712 1.403) 6.122 3.282 ( 4.901 -1.456 11.215) 12.326 3.406 ( 0.061 -2.624 2.723) 3.783 3.601 ( 1.213 -5.587 -3.118) 6.512 3.840 ( 1.549 -0.936 -5.038) 5.353 4.322 ( 0.637 4.099 30.601) 30.881 4.439 ( -0.887 -4.335 18.166) 18.697 4.988 ( 0.320 -9.136 11.814) 14.938 5.187 ( -1.284 -0.332 0.291) 1.358 5.864 ( 0.129 3.186 -2.819) 4.256 6.614 ( -0.122 -1.398 14.199) 14.268 8.423 ( -1.060 4.416 -13.014) 13.784 8.616 ( -0.974 0.427 14.126) 14.166 8.824 ( 0.260 -0.899 -33.007) 33.020 10.002 ( 0.428 -1.588 -3.324) 3.708 12.313 ( -0.540 1.350 10.926) 11.022 12.962 ( -0.026 0.524 -0.412) 0.667 13.684 ( 10.056 -29.472 81.552) 87.295 14.014 ( -0.831 0.079 -3.994) 4.081 14.743 ( -9.186 8.794 -10.932) 16.770 15.510 ( 0.462 -1.972 8.902) 9.130 16.657 ( -0.786 1.448 -2.981) 3.406 18.664 ( 1.573 -3.226 -20.846) 21.153 21.307 ( -1.375 -1.504 -2.434) 3.174 21.667 ( 5.512 4.586 -10.874) 13.025 ======================= Grid point 154 (54/105) ======================= q-point: (-0.12 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( -0.000 6.993 3.727) 7.924 0.958 ( -0.000 13.055 5.175) 14.043 1.337 ( 0.000 -2.770 -7.772) 8.251 1.814 ( -0.000 3.697 14.974) 15.423 1.872 ( -0.000 6.293 -5.493) 8.353 2.162 ( 0.000 -0.340 -4.251) 4.265 2.205 ( -0.000 2.647 -4.203) 4.967 2.586 ( 0.000 -9.620 6.401) 11.555 2.607 ( -0.000 6.441 6.814) 9.376 2.733 ( 0.000 -2.271 -0.026) 2.271 2.854 ( 0.000 -8.426 2.466) 8.779 2.934 ( -0.000 2.966 -0.187) 2.971 3.356 ( 0.000 -2.658 6.983) 7.472 3.453 ( 0.000 -2.957 2.854) 4.110 3.665 ( 0.000 -2.912 -1.949) 3.504 3.873 ( -0.000 0.663 -3.807) 3.865 4.240 ( -0.000 6.115 34.703) 35.238 4.514 ( 0.000 -4.497 20.237) 20.731 5.131 ( 0.000 -7.662 0.308) 7.668 5.197 ( 0.000 -1.948 1.337) 2.363 5.805 ( -0.000 3.818 -4.389) 5.817 6.659 ( 0.000 -4.114 9.652) 10.492 8.296 ( -0.000 9.692 -13.124) 16.315 8.624 ( 0.000 -2.229 17.738) 17.878 8.844 ( 0.000 -1.222 -33.859) 33.881 10.044 ( 0.000 -2.865 -2.773) 3.987 12.289 ( -0.000 0.885 10.047) 10.086 12.953 ( -0.000 0.563 -0.766) 0.950 14.001 ( -0.000 0.338 -4.605) 4.617 14.468 ( -0.000 10.674 -10.465) 14.948 14.594 ( 0.000 -65.052 81.574) 104.337 15.550 ( 0.000 -2.452 11.138) 11.405 16.632 ( -0.000 0.915 -3.044) 3.179 18.697 ( -0.000 1.827 -22.078) 22.154 21.286 ( -0.000 4.599 -5.991) 7.553 21.558 ( -0.000 12.311 -12.372) 17.453 ======================= Grid point 157 (55/105) ======================= q-point: ( 0.25 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( 11.147 0.000 14.377) 18.192 1.276 ( -4.228 -0.000 9.011) 9.953 1.520 ( -0.718 -0.000 -4.296) 4.356 1.634 ( 7.390 0.000 -1.950) 7.642 1.944 ( 11.095 0.000 13.814) 17.718 2.166 ( -1.781 -0.000 -0.763) 1.937 2.302 ( 10.570 0.000 11.943) 15.949 2.509 ( -4.574 -0.000 2.079) 5.024 2.529 ( -1.926 -0.000 -5.917) 6.223 2.726 ( -0.200 -0.000 1.012) 1.032 2.765 ( -10.620 -0.000 2.109) 10.827 2.978 ( 0.321 0.000 -1.587) 1.619 3.047 ( -3.033 -0.000 0.378) 3.057 3.442 ( -3.401 -0.000 1.814) 3.854 3.538 ( -2.111 -0.000 0.867) 2.282 3.918 ( -3.027 -0.000 15.687) 15.976 4.288 ( 1.937 0.000 20.913) 21.002 4.569 ( -1.257 -0.000 24.506) 24.538 5.371 ( 2.774 0.000 0.193) 2.781 5.499 ( 1.735 0.000 -0.239) 1.752 5.614 ( 0.614 0.000 -15.292) 15.305 6.799 ( -1.460 -0.000 2.019) 2.492 7.845 ( -4.863 -0.000 -10.166) 11.269 8.758 ( 2.322 0.000 25.163) 25.270 8.877 ( -0.207 -0.000 -35.538) 35.538 10.212 ( 3.611 0.000 -0.426) 3.637 12.368 ( 2.943 0.000 12.652) 12.989 12.949 ( 0.149 0.000 3.312) 3.316 13.378 ( -18.887 -0.000 58.261) 61.246 14.033 ( 0.840 0.000 -4.617) 4.693 15.483 ( -2.718 -0.000 7.954) 8.405 16.158 ( -14.701 -0.000 -11.848) 18.881 16.992 ( 1.508 0.000 -7.058) 7.218 17.976 ( -2.955 -0.000 -8.642) 9.134 20.739 ( 1.472 0.000 5.615) 5.805 21.427 ( 2.461 0.000 -6.203) 6.673 ======================= Grid point 158 (56/105) ======================= q-point: ( 0.38 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( 4.070 6.380 7.139) 10.404 1.414 ( 2.463 -3.835 6.516) 7.952 1.438 ( -1.717 3.911 3.584) 5.575 1.746 ( 0.206 -7.056 -0.245) 7.063 2.024 ( 0.944 2.024 1.086) 2.483 2.154 ( 4.000 1.815 3.469) 5.597 2.345 ( -5.238 3.137 1.026) 6.191 2.503 ( 2.867 0.962 0.031) 3.024 2.627 ( 0.217 -8.604 1.474) 8.732 2.702 ( 2.280 -2.835 1.825) 4.070 2.731 ( 1.390 -4.678 4.819) 6.859 2.993 ( 2.637 0.221 -1.426) 3.006 3.043 ( 1.613 -1.071 -0.510) 2.002 3.405 ( -4.525 1.780 -0.518) 4.890 3.482 ( -2.935 2.552 1.644) 4.222 3.851 ( -5.514 1.380 8.395) 10.138 4.290 ( -0.198 0.542 28.605) 28.611 4.523 ( -1.952 2.997 24.677) 24.935 5.290 ( 1.368 10.691 -3.665) 11.384 5.421 ( 1.214 6.283 1.685) 6.617 5.742 ( 0.646 -7.936 -9.866) 12.678 6.728 ( -1.324 4.588 5.345) 7.167 7.921 ( -4.062 -13.030 -10.403) 17.161 8.761 ( 2.336 2.673 23.200) 23.470 8.869 ( -0.283 0.559 -33.687) 33.692 10.217 ( 3.235 4.141 -0.135) 5.256 12.395 ( 2.382 0.699 13.705) 13.928 12.952 ( 0.094 -0.258 7.122) 7.128 13.187 ( -12.323 0.803 63.228) 64.423 14.040 ( 0.369 0.107 -4.905) 4.921 15.453 ( -2.267 -0.073 6.718) 7.091 15.854 ( -6.402 16.740 -15.986) 24.016 16.895 ( 4.525 9.418 -5.782) 11.941 18.112 ( -5.950 -15.097 -13.646) 21.202 20.844 ( -0.843 -9.584 4.568) 10.651 21.471 ( 2.758 -1.617 -6.394) 7.149 ======================= Grid point 159 (57/105) ======================= q-point: ( 0.50 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( 1.382 1.071 1.708) 2.444 1.378 ( 1.459 1.043 -0.161) 1.801 1.516 ( 0.325 -6.487 1.296) 6.624 1.822 ( -2.651 -1.337 1.715) 3.428 1.982 ( -3.214 2.364 -1.648) 4.317 2.051 ( -2.169 2.366 0.231) 3.218 2.319 ( 0.057 -0.188 -0.499) 0.537 2.471 ( -1.152 2.869 -2.431) 3.932 2.679 ( -0.962 -0.859 0.206) 1.306 2.747 ( -0.076 -3.294 0.909) 3.418 2.979 ( 2.582 -4.424 8.064) 9.554 3.094 ( 11.404 -4.382 -1.252) 12.281 3.133 ( 7.857 -4.528 0.013) 9.068 3.233 ( -3.864 9.440 -0.309) 10.204 3.413 ( -2.889 1.422 1.770) 3.674 3.775 ( -7.462 -2.024 -1.162) 7.819 4.278 ( -0.214 0.122 36.297) 36.298 4.442 ( -1.858 3.316 23.094) 23.405 5.106 ( 0.034 11.440 1.579) 11.549 5.319 ( -0.207 5.876 1.734) 6.130 5.855 ( 0.878 -4.355 -6.206) 7.632 6.655 ( -0.357 2.726 10.480) 10.835 8.124 ( -3.644 -14.779 -11.179) 18.885 8.730 ( 1.447 3.441 17.544) 17.937 8.852 ( -0.050 1.127 -30.639) 30.660 10.155 ( 2.309 6.458 -0.631) 6.888 12.397 ( 1.298 1.556 13.943) 14.089 12.962 ( 0.359 -0.640 9.417) 9.445 13.077 ( -6.551 -1.070 65.327) 65.664 14.038 ( -0.074 0.315 -5.175) 5.185 15.438 ( -1.087 -0.421 5.709) 5.826 15.529 ( 0.499 17.269 -17.844) 24.837 16.810 ( 2.480 5.964 -4.746) 8.015 18.282 ( -4.624 -12.484 -16.779) 21.419 20.998 ( -2.652 -10.421 3.217) 11.224 21.546 ( 3.032 -3.178 -6.751) 8.054 ======================= Grid point 160 (58/105) ======================= q-point: (-0.38 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( -3.356 6.476 -2.304) 7.649 1.426 ( 5.369 0.234 -1.680) 5.631 1.598 ( -5.494 -1.323 -0.686) 5.693 1.805 ( 1.696 -4.775 -5.489) 7.471 1.906 ( -4.680 -2.171 4.493) 6.841 2.119 ( 6.315 -2.599 -2.325) 7.214 2.296 ( -6.196 -1.676 -2.825) 7.013 2.409 ( -0.975 2.261 -3.895) 4.608 2.625 ( -0.239 10.079 -4.757) 11.148 2.704 ( -3.732 3.994 -2.030) 5.831 2.981 ( 0.804 4.331 3.538) 5.650 3.096 ( 2.924 0.165 5.583) 6.305 3.219 ( 4.556 -2.049 7.400) 8.928 3.344 ( 2.797 0.231 -0.570) 2.864 3.435 ( 3.962 -5.788 0.298) 7.021 3.769 ( -4.944 -6.207 -4.808) 9.278 4.303 ( 0.688 -3.201 33.893) 34.051 4.382 ( -1.673 1.098 20.828) 20.924 4.921 ( -0.572 8.861 12.317) 15.184 5.234 ( -0.661 3.355 0.455) 3.450 5.912 ( 0.747 -1.254 -3.696) 3.973 6.620 ( -0.092 1.289 14.426) 14.484 8.309 ( -2.338 -10.599 -11.703) 15.962 8.684 ( 0.377 3.126 13.216) 13.585 8.833 ( 0.124 1.114 -30.005) 30.026 10.069 ( 1.159 5.517 -1.886) 5.945 12.374 ( 0.322 2.089 13.139) 13.308 12.974 ( 0.227 0.034 0.486) 0.537 13.093 ( -1.950 -7.532 76.764) 77.158 14.028 ( -0.244 0.506 -5.219) 5.250 15.249 ( 1.167 17.240 -17.696) 24.733 15.450 ( -0.371 -1.495 6.408) 6.590 16.741 ( 0.329 4.064 -3.717) 5.518 18.437 ( -1.518 -9.988 -18.431) 21.018 21.131 ( -1.906 -8.415 1.872) 8.829 21.641 ( 2.571 -3.794 -7.812) 9.058 ======================= Grid point 161 (59/105) ======================= q-point: (-0.25 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( -0.000 6.695 -4.715) 8.189 1.431 ( -0.000 4.701 -0.474) 4.725 1.461 ( -0.000 9.319 0.528) 9.334 1.933 ( 0.000 -3.875 1.299) 4.087 1.985 ( 0.000 -8.964 -13.209) 15.964 2.170 ( -0.000 11.281 -7.172) 13.368 2.238 ( 0.000 -2.170 2.629) 3.409 2.374 ( -0.000 0.190 -1.937) 1.946 2.472 ( 0.000 -2.295 -2.820) 3.636 2.649 ( -0.000 0.647 0.093) 0.653 2.913 ( -0.000 5.610 2.357) 6.085 3.103 ( -0.000 2.474 4.125) 4.810 3.279 ( 0.000 -1.963 13.306) 13.450 3.364 ( 0.000 -1.850 0.515) 1.920 3.534 ( 0.000 -3.978 -2.802) 4.866 3.827 ( 0.000 -2.199 -4.816) 5.294 4.364 ( 0.000 -0.722 27.131) 27.141 4.375 ( 0.000 -2.017 18.438) 18.548 4.858 ( 0.000 -3.437 20.014) 20.307 5.190 ( -0.000 1.389 -0.261) 1.414 5.912 ( -0.000 1.773 -2.842) 3.349 6.605 ( -0.000 0.317 15.922) 15.925 8.418 ( 0.000 -3.734 -12.340) 12.893 8.637 ( -0.000 2.355 12.227) 12.451 8.821 ( -0.000 0.289 -31.397) 31.398 10.009 ( -0.000 2.105 -3.130) 3.772 12.340 ( -0.000 2.016 11.878) 12.048 12.970 ( -0.000 0.391 -0.287) 0.485 13.299 ( 0.000 -18.379 80.822) 82.885 14.017 ( -0.000 0.581 -5.039) 5.072 14.959 ( -0.000 17.222 -15.223) 22.985 15.478 ( 0.000 -1.964 7.573) 7.824 16.686 ( -0.000 2.497 -3.065) 3.953 18.578 ( 0.000 -7.260 -19.761) 21.053 21.238 ( 0.000 -5.359 0.067) 5.359 21.712 ( 0.000 -1.906 -9.604) 9.792 ======================= Grid point 166 (60/105) ======================= q-point: ( 0.38 0.38 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( -2.996 -0.000 7.370) 7.956 1.411 ( -0.712 -0.000 4.950) 5.001 1.556 ( 8.287 0.000 6.394) 10.467 1.620 ( -2.448 -0.000 5.101) 5.658 2.104 ( -1.016 -0.000 5.474) 5.567 2.139 ( 0.411 0.000 -2.504) 2.538 2.294 ( -5.851 -0.000 11.432) 12.842 2.464 ( -4.855 -0.000 -4.183) 6.409 2.561 ( -2.000 -0.000 -1.371) 2.425 2.658 ( -4.278 -0.000 -0.724) 4.339 2.855 ( 22.516 0.000 1.338) 22.556 3.040 ( 2.272 