----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:18:33]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.053112680000002 0.000000000000000 0.000000000000000 b 0.000000000000000 6.762635050000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.615698860000000 Atomic positions (fractional): *1 O 0.64202307400352 0.93034733144958 0.56598259726426 15.999 2 O 0.35797692599648 0.43034733144958 0.43401740273574 15.999 3 O 0.14202307400352 0.56965266855042 0.93401740273574 15.999 4 O 0.85797692599648 0.06965266855042 0.06598259726426 15.999 5 O 0.35797692599648 0.06965266855042 0.43401740273574 15.999 6 O 0.64202307400352 0.56965266855042 0.56598259726426 15.999 7 O 0.85797692599648 0.43034733144958 0.06598259726426 15.999 *8 O 0.25060340744153 0.75000000000000 0.67423965458004 15.999 9 O 0.24939659255847 0.25000000000000 0.17423965458004 15.999 10 O 0.75060340744153 0.75000000000000 0.82576034541996 15.999 11 O 0.74939659255847 0.25000000000000 0.32576034541996 15.999 12 O 0.14202307400352 0.93034733144958 0.93401740273574 15.999 *13 Cl 0.43731529925123 0.25000000000000 0.81720796863662 35.453 14 Cl 0.06268470074877 0.75000000000000 0.31720796863662 35.453 15 Cl 0.56268470074877 0.75000000000000 0.18279203136338 35.453 16 Cl 0.93731529925123 0.25000000000000 0.68279203136338 35.453 *17 Se 0.20171601338459 0.25000000000000 0.36643409088020 78.960 18 Se 0.70171601338459 0.25000000000000 0.13356590911980 78.960 19 Se 0.29828398661541 0.75000000000000 0.86643409088020 78.960 20 Se 0.79828398661541 0.75000000000000 0.63356590911980 78.960 *21 Lu 0.09810678900504 0.25000000000000 0.96069687220494 174.967 22 Lu 0.90189321099496 0.75000000000000 0.03930312779506 174.967 23 Lu 0.59810678900504 0.25000000000000 0.53930312779506 174.967 24 Lu 0.40189321099496 0.75000000000000 0.46069687220494 174.967 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.053112680000002 0.000000000000000 0.000000000000000 b 0.000000000000000 6.762635050000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.615698860000000 Atomic positions (fractional): *1 O 0.64202307400352 0.93034733144958 0.56598259726426 15.999 > 1 2 O 0.35797692599648 0.43034733144958 0.43401740273574 15.999 > 2 3 O 0.14202307400352 0.56965266855042 0.93401740273574 15.999 > 3 4 O 0.85797692599648 0.06965266855042 0.06598259726426 15.999 > 4 5 O 0.35797692599648 0.06965266855042 0.43401740273574 15.999 > 5 6 O 0.64202307400352 0.56965266855042 0.56598259726426 15.999 > 6 7 O 0.85797692599648 0.43034733144958 0.06598259726426 15.999 > 7 *8 O 0.25060340744153 0.75000000000000 0.67423965458004 15.999 > 8 9 O 0.24939659255847 0.25000000000000 0.17423965458004 15.999 > 9 10 O 0.75060340744153 0.75000000000000 0.82576034541996 15.999 > 10 11 O 0.74939659255847 0.25000000000000 0.32576034541996 15.999 > 11 12 O 0.14202307400352 0.93034733144958 0.93401740273574 15.999 > 12 *13 Cl 0.43731529925123 0.25000000000000 0.81720796863662 35.453 > 13 14 Cl 0.06268470074877 0.75000000000000 0.31720796863662 35.453 > 14 15 Cl 0.56268470074877 0.75000000000000 0.18279203136338 35.453 > 15 16 Cl 0.93731529925123 0.25000000000000 0.68279203136338 35.453 > 16 *17 Se 0.20171601338459 0.25000000000000 0.36643409088020 78.960 > 17 18 Se 0.70171601338459 0.25000000000000 0.13356590911980 78.960 > 18 19 Se 0.29828398661541 0.75000000000000 0.86643409088020 78.960 > 19 20 Se 0.79828398661541 0.75000000000000 0.63356590911980 78.960 > 20 *21 Lu 0.09810678900504 0.25000000000000 0.96069687220494 174.967 > 21 22 Lu 0.90189321099496 0.75000000000000 0.03930312779506 174.967 > 22 23 Lu 0.59810678900504 0.25000000000000 0.53930312779506 174.967 > 23 24 Lu 0.40189321099496 0.75000000000000 0.46069687220494 174.967 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.106225360000003 0.000000000000000 0.000000000000000 b 0.000000000000000 13.525270100000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.615698860000000 Atomic positions (fractional): *1 O 0.32101153700176 0.46517366572479 0.56598259726426 15.999 > 1 2 O 0.82101153700176 0.46517366572479 0.56598259726426 15.999 > 1 3 O 0.32101153700176 0.96517366572479 0.56598259726426 15.999 > 1 4 O 0.82101153700176 0.96517366572479 0.56598259726426 15.999 > 1 5 O 0.17898846299824 0.21517366572479 0.43401740273574 15.999 > 2 6 O 0.67898846299824 0.21517366572479 0.43401740273574 15.999 > 2 7 O 0.17898846299824 0.71517366572479 0.43401740273574 15.999 > 2 8 O 0.67898846299824 0.71517366572479 0.43401740273574 15.999 > 2 9 O 0.07101153700176 0.28482633427521 0.93401740273574 15.999 > 3 10 O 0.57101153700176 0.28482633427521 0.93401740273574 15.999 > 3 11 O 0.07101153700176 0.78482633427521 0.93401740273574 15.999 > 3 12 O 0.57101153700176 0.78482633427521 0.93401740273574 15.999 > 3 13 O 0.42898846299824 0.03482633427521 0.06598259726426 15.999 > 4 14 O 0.92898846299824 0.03482633427521 0.06598259726426 15.999 > 4 15 O 0.42898846299824 0.53482633427521 0.06598259726426 15.999 > 4 16 O 0.92898846299824 0.53482633427521 0.06598259726426 15.999 > 4 17 O 0.17898846299824 0.03482633427521 0.43401740273574 15.999 > 5 18 O 0.67898846299824 0.03482633427521 0.43401740273574 15.999 > 5 19 O 0.17898846299824 0.53482633427521 0.43401740273574 15.999 > 5 20 O 0.67898846299824 0.53482633427521 0.43401740273574 15.999 > 5 21 O 0.32101153700176 0.28482633427521 0.56598259726426 15.999 > 6 22 O 0.82101153700176 0.28482633427521 0.56598259726426 15.999 > 6 23 O 0.32101153700176 0.78482633427521 0.56598259726426 15.999 > 6 24 O 0.82101153700176 0.78482633427521 0.56598259726426 15.999 > 6 25 O 0.42898846299824 0.21517366572479 0.06598259726426 15.999 > 7 26 O 0.92898846299824 0.21517366572479 0.06598259726426 15.999 > 7 27 O 0.42898846299824 0.71517366572479 0.06598259726426 15.999 > 7 28 O 0.92898846299824 0.71517366572479 0.06598259726426 15.999 > 7 *29 O 0.12530170372076 0.37500000000000 0.67423965458004 15.999 > 8 30 O 0.62530170372076 0.37500000000000 0.67423965458004 15.999 > 8 31 O 0.12530170372076 0.87500000000000 0.67423965458004 15.999 > 8 32 O 0.62530170372076 0.87500000000000 