0.000 0.526) 2.332 3.052 ( 5.381 0.000 -3.198) 6.260 3.390 ( -1.102 -0.000 1.686) 2.014 3.473 ( -3.414 -0.000 0.010) 3.414 3.772 ( -10.260 -0.000 5.857) 11.814 4.281 ( -1.273 -0.000 34.328) 34.352 4.526 ( -2.196 -0.000 26.219) 26.310 5.431 ( 2.460 0.000 -0.190) 2.467 5.518 ( -0.343 -0.000 0.535) 0.636 5.625 ( 0.335 0.000 -15.637) 15.641 6.752 ( -2.083 -0.000 3.681) 4.229 7.762 ( -2.211 -0.000 -8.724) 9.000 8.814 ( 2.100 0.000 27.240) 27.321 8.867 ( -0.480 -0.000 -35.541) 35.544 10.289 ( 2.665 0.000 0.883) 2.808 12.427 ( 1.885 0.000 14.900) 15.019 12.952 ( 0.173 0.000 15.918) 15.919 13.076 ( -7.850 -0.000 56.732) 57.272 14.044 ( 0.114 0.000 -5.282) 5.284 15.426 ( -1.937 -0.000 5.671) 5.993 15.893 ( -7.816 -0.000 -20.803) 22.223 17.034 ( 1.523 0.000 -9.567) 9.688 17.919 ( -1.800 -0.000 -10.000) 10.161 20.772 ( 1.160 0.000 6.012) 6.123 21.483 ( 1.990 0.000 -6.800) 7.085 ======================= Grid point 167 (61/105) ======================= q-point: ( 0.50 0.38 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( -0.969 0.855 5.574) 5.722 1.399 ( -0.957 -0.569 4.273) 4.415 1.472 ( 0.685 4.095 6.013) 7.307 1.778 ( 2.698 -5.557 1.404) 6.335 2.006 ( -3.052 4.510 0.118) 5.447 2.072 ( -1.892 4.163 -1.521) 4.819 2.329 ( 0.316 0.422 1.474) 1.566 2.495 ( -0.285 -2.661 2.664) 3.776 2.538 ( -4.253 -9.027 6.290) 11.796 2.651 ( -1.775 -2.931 -2.191) 4.066 2.991 ( 2.544 1.289 1.864) 3.407 3.137 ( 4.159 -2.367 -0.730) 4.841 3.203 ( 19.437 -3.373 -2.296) 19.861 3.353 ( 0.162 5.055 -0.528) 5.085 3.402 ( -3.601 2.160 0.427) 4.221 3.631 ( -13.819 -0.832 -0.217) 13.846 4.270 ( -0.749 -0.117 40.045) 40.052 4.481 ( -1.256 2.581 26.177) 26.334 5.321 ( 1.011 12.483 -4.020) 13.153 5.425 ( -0.376 6.133 2.313) 6.565 5.753 ( 0.256 -8.299 -10.333) 13.256 6.700 ( -0.818 3.074 6.338) 7.091 7.856 ( -1.430 -11.857 -9.073) 14.998 8.803 ( 0.948 3.065 18.875) 19.145 8.864 ( -0.081 0.263 -27.913) 27.914 10.274 ( 1.420 4.410 0.937) 4.727 12.434 ( 0.904 1.100 15.255) 15.321 12.958 ( 0.602 -0.355 31.663) 31.671 13.007 ( -4.020 -0.058 42.726) 42.915 14.042 ( -0.043 0.234 -5.553) 5.558 15.413 ( -0.949 -0.577 5.114) 5.233 15.744 ( -2.615 9.205 -22.220) 24.193 16.964 ( 1.463 7.979 -7.872) 11.304 18.022 ( -1.890 -11.944 -12.768) 17.586 20.838 ( 0.024 -6.275 5.522) 8.359 21.521 ( 1.250 -2.276 -6.977) 7.445 ======================= Grid point 168 (62/105) ======================= q-point: (-0.38 -0.62 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( -0.000 3.181 2.057) 3.788 1.436 ( 0.000 -2.771 2.079) 3.465 1.477 ( 0.000 -5.002 -1.135) 5.129 1.804 ( -0.000 2.019 -0.688) 2.133 1.899 ( -0.000 4.127 4.693) 6.250 2.090 ( 0.000 -4.816 -6.437) 8.039 2.277 ( -0.000 3.511 0.844) 3.610 2.450 ( -0.000 2.991 -4.063) 5.046 2.680 ( 0.000 -1.435 -2.186) 2.615 2.721 ( 0.000 -4.710 6.192) 7.780 3.000 ( 0.000 -1.504 6.361) 6.537 3.174 ( -0.000 6.111 -0.425) 6.126 3.226 ( -0.000 0.956 3.017) 3.165 3.358 ( -0.000 0.749 -0.263) 0.794 3.438 ( 0.000 -1.678 -2.170) 2.743 3.564 ( 0.000 -8.440 -4.165) 9.412 4.271 ( 0.000 -0.838 40.404) 40.413 4.418 ( -0.000 3.578 23.510) 23.780 5.108 ( -0.000 12.509 1.855) 12.646 5.312 ( -0.000 6.186 1.505) 6.366 5.866 ( 0.000 -4.724 -6.615) 8.129 6.649 ( -0.000 2.263 10.650) 10.888 8.078 ( 0.000 -14.230 -10.162) 17.485 8.747 ( -0.000 3.809 14.872) 15.353 8.852 ( -0.000 1.002 -27.393) 27.412 10.184 ( -0.000 6.650 -0.188) 6.653 12.412 ( -0.000 1.954 14.476) 14.607 12.978 ( -0.000 0.089 -0.182) 0.203 12.992 ( 0.000 -2.888 75.644) 75.699 14.036 ( -0.000 0.449 -5.527) 5.545 15.423 ( 0.000 -1.200 5.454) 5.584 15.530 ( -0.000 14.498 -20.808) 25.361 16.840 ( -0.000 7.075 -5.428) 8.917 18.228 ( 0.000 -12.933 -15.950) 20.535 20.970 ( 0.000 -8.941 4.118) 9.844 21.584 ( 0.000 -4.018 -7.330) 8.359 ======================= Grid point 177 (63/105) ======================= q-point: (-0.50 -0.50 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 97 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( 0.000 0.000 6.659) 6.659 1.375 ( 0.000 0.000 6.085) 6.085 1.590 ( 0.000 0.000 5.811) 5.811 1.691 ( 0.000 0.000 3.871) 3.871 2.025 ( 0.000 0.000 -0.039) 0.039 2.179 ( 0.000 0.000 -1.444) 1.444 2.269 ( 0.000 0.000 16.402) 16.402 2.347 ( -0.000 -0.000 -1.760) 1.760 2.534 ( 0.000 0.000 -1.402) 1.402 2.609 ( 0.000 0.000 -4.435) 4.435 3.020 ( 0.000 0.000 1.849) 1.849 3.137 ( 0.000 0.000 -0.658) 0.658 3.381 ( 0.000 0.000 0.950) 0.950 3.397 ( 0.000 0.000 -1.624) 1.624 3.416 ( -0.000 -0.000 -1.341) 1.341 3.444 ( -0.000 -0.000 -2.015) 2.015 4.264 ( 0.000 0.000 42.469) 42.469 4.494 ( 0.000 0.000 27.650) 27.650 5.479 ( -0.000 -0.000 3.012) 3.012 5.492 ( 0.000 0.000 -2.465) 2.465 5.629 ( 0.000 0.000 -15.849) 15.849 6.725 ( 0.000 0.000 4.552) 4.552 7.738 ( 0.000 0.000 -8.265) 8.265 8.841 ( 0.000 0.000 28.123) 28.123 8.861 ( 0.000 0.000 -35.530) 35.530 10.322 ( 0.000 0.000 1.594) 1.594 12.449 ( 0.000 0.000 15.845) 15.845 12.963 ( -0.000 -0.000 74.810) 74.810 12.979 ( 0.000 0.000 -0.281) 0.281 14.044 ( 0.000 0.000 -5.716) 5.716 15.402 ( 0.000 0.000 4.683) 4.683 15.802 ( 0.000 0.000 -23.743) 23.743 17.052 ( 0.000 0.000 -10.035) 10.035 17.897 ( 0.000 0.000 -10.461) 10.461 20.786 ( 0.000 0.000 6.186) 6.186 21.508 ( 0.000 0.000 -6.997) 6.997 ======================= Grid point 207 (64/105) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( 0.000 0.000 8.065) 8.065 1.210 ( 0.000 0.000 -13.674) 13.674 1.353 ( 0.000 0.000 19.867) 19.867 1.656 ( 0.000 0.000 1.932) 1.932 1.765 ( 0.000 0.000 5.878) 5.878 2.066 ( 0.000 0.000 -5.895) 5.895 2.481 ( 0.000 0.000 -4.994) 4.994 2.515 ( 0.000 0.000 -1.614) 1.614 2.771 ( 0.000 0.000 7.412) 7.412 2.893 ( 0.000 0.000 0.611) 0.611 2.978 ( 0.000 0.000 4.931) 4.931 2.996 ( 0.000 0.000 3.366) 3.366 3.489 ( 0.000 0.000 3.741) 3.741 3.573 ( 0.000 0.000 2.067) 2.067 3.634 ( 0.000 0.000 -0.580) 0.580 3.672 ( 0.000 0.000 -2.087) 2.087 5.003 ( 0.000 0.000 18.202) 18.202 5.093 ( 0.000 0.000 52.586) 52.586 5.314 ( 0.000 0.000 2.056) 2.056 5.356 ( 0.000 0.000 -5.050) 5.050 5.358 ( 0.000 0.000 -5.952) 5.952 6.900 ( 0.000 0.000 8.827) 8.827 7.756 ( 0.000 0.000 -15.751) 15.751 8.113 ( 0.000 0.000 -44.121) 44.121 9.126 ( 0.000 0.000 21.526) 21.526 10.017 ( 0.000 0.000 -8.025) 8.025 12.475 ( 0.000 0.000 11.107) 11.107 12.907 ( 0.000 0.000 -2.755) 2.755 13.916 ( 0.000 0.000 -3.443) 3.443 14.106 ( 0.000 0.000 -9.401) 9.401 15.789 ( 0.000 0.000 12.853) 12.853 16.448 ( 0.000 0.000 -8.602) 8.602 17.431 ( 0.000 0.000 7.895) 7.895 17.935 ( 0.000 0.000 -8.194) 8.194 20.815 ( 0.000 0.000 6.985) 6.985 21.259 ( 0.000 0.000 -7.214) 7.214 ======================= Grid point 208 (65/105) ======================= q-point: ( 0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( 13.849 0.295 4.341) 14.517 1.218 ( 2.665 2.150 -5.428) 6.418 1.255 ( 3.736 7.290 13.237) 15.567 1.684 ( -1.597 -5.089 2.225) 5.779 1.874 ( 2.666 -5.996 1.227) 6.676 2.092 ( 2.159 -1.401 -5.213) 5.814 2.327 ( -1.877 10.937 2.441) 11.363 2.618 ( -1.050 -4.871 0.398) 4.999 2.678 ( -1.932 0.705 1.236) 2.400 2.843 ( -4.223 4.749 1.209) 6.469 2.913 ( 1.285 5.661 2.475) 6.311 3.002 ( 1.263 3.004 2.020) 3.834 3.419 ( -9.215 -0.300 4.600) 10.303 3.555 ( 0.129 2.169 2.307) 3.169 3.681 ( -3.374 -4.353 -3.420) 6.483 3.708 ( 5.108 1.183 -3.009) 6.045 4.963 ( 0.441 4.815 17.002) 17.677 5.085 ( 0.599 0.761 43.967) 43.978 5.231 ( -0.610 3.164 9.516) 10.047 5.299 ( 3.025 3.713 1.859) 5.137 5.554 ( 0.379 -11.093 -7.740) 13.532 6.896 ( 0.095 0.024 11.555) 11.555 7.831 ( -1.823 -9.205 -16.334) 18.837 8.114 ( 0.582 0.295 -43.572) 43.577 9.093 ( 1.072 4.240 21.392) 21.835 9.997 ( 1.190 3.169 -8.427) 9.082 12.491 ( 1.777 -0.637 11.387) 11.542 12.915 ( 0.501 -0.597 -2.510) 2.628 13.923 ( 1.000 -0.178 -3.035) 3.200 14.144 ( 0.348 -4.166 -7.637) 8.706 15.759 ( -1.459 2.564 12.486) 12.830 16.349 ( -5.035 15.028 -2.529) 16.049 16.890 ( -3.483 32.650 24.655) 41.062 18.123 ( -4.551 -10.927 -19.721) 23.001 20.972 ( -0.740 -15.076 2.069) 15.235 21.287 ( -0.114 -3.150 -6.465) 7.192 ======================= Grid point 209 (66/105) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 8.300 4.203 4.660) 10.405 1.173 ( 4.139 3.106 2.220) 5.631 1.388 ( 13.862 -5.508 -2.669) 15.153 1.763 ( -1.746 -5.079 3.463) 6.391 1.925 ( 0.110 2.941 -5.835) 6.535 2.112 ( -0.147 2.327 1.896) 3.005 2.210 ( 3.672 -0.717 -0.304) 3.754 2.613 ( -3.204 0.979 -0.251) 3.359 2.660 ( -2.148 5.880 1.149) 6.365 2.775 ( 1.422 1.790 2.655) 3.504 2.827 ( -2.174 -2.273 -4.526) 5.512 2.943 ( 3.040 6.409 0.036) 7.093 3.333 ( -9.142 -2.912 5.852) 11.239 3.500 ( -1.701 3.709 1.650) 4.401 3.612 ( -5.475 4.826 -3.386) 8.045 3.743 ( 1.935 0.111 -4.678) 5.064 4.863 ( 0.338 6.908 15.071) 16.582 5.094 ( 0.237 -0.642 38.642) 38.648 5.208 ( -0.016 -0.182 13.864) 13.866 5.280 ( 2.934 2.460 7.567) 8.481 5.719 ( 0.315 -7.706 -4.967) 9.173 6.915 ( 0.185 -1.976 16.878) 16.994 7.985 ( -1.821 -10.034 -19.713) 22.195 8.119 ( 0.927 -0.178 -40.194) 40.205 9.026 ( 1.931 5.174 20.367) 21.103 9.941 ( 1.424 4.934 -9.194) 10.531 12.532 ( 2.556 -0.952 12.091) 12.395 12.934 ( 0.567 -0.716 -1.955) 2.158 13.942 ( 1.432 -0.274 -1.950) 2.434 14.251 ( 0.488 -7.860 -1.957) 8.114 15.612 ( -3.410 22.320 23.903) 32.881 15.793 ( -7.132 18.006 19.779) 27.682 16.655 ( 1.785 3.042 6.034) 6.989 18.162 ( -5.613 -2.535 -26.302) 27.014 21.188 ( -1.889 -10.658 -1.521) 10.931 21.351 ( -1.434 -4.980 -5.362) 7.457 ======================= Grid point 210 (67/105) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( 6.398 -1.763 1.896) 6.902 1.187 ( 2.027 0.265 -2.976) 3.610 1.624 ( 6.496 -3.831 -7.048) 10.323 1.791 ( 0.283 1.075 -3.732) 3.894 1.864 ( 1.947 0.074 0.334) 1.977 2.103 ( -0.285 -0.050 -1.708) 1.732 2.294 ( 1.654 -2.747 -1.459) 3.523 2.474 ( -1.129 7.352 -1.678) 7.625 2.590 ( 1.645 3.260 1.018) 3.791 2.763 ( 3.722 0.617 2.486) 4.518 2.854 ( -3.124 2.291 -3.062) 4.938 2.917 ( 1.119 -4.210 -2.101) 4.836 3.284 ( -7.861 2.193 2.711) 8.600 3.337 ( -5.658 5.356 2.266) 8.114 3.539 ( -0.961 -1.526 0.646) 1.915 3.747 ( 1.208 1.230 -6.075) 6.315 4.759 ( -0.129 4.837 14.331) 15.126 5.096 ( 0.037 0.309 34.779) 34.780 5.225 ( -0.019 -1.487 14.423) 14.499 5.273 ( 1.225 1.608 14.595) 14.735 5.822 ( 0.251 -4.028 -1.890) 4.456 6.955 ( 0.247 -2.036 20.754) 20.855 8.079 ( -0.562 -2.251 -37.626) 37.698 8.163 ( 0.316 -3.943 -22.177) 22.527 8.974 ( 1.568 3.117 18.575) 18.900 9.876 ( 0.873 3.809 -9.726) 10.481 12.574 ( 1.857 -0.714 12.847) 13.001 12.949 ( 0.277 -0.407 -1.462) 1.542 13.961 ( 1.004 -0.177 -0.858) 1.333 14.422 ( 0.645 -11.587 8.267) 14.249 15.062 ( -3.530 26.378 35.195) 44.125 15.656 ( -2.269 2.042 8.925) 9.432 16.658 ( 1.322 -0.004 1.721) 2.170 18.126 ( -3.484 -0.289 -29.068) 29.278 21.293 ( -0.574 -4.091 -1.432) 4.372 21.403 ( -2.326 -3.386 -4.570) 6.145 ======================= Grid point 211 (68/105) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( -0.000 -0.000 -0.502) 0.502 1.192 ( 0.000 -0.000 -3.956) 3.956 1.664 ( 0.000 -0.000 -4.763) 4.763 1.752 ( 0.000 0.000 -9.100) 9.100 1.988 ( 0.000 -0.000 -2.650) 2.650 2.039 ( 0.000 -0.000 -2.439) 2.439 2.347 ( 0.000 0.000 0.529) 0.529 2.379 ( 0.000 0.000 0.036) 0.036 2.594 ( 0.000 -0.000 -1.709) 1.709 2.758 ( -0.000 -0.000 -3.916) 3.916 2.848 ( 0.000 0.000 1.549) 1.549 3.003 ( 0.000 -0.000 -4.257) 4.257 3.095 ( -0.000 0.000 7.431) 7.431 3.296 ( 0.000 -0.000 4.667) 4.667 3.563 ( 0.000 -0.000 -1.893) 1.893 3.741 ( 0.000 0.000 -6.502) 6.502 4.714 ( 0.000 0.000 14.434) 14.434 5.093 ( 0.000 -0.000 32.511) 32.511 5.247 ( -0.000 -0.000 17.461) 17.461 5.256 ( 0.000 0.000 15.718) 15.718 5.858 ( 0.000 -0.000 -0.722) 0.722 6.976 ( 0.000 -0.000 22.032) 22.032 8.089 ( 0.000 -0.000 -41.934) 41.934 8.205 ( 0.000 -0.000 -17.793) 17.793 8.957 ( 0.000 -0.000 17.665) 17.665 9.847 ( 0.000 -0.000 -9.888) 9.888 12.592 ( 0.000 -0.000 13.183) 13.183 12.954 ( 0.000 -0.000 -1.281) 1.281 13.969 ( 0.000 -0.000 -0.422) 0.422 14.666 ( 0.000 -0.000 -19.234) 19.234 14.677 ( -0.000 0.000 65.218) 65.218 15.625 ( 0.000 -0.000 7.881) 7.881 16.668 ( 0.000 -0.000 0.971) 0.971 18.107 ( 0.000 -0.000 -29.802) 29.802 21.324 ( 0.000 -0.000 -1.224) 1.224 21.416 ( -0.000 -0.000 -4.140) 4.140 ======================= Grid point 217 (69/105) ======================= q-point: ( 0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( 20.843 0.000 -0.712) 20.856 1.277 ( 5.080 0.000 -9.538) 10.807 1.398 ( 3.883 0.000 16.814) 17.257 1.593 ( -1.852 -0.000 8.247) 8.452 1.866 ( 6.452 0.000 2.691) 6.991 2.118 ( 3.766 0.000 -4.213) 5.651 2.466 ( -1.365 -0.000 -4.980) 5.164 2.486 ( -2.191 -0.000 0.326) 2.215 2.680 ( -6.077 -0.000 7.060) 9.315 2.781 ( -5.812 -0.000 0.858) 5.875 2.999 ( -0.028 -0.000 4.925) 4.925 3.021 ( 0.430 0.000 2.912) 2.944 3.280 ( -13.629 -0.000 3.578) 14.090 3.554 ( -4.275 -0.000 -0.735) 4.337 3.589 ( -0.773 -0.000 1.689) 1.857 3.806 ( 6.209 0.000 -5.761) 8.471 5.012 ( 0.457 0.000 18.813) 18.819 5.108 ( 1.349 0.000 52.825) 52.842 5.307 ( 0.308 0.000 -2.246) 2.267 5.370 ( 0.886 0.000 -5.841) 5.907 5.421 ( 4.134 0.000 -0.748) 4.201 6.903 ( 0.092 0.000 8.476) 8.476 7.708 ( -3.574 -0.000 -15.234) 15.647 8.123 ( 0.605 0.000 -43.587) 43.591 9.150 ( 2.142 0.000 22.044) 22.148 10.050 ( 2.736 0.000 -7.949) 8.407 12.518 ( 3.459 0.000 11.566) 12.073 12.920 ( 1.005 0.000 -2.340) 2.547 13.939 ( 1.728 0.000 -2.384) 2.944 14.117 ( 1.130 0.000 -0.260) 1.160 15.751 ( -3.182 -0.000 12.054) 12.467 16.375 ( -8.073 -0.000 -7.990) 11.358 17.187 ( -16.274 -0.000 10.434) 19.331 17.881 ( -4.327 -0.000 -10.080) 10.970 20.827 ( 1.046 0.000 6.981) 7.059 21.264 ( 0.687 0.000 -7.161) 7.194 ======================= Grid point 218 (70/105) ======================= q-point: ( 0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( 8.107 9.845 3.036) 13.109 1.315 ( 5.218 5.065 0.811) 7.317 1.473 ( 12.058 -3.928 -1.533) 12.774 1.667 ( 1.893 -5.348 9.592) 11.145 1.967 ( 5.225 0.011 0.830) 5.290 2.152 ( 1.798 1.110 0.865) 2.283 2.286 ( -0.137 7.267 -0.611) 7.294 2.563 ( -3.099 -1.322 1.870) 3.853 2.647 ( -1.152 -6.683 -2.793) 7.334 2.725 ( -3.318 1.807 -2.178) 4.361 2.908 ( -3.327 6.378 4.853) 8.678 3.032 ( 0.639 0.798 2.355) 2.568 3.146 ( -11.362 -3.802 5.292) 13.098 3.505 ( -6.323 0.362 -3.109) 7.056 3.578 ( -1.975 0.273 2.219) 2.983 3.821 ( 2.585 3.858 -6.631) 8.095 4.971 ( -0.063 4.913 17.897) 18.559 5.112 ( 1.731 1.351 44.564) 44.618 5.234 ( 0.805 3.686 9.052) 9.807 5.380 ( 3.162 3.633 0.341) 4.828 5.572 ( 1.075 -9.781 -6.372) 11.723 6.897 ( -0.130 -0.048 11.331) 11.332 7.766 ( -3.328 -10.517 -15.703) 19.190 8.127 ( 0.332 0.142 -42.744) 42.745 9.142 ( 3.147 4.301 22.148) 22.781 10.052 ( 3.445 4.062 -8.088) 9.684 12.564 ( 4.111 -0.023 12.184) 12.859 12.935 ( 1.067 -0.292 -1.848) 2.154 13.960 ( 1.754 0.023 -1.183) 2.116 14.167 ( 1.799 -3.658 9.400) 10.246 15.694 ( -3.943 1.606 10.761) 11.572 16.075 ( -18.118 19.925 4.023) 27.229 16.817 ( -1.317 14.316 9.726) 17.357 17.962 ( -7.988 -10.449 -19.087) 23.180 20.950 ( -0.773 -11.298 4.303) 12.114 21.297 ( 1.211 -2.257 -6.582) 7.063 ======================= Grid point 219 (71/105) ======================= q-point: ( 0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( 6.091 5.446 5.944) 10.103 1.290 ( 5.259 4.957 -1.463) 7.373 1.617 ( 0.073 -1.796 -1.647) 2.438 1.790 ( 4.887 -4.086 2.332) 6.784 1.929 ( 1.098 4.209 -1.679) 4.662 2.130 ( 0.805 3.188 1.110) 3.470 2.269 ( 0.439 -0.976 -2.793) 2.991 2.540 ( -1.998 2.874 2.334) 4.207 2.640 ( -1.174 2.380 -3.629) 4.496 2.771 ( -1.355 -4.637 -0.434) 4.851 2.797 ( 1.260 0.051 -0.504) 1.358 2.982 ( 0.964 3.568 -3.169) 4.868 3.185 ( -1.777 -6.247 6.472) 9.169 3.365 ( -7.321 5.798 -1.604) 9.476 3.525 ( -2.178 2.027 2.708) 4.023 3.779 ( -0.408 1.827 -5.930) 6.218 4.859 ( -0.731 7.042 16.092) 17.580 5.114 ( 1.349 0.645 38.538) 38.567 5.207 ( -0.031 0.742 16.275) 16.292 5.335 ( 1.418 4.086 4.715) 6.398 5.731 ( 0.651 -7.465 -4.742) 8.868 6.917 ( -0.040 -2.270 16.713) 16.866 7.934 ( -2.469 -11.759 -18.660) 22.193 8.128 ( -0.249 -0.267 -40.027) 40.029 9.087 ( 3.221 6.184 21.005) 22.132 9.996 ( 3.196 6.687 -8.568) 11.329 12.604 ( 3.329 0.591 12.933) 13.368 12.950 ( 0.756 -0.174 -1.356) 1.562 13.974 ( 0.993 0.244 -0.184) 1.039 14.278 ( 1.842 -6.881 21.939) 23.066 15.441 ( -10.995 25.591 13.932) 31.143 15.645 ( -4.591 1.440 8.636) 9.886 16.704 ( 2.140 3.527 2.258) 4.703 18.012 ( -6.488 -6.258 -25.511) 27.057 21.121 ( -2.993 -10.510 1.922) 11.096 21.360 ( 1.858 -2.829 -5.712) 6.639 ======================= Grid point 220 (72/105) ======================= q-point: ( 0.50 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( 1.870 2.627 1.225) 3.450 1.264 ( 4.340 4.167 -2.271) 6.431 1.608 ( -2.660 -2.257 -2.034) 4.038 1.794 ( -1.551 3.907 -6.320) 7.590 1.969 ( 0.019 -2.058 -1.673) 2.652 2.075 ( 1.421 1.821 -0.905) 2.481 2.284 ( -2.319 -2.531 -1.581) 3.779 2.422 ( -2.930 5.194 0.826) 6.020 2.573 ( -4.087 1.941 -4.807) 6.601 2.745 ( -4.690 1.714 -2.474) 5.572 2.927 ( 9.131 -0.257 -0.435) 9.145 3.011 ( 5.270 -2.056 -3.917) 6.881 3.123 ( -1.096 4.417 5.970) 7.506 3.318 ( 2.326 -0.604 3.772) 4.472 3.503 ( -2.290 -2.874 0.597) 3.723 3.752 ( -1.489 0.114 -6.185) 6.363 4.746 ( -0.853 4.376 15.354) 15.988 5.115 ( 1.407 1.204 36.856) 36.902 5.203 ( -1.398 -1.435 14.432) 14.570 5.284 ( -0.571 2.448 12.741) 12.986 5.834 ( 0.712 -3.640 -2.198) 4.311 6.957 ( -0.141 -2.026 20.464) 20.565 8.064 ( -0.707 -4.677 -31.696) 32.047 8.141 ( -1.909 -3.388 -27.125) 27.402 9.017 ( 1.988 5.356 19.026) 19.865 9.916 ( 2.299 5.983 -9.309) 11.302 12.615 ( 1.462 1.562 13.340) 13.510 12.958 ( 0.471 0.109 -1.085) 1.188 13.973 ( -0.042 0.498 -0.045) 0.502 14.445 ( 1.189 -10.995 36.857) 38.480 14.960 ( -4.699 19.814 6.566) 21.396 15.607 ( -1.742 -0.807 7.471) 7.714 16.684 ( 0.789 1.555 0.788) 1.913 18.048 ( -2.923 -4.813 -28.405) 28.958 21.230 ( -3.154 -6.643 1.200) 7.451 21.430 ( 3.021 -1.997 -5.697) 6.751 ======================= Grid point 221 (73/105) ======================= q-point: (-0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( -5.549 6.059 1.949) 8.445 1.254 ( 4.548 4.693 -4.265) 7.804 1.610 ( -7.581 3.222 -6.557) 10.528 1.728 ( -0.393 -3.079 -9.772) 10.253 1.908 ( 1.063 3.816 1.015) 4.090 2.116 ( 0.364 0.434 -2.172) 2.244 2.291 ( -3.725 -1.422 0.047) 3.988 2.368 ( -0.364 -2.489 -3.864) 4.611 2.493 ( -5.715 -1.930 0.900) 6.099 2.677 ( -3.529 -1.125 -1.682) 4.069 2.918 ( 1.839 5.430 1.111) 5.840 3.022 ( 4.555 3.554 -1.311) 5.925 3.285 ( 9.287 -7.345 0.807) 11.868 3.354 ( 4.005 -0.586 4.701) 6.204 3.529 ( -2.376 -2.464 -1.490) 3.733 3.737 ( -0.399 0.317 -5.870) 5.892 4.706 ( -0.568 -0.771 14.731) 14.762 5.110 ( 1.393 1.021 31.079) 31.127 5.216 ( -2.230 -1.111 13.737) 13.961 5.247 ( -0.747 -0.146 20.975) 20.989 5.866 ( 0.531 0.805 -1.029) 1.410 6.972 ( -0.303 0.104 21.843) 21.846 8.090 ( 0.031 -0.184 -41.785) 41.786 8.175 ( -2.018 -1.820 -17.244) 17.457 8.961 ( 0.285 2.528 17.846) 18.026 9.864 ( 1.129 2.169 -10.067) 10.360 12.587 ( -0.293 2.269 13.113) 13.311 12.957 ( 0.186 0.508 -1.156) 1.277 13.958 ( -0.723 0.652 -0.799) 1.260 14.640 ( -1.012 14.611 -8.671) 17.020 14.698 ( 0.631 -18.242 54.125) 57.120 15.629 ( 0.300 -2.678 8.069) 8.507 16.661 ( -0.450 1.383 1.231) 1.906 18.110 ( 0.227 -4.303 -29.489) 29.802 21.279 ( -1.996 -2.784 0.745) 3.506 21.488 ( 3.817 0.308 -6.705) 7.721 ======================= Grid point 222 (74/105) ======================= q-point: (-0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( -5.039 2.459 2.909) 6.316 1.190 ( 2.442 7.129 -0.912) 7.591 1.365 ( -10.094 7.994 -3.802) 13.425 1.830 ( 1.482 -5.019 -12.003) 13.094 1.887 ( 1.632 3.192 0.589) 3.633 2.089 ( -0.059 -0.375 3.077) 3.100 2.202 ( -4.678 3.308 -1.975) 6.060 2.510 ( 2.152 -10.072 -2.799) 10.673 2.555 ( -1.569 -8.571 3.296) 9.316 2.723 ( -0.703 -6.737 0.491) 6.791 2.834 ( -1.161 4.740 0.112) 4.882 2.973 ( 2.147 7.106 -4.089) 8.475 3.419 ( 3.658 -2.661 3.442) 5.684 3.464 ( 2.627 -2.433 2.658) 4.459 3.561 ( 0.301 -4.167 -1.402) 4.407 3.741 ( 1.064 -0.535 -5.283) 5.416 4.752 ( -0.493 -5.042 14.257) 15.131 5.115 ( 1.584 0.773 35.762) 35.806 5.186 ( -2.626 -0.446 