0.67423965458004 15.999 > 8 33 O 0.12469829627924 0.12500000000000 0.17423965458004 15.999 > 9 34 O 0.62469829627924 0.12500000000000 0.17423965458004 15.999 > 9 35 O 0.12469829627924 0.62500000000000 0.17423965458004 15.999 > 9 36 O 0.62469829627924 0.62500000000000 0.17423965458004 15.999 > 9 37 O 0.37530170372076 0.37500000000000 0.82576034541996 15.999 > 10 38 O 0.87530170372076 0.37500000000000 0.82576034541996 15.999 > 10 39 O 0.37530170372076 0.87500000000000 0.82576034541996 15.999 > 10 40 O 0.87530170372076 0.87500000000000 0.82576034541996 15.999 > 10 41 O 0.37469829627924 0.12500000000000 0.32576034541996 15.999 > 11 42 O 0.87469829627924 0.12500000000000 0.32576034541996 15.999 > 11 43 O 0.37469829627924 0.62500000000000 0.32576034541996 15.999 > 11 44 O 0.87469829627924 0.62500000000000 0.32576034541996 15.999 > 11 45 O 0.07101153700176 0.46517366572479 0.93401740273574 15.999 > 12 46 O 0.57101153700176 0.46517366572479 0.93401740273574 15.999 > 12 47 O 0.07101153700176 0.96517366572479 0.93401740273574 15.999 > 12 48 O 0.57101153700176 0.96517366572479 0.93401740273574 15.999 > 12 *49 Cl 0.21865764962561 0.12500000000000 0.81720796863662 35.453 > 13 50 Cl 0.71865764962561 0.12500000000000 0.81720796863662 35.453 > 13 51 Cl 0.21865764962561 0.62500000000000 0.81720796863662 35.453 > 13 52 Cl 0.71865764962561 0.62500000000000 0.81720796863662 35.453 > 13 53 Cl 0.03134235037439 0.37500000000000 0.31720796863662 35.453 > 14 54 Cl 0.53134235037439 0.37500000000000 0.31720796863662 35.453 > 14 55 Cl 0.03134235037439 0.87500000000000 0.31720796863662 35.453 > 14 56 Cl 0.53134235037439 0.87500000000000 0.31720796863662 35.453 > 14 57 Cl 0.28134235037439 0.37500000000000 0.18279203136338 35.453 > 15 58 Cl 0.78134235037439 0.37500000000000 0.18279203136338 35.453 > 15 59 Cl 0.28134235037439 0.87500000000000 0.18279203136338 35.453 > 15 60 Cl 0.78134235037439 0.87500000000000 0.18279203136338 35.453 > 15 61 Cl 0.46865764962561 0.12500000000000 0.68279203136338 35.453 > 16 62 Cl 0.96865764962561 0.12500000000000 0.68279203136338 35.453 > 16 63 Cl 0.46865764962561 0.62500000000000 0.68279203136338 35.453 > 16 64 Cl 0.96865764962561 0.62500000000000 0.68279203136338 35.453 > 16 *65 Se 0.10085800669229 0.12500000000000 0.36643409088020 78.960 > 17 66 Se 0.60085800669229 0.12500000000000 0.36643409088020 78.960 > 17 67 Se 0.10085800669229 0.62500000000000 0.36643409088020 78.960 > 17 68 Se 0.60085800669229 0.62500000000000 0.36643409088020 78.960 > 17 69 Se 0.35085800669229 0.12500000000000 0.13356590911980 78.960 > 18 70 Se 0.85085800669229 0.12500000000000 0.13356590911980 78.960 > 18 71 Se 0.35085800669229 0.62500000000000 0.13356590911980 78.960 > 18 72 Se 0.85085800669229 0.62500000000000 0.13356590911980 78.960 > 18 73 Se 0.14914199330771 0.37500000000000 0.86643409088020 78.960 > 19 74 Se 0.64914199330771 0.37500000000000 0.86643409088020 78.960 > 19 75 Se 0.14914199330771 0.87500000000000 0.86643409088020 78.960 > 19 76 Se 0.64914199330771 0.87500000000000 0.86643409088020 78.960 > 19 77 Se 0.39914199330771 0.37500000000000 0.63356590911980 78.960 > 20 78 Se 0.89914199330771 0.37500000000000 0.63356590911980 78.960 > 20 79 Se 0.39914199330771 0.87500000000000 0.63356590911980 78.960 > 20 80 Se 0.89914199330771 0.87500000000000 0.63356590911980 78.960 > 20 *81 Lu 0.04905339450252 0.12500000000000 0.96069687220494 174.967 > 21 82 Lu 0.54905339450252 0.12500000000000 0.96069687220494 174.967 > 21 83 Lu 0.04905339450252 0.62500000000000 0.96069687220494 174.967 > 21 84 Lu 0.54905339450252 0.62500000000000 0.96069687220494 174.967 > 21 85 Lu 0.45094660549748 0.37500000000000 0.03930312779506 174.967 > 22 86 Lu 0.95094660549748 0.37500000000000 0.03930312779506 174.967 > 22 87 Lu 0.45094660549748 0.87500000000000 0.03930312779506 174.967 > 22 88 Lu 0.95094660549748 0.87500000000000 0.03930312779506 174.967 > 22 89 Lu 0.29905339450252 0.12500000000000 0.53930312779506 174.967 > 23 90 Lu 0.79905339450252 0.12500000000000 0.53930312779506 174.967 > 23 91 Lu 0.29905339450252 0.62500000000000 0.53930312779506 174.967 > 23 92 Lu 0.79905339450252 0.62500000000000 0.53930312779506 174.967 > 23 93 Lu 0.20094660549748 0.37500000000000 0.46069687220494 174.967 > 24 94 Lu 0.70094660549748 0.37500000000000 0.46069687220494 174.967 > 24 95 Lu 0.20094660549748 0.87500000000000 0.46069687220494 174.967 > 24 96 Lu 0.70094660549748 0.87500000000000 0.46069687220494 174.967 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3542349 0.0000000 0.0000000 0.0000000 3.5462558 0.0000000 0.0000000 0.0000000 3.7715452 -------------------------- Born effective charges -------------------------- 1 O -1.7470852 0.2381305 -0.3980839 0.7592884 -2.7611808 0.2883818 -0.8293380 0.5168486 -1.2994699 2 O -1.7470852 -0.2381305 -0.3980839 -0.7592884 -2.7611808 -0.2883818 -0.8293380 -0.5168486 -1.2994699 3 O -1.7470852 -0.2381305 0.3980839 -0.7592884 -2.7611808 0.2883818 0.8293380 0.5168486 -1.2994699 4 O -1.7470852 0.2381305 0.3980839 0.7592884 -2.7611808 -0.2883818 0.8293380 -0.5168486 -1.2994699 5 O -1.7470852 0.2381305 -0.3980839 0.7592884 -2.7611808 0.2883818 -0.8293380 0.5168486 -1.2994699 6 O -1.7470852 -0.2381305 -0.3980839 -0.7592884 -2.7611808 -0.2883818 -0.8293380 -0.5168486 -1.2994699 7 O -1.7470852 -0.2381305 0.3980839 -0.7592884 -2.7611808 0.2883818 0.8293380 0.5168486 -1.2994699 8 O -1.1815730 0.0000000 0.9159162 0.0000000 -0.7979139 0.0000000 0.1198267 0.0000000 -3.6799382 9 O -1.1815730 0.0000000 -0.9159162 0.0000000 -0.7979139 0.0000000 -0.1198267 0.0000000 -3.6799382 10 O -1.1815730 0.0000000 -0.9159162 0.0000000 -0.7979139 0.0000000 -0.1198267 0.0000000 -3.6799382 11 O -1.1815730 0.0000000 0.9159162 0.0000000 -0.7979139 0.0000000 0.1198267 0.0000000 -3.6799382 12 O -1.7470852 0.2381305 0.3980839 0.7592884 -2.7611808 -0.2883818 0.8293380 -0.5168486 -1.2994699 13 Cl -1.4306874 0.0000000 0.5120699 0.0000000 -0.8327254 0.0000000 0.5428183 0.0000000 -1.6129711 14 Cl -1.4306874 0.0000000 -0.5120699 0.0000000 -0.8327254 0.0000000 -0.5428183 0.0000000 -1.6129711 15 Cl -1.4306874 0.0000000 0.5120699 0.0000000 -0.8327254 0.0000000 0.5428183 0.0000000 -1.6129711 16 Cl -1.4306874 0.0000000 -0.5120699 0.0000000 -0.8327254 0.0000000 -0.5428183 0.0000000 -1.6129711 17 Se 2.3624994 0.0000000 0.6742564 0.0000000 3.0577669 0.0000000 0.5395816 0.0000000 3.5183119 18 Se 2.3624994 0.0000000 -0.6742564 0.0000000 3.0577669 0.0000000 -0.5395816 0.0000000 3.5183119 19 Se 2.3624994 0.0000000 -0.6742564 0.0000000 3.0577669 0.0000000 -0.5395816 0.0000000 3.5183119 20 Se 2.3624994 0.0000000 0.6742564 0.0000000 3.0577669 0.0000000 0.5395816 0.0000000 3.5183119 21 Lu 3.7439313 0.0000000 0.2221680 0.0000000 4.0952340 0.0000000 0.1420341 0.0000000 4.3735371 22 Lu 3.7439313 0.0000000 0.2221680 0.0000000 4.0952340 0.0000000 0.1420341 0.0000000 4.3735371 23 Lu 3.7439313 0.0000000 -0.2221680 0.0000000 4.0952340 0.0000000 -0.1420341 0.0000000 4.3735371 24 Lu 3.7439313 0.0000000 -0.2221680 0.0000000 4.0952340 0.0000000 -0.1420341 0.0000000 4.3735371 ---------------------------------------------------------------------------- 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: 10656/10656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1400 Number of blocks in projector: 1400 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: 352 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1400, 1371), data: False |-- (200, 195), data: True |-- (200, 195), data: True |-- (200, 195), data: True |-- (224, 222), data: True |-- (224, 222), data: True |-- (352, 342), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 400 - Time: 0.283 Solver_block: 200 / 400 - Time: 0.259 Solver_block: 300 / 400 - Time: 0.258 Solver_block: 400 / 400 - Time: 0.258 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.081 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 288/288 Permutation basis: 10656/10656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1400 Number of blocks in projector: 1400 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: 352 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1400, 1371), data: False |-- (200, 195), data: True |-- (200, 195), data: True |-- (200, 195), data: True |-- (224, 222), data: True |-- (224, 222), data: True |-- (352, 342), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:18:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:18:47]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.053112680000002 0.000000000000000 0.000000000000000 b 0.000000000000000 6.762635050000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.615698860000000 Atomic positions (fractional): 1 O 0.64202307400352 0.93034733144958 0.56598259726426 15.999 2 O 0.35797692599648 0.43034733144958 0.43401740273574 15.999 3 O 0.14202307400352 0.56965266855042 0.93401740273574 15.999 4 O 0.85797692599648 0.06965266855042 0.06598259726426 15.999 5 O 0.35797692599648 0.06965266855042 0.43401740273574 15.999 6 O 0.64202307400352 0.56965266855042 0.56598259726426 15.999 7 O 0.85797692599648 0.43034733144958 0.06598259726426 15.999 8 O 0.25060340744153 0.75000000000000 0.67423965458004 15.999 9 O 0.24939659255847 0.25000000000000 0.17423965458004 15.999 10 O 0.75060340744153 0.75000000000000 0.82576034541996 15.999 11 O 0.74939659255847 0.25000000000000 0.32576034541996 15.999 12 O 0.14202307400352 0.93034733144958 0.93401740273574 15.999 13 Cl 0.43731529925123 0.25000000000000 0.81720796863662 35.453 14 Cl 0.06268470074877 0.75000000000000 0.31720796863662 35.453 15 Cl 0.56268470074877 0.75000000000000 0.18279203136338 35.453 16 Cl 0.93731529925123 0.25000000000000 0.68279203136338 35.453 17 Se 0.20171601338459 0.25000000000000 0.36643409088020 78.960 18 Se 0.70171601338459 0.25000000000000 0.13356590911980 78.960 19 Se 0.29828398661541 0.75000000000000 0.86643409088020 78.960 20 Se 0.79828398661541 0.75000000000000 0.63356590911980 78.960 21 Lu 0.09810678900504 0.25000000000000 0.96069687220494 174.967 22 Lu 0.90189321099496 0.75000000000000 0.03930312779506 174.967 23 Lu 0.59810678900504 0.25000000000000 0.53930312779506 174.967 24 Lu 0.40189321099496 0.75000000000000 0.46069687220494 174.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.106225360000003 0.000000000000000 0.000000000000000 b 0.000000000000000 13.525270100000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.615698860000000 Atomic positions (fractional): 1 O 0.32101153700176 0.46517366572479 0.56598259726426 15.999 > 1 2 O 0.82101153700176 0.46517366572479 0.56598259726426 15.999 > 1 3 O 0.32101153700176 0.96517366572479 0.56598259726426 15.999 > 1 4 O 0.82101153700176 0.96517366572479 0.56598259726426 15.999 > 1 5 O 0.17898846299824 0.21517366572479 0.43401740273574 15.999 > 5 6 O 0.67898846299824 0.21517366572479 0.43401740273574 15.999 > 5 7 O 0.17898846299824 0.71517366572479 0.43401740273574 15.999 > 5 8 O 0.67898846299824 0.71517366572479 0.43401740273574 15.999 > 5 9 O 0.07101153700176 0.28482633427521 0.93401740273574 15.999 > 9 10 O 0.57101153700176 0.28482633427521 0.93401740273574 15.999 > 9 11 O 0.07101153700176 0.78482633427521 0.93401740273574 15.999 > 9 12 O 0.57101153700176 0.78482633427521 0.93401740273574 15.999 > 9 13 O 0.42898846299824 0.03482633427521 0.06598259726426 15.999 > 13 14 O 0.92898846299824 0.03482633427521 0.06598259726426 15.999 > 13 15 O 0.42898846299824 0.53482633427521 0.06598259726426 15.999 > 13 16 O 0.92898846299824 0.53482633427521 0.06598259726426 15.999 > 13 17 O 0.17898846299824 0.03482633427521 0.43401740273574 15.999 > 17 18 O 0.67898846299824 0.03482633427521 0.43401740273574 15.999 > 17 19 O 0.17898846299824 0.53482633427521 0.43401740273574 15.999 > 17 20 O 0.67898846299824 0.53482633427521 0.43401740273574 15.999 > 17 21 O 0.32101153700176 0.28482633427521 0.56598259726426 15.999 > 21 22 O 0.82101153700176 0.28482633427521 0.56598259726426 15.999 > 21 23 O 0.32101153700176 0.78482633427521 0.56598259726426 15.999 > 21 24 O 0.82101153700176 0.78482633427521 0.56598259726426 15.999 > 21 25 O 0.42898846299824 0.21517366572479 0.06598259726426 15.999 > 25 26 O 0.92898846299824 0.21517366572479 0.06598259726426 15.999 > 25 27 O 0.42898846299824 0.71517366572479 0.06598259726426 15.999 > 25 28 O 0.92898846299824 0.71517366572479 0.06598259726426 15.999 > 25 29 O 0.12530170372076 0.37500000000000 0.67423965458004 15.999 > 29 30 O 0.62530170372076 0.37500000000000 0.67423965458004 15.999 > 29 31 O 0.12530170372076 0.87500000000000 0.67423965458004 15.999 > 29 32 O 0.62530170372076 0.87500000000000 0.67423965458004 15.999 > 29 33 O 0.12469829627924 0.12500000000000 0.17423965458004 15.999 > 33 34 O 0.62469829627924 0.12500000000000 0.17423965458004 15.999 > 33 35 O 0.12469829627924 0.62500000000000 0.17423965458004 15.999 > 33 36 O 0.62469829627924 0.62500000000000 0.17423965458004 15.999 > 33 37 O 0.37530170372076 0.37500000000000 0.82576034541996 15.999 > 37 38 O 0.87530170372076 0.37500000000000 0.82576034541996 15.999 > 37 39 O 0.37530170372076 0.87500000000000 0.82576034541996 15.999 > 37 40 O 0.87530170372076 0.87500000000000 0.82576034541996 15.999 > 37 41 O 0.37469829627924 0.12500000000000 0.32576034541996 15.999 > 41 42 O 0.87469829627924 0.12500000000000 0.32576034541996 15.999 > 41 43 O 0.37469829627924 0.62500000000000 0.32576034541996 15.999 > 41 44 O 0.87469829627924 0.62500000000000 0.32576034541996 15.999 > 41 45 O 0.07101153700176 0.46517366572479 0.93401740273574 15.999 > 45 46 O 0.57101153700176 0.46517366572479 0.93401740273574 15.999 > 45 47 O 0.07101153700176 0.96517366572479 0.93401740273574 15.999 > 45 48 O 0.57101153700176 0.96517366572479 0.93401740273574 15.999 > 45 49 Cl 0.21865764962561 0.12500000000000 0.81720796863662 35.453 > 49 50 Cl 0.71865764962561 0.12500000000000 0.81720796863662 35.453 > 49 51 Cl 0.21865764962561 0.62500000000000 0.81720796863662 35.453 > 49 52 Cl 0.71865764962561 0.62500000000000 0.81720796863662 35.453 > 49 53 Cl 0.03134235037439 0.37500000000000 0.31720796863662 35.453 > 53 54 Cl 0.53134235037439 0.37500000000000 0.31720796863662 35.453 > 53 55 Cl 0.03134235037439 0.87500000000000 0.31720796863662 35.453 > 53 56 Cl 0.53134235037439 0.87500000000000 0.31720796863662 35.453 > 53 57 Cl 0.28134235037439 0.37500000000000 0.18279203136338 35.453 > 57 58 Cl 0.78134235037439 0.37500000000000 0.18279203136338 35.453 > 57 59 Cl 0.28134235037439 0.87500000000000 0.18279203136338 35.453 > 57 60 Cl 0.78134235037439 0.87500000000000 0.18279203136338 35.453 > 57 61 Cl 0.46865764962561 0.12500000000000 0.68279203136338 35.453 > 61 62 Cl 0.96865764962561 0.12500000000000 0.68279203136338 35.453 > 61 63 Cl 0.46865764962561 0.62500000000000 0.68279203136338 35.453 > 61 64 Cl 0.96865764962561 0.62500000000000 0.68279203136338 35.453 > 61 65 Se 0.10085800669229 0.12500000000000 0.36643409088020 78.960 > 65 66 Se 0.60085800669229 0.12500000000000 0.36643409088020 78.960 > 65 67 Se 0.10085800669229 0.62500000000000 0.36643409088020 78.960 > 65 68 Se 0.60085800669229 0.62500000000000 0.36643409088020 78.960 > 65 69 Se 0.35085800669229 0.12500000000000 0.13356590911980 78.960 > 69 70 Se 0.85085800669229 0.12500000000000 0.13356590911980 78.960 > 69 71 Se 0.35085800669229 0.62500000000000 0.13356590911980 78.960 > 69 72 Se 0.85085800669229 0.62500000000000 0.13356590911980 78.960 > 69 73 Se 0.14914199330771 0.37500000000000 0.86643409088020 78.960 > 73 74 Se 0.64914199330771 0.37500000000000 0.86643409088020 78.960 > 73 75 Se 0.14914199330771 0.87500000000000 0.86643409088020 78.960 > 73 76 Se 0.64914199330771 0.87500000000000 0.86643409088020 78.960 > 73 77 Se 0.39914199330771 0.37500000000000 0.63356590911980 78.960 > 77 78 Se 0.89914199330771 0.37500000000000 0.63356590911980 78.960 > 77 79 Se 0.39914199330771 0.87500000000000 0.63356590911980 78.960 > 77 80 Se 0.89914199330771 0.87500000000000 0.63356590911980 78.960 > 77 81 Lu 0.04905339450252 0.12500000000000 0.96069687220494 174.967 > 81 82 Lu 0.54905339450252 0.12500000000000 0.96069687220494 174.967 > 81 83 Lu 0.04905339450252 0.62500000000000 0.96069687220494 174.967 > 81 84 Lu 0.54905339450252 0.62500000000000 0.96069687220494 174.967 > 81 85 Lu 0.45094660549748 0.37500000000000 0.03930312779506 174.967 > 85 86 Lu 0.95094660549748 0.37500000000000 0.03930312779506 174.967 > 85 87 Lu 0.45094660549748 0.87500000000000 0.03930312779506 174.967 > 85 88 Lu 0.95094660549748 0.87500000000000 0.03930312779506 174.967 > 85 89 Lu 0.29905339450252 0.12500000000000 0.53930312779506 174.967 > 89 90 Lu 0.79905339450252 0.12500000000000 0.53930312779506 174.967 > 89 91 Lu 0.29905339450252 0.62500000000000 0.53930312779506 174.967 > 89 92 Lu 0.79905339450252 0.62500000000000 0.53930312779506 174.967 > 89 93 Lu 0.20094660549748 0.37500000000000 0.46069687220494 174.967 > 93 94 Lu 0.70094660549748 0.37500000000000 0.46069687220494 174.967 > 93 95 Lu 0.20094660549748 0.87500000000000 0.46069687220494 174.967 > 93 96 Lu 0.70094660549748 0.87500000000000 0.46069687220494 174.967 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3542349 0.0000000 0.0000000 0.0000000 3.5462558 0.0000000 0.0000000 0.0000000 3.7715452 -------------------------- Born effective charges -------------------------- 1 O -1.7470852 0.2381305 -0.3980839 0.7592884 -2.7611808 0.2883818 -0.8293380 0.5168486 -1.2994699 2 O -1.7470852 -0.2381305 -0.3980839 -0.7592884 -2.7611808 -0.2883818 -0.8293380 -0.5168486 -1.2994699 3 O -1.7470852 -0.2381305 0.3980839 -0.7592884 -2.7611808 0.2883818 0.8293380 0.5168486 -1.2994699 4 O -1.7470852 0.2381305 0.3980839 0.7592884 -2.7611808 -0.2883818 0.8293380 -0.5168486 -1.2994699 5 O -1.7470852 0.2381305 -0.3980839 0.7592884 -2.7611808 0.2883818 -0.8293380 0.5168486 -1.2994699 6 O -1.7470852 -0.2381305 -0.3980839 -0.7592884 -2.7611808 -0.2883818 -0.8293380 -0.5168486 -1.2994699 7 O -1.7470852 -0.2381305 0.3980839 -0.7592884 -2.7611808 0.2883818 0.8293380 0.5168486 -1.2994699 8 O -1.1815730 0.0000000 0.9159162 0.0000000 -0.7979139 0.0000000 0.1198267 0.0000000 -3.6799382 9 O -1.1815730 0.0000000 -0.9159162 0.0000000 -0.7979139 0.0000000 -0.1198267 0.0000000 -3.6799382 10 O -1.1815730 0.0000000 -0.9159162 0.0000000 -0.7979139 0.0000000 -0.1198267 0.0000000 -3.6799382 11 O -1.1815730 0.0000000 0.9159162 0.0000000 -0.7979139 0.0000000 0.1198267 0.0000000 -3.6799382 12 O -1.7470852 0.2381305 0.3980839 0.7592884 -2.7611808 -0.2883818 0.8293380 -0.5168486 -1.2994699 13 Cl -1.4306874 0.0000000 0.5120699 0.0000000 -0.8327254 0.0000000 0.5428183 0.0000000 -1.6129711 14 Cl -1.4306874 0.0000000 -0.5120699 0.0000000 -0.8327254 0.0000000 -0.5428183 0.0000000 -1.6129711 15 Cl -1.4306874 0.0000000 0.5120699 0.0000000 -0.8327254 0.0000000 0.5428183 0.0000000 -1.6129711 16 Cl -1.4306874 0.0000000 -0.5120699 0.0000000 -0.8327254 0.0000000 -0.5428183 0.0000000 -1.6129711 17 Se 2.3624994 0.0000000 0.6742564 0.0000000 3.0577669 0.0000000 0.5395816 0.0000000 3.5183119 18 Se 2.3624994 0.0000000 -0.6742564 0.0000000 3.0577669 0.0000000 -0.5395816 0.0000000 3.5183119 19 Se 2.3624994 0.0000000 -0.6742564 0.0000000 3.0577669 0.0000000 -0.5395816 0.0000000 3.5183119 20 Se 2.3624994 0.0000000 0.6742564 0.0000000 3.0577669 0.0000000 0.5395816 0.0000000 3.5183119 21 Lu 3.7439313 0.0000000 0.2221680 0.0000000 4.0952340 0.0000000 0.1420341 0.0000000 4.3735371 22 Lu 3.7439313 0.0000000 0.2221680 0.0000000 4.0952340 0.0000000 0.1420341 0.0000000 4.3735371 23 Lu 3.7439313 0.0000000 -0.2221680 0.0000000 4.0952340 0.0000000 -0.1420341 0.0000000 4.3735371 24 Lu 3.7439313 0.0000000 -0.2221680 0.0000000 4.0952340 0.0000000 -0.1420341 0.0000000 4.3735371 ---------------------------------------------------------------------------- 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[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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: 0.00000005 (yxy) 0.00000005 (yxy) 0.00000005 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (zx) -0.00000001 (zx) 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 05:18:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:19:00]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.053112680000002 0.000000000000000 0.000000000000000 b 0.000000000000000 6.762635050000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.615698860000000 Atomic positions (fractional): 1 O 0.64202307400352 0.93034733144958 0.56598259726426 15.999 2 O 0.35797692599648 0.43034733144958 0.43401740273574 15.999 3 O 0.14202307400352 0.56965266855042 0.93401740273574 15.999 4 O 0.85797692599648 0.06965266855042 0.06598259726426 15.999 5 O 0.35797692599648 0.06965266855042 0.43401740273574 15.999 6 O 0.64202307400352 0.56965266855042 0.56598259726426 15.999 7 O 0.85797692599648 0.43034733144958 0.06598259726426 15.999 8 O 0.25060340744153 0.75000000000000 0.67423965458004 15.999 9 O 0.24939659255847 0.25000000000000 0.17423965458004 15.999 10 O 0.75060340744153 0.75000000000000 0.82576034541996 15.999 11 O 0.74939659255847 0.25000000000000 0.32576034541996 15.999 12 O 0.14202307400352 0.93034733144958 0.93401740273574 15.999 13 Cl 0.43731529925123 0.25000000000000 0.81720796863662 35.453 14 Cl 0.06268470074877 0.75000000000000 0.31720796863662 35.453 15 Cl 0.56268470074877 0.75000000000000 0.18279203136338 35.453 16 Cl 0.93731529925123 0.25000000000000 0.68279203136338 35.453 17 Se 0.20171601338459 0.25000000000000 0.36643409088020 78.960 18 Se 0.70171601338459 0.25000000000000 0.13356590911980 78.960 19 Se 0.29828398661541 0.75000000000000 0.86643409088020 78.960 20 Se 0.79828398661541 0.75000000000000 0.63356590911980 78.960 21 Lu 0.09810678900504 0.25000000000000 0.96069687220494 174.967 22 Lu 0.90189321099496 0.75000000000000 0.03930312779506 174.967 23 Lu 0.59810678900504 0.25000000000000 0.53930312779506 174.967 24 Lu 0.40189321099496 0.75000000000000 0.46069687220494 174.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.106225360000003 0.000000000000000 0.000000000000000 b 0.000000000000000 13.525270100000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.615698860000000 Atomic positions (fractional): 1 O 0.32101153700176 0.46517366572479 0.56598259726426 15.999 > 1 2 O 0.82101153700176 0.46517366572479 0.56598259726426 15.999 > 1 3 O 0.32101153700176 0.96517366572479 0.56598259726426 15.999 > 1 4 O 0.82101153700176 0.96517366572479 0.56598259726426 15.999 > 1 5 O 0.17898846299824 0.21517366572479 0.43401740273574 15.999 > 5 6 O 0.67898846299824 0.21517366572479 0.43401740273574 15.999 > 5 7 O 0.17898846299824 0.71517366572479 0.43401740273574 15.999 > 5 8 O 0.67898846299824 0.71517366572479 0.43401740273574 15.999 > 5 9 O 0.07101153700176 0.28482633427521 0.93401740273574 15.999 > 9 10 O 0.57101153700176 0.28482633427521 0.93401740273574 15.999 > 9 11 O 0.07101153700176 0.78482633427521 0.93401740273574 15.999 > 9 12 O 0.57101153700176 0.78482633427521 0.93401740273574 15.999 > 9 13 O 0.42898846299824 0.03482633427521 0.06598259726426 15.999 > 13 14 O 0.92898846299824 0.03482633427521 0.06598259726426 15.999 > 13 15 O 0.42898846299824 0.53482633427521 0.06598259726426 15.999 > 13 16 O 0.92898846299824 0.53482633427521 0.06598259726426 15.999 > 13 17 O 0.17898846299824 0.03482633427521 0.43401740273574 15.999 > 17 18 O 0.67898846299824 0.03482633427521 0.43401740273574 15.999 > 17 19 O 0.17898846299824 0.53482633427521 0.43401740273574 15.999 > 17 20 O 0.67898846299824 0.53482633427521 0.43401740273574 15.999 > 17 21 O 0.32101153700176 0.28482633427521 0.56598259726426 15.999 > 21 22 O 0.82101153700176 0.28482633427521 0.56598259726426 15.999 > 21 23 O 0.32101153700176 0.78482633427521 0.56598259726426 15.999 > 21 24 O 0.82101153700176 0.78482633427521 0.56598259726426 15.999 > 21 25 O 0.42898846299824 0.21517366572479 0.06598259726426 15.999 > 25 26 O 0.92898846299824 0.21517366572479 0.06598259726426 15.999 > 25 27 O 0.42898846299824 0.71517366572479 0.06598259726426 15.999 > 25 28 O 0.92898846299824 0.71517366572479 0.06598259726426 15.999 > 25 29 O 0.12530170372076 0.37500000000000 0.67423965458004 15.999 > 29 30 O 0.62530170372076 0.37500000000000 0.67423965458004 15.999 > 29 31 O 0.12530170372076 0.87500000000000 0.67423965458004 15.999 > 29 32 O 0.62530170372076 0.87500000000000 0.67423965458004 15.999 > 29 33 O 