7.512) 7.970 5.259 ( -0.050 0.068 20.150) 20.150 5.822 ( 0.087 4.662 -1.929) 5.046 6.949 ( -0.204 1.966 20.704) 20.798 8.091 ( 0.445 0.315 -40.732) 40.736 8.139 ( -1.138 3.902 -18.812) 19.246 8.949 ( -0.557 -1.550 18.563) 18.636 9.871 ( 0.128 -2.046 -10.236) 10.439 12.540 ( -0.863 2.266 12.438) 12.672 12.945 ( -0.085 0.917 -1.607) 1.852 13.938 ( -0.708 0.664 -1.995) 2.218 14.415 ( -0.038 11.482 -12.235) 16.779 15.113 ( 0.947 -30.085 54.384) 62.158 15.700 ( 1.187 -4.560 10.777) 11.762 16.632 ( -0.693 0.939 2.604) 2.854 18.189 ( 1.562 -3.319 -29.109) 29.339 21.278 ( -0.652 1.194 -0.384) 1.413 21.488 ( 2.831 4.916 -7.957) 9.772 ======================= Grid point 223 (75/105) ======================= q-point: (-0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( -0.000 1.122 3.724) 3.889 1.124 ( 0.000 -1.062 12.427) 12.472 1.215 ( -0.000 2.723 -6.512) 7.058 1.790 ( -0.000 6.441 -1.153) 6.543 1.917 ( 0.000 -1.167 -7.821) 7.908 2.117 ( -0.000 2.772 -5.458) 6.122 2.165 ( 0.000 -7.687 10.007) 12.619 2.656 ( 0.000 -0.912 -0.103) 0.918 2.704 ( 0.000 -10.353 5.829) 11.881 2.743 ( -0.000 2.356 0.181) 2.363 2.871 ( -0.000 3.089 -6.139) 6.872 2.880 ( 0.000 -9.285 0.225) 9.288 3.480 ( -0.000 0.257 5.275) 5.281 3.505 ( 0.000 -3.496 2.563) 4.335 3.627 ( 0.000 -3.110 -2.019) 3.708 3.762 ( -0.000 0.375 -6.006) 6.018 4.855 ( 0.000 -6.941 14.933) 16.467 5.096 ( -0.000 2.097 40.684) 40.738 5.209 ( 0.000 -3.701 -0.321) 3.714 5.234 ( -0.000 1.697 19.724) 19.797 5.716 ( -0.000 7.881 -5.046) 9.358 6.912 ( -0.000 1.864 16.902) 17.005 8.010 ( -0.000 9.458 -16.953) 19.413 8.102 ( 0.000 -0.525 -43.156) 43.159 9.003 ( 0.000 -4.852 20.257) 20.830 9.926 ( 0.000 -4.026 -9.480) 10.300 12.500 ( -0.000 1.577 11.733) 11.838 12.927 ( -0.000 1.003 -2.196) 2.415 13.923 ( -0.000 0.478 -2.909) 2.948 14.248 ( -0.000 8.154 -12.186) 14.663 15.645 ( 0.000 -19.264 24.182) 30.917 15.886 ( 0.000 -26.820 27.574) 38.466 16.633 ( 0.000 -2.951 7.937) 8.468 18.233 ( -0.000 0.346 -26.590) 26.593 21.204 ( -0.000 8.491 -2.129) 8.754 21.384 ( -0.000 7.949 -7.132) 10.680 ======================= Grid point 226 (76/105) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( 1.562 0.000 -0.834) 1.771 1.405 ( 5.104 0.000 -3.299) 6.077 1.524 ( 6.579 0.000 11.625) 13.357 1.661 ( 4.474 0.000 4.913) 6.645 2.084 ( 11.230 0.000 2.628) 11.533 2.173 ( -0.522 -0.000 0.804) 0.959 2.411 ( -2.944 -0.000 -5.567) 6.297 2.466 ( 2.606 0.000 3.842) 4.642 2.553 ( -3.374 -0.000 2.429) 4.157 2.726 ( 1.705 0.000 -1.262) 2.121 2.880 ( -13.079 -0.000 9.670) 16.265 2.961 ( -4.836 -0.000 -0.146) 4.838 3.053 ( -1.023 -0.000 0.813) 1.307 3.443 ( -3.695 -0.000 -2.497) 4.459 3.568 ( -2.061 -0.000 2.704) 3.400 3.865 ( -1.790 -0.000 -7.741) 7.945 5.010 ( -0.647 -0.000 20.720) 20.730 5.152 ( 2.193 0.000 52.229) 52.275 5.334 ( 1.918 0.000 -3.449) 3.947 5.392 ( 0.858 0.000 -5.573) 5.639 5.508 ( 2.736 0.000 0.338) 2.756 6.897 ( -0.723 -0.000 8.416) 8.447 7.623 ( -3.227 -0.000 -13.337) 13.722 8.130 ( -0.066 -0.000 -43.121) 43.121 9.223 ( 3.981 0.000 23.393) 23.729 10.136 ( 4.448 0.000 -7.409) 8.641 12.617 ( 4.669 0.000 12.660) 13.494 12.946 ( 1.141 0.000 -1.429) 1.828 13.980 ( 1.448 0.000 0.038) 1.448 14.166 ( 3.158 0.000 21.245) 21.478 15.651 ( -5.047 -0.000 9.486) 10.745 15.996 ( -22.660 -0.000 -4.042) 23.018 16.928 ( -4.813 -0.000 1.939) 5.189 17.763 ( -5.119 -0.000 -13.932) 14.843 20.860 ( 1.699 0.000 7.037) 7.239 21.296 ( 1.888 0.000 -7.540) 7.773 ======================= Grid point 227 (77/105) ======================= q-point: ( 0.38 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( 2.599 7.143 6.017) 9.694 1.425 ( 3.575 3.718 0.035) 5.158 1.597 ( 1.775 -0.058 6.024) 6.280 1.748 ( 1.875 -5.227 2.013) 5.907 2.030 ( -1.192 7.841 2.125) 8.211 2.186 ( -1.955 1.866 -0.626) 2.775 2.296 ( -0.813 4.186 -4.205) 5.989 2.566 ( -1.037 -2.723 -2.641) 3.932 2.603 ( 2.359 -0.545 4.430) 5.048 2.723 ( -1.604 -0.427 1.027) 1.952 2.789 ( 2.639 -3.123 -0.642) 4.139 2.986 ( 0.232 -4.833 -2.220) 5.324 3.072 ( 1.221 -3.547 6.095) 7.157 3.378 ( -3.345 3.732 -2.296) 5.513 3.524 ( -3.594 1.252 2.747) 4.693 3.791 ( -5.465 2.570 -6.675) 9.002 4.956 ( -1.011 4.971 19.717) 20.359 5.157 ( 1.825 2.031 44.314) 44.399 5.262 ( 1.446 4.711 8.920) 10.190 5.431 ( 1.325 3.967 -1.178) 4.345 5.594 ( 0.536 -8.569 -5.193) 10.034 6.887 ( -0.685 -0.657 11.483) 11.522 7.695 ( -2.494 -10.920 -13.583) 17.606 8.126 ( -0.386 0.221 -42.628) 42.631 9.229 ( 3.912 4.736 23.510) 24.299 10.145 ( 4.157 4.929 -7.277) 9.723 12.662 ( 3.881 0.895 13.307) 13.890 12.958 ( 0.831 -0.026 -0.987) 1.290 13.989 ( 0.653 0.334 1.033) 1.266 14.230 ( 3.508 -2.657 34.487) 34.766 15.588 ( -6.555 2.932 5.584) 9.096 15.618 ( -16.930 10.512 -2.770) 20.120 16.820 ( 0.833 6.589 -0.437) 6.655 17.799 ( -5.549 -8.597 -19.504) 22.025 20.945 ( 0.288 -7.093 5.949) 9.262 21.338 ( 2.048 -2.173 -7.410) 7.990 ======================= Grid point 228 (78/105) ======================= q-point: ( 0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( 2.432 5.613 5.420) 8.173 1.391 ( 3.526 4.473 0.763) 5.747 1.564 ( -2.500 1.244 3.850) 4.756 1.819 ( -1.773 0.570 -2.939) 3.479 1.942 ( 0.663 -0.034 0.365) 0.757 2.084 ( -4.533 1.681 1.847) 5.176 2.260 ( -0.244 0.885 -4.781) 4.868 2.473 ( -4.107 5.011 2.003) 6.782 2.586 ( -1.843 2.930 -9.560) 10.167 2.702 ( -4.291 0.179 -2.281) 4.863 3.007 ( 13.572 -4.710 -1.300) 14.425 3.067 ( 6.040 -0.286 -2.739) 6.638 3.196 ( 2.508 -0.346 4.840) 5.462 3.282 ( 0.150 -2.467 3.396) 4.200 3.454 ( -4.210 0.818 2.542) 4.986 3.692 ( -7.286 -0.536 -5.504) 9.147 4.837 ( -0.934 6.973 17.742) 19.086 5.141 ( 0.634 1.095 35.093) 35.115 5.218 ( 1.284 2.789 20.635) 20.862 5.340 ( -0.793 5.605 3.339) 6.572 5.745 ( 0.429 -7.660 -4.915) 9.111 6.912 ( -0.337 -2.611 16.416) 16.626 7.879 ( -1.975 -12.558 -15.112) 19.748 8.114 ( -0.676 0.342 -41.630) 41.637 9.161 ( 2.686 7.432 22.017) 23.392 10.073 ( 2.891 7.962 -7.882) 11.571 12.670 ( 2.083 2.245 13.696) 14.034 12.966 ( 0.559 0.076 -0.672) 0.877 13.983 ( -0.087 0.720 1.048) 1.274 14.330 ( 2.293 -5.133 49.329) 49.648 15.190 ( -9.064 15.688 -11.169) 21.284 15.563 ( -2.580 -1.262 6.362) 6.981 16.744 ( 1.206 4.158 -0.649) 4.378 17.891 ( -3.610 -8.465 -24.557) 26.225 21.072 ( -1.175 -7.988 4.532) 9.259 21.411 ( 2.050 -3.393 -7.243) 8.257 ======================= Grid point 229 (79/105) ======================= q-point: (-0.38 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( -1.997 9.311 4.375) 10.480 1.386 ( 5.862 2.764 -2.502) 6.947 1.540 ( -4.514 -1.633 -3.956) 6.220 1.729 ( -1.930 3.766 -3.739) 5.647 1.967 ( 1.804 0.662 0.816) 2.088 2.076 ( -2.595 -3.978 0.663) 4.796 2.242 ( -0.592 0.670 -4.173) 4.268 2.380 ( -0.235 2.207 -0.246) 2.233 2.452 ( -4.421 6.024 -8.683) 11.455 2.651 ( -2.469 1.002 -3.365) 4.292 3.035 ( 0.774 6.217 2.474) 6.736 3.128 ( 5.177 1.958 -0.092) 5.536 3.296 ( 8.757 -3.373 0.603) 9.403 3.370 ( 1.496 -1.475 2.135) 2.995 3.445 ( -2.144 -3.707 0.748) 4.347 3.673 ( -4.430 -5.644 -5.184) 8.852 4.729 ( -0.421 4.108 16.350) 16.864 5.139 ( 0.035 -0.319 37.769) 37.770 5.195 ( 1.512 1.788 10.972) 11.219 5.248 ( -2.305 2.648 15.663) 16.052 5.849 ( 0.399 -3.764 -2.783) 4.698 6.952 ( -0.202 -2.003 20.051) 20.152 8.047 ( -0.641 -8.401 -18.155) 20.015 8.101 ( -1.019 -0.159 -39.213) 39.227 9.055 ( 0.971 7.002 19.578) 20.815 9.963 ( 1.278 7.175 -9.120) 11.674 12.637 ( 0.465 3.181 13.562) 13.938 12.968 ( 0.271 0.370 -0.645) 0.791 13.966 ( -0.325 0.933 0.092) 0.993 14.467 ( 0.597 -9.765 61.291) 62.066 14.874 ( -2.162 14.425 -18.666) 23.689 15.579 ( -0.644 -2.757 6.620) 7.200 16.695 ( 0.177 2.797 0.374) 2.828 18.001 ( -1.020 -7.556 -27.558) 28.593 21.181 ( -1.011 -6.204 3.335) 7.116 21.491 ( 1.642 -3.189 -7.667) 8.465 ======================= Grid point 230 (80/105) ======================= q-point: (-0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( -0.000 8.083 4.164) 9.093 1.384 ( -0.000 4.497 -5.093) 6.794 1.416 ( -0.000 10.108 -4.081) 10.901 1.735 ( 0.000 -4.890 -13.016) 13.904 1.965 ( -0.000 2.326 2.789) 3.631 2.087 ( -0.000 0.178 -0.408) 0.445 2.216 ( -0.000 2.036 -3.512) 4.059 2.388 ( 0.000 -4.604 -5.836) 7.434 2.415 ( 0.000 -4.821 4.635) 6.687 2.632 ( 0.000 -1.584 -1.875) 2.454 2.937 ( -0.000 6.107 1.565) 6.304 3.097 ( -0.000 5.220 -2.215) 5.671 3.374 ( 0.000 -3.177 0.648) 3.242 3.454 ( 0.000 -2.612 5.121) 5.749 3.481 ( 0.000 -4.306 -2.802) 5.137 3.729 ( 0.000 -2.285 -5.330) 5.799 4.698 ( 0.000 -0.727 15.040) 15.058 5.147 ( -0.000 0.276 44.617) 44.618 5.167 ( -0.000 1.453 -2.481) 2.875 5.235 ( 0.000 -2.061 23.789) 23.878 5.874 ( -0.000 1.066 -1.344) 1.715 6.967 ( -0.000 0.126 21.662) 21.662 8.090 ( -0.000 0.045 -41.896) 41.896 8.145 ( 0.000 -2.734 -16.433) 16.659 8.966 ( -0.000 3.611 18.017) 18.375 9.880 ( -0.000 2.955 -10.229) 10.647 12.583 ( -0.000 3.181 13.046) 13.428 12.959 ( -0.000 0.748 -1.033) 1.276 13.948 ( -0.000 0.916 -1.185) 1.498 14.629 ( -0.000 13.493 -19.046) 23.342 14.704 ( 0.000 -18.566 63.975) 66.615 15.634 ( 0.000 -3.855 8.260) 9.115 16.654 ( -0.000 1.958 1.497) 2.464 18.114 ( 0.000 -6.039 -29.182) 29.801 21.255 ( 0.000 -3.086 1.824) 3.585 21.538 ( 0.000 -0.557 -8.387) 8.405 ======================= Grid point 235 (81/105) ======================= q-point: ( 0.38 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( -1.016 -0.000 7.245) 7.315 1.485 ( 1.543 0.000 2.287) 2.759 1.674 ( 5.268 0.000 5.629) 7.710 1.680 ( -1.407 -0.000 2.446) 2.822 2.128 ( -5.685 -0.000 -0.634) 5.721 2.134 ( 0.056 0.000 1.946) 1.946 2.352 ( -2.730 -0.000 -6.361) 6.922 2.453 ( -0.525 -0.000 0.955) 1.090 2.607 ( -6.092 -0.000 7.208) 9.437 2.671 ( -7.716 -0.000 1.494) 7.859 2.866 ( 19.893 0.000 0.226) 19.895 2.985 ( 7.785 0.000 -3.747) 8.640 3.069 ( 1.795 0.000 3.025) 3.517 3.393 ( -1.007 -0.000 -2.326) 2.535 3.483 ( -5.118 -0.000 1.710) 5.396 3.716 ( -10.929 -0.000 -5.940) 12.439 4.989 ( -0.912 -0.000 21.941) 21.960 5.197 ( 1.445 0.000 52.022) 52.042 5.391 ( 2.727 0.000 -3.309) 4.288 5.406 ( 0.408 0.000 -5.110) 5.127 5.534 ( -0.436 -0.000 0.091) 