0.12469829627924 0.12500000000000 0.17423965458004 15.999 > 33 34 O 0.62469829627924 0.12500000000000 0.17423965458004 15.999 > 33 35 O 0.12469829627924 0.62500000000000 0.17423965458004 15.999 > 33 36 O 0.62469829627924 0.62500000000000 0.17423965458004 15.999 > 33 37 O 0.37530170372076 0.37500000000000 0.82576034541996 15.999 > 37 38 O 0.87530170372076 0.37500000000000 0.82576034541996 15.999 > 37 39 O 0.37530170372076 0.87500000000000 0.82576034541996 15.999 > 37 40 O 0.87530170372076 0.87500000000000 0.82576034541996 15.999 > 37 41 O 0.37469829627924 0.12500000000000 0.32576034541996 15.999 > 41 42 O 0.87469829627924 0.12500000000000 0.32576034541996 15.999 > 41 43 O 0.37469829627924 0.62500000000000 0.32576034541996 15.999 > 41 44 O 0.87469829627924 0.62500000000000 0.32576034541996 15.999 > 41 45 O 0.07101153700176 0.46517366572479 0.93401740273574 15.999 > 45 46 O 0.57101153700176 0.46517366572479 0.93401740273574 15.999 > 45 47 O 0.07101153700176 0.96517366572479 0.93401740273574 15.999 > 45 48 O 0.57101153700176 0.96517366572479 0.93401740273574 15.999 > 45 49 Cl 0.21865764962561 0.12500000000000 0.81720796863662 35.453 > 49 50 Cl 0.71865764962561 0.12500000000000 0.81720796863662 35.453 > 49 51 Cl 0.21865764962561 0.62500000000000 0.81720796863662 35.453 > 49 52 Cl 0.71865764962561 0.62500000000000 0.81720796863662 35.453 > 49 53 Cl 0.03134235037439 0.37500000000000 0.31720796863662 35.453 > 53 54 Cl 0.53134235037439 0.37500000000000 0.31720796863662 35.453 > 53 55 Cl 0.03134235037439 0.87500000000000 0.31720796863662 35.453 > 53 56 Cl 0.53134235037439 0.87500000000000 0.31720796863662 35.453 > 53 57 Cl 0.28134235037439 0.37500000000000 0.18279203136338 35.453 > 57 58 Cl 0.78134235037439 0.37500000000000 0.18279203136338 35.453 > 57 59 Cl 0.28134235037439 0.87500000000000 0.18279203136338 35.453 > 57 60 Cl 0.78134235037439 0.87500000000000 0.18279203136338 35.453 > 57 61 Cl 0.46865764962561 0.12500000000000 0.68279203136338 35.453 > 61 62 Cl 0.96865764962561 0.12500000000000 0.68279203136338 35.453 > 61 63 Cl 0.46865764962561 0.62500000000000 0.68279203136338 35.453 > 61 64 Cl 0.96865764962561 0.62500000000000 0.68279203136338 35.453 > 61 65 Se 0.10085800669229 0.12500000000000 0.36643409088020 78.960 > 65 66 Se 0.60085800669229 0.12500000000000 0.36643409088020 78.960 > 65 67 Se 0.10085800669229 0.62500000000000 0.36643409088020 78.960 > 65 68 Se 0.60085800669229 0.62500000000000 0.36643409088020 78.960 > 65 69 Se 0.35085800669229 0.12500000000000 0.13356590911980 78.960 > 69 70 Se 0.85085800669229 0.12500000000000 0.13356590911980 78.960 > 69 71 Se 0.35085800669229 0.62500000000000 0.13356590911980 78.960 > 69 72 Se 0.85085800669229 0.62500000000000 0.13356590911980 78.960 > 69 73 Se 0.14914199330771 0.37500000000000 0.86643409088020 78.960 > 73 74 Se 0.64914199330771 0.37500000000000 0.86643409088020 78.960 > 73 75 Se 0.14914199330771 0.87500000000000 0.86643409088020 78.960 > 73 76 Se 0.64914199330771 0.87500000000000 0.86643409088020 78.960 > 73 77 Se 0.39914199330771 0.37500000000000 0.63356590911980 78.960 > 77 78 Se 0.89914199330771 0.37500000000000 0.63356590911980 78.960 > 77 79 Se 0.39914199330771 0.87500000000000 0.63356590911980 78.960 > 77 80 Se 0.89914199330771 0.87500000000000 0.63356590911980 78.960 > 77 81 Lu 0.04905339450252 0.12500000000000 0.96069687220494 174.967 > 81 82 Lu 0.54905339450252 0.12500000000000 0.96069687220494 174.967 > 81 83 Lu 0.04905339450252 0.62500000000000 0.96069687220494 174.967 > 81 84 Lu 0.54905339450252 0.62500000000000 0.96069687220494 174.967 > 81 85 Lu 0.45094660549748 0.37500000000000 0.03930312779506 174.967 > 85 86 Lu 0.95094660549748 0.37500000000000 0.03930312779506 174.967 > 85 87 Lu 0.45094660549748 0.87500000000000 0.03930312779506 174.967 > 85 88 Lu 0.95094660549748 0.87500000000000 0.03930312779506 174.967 > 85 89 Lu 0.29905339450252 0.12500000000000 0.53930312779506 174.967 > 89 90 Lu 0.79905339450252 0.12500000000000 0.53930312779506 174.967 > 89 91 Lu 0.29905339450252 0.62500000000000 0.53930312779506 174.967 > 89 92 Lu 0.79905339450252 0.62500000000000 0.53930312779506 174.967 > 89 93 Lu 0.20094660549748 0.37500000000000 0.46069687220494 174.967 > 93 94 Lu 0.70094660549748 0.37500000000000 0.46069687220494 174.967 > 93 95 Lu 0.20094660549748 0.87500000000000 0.46069687220494 174.967 > 93 96 Lu 0.70094660549748 0.87500000000000 0.46069687220494 174.967 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.3542349 0.0000000 0.0000000 0.0000000 3.5462558 0.0000000 0.0000000 0.0000000 3.7715452 -------------------------- Born effective charges -------------------------- 1 O -1.7470852 0.2381305 -0.3980839 0.7592884 -2.7611808 0.2883818 -0.8293380 0.5168486 -1.2994699 2 O -1.7470852 -0.2381305 -0.3980839 -0.7592884 -2.7611808 -0.2883818 -0.8293380 -0.5168486 -1.2994699 3 O -1.7470852 -0.2381305 0.3980839 -0.7592884 -2.7611808 0.2883818 0.8293380 0.5168486 -1.2994699 4 O -1.7470852 0.2381305 0.3980839 0.7592884 -2.7611808 -0.2883818 0.8293380 -0.5168486 -1.2994699 5 O -1.7470852 0.2381305 -0.3980839 0.7592884 -2.7611808 0.2883818 -0.8293380 0.5168486 -1.2994699 6 O -1.7470852 -0.2381305 -0.3980839 -0.7592884 -2.7611808 -0.2883818 -0.8293380 -0.5168486 -1.2994699 7 O -1.7470852 -0.2381305 0.3980839 -0.7592884 -2.7611808 0.2883818 0.8293380 0.5168486 -1.2994699 8 O -1.1815730 0.0000000 0.9159162 0.0000000 -0.7979139 0.0000000 0.1198267 0.0000000 -3.6799382 9 O -1.1815730 0.0000000 -0.9159162 0.0000000 -0.7979139 0.0000000 -0.1198267 0.0000000 -3.6799382 10 O -1.1815730 0.0000000 -0.9159162 0.0000000 -0.7979139 0.0000000 -0.1198267 0.0000000 -3.6799382 11 O -1.1815730 0.0000000 0.9159162 0.0000000 -0.7979139 0.0000000 0.1198267 0.0000000 -3.6799382 12 O -1.7470852 0.2381305 0.3980839 0.7592884 -2.7611808 -0.2883818 0.8293380 -0.5168486 -1.2994699 13 Cl -1.4306874 0.0000000 0.5120699 0.0000000 -0.8327254 0.0000000 0.5428183 0.0000000 -1.6129711 14 Cl -1.4306874 0.0000000 -0.5120699 0.0000000 -0.8327254 0.0000000 -0.5428183 0.0000000 -1.6129711 15 Cl -1.4306874 0.0000000 0.5120699 