0.446 6.873 ( -1.101 -0.000 9.178) 9.244 7.570 ( -1.311 -0.000 -11.505) 11.579 8.123 ( -0.387 -0.000 -42.942) 42.944 9.315 ( 3.390 0.000 24.975) 25.204 10.236 ( 3.592 0.000 -6.399) 7.339 12.713 ( 3.194 0.000 13.811) 14.175 12.966 ( 0.522 0.000 -0.646) 0.831 13.998 ( 0.167 0.000 2.142) 2.148 14.256 ( 4.078 0.000 47.138) 47.314 15.500 ( -17.254 -0.000 -16.241) 23.695 15.541 ( -3.835 -0.000 6.079) 7.187 16.885 ( -0.293 -0.000 -4.562) 4.571 17.667 ( -2.938 -0.000 -16.794) 17.050 20.898 ( 1.351 0.000 7.166) 7.292 21.340 ( 1.656 0.000 -8.038) 8.207 ======================= Grid point 236 (82/105) ======================= q-point: ( 0.50 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( -0.049 3.304 8.590) 9.204 1.479 ( 1.598 1.877 3.694) 4.441 1.593 ( -1.812 4.928 6.034) 7.999 1.780 ( 1.022 -3.819 -1.335) 4.173 2.016 ( 0.372 5.728 2.389) 6.217 2.070 ( -3.507 5.038 1.450) 6.307 2.272 ( -1.226 1.259 -5.776) 6.038 2.496 ( -3.051 3.086 0.887) 4.429 2.570 ( 0.790 -4.171 -3.797) 5.696 2.647 ( -5.304 -3.211 -1.976) 6.507 3.056 ( 4.557 -4.404 4.384) 7.705 3.120 ( 7.144 -3.061 -0.955) 7.831 3.176 ( 15.058 -3.221 0.290) 15.402 3.341 ( -0.237 4.647 -0.778) 4.717 3.412 ( -5.129 0.931 0.757) 5.268 3.567 ( -13.614 -0.299 -4.484) 14.336 4.935 ( -0.586 5.051 20.809) 21.421 5.187 ( 0.670 2.558 43.276) 43.357 5.293 ( 0.940 4.940 10.082) 11.266 5.448 ( 0.304 6.194 -0.421) 6.215 5.595 ( -0.210 -9.671 -6.077) 11.424 6.872 ( -0.477 -1.350 11.818) 11.905 7.656 ( -0.821 -10.292 -11.938) 15.783 8.116 ( -0.287 0.378 -42.727) 42.730 9.301 ( 1.827 5.176 24.689) 25.292 10.221 ( 1.922 5.425 -6.446) 8.642 12.727 ( 1.530 1.667 14.096) 14.276 12.971 ( 0.267 -0.061 -0.396) 0.482 13.993 ( -0.098 0.512 2.310) 2.368 14.308 ( 2.396 -1.378 59.296) 59.360 15.278 ( -8.243 7.351 -24.557) 26.927 15.515 ( -1.912 -0.987 5.068) 5.506 16.837 ( 0.440 4.716 -4.056) 6.236 17.713 ( -1.819 -7.523 -19.935) 21.385 20.955 ( 0.330 -4.951 6.625) 8.277 21.376 ( 0.983 -2.377 -8.023) 8.425 ======================= Grid point 237 (83/105) ======================= q-point: (-0.38 -0.62 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( -0.000 6.887 6.845) 9.710 1.469 ( -0.000 1.697 0.944) 1.942 1.501 ( -0.000 2.423 3.678) 4.404 1.785 ( -0.000 3.406 -1.798) 3.852 1.989 ( -0.000 0.808 4.695) 4.764 1.993 ( 0.000 -1.816 -2.499) 3.089 2.252 ( -0.000 0.789 -4.002) 4.079 2.420 ( -0.000 3.243 1.582) 3.608 2.569 ( -0.000 7.245 -14.827) 16.503 2.631 ( 0.000 -1.592 -3.034) 3.426 3.126 ( -0.000 1.604 3.621) 3.960 3.193 ( -0.000 2.385 1.627) 2.888 3.316 ( 0.000 -6.221 5.162) 8.084 3.350 ( -0.000 1.135 -0.470) 1.228 3.395 ( 0.000 -0.877 -2.237) 2.403 3.482 ( 0.000 -7.785 -3.841) 8.681 4.824 ( -0.000 6.835 18.516) 19.738 5.145 ( -0.000 1.871 31.158) 31.214 5.246 ( -0.000 2.010 28.971) 29.041 5.320 ( -0.000 7.468 -0.986) 7.533 5.749 ( 0.000 -7.930 -5.210) 9.488 6.907 ( 0.000 -2.773 16.276) 16.511 7.854 ( 0.000 -12.484 -13.456) 18.355 8.105 ( -0.000 0.620 -42.363) 42.368 9.195 ( -0.000 7.991 22.529) 23.904 10.109 ( -0.000 8.408 -7.544) 11.296 12.695 ( -0.000 2.970 13.942) 14.255 12.973 ( -0.000 0.078 -0.319) 0.328 13.980 ( -0.000 0.880 1.415) 1.667 14.362 ( 0.000 -3.915 65.037) 65.155 15.076 ( -0.000 11.266 -26.480) 28.777 15.531 ( 0.000 -2.129 5.343) 5.751 16.758 ( -0.000 4.449 -1.655) 4.747 17.849 ( 0.000 -9.097 -24.106) 25.766 21.060 ( 0.000 -6.967 5.328) 8.771 21.437 ( 0.000 -3.802 -7.905) 8.772 ======================= Grid point 246 (84/105) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 97 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( 0.000 0.000 10.283) 10.283 1.494 ( 0.000 0.000 5.984) 5.984 1.656 ( 0.000 0.000 1.882) 1.882 1.733 ( 0.000 0.000 0.142) 0.142 2.033 ( 0.000 0.000 0.621) 0.621 2.206 ( 0.000 0.000 4.727) 4.727 2.266 ( -0.000 -0.000 -6.678) 6.678 2.473 ( -0.000 -0.000 4.951) 4.951 2.517 ( 0.000 0.000 -0.337) 0.337 2.554 ( -0.000 -0.000 -1.422) 1.422 3.057 ( 0.000 0.000 2.395) 2.395 3.125 ( 0.000 0.000 -0.594) 0.594 3.368 ( 0.000 0.000 -4.479) 4.479 3.372 ( -0.000 -0.000 -0.861) 0.861 3.382 ( 0.000 0.000 -2.183) 2.183 3.387 ( 0.000 0.000 -0.287) 0.287 4.977 ( 0.000 0.000 22.187) 22.187 5.214 ( 0.000 0.000 52.220) 52.220 5.411 ( 0.000 0.000 -4.813) 4.813 5.435 ( 0.000 0.000 -3.477) 3.477 5.515 ( 0.000 0.000 0.265) 0.265 6.858 ( 0.000 0.000 9.660) 9.660 7.556 ( 0.000 0.000 -10.853) 10.853 8.118 ( 0.000 0.000 -42.896) 42.896 9.358 ( 0.000 0.000 25.727) 25.727 10.281 ( 0.000 0.000 -5.851) 5.851 12.752 ( 0.000 0.000 14.327) 14.327 12.972 ( 0.000 0.000 -0.367) 0.367 13.997 ( 0.000 0.000 2.862) 2.862 14.314 ( 0.000 0.000 63.908) 63.908 15.285 ( -0.000 -0.000 -30.013) 30.013 15.494 ( 0.000 0.000 4.473) 4.473 16.884 ( 0.000 0.000 -6.159) 6.159 17.632 ( 0.000 0.000 -17.708) 17.708 20.915 ( 0.000 0.000 7.237) 7.237 21.361 ( 0.000 0.000 -8.232) 8.232 ======================= Grid point 276 (85/105) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 0.000 0.000 5.504) 5.504 0.988 ( 0.000 0.000 -9.413) 9.413 1.665 ( 0.000 0.000 12.344) 12.344 1.761 ( 0.000 0.000 8.286) 8.286 1.801 ( 0.000 0.000 -2.213) 2.213 1.928 ( 0.000 0.000 -8.529) 8.529 2.421 ( 0.000 0.000 -0.788) 0.788 2.454 ( 0.000 0.000 -3.623) 3.623 2.871 ( 0.000 0.000 3.035) 3.035 2.898 ( 0.000 0.000 -0.302) 0.302 3.040 ( 0.000 0.000 1.622) 1.622 3.041 ( 0.000 0.000 1.306) 1.306 3.560 ( 0.000 0.000 3.421) 3.421 3.606 ( 0.000 0.000 1.521) 1.521 3.611 ( 0.000 0.000 -1.936) 1.936 3.636 ( 0.000 0.000 -1.691) 1.691 5.234 ( 0.000 0.000 -1.216) 1.216 5.249 ( 0.000 0.000 7.936) 7.936 5.266 ( 0.000 0.000 -3.923) 3.923 5.327 ( 0.000 0.000 -1.135) 1.135 6.188 ( 0.000 0.000 56.046) 56.046 7.133 ( 0.000 0.000 15.203) 15.203 7.208 ( 0.000 0.000 -51.337) 51.337 7.444 ( 0.000 0.000 -16.996) 16.996 9.506 ( 0.000 0.000 18.363) 18.363 9.810 ( 0.000 0.000 -13.701) 13.701 12.677 ( 0.000 0.000 9.711) 9.711 12.827 ( 0.000 0.000 -5.999) 5.999 13.885 ( 0.000 0.000 0.675) 0.675 13.951 ( 0.000 0.000 -6.275) 6.275 16.033 ( 0.000 0.000 12.742) 12.742 16.261 ( 0.000 0.000 -11.100) 11.100 17.593 ( 0.000 0.000 9.129) 9.129 17.769 ( 0.000 0.000 -9.249) 9.249 20.958 ( 0.000 0.000 8.035) 8.035 21.112 ( 0.000 0.000 -8.121) 8.121 ======================= Grid point 277 (86/105) ======================= q-point: ( 0.12 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( 8.755 -0.110 4.641) 9.910 1.041 ( 5.961 -1.887 -8.582) 10.618 1.565 ( 0.655 9.259 14.652) 17.344 1.760 ( -1.475 0.511 -0.943) 1.824 1.833 ( 4.893 -0.034 0.725) 4.947 1.965 ( 3.490 -1.861 -7.951) 8.881 2.412 ( -1.243 -0.710 6.438) 6.596 2.543 ( -0.626 -7.492 -6.467) 9.917 2.743 ( -4.157 7.372 3.909) 9.323 2.812 ( -5.262 6.721 -3.164) 9.103 2.977 ( 2.209 7.272 3.103) 8.209 3.015 ( 1.805 5.374 -0.767) 5.720 3.506 ( -7.635 -0.695 4.479) 8.879 3.574 ( -3.897 0.274 -1.603) 4.223 3.632 ( -0.128 -0.138 -0.508) 0.542 3.657 ( 3.236 1.307 -2.303) 4.181 5.188 ( -0.459 4.647 7.243) 8.618 5.250 ( 0.612 -0.964 4.495) 4.638 5.291 ( 2.129 2.711 -0.742) 3.526 5.392 ( 1.457 -8.462 -7.492) 11.396 6.196 ( 0.332 -0.786 55.591) 55.597 7.174 ( -0.204 -4.806 17.008) 17.675 7.209 ( -0.099 -0.272 -50.672) 50.673 7.513 ( -0.442 -7.662 -18.166) 19.720 9.473 ( 1.252 4.452 18.529) 19.097 9.783 ( 1.270 3.978 -14.049) 14.656 12.695 ( 1.709 -0.911 9.622) 9.815 12.841 ( 0.993 -0.876 -5.683) 5.835 13.907 ( 2.345 -0.850 1.727) 3.034 13.993 ( 3.507 -2.379 -7.085) 8.255 15.995 ( -2.097 3.024 12.233) 12.775 16.209 ( -2.825 4.729 -10.075) 11.483 17.348 ( -5.681 17.751 22.689) 29.363 17.750 ( -4.732 1.888 -20.163) 20.797 21.046 ( -0.043 -8.849 5.341) 10.336 21.161 ( 0.034 -5.132 -6.578) 8.344 ======================= Grid point 278 (87/105) ======================= q-point: ( 0.25 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( 8.849 1.278 5.972) 10.752 1.148 ( 6.002 0.109 -6.780) 9.056 1.453 ( 4.921 5.108 10.939) 13.037 1.685 ( 0.360 6.184 -11.527) 13.086 1.932 ( 5.879 -3.354 6.519) 9.397 2.056 ( 4.400 -2.148 -5.722) 7.531 2.333 ( -3.933 5.654 9.897) 12.058 2.521 ( -5.587 8.500 -8.792) 13.445 2.690 ( -2.021 -3.493 1.800) 4.419 2.731 ( -0.399 -7.585 -2.883) 8.124 2.855 ( 1.679 8.948 3.587) 9.785 2.916 ( 2.136 8.628 -2.580) 9.255 3.428 ( -8.284 -1.162 4.285) 9.399 3.492 ( -6.633 2.434 -2.316) 7.435 3.600 ( -0.583 2.699 1.644) 3.213 3.656 ( 1.422 1.948 -4.126) 4.779 5.082 ( 0.727 7.100 8.536) 11.126 5.196 ( 1.414 5.555 -3.512) 6.723 5.376 ( 0.910 -6.884 9.794) 12.006 5.551 ( 0.286 -8.184 -7.800) 11.309 6.220 ( 0.529 -1.353 54.050) 54.069 7.215 ( 0.054 -0.419 -49.704) 49.706 7.276 ( -0.012 -6.568 20.094) 21.140 7.659 ( -0.333 -9.120 -19.767) 21.772 9.397 ( 1.999 6.211 18.549) 19.663 9.714 ( 1.792 5.895 -14.646) 15.890 12.740 ( 2.414 -1.326 9.324) 9.722 12.873 ( 1.276 -1.162 -4.828) 5.127 13.961 ( 3.483 -1.290 4.443) 5.791 14.104 ( 5.635 -4.019 -9.700) 11.916 15.889 ( -3.398 5.509 10.423) 12.269 16.016 ( -6.719 11.015 -0.773) 12.926 17.026 ( -4.143 10.822 30.440) 32.571 17.623 ( -5.564 4.300 -30.652) 31.448 21.196 ( -0.800 -8.163 2.119) 8.471 21.258 ( -0.698 -5.966 -4.277) 7.373 ======================= Grid point 279 (88/105) ======================= q-point: ( 0.38 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( 4.630 1.515 5.521) 7.362 1.147 ( 1.600 3.131 -2.257) 4.179 1.521 ( 7.118 -1.805 -1.438) 7.483 1.608 ( 2.973 4.150 -9.373) 10.673 1.991 ( -1.591 2.429 6.478) 7.099 2.069 ( -1.251 2.446 -2.193) 3.515 2.291 ( 1.624 -2.297 1.713) 3.294 2.373 ( 2.100 1.048 -6.286) 6.710 2.672 ( -0.338 7.358 5.665) 9.292 2.768 ( 1.629 8.367 -3.519) 9.222 2.827 ( -0.911 -4.789 1.278) 5.039 2.867 ( -0.144 -6.642 -2.643) 7.150 3.337 ( -7.268 3.042 3.059) 8.452 3.373 ( -4.735 0.782 0.102) 4.800 3.551 ( -0.352 1.919 2.114) 2.877 3.632 ( 0.557 1.889 -5.749) 6.077 4.987 ( 0.407 4.434 9.842) 10.802 5.132 ( 0.982 3.352 -5.459) 6.481 5.487 ( -0.020 -4.892 11.744) 12.722 5.659 ( -0.132 -4.240 -5.034) 6.583 6.249 ( 0.392 -1.181 51.659) 51.674 7.222 ( 0.105 -0.283 -49.146) 49.147 7.374 ( 0.131 -4.385 22.415) 22.840 7.788 ( -0.056 -5.690 -20.770) 21.535 9.325 ( 1.557 4.327 18.059) 18.635 9.640 ( 1.282 4.368 -14.924) 15.603 12.786 ( 1.722 -0.963 8.871) 9.088 12.903 ( 0.788 -0.753 -3.827) 3.979 14.019 ( 2.587 -0.966 7.606) 8.092 14.239 ( 4.886 -3.737 -14.362) 15.624 15.705 ( -5.184 9.850 18.202) 21.336 15.797 ( -3.976 4.328 4.305) 7.285 16.889 ( -1.264 2.927 25.753) 25.950 17.512 ( -3.253 2.309 -35.129) 35.355 21.290 ( -0.583 -3.952 1.056) 4.132 21.330 ( -1.106 -3.464 -3.052) 4.747 ======================= Grid point 280 (89/105) ======================= q-point: (-0.50 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 0.000 -0.000 1.733) 1.733 1.123 ( 0.000 -0.000 -2.916) 2.916 1.585 ( -0.000 -0.000 -2.332) 2.332 1.606 ( 0.000 0.000 -4.951) 4.951 1.958 ( 0.000 -0.000 -0.406) 0.406 1.982 ( 0.000 -0.000 -2.777) 2.777 2.389 ( 0.000 -0.000 2.411) 2.411 2.398 ( -0.000 0.000 1.122) 1.122 2.587 ( 0.000 0.000 1.727) 1.727 2.664 ( -0.000 -0.000 -5.455) 5.455 2.886 ( 0.000 -0.000 2.256) 2.256 2.935 ( 0.000 -0.000 -2.990) 2.990 3.242 ( 0.000 -0.000 7.442) 7.442 3.341 ( 0.000 -0.000 -1.567) 1.567 3.533 ( 0.000 -0.000 1.266) 1.266 3.617 ( 0.000 0.000 -6.274) 6.274 4.950 ( 0.000 -0.000 10.492) 10.492 5.109 ( 0.000 -0.000 -6.187) 6.187 5.530 ( 0.000 0.000 12.210) 12.210 5.693 ( 0.000 -0.000 -3.312) 3.312 6.262 ( 0.000 -0.000 50.350) 50.350 7.225 ( 0.000 -0.000 -48.860) 48.860 7.414 ( 0.000 -0.000 23.142) 23.142 7.837 ( 0.000 -0.000 -21.108) 21.108 9.296 ( 0.000 -0.000 17.710) 17.710 9.609 ( 0.000 -0.000 -14.947) 14.947 12.805 ( 0.000 -0.000 8.626) 8.626 12.914 ( 0.000 -0.000 -3.364) 3.364 14.043 ( 0.000 -0.000 9.108) 9.108 14.306 ( 0.000 -0.000 -17.712) 17.712 15.575 ( 0.000 -0.000 25.816) 25.816 15.738 ( 0.000 -0.000 2.409) 2.409 16.862 ( 0.000 -0.000 23.253) 23.253 17.474 ( 0.000 -0.000 -36.046) 36.046 21.320 ( 0.000 -0.000 0.755) 0.755 21.351 ( -0.000 -0.000 -2.564) 2.564 ======================= Grid point 286 (90/105) ======================= q-point: ( 0.12 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( 13.494 0.000 0.395) 13.499 1.116 ( 9.264 0.000 -6.092) 11.088 1.675 ( 1.152 0.000 10.595) 10.658 1.740 ( 0.038 0.000 4.830) 4.830 1.902 ( 7.292 0.000 2.400) 7.677 2.009 ( 6.373 0.000 -7.036) 9.493 2.410 ( -0.823 -0.000 -0.501) 0.964 2.443 ( -0.610 -0.000 -3.229) 3.286 2.766 ( -7.485 -0.000 2.283) 7.825 2.786 ( -7.271 -0.000 -0.221) 7.274 3.062 ( -0.124 -0.000 1.310) 1.315 3.063 ( 0.853 0.000 1.498) 1.724 3.382 ( -11.638 -0.000 6.492) 13.326 3.494 ( -7.338 -0.000 -4.864) 8.803 3.643 ( 0.982 0.000 3.273) 3.417 3.712 ( 3.059 0.000 -4.192) 5.190 5.212 ( 0.023 0.000 1.251) 1.251 5.246 ( -0.200 -0.000 -3.127) 3.134 5.314 ( 3.168 0.000 6.305) 7.056 5.402 ( 4.347 0.000 -2.271) 4.905 6.196 ( 0.716 0.000 55.748) 55.752 7.126 ( -0.525 -0.000 14.620) 14.630 7.203 ( -0.290 -0.000 -49.304) 49.305 7.432 ( -1.033 -0.000 -17.943) 17.973 9.536 ( 2.685 0.000 18.572) 18.765 9.843 ( 2.836 0.000 -13.733) 14.023 12.718 ( 3.301 0.000 9.067) 9.649 12.851 ( 1.950 0.000 -5.123) 5.482 13.940 ( 4.393 0.000 2.819) 5.220 14.035 ( 6.864 0.000 -6.269) 9.295 15.982 ( -4.525 -0.000 12.090) 12.909 16.198 ( -5.962 -0.000 -10.598) 12.160 17.418 ( -13.315 -0.000 13.251) 18.785 17.665 ( -8.106 -0.000 -12.541) 14.933 20.969 ( 0.941 0.000 7.887) 7.943 21.120 ( 0.739 0.000 -7.960) 7.994 ======================= Grid point 287 (91/105) ======================= q-point: ( 0.25 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( 10.271 2.891 1.649) 10.797 1.243 ( 9.054 -0.266 -5.688) 10.695 1.609 ( 3.259 6.787 10.710) 13.092 1.758 ( 0.991 1.160 -2.659) 3.066 1.992 ( 8.291 0.492 4.255) 9.332 2.096 ( 6.264 -0.759 -5.293) 8.235 2.362 ( -2.960 3.186 7.132) 8.354 2.508 ( -2.911 -3.244 -7.182) 8.401 2.637 ( -3.185 0.985 1.739) 3.760 2.677 ( -3.080 2.341 -2.409) 4.557 2.980 ( -3.735 6.063 3.070) 7.755 3.027 ( -2.539 4.221 -1.819) 5.251 3.287 ( -8.408 -3.620 7.792) 12.021 3.416 ( -7.282 -0.479 -5.858) 9.357 3.635 ( -0.370 1.611 3.507) 3.877 3.713 ( 0.928 2.436 -4.812) 5.472 5.188 ( 0.616 3.156 6.430) 7.189 5.271 ( 1.123 0.871 1.218) 1.871 5.347 ( 2.040 0.108 1.584) 2.585 5.444 ( 2.402 -2.967 -5.242) 6.484 6.212 ( 1.005 -0.666 55.018) 55.031 7.165 ( -0.585 -5.111 15.910) 16.721 7.208 ( 0.150 -0.635 -48.477) 48.481 7.492 ( -1.370 -8.079 -18.412) 20.153 9.532 ( 3.741 4.881 18.758) 19.740 9.842 ( 3.783 4.674 -13.926) 15.169 12.764 ( 3.868 -0.313 8.448) 9.297 12.880 ( 2.192 -0.417 -4.171) 4.730 14.000 ( 5.124 -0.225 5.639) 7.623 14.142 ( 8.856 -1.558 -7.535) 11.732 15.896 ( -6.379 2.268 10.182) 12.227 16.056 ( -11.050 5.623 -5.820) 13.697 17.142 ( -9.966 10.528 22.210) 26.522 17.572 ( -9.209 -0.087 -22.118) 23.959 21.049 ( 0.372 -7.065 5.959) 9.250 21.170 ( 0.810 -4.144 -6.702) 7.922 ======================= Grid point 288 (92/105) ======================= q-point: ( 0.38 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( 6.530 5.268 5.325) 9.937 1.274 ( 5.035 5.672 -1.757) 7.785 1.594 ( 5.394 1.492 2.784) 6.251 1.718 ( 1.885 4.528 -7.938) 9.331 2.031 ( 0.078 3.545 7.793) 8.562 2.119 ( 0.081 3.853 -1.899) 4.296 2.267 ( -1.834 -0.169 3.162) 3.659 2.407 ( -2.903 3.437 -10.415) 11.346 2.706 ( 3.033 -3.359 5.845) 7.392 2.770 ( 3.860 -6.311 -0.944) 7.458 2.805 ( -5.701 4.431 1.947) 7.478 2.889 ( -3.303 5.764 -5.886) 8.876 3.282 ( -2.655 -1.606 3.976) 5.043 3.337 ( -4.113 1.226 -1.866) 4.680 3.585 ( -1.456 2.590 3.751) 4.785 3.671 ( -0.895 2.073 -5.283) 5.745 5.094 ( 0.374 7.271 9.506) 11.974 5.227 ( 1.127 5.737 -4.045) 7.109 5.393 ( 0.273 -4.806 9.247) 10.425 5.559 ( 0.301 -6.911 -7.233) 10.008 6.238 ( 0.924 -0.931 53.389) 53.405 7.219 ( 0.368 -0.411 -48.025) 48.029 7.270 ( -0.546 -6.982 18.508) 19.789 7.638 ( -1.543 -10.018 -19.101) 21.624 9.465 ( 3.693 7.654 18.595) 20.445 9.778 ( 3.632 7.579 -14.270) 16.561 12.808 ( 3.101 0.140 8.008) 8.589 12.909 ( 1.689 -0.204 -3.245) 3.663 14.053 ( 3.911 0.454 8.935) 9.764 14.274 ( 8.425 -1.367 -11.805) 14.567 15.763 ( -9.719 6.664 9.839) 15.352 15.792 ( -9.358 4.171 5.600) 11.676 16.933 ( -3.281 4.937 23.425) 24.163 17.478 ( -6.085 -0.071 -30.412) 31.015 21.175 ( -0.754 -7.306 3.686) 8.218 21.257 ( 0.648 -4.706 -4.979) 6.882 ======================= Grid point 289 (93/105) ======================= q-point: ( 0.50 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( 2.758 6.164 4.249) 7.978 1.220 ( 4.221 6.514 -2.755) 8.236 1.594 ( -1.531 3.030 1.027) 3.547 1.663 ( 0.512 4.613 -6.257) 7.790 1.959 ( -0.876 1.214 1.004) 1.803 2.013 ( 0.166 3.469 -4.242) 5.483 2.311 ( -2.010 -4.948 3.591) 6.436 2.389 ( -2.825 -0.934 -4.118) 5.081 2.579 ( -6.295 4.329 4.735) 8.988 2.679 ( -6.479 4.746 -4.774) 9.344 2.926 ( 7.933 -1.823 0.445) 8.152 2.950 ( 6.924 -2.813 -2.267) 7.810 3.242 ( 0.014 1.020 6.080) 6.165 3.332 ( 0.839 -1.457 -2.698) 3.179 3.533 ( -1.357 1.056 3.771) 4.145 3.633 ( -1.031 0.804 -6.133) 6.271 4.989 ( -0.131 4.686 10.526) 11.523 5.145 ( 0.127 4.151 -5.884) 7.202 5.479 ( -0.716 -4.790 12.179) 13.107 5.657 ( -0.030 -4.153 -5.277) 6.715 6.260 ( 0.515 -0.551 51.264) 51.269 7.226 ( 0.275 -0.017 -48.744) 48.744 7.367 ( -0.725 -4.766 21.718) 22.247 7.767 ( -1.617 -6.762 -20.015) 21.188 9.373 ( 2.358 6.866 18.111) 19.512 9.686 ( 2.441 6.851 -14.681) 16.384 12.824 ( 1.381 1.157 8.121) 8.319 12.923 ( 0.920 0.405 -2.958) 3.124 14.066 ( 1.281 1.705 10.537) 10.750 14.350 ( 4.165 2.105 -17.674) 18.279 15.549 ( -7.186 1.752 24.177) 25.283 15.712 ( -3.226 -0.790 1.906) 3.830 16.868 ( -0.550 1.052 21.894) 21.926 17.445 ( -2.205 -1.787 -34.202) 34.320 21.267 ( -0.884 -4.659 2.783) 5.499 21.335 ( 1.077 -3.071 -4.326) 5.414 ======================= Grid point 290 (94/105) ======================= q-point: (-0.38 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( -1.389 5.149 5.991) 8.021 1.169 ( 3.386 4.284 -4.753) 7.240 1.495 ( -6.175 3.736 -2.850) 7.760 1.546 ( -3.635 2.845 -7.657) 8.940 1.983 ( 3.530 -2.110 4.736) 6.273 2.062 ( 3.225 -1.575 -3.474) 4.995 2.292 ( -5.346 0.520 0.392) 5.385 2.317 ( -6.077 0.806 -1.821) 6.395 2.540 ( -2.542 -5.023 3.704) 6.739 2.618 ( -2.728 -4.202 -4.110) 6.480 2.949 ( 2.808 5.927 2.047) 6.870 2.989 ( 3.631 4.911 -2.083) 6.453 3.328 ( 5.346 -5.415 3.484) 8.368 3.391 ( 2.918 -3.038 -1.911) 4.626 3.527 ( 0.088 -1.152 3.299) 3.495 3.624 ( 0.416 -0.144 -5.964) 5.980 4.943 ( -0.492 0.150 10.357) 10.370 5.099 ( -0.710 0.723 -6.087) 6.171 5.522 ( -0.508 -0.812 12.766) 12.802 5.695 ( 0.160 -0.192 -3.747) 3.756 6.264 ( 0.088 0.615 50.348) 50.351 7.226 ( 0.086 0.256 -48.945) 48.945 7.403 ( -0.694 -0.418 22.864) 22.879 7.818 ( -1.263 -1.179 -20.581) 20.653 9.305 ( 0.566 2.750 17.955) 18.173 9.622 ( 0.872 2.582 -15.180) 15.423 12.802 ( -0.224 2.127 8.848) 9.102 12.916 ( 0.145 1.171 -3.596) 3.784 14.029 ( -1.008 2.634 8.979) 9.411 14.289 ( -1.142 6.293 -17.590) 18.717 15.571 ( -0.205 -8.716 25.314) 26.773 15.743 ( 0.292 -4.691 1.981) 5.101 16.866 ( 0.304 -0.937 23.960) 23.980 17.483 ( 0.570 -3.552 -35.878) 36.058 21.311 ( -0.289 -1.182 2.667) 2.931 21.380 ( 1.593 -0.172 -4.678) 4.945 ======================= Grid point 291 (95/105) ======================= q-point: (-0.25 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( -3.658 3.467 9.168) 10.462 1.137 ( 0.204 3.347 -7.951) 8.629 1.353 ( -5.069 0.876 6.711) 8.456 1.566 ( -0.612 -6.093 -13.888) 15.178 1.963 ( -2.293 5.396 5.808) 8.253 2.071 ( -0.649 3.090 -4.835) 5.775 2.262 ( -0.065 -5.469 7.194) 9.037 2.403 ( 2.757 -10.093 -7.067) 12.626 2.641 ( -1.804 -9.064 4.306) 10.196 2.706 ( -2.199 -8.884 -2.338) 9.446 2.845 ( 0.375 7.347 1.551) 7.519 2.895 ( 1.049 8.668 -3.642) 9.460 3.464 ( 1.902 -5.009 1.872) 5.676 3.492 ( 3.750 -3.636 -0.521) 5.250 3.563 ( 0.559 -1.844 2.738) 3.348 3.643 ( 1.589 -0.413 -4.987) 5.250 4.972 ( -0.566 -4.257 9.246) 10.195 5.107 ( -0.831 -2.815 -5.106) 5.890 5.484 ( -0.126 4.931 12.108) 13.074 5.662 ( 0.137 4.433 -5.361) 6.958 6.243 ( -0.118 1.614 51.956) 51.981 7.221 ( -0.003 0.392 -49.586) 49.588 7.366 ( -0.312 3.905 22.558) 22.896 7.778 ( -0.471 4.582 -20.578) 21.088 9.303 ( -0.408 -2.545 18.370) 18.550 9.626 ( -0.153 -2.526 -15.394) 15.600 12.755 ( -0.789 2.471 9.608) 9.952 12.889 ( -0.312 1.724 -4.704) 5.019 13.966 ( -1.449 2.658 5.638) 6.400 14.151 ( -2.186 6.737 -13.154) 14.939 15.774 ( 1.233 -11.499 15.301) 19.180 15.875 ( 2.044 -9.808 4.097) 10.824 16.917 ( 0.821 -5.007 29.608) 30.039 17.575 ( 1.628 -5.611 -35.433) 35.912 21.296 ( 0.129 2.987 2.323) 3.786 21.366 ( 1.185 4.080 -5.029) 6.584 ======================= Grid point 292 (96/105) ======================= q-point: (-0.12 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( -0.000 1.887 7.732) 7.958 1.057 ( -0.000 4.058 -9.776) 10.585 1.400 ( 0.000 -8.156 15.806) 17.786 1.691 ( 0.000 -7.614 -14.310) 16.209 1.851 ( -0.000 5.036 6.625) 8.321 1.993 ( -0.000 3.693 -7.496) 8.356 2.391 ( 0.000 -6.013 12.325) 13.713 2.597 ( 0.000 -7.078 -7.855) 10.573 2.736 ( -0.000 5.433 -0.089) 5.433 2.762 ( -0.000 2.968 -3.273) 4.419 2.800 ( 0.000 -10.376 4.220) 11.201 2.861 ( 0.000 -10.011 -2.171) 10.243 3.549 ( 0.000 -3.691 2.140) 4.266 3.568 ( -0.000 0.387 4.441) 4.458 3.588 ( 0.000 -3.424 -2.065) 3.999 3.657 ( -0.000 0.361 -5.104) 5.116 5.070 ( 0.000 -7.264 8.105) 10.884 5.176 ( 0.000 -5.716 -3.426) 6.664 5.364 ( -0.000 8.244 10.434) 13.298 5.548 ( -0.000 8.856 -8.231) 12.091 6.214 ( -0.000 1.501 54.333) 54.354 7.214 ( -0.000 0.348 -50.463) 50.464 7.275 ( -0.000 6.243 20.597) 21.522 7.661 ( -0.000 8.496 -19.750) 21.500 9.374 ( 0.000 -5.655 18.649) 19.487 9.694 ( 0.000 -5.138 -14.869) 15.732 12.710 ( -0.000 1.953 9.878) 10.069 12.857 ( -0.000 1.628 -5.553) 5.787 13.917 ( -0.000 1.908 2.797) 3.385 14.035 ( -0.000 4.896 -9.433) 10.628 15.928 ( 0.000 -6.299 11.502) 13.114 16.091 ( 0.000 -11.256 -4.037) 11.958 17.083 ( 0.000 -14.211 33.141) 36.060 17.695 ( 0.000 -6.521 -30.554) 31.243 21.205 ( -0.000 8.000 2.021) 8.251 21.272 ( -0.000 7.059 -4.803) 8.538 ======================= Grid point 295 (97/105) ======================= q-point: ( 0.25 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( 7.637 0.000 -0.759) 7.674 1.333 ( 8.358 0.000 -2.763) 8.803 1.721 ( 2.474 0.000 7.123) 7.540 1.757 ( 0.556 0.000 3.138) 3.187 2.104 ( 6.938 0.000 0.906) 6.997 2.152 ( 3.451 0.000 -3.331) 4.796 2.375 ( -3.099 -0.000 2.407) 3.924 2.451 ( 0.180 0.000 -3.926) 3.930 2.614 ( -0.700 -0.000 3.683) 3.749 2.681 ( 1.876 0.000 -3.239) 3.743 2.971 ( -8.212 -0.000 0.998) 8.272 2.986 ( -11.029 -0.000 0.170) 11.031 3.162 ( -2.481 -0.000 10.565) 10.853 3.344 ( -3.920 -0.000 -7.739) 8.675 3.636 ( -2.082 -0.000 4.341) 4.814 3.733 ( -1.867 -0.000 -5.999) 6.282 5.233 ( 1.491 0.000 1.967) 2.468 5.268 ( 1.943 0.000 -2.945) 3.528 5.366 ( 0.991 0.000 7.744) 7.807 5.483 ( 2.130 0.000 -3.542) 4.133 6.220 ( 1.331 0.000 55.005) 55.021 7.110 ( -0.854 -0.000 13.622) 13.649 7.203 ( 0.434 0.000 -45.658) 45.660 7.399 ( -1.678 -0.000 -19.188) 19.261 9.627 ( 4.863 0.000 19.067) 19.677 9.937 ( 4.948 0.000 -13.593) 14.466 12.811 ( 4.317 0.000 7.395) 8.563 12.905 ( 2.401 0.000 -3.124) 3.940 14.063 ( 5.583 0.000 8.693) 10.332 14.247 ( 10.888 0.000 -7.497) 13.220 15.826 ( -8.577 -0.000 8.484) 12.065 15.947 ( -15.930 -0.000 -3.795) 16.375 17.106 ( -11.047 -0.000 16.091) 19.519 17.453 ( -8.891 -0.000 -18.534) 20.556 21.000 ( 1.672 0.000 7.692) 7.871 21.148 ( 1.630 0.000 -7.901) 8.067 ======================= Grid point 296 (98/105) ======================= q-point: ( 0.38 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( 5.730 3.585 3.460) 7.594 1.409 ( 5.621 2.318 -2.133) 6.444 1.688 ( 2.525 3.605 5.463) 7.015 1.774 ( -0.417 0.665 -1.851) 2.011 2.110 ( 0.602 3.868 4.275) 5.796 2.157 ( -2.247 1.310 -1.699) 3.107 2.266 ( -4.228 4.838 3.379) 7.259 2.419 ( -2.970 2.073 -9.858) 10.503 2.717 ( 7.062 -1.465 3.443) 7.992 2.755 ( 1.662 -0.559 -0.687) 1.883 2.778 ( -4.922 1.641 4.621) 6.948 2.900 ( -2.004 -0.408 -6.198) 6.527 3.210 ( 0.045 -5.034 6.994) 8.618 3.317 ( -1.458 0.095 -4.314) 4.554 3.586 ( -4.267 1.358 3.884) 5.927 3.674 ( -4.710 1.798 -5.476) 7.443 5.212 ( 1.319 4.493 7.687) 9.001 5.302 ( 1.468 1.014 1.959) 2.650 5.374 ( 0.516 0.121 0.361) 0.642 5.476 ( 0.146 -0.867 -5.248) 5.321 6.240 ( 1.240 -0.385 54.254) 54.270 7.148 ( -0.840 -5.354 15.281) 16.214 7.219 ( 0.804 -0.605 -47.387) 47.397 7.452 ( -1.920 -8.109 -17.483) 19.367 9.635 ( 4.713 5.641 19.201) 20.560 9.947 ( 4.732 5.564 -13.606) 15.442 12.855 ( 3.524 0.517 6.661) 7.554 12.930 ( 1.898 0.064 -2.187) 2.896 14.116 ( 4.375 0.927 12.310) 13.098 14.379 ( 10.985 0.092 -11.035) 15.571 15.703 ( -17.279 4.081 6.981) 19.078 15.718 ( -8.860 0.592 4.388) 9.905 16.963 ( -5.014 3.795 16.796) 17.935 17.380 ( -6.542 -1.957 -24.074) 25.023 21.065 ( 0.967 -4.959 6.718) 8.406 21.198 ( 1.454 -3.294 -7.283) 8.124 ======================= Grid point 297 (99/105) ======================= q-point: ( 0.50 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( 3.242 7.460 6.004) 10.110 1.387 ( 4.411 6.211 -1.640) 7.792 1.646 ( -1.415 4.474 4.432) 6.454 1.735 ( -0.534 2.902 -4.952) 5.764 1.999 ( -0.694 5.420 4.728) 7.226 2.087 ( 0.218 3.111 -3.028) 4.347 2.210 ( -3.843 -1.613 2.217) 4.721 2.345 ( -3.566 1.966 -10.708) 11.456 2.574 ( -7.562 4.046 4.710) 9.785 2.654 ( -7.313 2.026 -3.302) 8.276 2.993 ( 13.379 -3.891 0.064) 13.934 3.015 ( 10.290 -1.786 -2.264) 10.687 3.275 ( 1.248 0.557 3.353) 3.621 3.313 ( 0.825 -2.135 -0.333) 2.313 3.511 ( -5.009 0.176 3.602) 6.172 3.592 ( -6.102 -0.509 -4.888) 7.835 5.102 ( 0.285 8.059 10.679) 13.382 5.250 ( 0.871 7.089 -4.732) 8.568 5.386 ( -0.708 -4.065 9.709) 10.549 5.561 ( -0.125 -6.567 -7.648) 10.082 6.259 ( 0.754 -0.434 52.888) 52.896 7.230 ( 0.529 -0.370 -44.532) 44.537 7.253 ( -0.790 -6.727 14.331) 15.851 7.595 ( -1.802 -10.213 -17.472) 20.318 9.551 ( 3.208 9.217 18.917) 21.286 9.864 ( 3.242 9.126 -13.982) 17.009 12.869 ( 1.864 1.597 6.814) 7.243 12.944 ( 1.190 0.466 -1.982) 2.358 14.124 ( 2.011 2.578 14.184) 14.556 14.466 ( 7.411 3.353 -18.493) 20.203 15.464 ( -12.085 1.391 22.102) 25.229 15.643 ( -5.019 -1.403 0.355) 5.224 16.882 ( -1.199 1.749 17.771) 17.897 17.369 ( -3.081 -3.265 -29.524) 29.863 21.167 ( 0.016 -5.918 5.484) 8.068 21.280 ( 1.039 -4.346 -6.479) 7.870 ======================= Grid point 298 (100/105) ======================= q-point: (-0.38 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( 0.615 9.243 7.387) 11.848 1.319 ( 3.592 6.846 -5.324) 9.387 1.514 ( -3.499 5.841 2.351) 7.203 1.617 ( -2.513 8.241 -7.240) 11.254 2.000 ( 4.932 -1.718 3.933) 6.538 2.093 ( 4.013 0.004 -3.489) 5.318 2.181 ( -6.479 -1.982 1.254) 6.891 2.261 ( -6.781 0.594 -6.273) 9.257 2.475 ( -2.150 0.465 4.863) 5.337 2.572 ( -2.228 0.812 -4.951) 5.490 3.077 ( 3.203 4.848 1.968) 6.134 3.111 ( 5.157 3.310 -1.565) 6.325 3.318 ( 4.695 -2.230 1.975) 5.560 3.362 ( 1.152 -2.212 -2.229) 3.345 3.493 ( -1.770 -2.745 4.001) 5.165 3.578 ( -3.023 -4.259 -4.813) 7.102 4.985 ( -0.101 5.176 10.847) 12.019 5.144 ( -0.097 5.096 -5.991) 7.865 5.461 ( -0.552 -4.816 13.117) 13.984 5.656 ( -0.016 -4.339 -6.090) 7.477 6.270 ( 0.245 -0.102 51.093) 51.094 7.233 ( 0.193 0.293 -48.823) 48.824 7.349 ( -0.558 -4.853 21.096) 21.655 7.730 ( -1.090 -7.136 -18.807) 20.145 9.419 ( 1.206 8.670 18.405) 20.381 9.735 ( 1.306 8.462 -14.703) 17.014 12.845 ( 0.438 2.578 7.882) 8.304 12.940 ( 0.440 1.125 -2.698) 2.956 14.080 ( 0.127 3.766 12.571) 13.123 14.416 ( 1.452 7.990 -21.447) 22.933 15.420 ( -3.143 -6.437 29.090) 29.959 15.656 ( -1.351 -4.363 -0.554) 4.601 16.861 ( -0.084 0.156 20.345) 20.346 17.414 ( -0.610 -4.276 -33.311) 33.590 21.257 ( -0.145 -4.512 4.693) 6.512 21.359 ( 0.724 -3.483 -6.210) 7.157 ======================= Grid point 299 (101/105) ======================= q-point: (-0.25 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( -0.000 8.009 10.015) 12.823 1.237 ( -0.000 6.044 -9.967) 11.656 1.383 ( -0.000 6.364 2.080) 6.696 1.506 ( -0.000 0.782 -10.307) 10.336 2.043 ( -0.000 4.536 5.070) 6.803 2.138 ( -0.000 3.309 -4.683) 5.734 2.144 ( 0.000 -6.258 5.459) 8.304 2.265 ( 0.000 -7.121 -6.870) 9.895 2.504 ( 0.000 -5.072 4.459) 6.753 2.580 ( 0.000 -3.720 -3.490) 5.101 2.980 ( -0.000 7.430 2.947) 7.993 3.042 ( -0.000 7.183 -3.360) 7.930 3.393 ( 0.000 -4.081 1.478) 4.340 3.431 ( 0.000 -4.425 -2.415) 5.041 3.539 ( 0.000 -2.561 4.530) 5.204 3.630 ( 0.000 -2.549 -5.088) 5.691 4.936 ( -0.000 0.431 10.228) 10.237 5.088 ( -0.000 1.172 -5.997) 6.110 5.515 ( 0.000 -1.215 13.334) 13.389 5.698 ( 0.000 -0.320 -4.179) 4.191 6.265 ( -0.000 0.860 50.343) 50.350 7.228 ( -0.000 0.383 -49.064) 49.066 7.393 ( 0.000 -0.582 22.626) 22.633 7.800 ( 0.000 -1.612 -20.056) 20.120 9.313 ( -0.000 3.884 18.193) 18.603 9.635 ( -0.000 3.593 -15.402) 15.816 12.799 ( -0.000 2.974 9.062) 9.537 12.918 ( -0.000 1.682 -3.822) 4.176 14.014 ( -0.000 3.708 8.858) 9.603 14.273 ( -0.000 8.678 -17.493) 19.527 15.569 ( 0.000 -11.851 24.879) 27.558 15.747 ( 0.000 -6.785 1.530) 6.956 16.871 ( 0.000 -1.390 24.643) 24.682 17.491 ( 0.000 -5.006 -35.711) 36.060 21.308 ( 0.000 -1.422 3.842) 4.097 21.402 ( 0.000 -0.554 -6.058) 6.083 ======================= Grid point 304 (102/105) ======================= q-point: ( 0.38 0.38 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.442 ( 4.107 0.000 4.224) 5.892 1.492 ( 5.435 0.000 -1.269) 5.581 1.735 ( -2.565 -0.000 3.093) 4.018 1.753 ( -0.809 -0.000 2.040) 2.195 2.111 ( -4.082 -0.000 -0.355) 4.098 2.141 ( -1.923 -0.000 -2.754) 3.359 2.313 ( -0.428 -0.000 3.873) 3.896 2.409 ( 0.268 0.000 -4.466) 4.474 2.699 ( -9.807 -0.000 1.214) 9.882 2.701 ( -10.935 -0.000 1.733) 11.071 2.878 ( 16.540 0.000 1.263) 16.588 2.919 ( 11.417 0.000 -3.016) 11.809 3.169 ( 1.686 0.000 7.205) 7.400 3.306 ( -0.151 -0.000 -6.421) 6.423 3.533 ( -6.756 -0.000 3.399) 7.563 3.611 ( -8.724 -0.000 -4.867) 9.989 5.273 ( 1.886 0.000 5.094) 5.432 5.326 ( 2.754 0.000 -3.102) 4.147 5.361 ( -1.115 -0.000 6.787) 6.878 5.495 ( -0.845 -0.000 -4.623) 4.699 6.251 ( 1.124 0.000 54.294) 54.306 7.090 ( -0.789 -0.000 13.193) 13.217 7.224 ( 1.258 0.000 -45.101) 45.118 7.358 ( -1.792 -0.000 -17.769) 17.859 9.739 ( 4.156 0.000 19.612) 20.048 10.050 ( 4.168 0.000 -13.198) 13.840 12.898 ( 2.831 0.000 5.474) 6.162 12.951 ( 1.381 0.000 -1.176) 1.814 14.173 ( 3.497 0.000 16.259) 16.631 14.517 ( 11.838 0.000 -14.281) 18.549 15.519 ( -18.633 -0.000 12.313) 22.334 15.624 ( -7.566 -0.000 1.247) 7.668 16.941 ( -3.763 -0.000 12.085) 12.657 17.293 ( -4.553 -0.000 -21.697) 22.169 21.038 ( 1.387 0.000 7.645) 7.770 21.187 ( 1.434 0.000 -8.048) 8.175 ======================= Grid point 305 (103/105) ======================= q-point: ( 0.50 0.38 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( 2.211 4.264 6.778) 8.307 1.516 ( 3.455 3.478 -0.421) 4.921 1.682 ( -2.619 2.205 3.516) 4.907 1.739 ( -1.589 -0.510 -2.639) 3.123 2.068 ( -2.311 0.067 2.243) 3.221 2.125 ( 1.549 1.951 -1.707) 3.020 2.206 ( -1.734 7.873 6.246) 10.198 2.406 ( 1.464 4.835 -10.953) 12.062 2.546 ( -6.119 2.430 2.372) 6.998 2.595 ( -6.720 0.663 -2.593) 7.233 3.092 ( 11.583 -4.322 0.367) 12.369 3.103 ( 11.379 -3.458 -0.885) 11.926 3.239 ( 3.813 -3.970 4.857) 7.341 3.312 ( 0.916 -0.017 -2.604) 2.760 3.436 ( -8.003 0.743 1.930) 8.266 3.488 ( -10.996 0.078 -3.565) 11.560 5.240 ( 0.806 6.422 11.214) 12.948 5.325 ( 0.253 -0.309 5.292) 5.307 5.393 ( 1.383 3.600 -4.996) 6.311 5.455 ( -1.586 -3.112 -6.189) 7.106 6.262 ( 0.573 -0.120 53.812) 53.815 7.131 ( -0.461 -5.395 14.941) 15.892 7.239 ( 0.666 0.004 -48.646) 48.651 7.414 ( -1.100 -8.122 -14.847) 16.959 9.722 ( 2.229 6.273 19.604) 20.703 10.034 ( 2.233 6.200 -13.265) 14.812 12.913 ( 1.305 1.201 5.303) 5.592 12.962 ( 0.720 0.172 -0.901) 1.166 14.187 ( 1.580 1.953 18.314) 18.485 14.618 ( 8.018 3.158 -23.194) 24.743 15.328 ( -11.634 -0.287 25.105) 27.671 15.564 ( -3.900 -1.247 -1.845) 4.491 16.896 ( -1.203 1.435 12.555) 12.694 17.281 ( -2.053 -2.929 -24.508) 24.768 21.085 ( 0.544 -3.799 7.160) 8.124 21.226 ( 0.737 -2.910 -7.756) 8.317 ======================= Grid point 306 (104/105) ======================= q-point: (-0.38 -0.62 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( -0.000 8.141 7.242) 10.896 1.452 ( -0.000 6.196 -3.141) 6.947 1.601 ( -0.000 5.574 6.214) 8.347 1.715 ( -0.000 3.686 -5.390) 6.530 2.044 ( -0.000 3.850 8.064) 8.936 2.073 ( 0.000 -1.365 4.298) 4.509 2.160 ( 0.000 -1.070 -4.991) 5.104 2.272 ( -0.000 8.175 -15.085) 17.158 2.482 ( -0.000 1.678 4.255) 4.574 2.564 ( 0.000 -0.223 -4.092) 4.098 3.173 ( -0.000 2.609 2.006) 3.291 3.202 ( -0.000 2.341 -0.808) 2.477 3.346 ( -0.000 0.862 0.129) 0.872 3.360 ( -0.000 0.031 -1.367) 1.367 3.389 ( 0.000 -6.697 2.609) 7.188 3.428 ( 0.000 -7.453 -2.040) 7.728 5.106 ( -0.000 8.473 11.356) 14.169 5.262 ( -0.000 8.426 -5.434) 10.027 5.374 ( 0.000 -4.367 10.462) 11.337 5.558 ( 0.000 -6.784 -8.151) 10.604 6.268 ( 0.000 -0.209 52.758) 52.759 7.239 ( -0.000 0.298 -49.034) 49.035 7.240 ( 0.000 -7.060 18.210) 19.531 7.571 ( 0.000 -10.161 -16.426) 19.315 9.592 ( -0.000 9.899 19.109) 21.521 9.906 ( -0.000 9.754 -13.860) 16.948 12.890 ( -0.000 2.182 6.405) 6.767 12.959 ( -0.000 0.667 -1.615) 1.747 14.147 ( -0.000 3.576 16.604) 16.984 14.567 ( -0.000 7.521 -26.129) 27.190 15.302 ( 0.000 -4.146 31.437) 31.709 15.580 ( 0.000 -3.138 -2.329) 3.908 16.869 ( -0.000 0.921 16.030) 16.056 17.334 ( 0.000 -4.317 -29.022) 29.341 21.169 ( 0.000 -5.382 6.156) 8.177 21.294 ( 0.000 -4.294 -7.127) 8.321 ======================= Grid point 315 (105/105) ======================= q-point: (-0.50 -0.50 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 97 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( 0.000 0.000 7.994) 7.994 1.570 ( -0.000 -0.000 0.970) 0.970 1.682 ( 0.000 0.000 1.293) 1.293 1.711 ( 0.000 0.000 -1.741) 1.741 2.050 ( 0.000 0.000 1.742) 1.742 2.128 ( 0.000 0.000 -6.645) 6.645 2.337 ( 0.000 0.000 8.019) 8.019 2.467 ( -0.000 -0.000 -4.677) 4.677 2.522 ( 0.000 0.000 0.757) 0.757 2.537 ( -0.000 -0.000 -0.748) 0.748 3.103 ( -0.000 -0.000 1.764) 1.764 3.117 ( 0.000 0.000 -0.245) 0.245 3.313 ( 0.000 0.000 -0.721) 0.721 3.336 ( -0.000 -0.000 -2.445) 2.445 3.366 ( -0.000 -0.000 0.143) 0.143 3.375 ( 0.000 0.000 -0.741) 0.741 5.308 ( 0.000 0.000 12.812) 12.812 5.334 ( -0.000 -0.000 -0.062) 0.062 5.369 ( 0.000 0.000 -3.181) 3.181 5.473 ( -0.000 -0.000 -5.047) 5.047 6.265 ( 0.000 0.000 54.027) 54.027 7.079 ( 0.000 0.000 13.165) 13.165 7.245 ( 0.000 0.000 -49.283) 49.283 7.331 ( -0.000 -0.000 -12.917) 12.917 9.792 ( 0.000 0.000 19.873) 19.873 10.103 ( 0.000 0.000 -12.971) 12.971 12.932 ( 0.000 0.000 4.565) 4.565 12.967 ( 0.000 0.000 -0.361) 0.361 14.215 ( 0.000 0.000 20.253) 20.253 14.707 ( 0.000 0.000 -29.913) 29.913 15.241 ( -0.000 -0.000 31.425) 31.425 15.528 ( 0.000 0.000 -3.029) 3.029 16.901 ( 0.000 0.000 10.088) 10.088 17.241 ( 0.000 0.000 -22.312) 22.312 21.056 ( 0.000 0.000 7.653) 7.653 21.205 ( 0.000 0.000 -8.132) 8.132 =================== 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 3/20736 10.0 77.123 60.560 57.119 0.000 0.000 0.000 3/20736 20.0 14.532 13.322 13.996 0.000 0.000 0.000 3/20736 30.0 6.540 6.253 6.947 0.000 0.000 0.000 3/20736 40.0 4.190 4.042 4.741 0.000 0.000 0.000 3/20736 50.0 3.127 3.029 3.905 0.000 0.000 0.000 3/20736 60.0 2.517 2.459 3.628 0.000 0.000 0.000 3/20736 70.0 2.119 2.094 3.604 0.000 0.000 0.000 3/20736 80.0 1.836 1.841 3.684 0.000 0.000 0.000 3/20736 90.0 1.626 1.656 3.789 0.000 0.000 0.000 3/20736 100.0 1.463 1.514 3.885 0.000 0.000 0.000 3/20736 110.0 1.334 1.402 3.955 0.000 0.000 0.000 3/20736 120.0 1.229 1.311 3.996 0.000 0.000 0.000 3/20736 130.0 1.142 1.236 4.011 0.000 0.000 0.000 3/20736 140.0 1.069 1.173 4.002 0.000 0.000 0.000 3/20736 150.0 1.007 1.119 3.975 0.000 0.000 0.000 3/20736 160.0 0.954 1.073 3.933 0.000 0.000 0.000 3/20736 170.0 0.907 1.032 3.880 0.000 0.000 0.000 3/20736 180.0 0.866 0.996 3.819 0.000 0.000 0.000 3/20736 190.0 0.829 0.963 3.752 0.000 0.000 0.000 3/20736 200.0 0.796 0.934 3.681 0.000 0.000 0.000 3/20736 210.0 0.766 0.907 3.607 0.000 0.000 0.000 3/20736 220.0 0.739 0.882 3.533 0.000 0.000 0.000 3/20736 230.0 0.714 0.859 3.458 0.000 0.000 0.000 3/20736 240.0 0.692 0.837 3.383 0.000 0.000 0.000 3/20736 250.0 0.670 0.817 3.309 0.000 0.000 0.000 3/20736 260.0 0.651 0.798 3.236 0.000 0.000 0.000 3/20736 270.0 0.632 0.780 3.165 0.000 0.000 0.000 3/20736 280.0 0.615 0.762 3.095 0.000 0.000 0.000 3/20736 290.0 0.599 0.746 3.027 0.000 0.000 0.000 3/20736 300.0 0.584 0.730 2.961 0.000 0.000 0.000 3/20736 310.0 0.569 0.715 2.896 0.000 0.000 0.000 3/20736 320.0 0.556 0.700 2.834 0.000 0.000 0.000 3/20736 330.0 0.542 0.686 2.774 0.000 0.000 0.000 3/20736 340.0 0.530 0.672 2.715 0.000 0.000 0.000 3/20736 350.0 0.518 0.659 2.659 0.000 0.000 0.000 3/20736 360.0 0.507 0.647 2.604 0.000 0.000 0.000 3/20736 370.0 0.496 0.635 2.551 0.000 0.000 0.000 3/20736 380.0 0.486 0.623 2.500 0.000 0.000 0.000 3/20736 390.0 0.476 0.612 2.450 0.000 0.000 0.000 3/20736 400.0 0.466 0.601 2.402 0.000 0.000 0.000 3/20736 410.0 0.457 0.590 2.356 0.000 0.000 0.000 3/20736 420.0 0.448 0.580 2.311 0.000 0.000 0.000 3/20736 430.0 0.440 0.570 2.268 0.000 0.000 0.000 3/20736 440.0 0.432 0.560 2.226 0.000 0.000 0.000 3/20736 450.0 0.424 0.550 2.185 0.000 0.000 0.000 3/20736 460.0 0.416 0.541 2.146 0.000 0.000 0.000 3/20736 470.0 0.409 0.532 2.108 0.000 0.000 0.000 3/20736 480.0 0.402 0.524 2.071 0.000 0.000 0.000 3/20736 490.0 0.395 0.516 2.035 0.000 0.000 0.000 3/20736 500.0 0.388 0.507 2.001 0.000 0.000 0.000 3/20736 510.0 0.382 0.500 1.967 0.000 0.000 0.000 3/20736 520.0 0.375 0.492 1.934 0.000 0.000 0.000 3/20736 530.0 0.369 0.484 1.903 0.000 0.000 0.000 3/20736 540.0 0.363 0.477 1.872 0.000 0.000 0.000 3/20736 550.0 0.358 0.470 1.843 0.000 0.000 0.000 3/20736 560.0 0.352 0.463 1.814 0.000 0.000 0.000 3/20736 570.0 0.347 0.457 1.786 0.000 0.000 0.000 3/20736 580.0 0.342 0.450 1.759 0.000 0.000 0.000 3/20736 590.0 0.337 0.444 1.732 0.000 0.000 0.000 3/20736 600.0 0.332 0.438 1.706 0.000 0.000 0.000 3/20736 610.0 0.327 0.432 1.681 0.000 0.000 0.000 3/20736 620.0 0.322 0.426 1.657 0.000 0.000 0.000 3/20736 630.0 0.318 0.420 1.634 0.000 0.000 0.000 3/20736 640.0 0.313 0.414 1.611 0.000 0.000 0.000 3/20736 650.0 0.309 0.409 1.588 0.000 0.000 0.000 3/20736 660.0 0.305 0.404 1.566 0.000 0.000 0.000 3/20736 670.0 0.301 0.398 1.545 0.000 0.000 0.000 3/20736 680.0 0.297 0.393 1.524 0.000 0.000 0.000 3/20736 690.0 0.293 0.388 1.504 0.000 0.000 0.000 3/20736 700.0 0.289 0.384 1.484 0.000 0.000 0.000 3/20736 710.0 0.286 0.379 1.465 0.000 0.000 0.000 3/20736 720.0 0.282 0.374 1.447 0.000 0.000 0.000 3/20736 730.0 0.279 0.370 1.428 0.000 0.000 0.000 3/20736 740.0 0.275 0.365 1.410 0.000 0.000 0.000 3/20736 750.0 0.272 0.361 1.393 0.000 0.000 0.000 3/20736 760.0 0.269 0.357 1.376 0.000 0.000 0.000 3/20736 770.0 0.265 0.353 1.359 0.000 0.000 0.000 3/20736 780.0 0.262 0.349 1.343 0.000 0.000 0.000 3/20736 790.0 0.259 0.345 1.327 0.000 0.000 0.000 3/20736 800.0 0.256 0.341 1.312 0.000 0.000 0.000 3/20736 810.0 0.253 0.337 1.297 0.000 0.000 0.000 3/20736 820.0 0.251 0.334 1.282 0.000 0.000 0.000 3/20736 830.0 0.248 0.330 1.268 0.000 0.000 0.000 3/20736 840.0 0.245 0.326 1.253 0.000 0.000 0.000 3/20736 850.0 0.242 0.323 1.239 0.000 0.000 0.000 3/20736 860.0 0.240 0.320 1.226 0.000 0.000 0.000 3/20736 870.0 0.237 0.316 1.213 0.000 0.000 0.000 3/20736 880.0 0.235 0.313 1.200 0.000 0.000 0.000 3/20736 890.0 0.232 0.310 1.187 0.000 0.000 0.000 3/20736 900.0 0.230 0.307 1.174 0.000 0.000 0.000 3/20736 910.0 0.228 0.304 1.162 0.000 0.000 0.000 3/20736 920.0 0.225 0.301 1.150 0.000 0.000 0.000 3/20736 930.0 0.223 0.298 1.139 0.000 0.000 0.000 3/20736 940.0 0.221 0.295 1.127 0.000 0.000 0.000 3/20736 950.0 0.219 0.292 1.116 0.000 0.000 0.000 3/20736 960.0 0.217 0.289 1.105 0.000 0.000 0.000 3/20736 970.0 0.214 0.286 1.094 0.000 0.000 0.000 3/20736 980.0 0.212 0.284 1.083 0.000 0.000 0.000 3/20736 990.0 0.210 0.281 1.073 0.000 0.000 0.000 3/20736 1000.0 0.208 0.278 1.063 0.000 0.000 0.000 3/20736 Thermal conductivity related properties were written into "kappa-m889.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:52:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|