0.0000000 -0.8327254 0.0000000 0.5428183 0.0000000 -1.6129711 16 Cl -1.4306874 0.0000000 -0.5120699 0.0000000 -0.8327254 0.0000000 -0.5428183 0.0000000 -1.6129711 17 Se 2.3624994 0.0000000 0.6742564 0.0000000 3.0577669 0.0000000 0.5395816 0.0000000 3.5183119 18 Se 2.3624994 0.0000000 -0.6742564 0.0000000 3.0577669 0.0000000 -0.5395816 0.0000000 3.5183119 19 Se 2.3624994 0.0000000 -0.6742564 0.0000000 3.0577669 0.0000000 -0.5395816 0.0000000 3.5183119 20 Se 2.3624994 0.0000000 0.6742564 0.0000000 3.0577669 0.0000000 0.5395816 0.0000000 3.5183119 21 Lu 3.7439313 0.0000000 0.2221680 0.0000000 4.0952340 0.0000000 0.1420341 0.0000000 4.3735371 22 Lu 3.7439313 0.0000000 0.2221680 0.0000000 4.0952340 0.0000000 0.1420341 0.0000000 4.3735371 23 Lu 3.7439313 0.0000000 -0.2221680 0.0000000 4.0952340 0.0000000 -0.1420341 0.0000000 4.3735371 24 Lu 3.7439313 0.0000000 -0.2221680 0.0000000 4.0952340 0.0000000 -0.1420341 0.0000000 4.3735371 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000005 (yxy) 0.00000005 (yxy) 0.00000005 (yyx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.56, Number of G-points: 289, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/64) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 64 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 1.120 ( 0.000 0.000 0.000) 0.000 1.860 ( 0.000 0.000 0.000) 0.000 1.934 ( 0.000 0.000 0.000) 0.000 1.974 ( 0.000 0.000 0.000) 0.000 1.978 ( 0.000 0.000 0.000) 0.000 2.070 ( 0.000 0.000 0.000) 0.000 2.183 ( 0.000 0.000 0.000) 0.000 2.484 ( 0.000 0.000 0.000) 0.000 2.607 ( 0.000 0.000 0.000) 0.000 2.631 ( 0.000 0.000 0.000) 0.000 2.789 ( 0.000 0.000 0.000) 0.000 2.845 ( 0.000 0.000 0.000) 0.000 2.854 ( 0.000 0.000 0.000) 0.000 3.201 ( 0.000 0.000 0.000) 0.000 3.212 ( 0.000 0.000 0.000) 0.000 3.270 ( 0.000 0.000 0.000) 0.000 3.304 ( 0.000 0.000 0.000) 0.000 3.378 ( 0.000 0.000 0.000) 0.000 3.669 ( 0.000 0.000 0.000) 0.000 4.207 ( 0.000 0.000 0.000) 0.000 4.246 ( 0.000 0.000 0.000) 0.000 4.280 ( 0.000 0.000 0.000) 0.000 4.311 ( 0.000 0.000 0.000) 0.000 4.345 ( 0.000 0.000 0.000) 0.000 4.400 ( 0.000 0.000 0.000) 0.000 4.796 ( 0.000 0.000 0.000) 0.000 5.547 ( 0.000 0.000 0.000) 0.000 5.563 ( 0.000 0.000 0.000) 0.000 5.694 ( 0.000 0.000 0.000) 0.000 5.830 ( 0.000 0.000 0.000) 0.000 6.079 ( 0.000 0.000 0.000) 0.000 6.209 ( 0.000 0.000 0.000) 0.000 6.365 ( 0.000 0.000 0.000) 0.000 6.481 ( 0.000 0.000 0.000) 0.000 6.864 ( 0.000 0.000 0.000) 0.000 6.882 ( 0.000 0.000 0.000) 0.000 7.167 ( 0.000 0.000 0.000) 0.000 7.216 ( 0.000 0.000 0.000) 0.000 7.251 ( 0.000 0.000 0.000) 0.000 7.497 ( 0.000 0.000 0.000) 0.000 7.607 ( 0.000 0.000 0.000) 0.000 8.273 ( 0.000 0.000 0.000) 0.000 8.775 ( 0.000 0.000 0.000) 0.000 8.880 ( 0.000 0.000 0.000) 0.000 9.434 ( 0.000 0.000 0.000) 0.000 9.844 ( 0.000 0.000 0.000) 0.000 9.957 ( 0.000 0.000 0.000) 0.000 10.516 ( 0.000 0.000 0.000) 0.000 10.631 ( 0.000 0.000 0.000) 0.000 12.258 ( 0.000 0.000 0.000) 0.000 12.514 ( 0.000 0.000 0.000) 0.000 12.873 ( 0.000 0.000 0.000) 0.000 12.946 ( 0.000 0.000 0.000) 0.000 14.880 ( 0.000 0.000 0.000) 0.000 15.392 ( 0.000 0.000 0.000) 0.000 15.419 ( 0.000 0.000 0.000) 0.000 15.707 ( 0.000 0.000 0.000) 0.000 19.404 ( 0.000 0.000 0.000) 0.000 19.426 ( 0.000 0.000 0.000) 0.000 20.936 ( 0.000 0.000 0.000) 0.000 21.024 ( 0.000 0.000 0.000) 0.000 21.660 ( 0.000 0.000 0.000) 0.000 22.624 ( 0.000 0.000 0.000) 0.000 23.325 ( 0.000 0.000 0.000) 0.000 24.780 ( 0.000 0.000 0.000) 0.000 25.181 ( 0.000 0.000 0.000) 0.000 25.592 ( 0.000 0.000 0.000) 0.000 25.725 ( 0.000 0.000 0.000) 0.000 25.773 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/64) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.233 ( 11.713 0.000 0.000) 11.713 0.535 ( 25.619 0.000 0.000) 25.619 0.572 ( 27.050 0.000 0.000) 27.050 1.107 ( -1.486 0.000 0.000) 1.486 1.892 ( 1.954 0.000 0.000) 1.954 1.944 ( -2.876 0.000 0.000) 2.876 1.950 ( 1.487 0.000 0.000) 1.487 1.977 ( 1.016 0.000 0.000) 1.016 2.025 ( -3.318 0.000 0.000) 3.318 2.202 ( 1.147 0.000 0.000) 1.147 2.427 ( -4.878 0.000 0.000) 4.878 2.636 ( 2.598 0.000 0.000) 2.598 2.779 ( -8.201 0.000 0.000) 8.201 2.818 ( 3.153 0.000 0.000) 3.153 2.868 ( 1.172 0.000 0.000) 1.172 2.878 ( 2.526 0.000 0.000) 2.526 3.198 ( -1.384 0.000 0.000) 1.384 3.359 ( 4.686 0.000 0.000) 4.686 3.360 ( 11.514 0.000 0.000) 11.514 3.421 ( 4.279 0.000 0.000) 4.279 3.428 ( 7.299 0.000 0.000) 7.299 3.621 ( -4.699 0.000 0.000) 4.699 4.216 ( -2.597 0.000 0.000) 2.597 4.248 ( -5.960 0.000 0.000) 5.960 4.280 ( 6.817 0.000 0.000) 6.817 4.282 ( -0.117 0.000 0.000) 0.117 4.368 ( 2.179 0.000 0.000) 2.179 4.406 ( -4.217 0.000 0.000) 4.217 4.796 ( 0.095 0.000 0.000) 0.095 5.558 ( 1.372 0.000 0.000) 1.372 5.571 ( 0.873 0.000 0.000) 0.873 5.631 ( -6.071 0.000 0.000) 6.071 5.815 ( -1.489 0.000 0.000) 1.489 6.173 ( -3.411 0.000 0.000) 3.411 6.398 ( 3.142 0.000 0.000) 3.142 6.483 ( 0.268 0.000 0.000) 0.268 6.675 ( -1.456 0.000 0.000) 1.456 6.860 ( -1.319 0.000 0.000) 1.319 6.927 ( -1.744 0.000 0.000) 1.744 7.147 ( -2.584 0.000 0.000) 2.584 7.226 ( 0.957 0.000 0.000) 0.957 7.226 ( -1.328 0.000 0.000) 1.328 7.644 ( 3.092 0.000 0.000) 3.092 7.883 ( -1.423 0.000 0.000) 1.423 8.306 ( 3.138 0.000 0.000) 3.138 8.819 ( 4.171 0.000 0.000) 4.171 8.851 ( -2.828 0.000 0.000) 2.828 9.415 ( -1.996 0.000 0.000) 1.996 9.841 ( -0.146 0.000 0.000) 0.146 9.946 ( -0.983 0.000 0.000) 0.983 10.524 ( 0.799 0.000 0.000) 0.799 10.628 ( -0.256 0.000 0.000) 0.256 12.309 ( 4.861 0.000 0.000) 4.861 12.864 ( -0.982 0.000 0.000) 0.982 12.950 ( 0.501 0.000 0.000) 0.501 13.247 ( -2.259 0.000 0.000) 2.259 14.893 ( 1.243 0.000 0.000) 1.243 15.334 ( -4.984 0.000 0.000) 4.984 15.767 ( 5.142 0.000 0.000) 5.142 16.478 ( -4.248 0.000 0.000) 4.248 19.407 ( 0.257 0.000 0.000) 0.257 19.427 ( 0.079 0.000 0.000) 0.079 20.939 ( 0.283 0.000 0.000) 0.283 21.018 ( -0.558 0.000 0.000) 0.558 21.698 ( 3.745 0.000 0.000) 3.745 22.565 ( -5.605 0.000 0.000) 5.605 23.846 ( 4.290 0.000 0.000) 4.290 24.709 ( -6.588 0.000 0.000) 6.588 25.270 ( 0.819 0.000 0.000) 0.819 25.625 ( 2.816 0.000 0.000) 2.816 25.694 ( -2.863 0.000 0.000) 2.863 25.780 ( 0.590 0.000 0.000) 0.590 ======================= Grid point 2 (3/64) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( 11.991 0.000 0.000) 11.991 1.018 ( 21.445 0.000 0.000) 21.445 1.048 ( -4.672 0.000 0.000) 4.672 1.070 ( 21.344 0.000 0.000) 21.344 1.866 ( -4.573 0.000 0.000) 4.573 1.872 ( -3.413 0.000 0.000) 3.413 1.969 ( -1.632 0.000 0.000) 1.632 1.982 ( 1.286 0.000 0.000) 1.286 2.072 ( 7.298 0.000 0.000) 7.298 2.216 ( 0.269 0.000 0.000) 0.269 2.319 ( -5.145 0.000 0.000) 5.145 2.566 ( -8.554 0.000 0.000) 8.554 2.773 ( 6.554 0.000 0.000) 6.554 2.895 ( 1.337 0.000 0.000) 1.337 2.897 ( 2.793 0.000 0.000) 2.793 2.946 ( 5.607 0.000 0.000) 5.607 3.151 ( -3.356 0.000 0.000) 3.356 3.471 ( 6.089 0.000 0.000) 6.089 3.487 ( -8.212 0.000 0.000) 8.212 3.539 ( 6.805 0.000 0.000) 6.805 3.569 ( 8.398 0.000 0.000) 8.398 3.626 ( 10.649 0.000 0.000) 10.649 4.089 ( -8.852 0.000 0.000) 8.852 4.150 ( -3.795 0.000 0.000) 3.795 4.264 ( -1.801 0.000 0.000) 1.801 4.295 ( -6.070 0.000 0.000) 6.070 4.428 ( 3.546 0.000 0.000) 3.546 4.448 ( 8.251 0.000 0.000) 8.251 4.814 ( 2.560 0.000 0.000) 2.560 5.458 ( -10.783 0.000 0.000) 10.783 5.600 ( 1.950 0.000 0.000) 1.950 5.616 ( 4.589 0.000 0.000) 4.589 5.772 ( -2.688 0.000 0.000) 2.688 6.074 ( -6.342 0.000 0.000) 6.342 6.486 ( 5.321 0.000 0.000) 5.321 6.493 ( 0.718 0.000 0.000) 0.718 6.630 ( -2.955 0.000 0.000) 2.955 6.848 ( -1.074 0.000 0.000) 1.074 6.858 ( -3.329 0.000 0.000) 3.329 7.063 ( -4.975 0.000 0.000) 4.975 7.222 ( 0.653 0.000 0.000) 0.653 7.248 ( 0.991 0.000 0.000) 0.991 7.711 ( 3.184 0.000 0.000) 3.184 7.848 ( -1.898 0.000 0.000) 1.898 8.395 ( 5.500 0.000 0.000) 5.500 8.770 ( -5.040 0.000 0.000) 5.040 8.934 ( 6.892 0.000 0.000) 6.892 9.349 ( -4.527 0.000 0.000) 4.527 9.843 ( 0.387 0.000 0.000) 0.387 9.920 ( -1.556 0.000 0.000) 1.556 10.546 ( 1.319 0.000 0.000) 1.319 10.619 ( -0.663 0.000 0.000) 0.663 12.440 ( 7.660 0.000 0.000) 7.660 12.826 ( -2.955 0.000 0.000) 2.955 12.971 ( 1.696 0.000 0.000) 1.696 13.184 ( -3.842 0.000 0.000) 3.842 14.932 ( 2.640 0.000 0.000) 2.640 15.218 ( -6.047 0.000 0.000) 6.047 15.892 ( 6.913 0.000 0.000) 6.913 16.360 ( -7.079 0.000 0.000) 7.079 19.414 ( 0.391 0.000 0.000) 0.391 19.428 ( 0.026 0.000 0.000) 0.026 20.948 ( 0.590 0.000 0.000) 0.590 21.003 ( -0.932 0.000 0.000) 0.932 21.810 ( 7.240 0.000 0.000) 7.240 22.409 ( -9.446 0.000 0.000) 9.446 23.966 ( 7.391 0.000 0.000) 7.391 24.538 ( -9.644 0.000 0.000) 9.644 25.303 ( 2.634 0.000 0.000) 2.634 25.603 ( -5.101 0.000 0.000) 5.101 25.698 ( 3.204 0.000 0.000) 3.204 25.790 ( 0.280 0.000 0.000) 0.280 ======================= Grid point 3 (4/64) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( 11.125 0.000 0.000) 11.125 0.913 ( -8.546 0.000 0.000) 8.546 1.369 ( 11.922 0.000 0.000) 11.922 1.400 ( 9.691 0.000 0.000) 9.691 1.771 ( -3.924 0.000 0.000) 3.924 1.783 ( -4.501 0.000 0.000) 4.501 1.965 ( 0.962 0.000 0.000) 0.962 1.989 ( -0.781 0.000 0.000) 0.781 2.219 ( 0.247 0.000 0.000) 0.247 2.232 ( 8.029 0.000 0.000) 8.029 2.241 ( -2.291 0.000 0.000) 2.291 2.394 ( -8.165 0.000 0.000) 8.165 2.916 ( 0.729 0.000 0.000) 0.729 2.922 ( 0.295 0.000 0.000) 0.295 2.924 ( 7.510 0.000 0.000) 7.510 3.059 ( -5.665 0.000 0.000) 5.665 3.105 ( 9.229 0.000 0.000) 9.229 3.301 ( -9.806 0.000 0.000) 9.806 3.595 ( 5.941 0.000 0.000) 5.941 3.672 ( 0.410 0.000 0.000) 0.410 3.677 ( 6.291 0.000 0.000) 6.291 3.762 ( -0.052 0.000 0.000) 0.052 3.971 ( 0.664 0.000 0.000) 0.664 4.061 ( -5.127 0.000 0.000) 5.127 4.200 ( -2.160 0.000 0.000) 2.160 4.214 ( -2.588 0.000 0.000) 2.588 4.501 ( 3.341 0.000 0.000) 3.341 4.541 ( 0.357 0.000 0.000) 0.357 4.951 ( 11.059 0.000 0.000) 11.059 5.209 ( -13.253 0.000 0.000) 13.253 5.649 ( 2.863 0.000 0.000) 2.863 5.711 ( -3.158 0.000 0.000) 3.158 5.747 ( 8.063 0.000 0.000) 8.063 5.921 ( -8.527 0.000 0.000) 8.527 6.517 ( 1.776 0.000 0.000) 1.776 6.566 ( -3.003 0.000 0.000) 3.003 6.605 ( 6.326 0.000 0.000) 6.326 6.736 ( -6.391 0.000 0.000) 6.391 6.888 ( 2.900 0.000 0.000) 2.900 6.965 ( -4.508 0.000 0.000) 4.508 7.242 ( 1.080 0.000 0.000) 1.080 7.257 ( -0.245 0.000 0.000) 0.245 7.767 ( 2.358 0.000 0.000) 2.358 7.809 ( -1.912 0.000 0.000) 1.912 8.520 ( 6.581 0.000 0.000) 6.581 8.653 ( -6.355 0.000 0.000) 6.355 9.085 ( 7.687 0.000 0.000) 7.687 9.234 ( -6.742 0.000 0.000) 6.742 9.859 ( 1.137 0.000 0.000) 1.137 9.887 ( -1.584 0.000 0.000) 1.584 10.575 ( 1.422 0.000 0.000) 1.422 10.601 ( -1.137 0.000 0.000) 1.137 12.600 ( 7.712 0.000 0.000) 7.712 12.738 ( -5.691 0.000 0.000) 5.691 13.022 ( 3.306 0.000 0.000) 3.306 13.100 ( -4.218 0.000 0.000) 4.218 15.001 ( 4.167 0.000 0.000) 4.167 15.099 ( -5.490 0.000 0.000) 5.490 16.041 ( 7.800 0.000 0.000) 7.800 16.204 ( -8.075 0.000 0.000) 8.075 19.422 ( 0.343 0.000 0.000) 0.343 19.427 ( -0.157 0.000 0.000) 0.157 20.963 ( 0.877 0.000 0.000) 0.877 20.983 ( -1.028 0.000 0.000) 1.028 21.986 ( 9.889 0.000 0.000) 9.889 22.199 ( -10.842 0.000 0.000) 10.842 24.137 ( 9.267 0.000 0.000) 9.267 24.335 ( -10.133 0.000 0.000) 10.133 25.379 ( 4.744 0.000 0.000) 4.744 25.488 ( -5.838 0.000 0.000) 5.838 25.755 ( 2.217 0.000 0.000) 2.217 25.786 ( -0.819 0.000 0.000) 0.819 ======================= Grid point 7 (5/64) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.304 ( 0.000 16.861 0.000) 16.861 0.433 ( 0.000 20.635 0.000) 20.635 1.162 ( 0.000 51.900 0.000) 51.900 1.500 ( 0.000 25.486 0.000) 25.486 1.787 ( 0.000 -5.274 0.000) 5.274 1.867 ( 0.000 -7.938 0.000) 7.938 1.987 ( 0.000 2.925 0.000) 2.925 2.034 ( 0.000 6.366 0.000) 6.366 2.190 ( 0.000 10.266 0.000) 10.266 2.288 ( 0.000 11.108 0.000) 11.108 2.463 ( 0.000 -11.928 0.000) 11.928 2.484 ( 0.000 -0.532 0.000) 0.532 2.620 ( 0.000 0.002 0.000) 0.002 3.005 ( 0.000 12.594 0.000) 12.594 3.083 ( 0.000 18.499 0.000) 18.499 3.168 ( 0.000 -4.179 0.000) 4.179 3.200 ( 0.000 -0.019 0.000) 0.019 3.261 ( 0.000 -0.667 0.000) 0.667 3.309 ( 0.000 0.437 0.000) 0.437 3.354 ( 0.000 -1.374 0.000) 1.374 3.438 ( 0.000 7.580 0.000) 7.580 3.709 ( 0.000 3.944 0.000) 3.944 4.066 ( 0.000 -10.581 0.000) 10.581 4.227 ( 0.000 -2.285 0.000) 2.285 4.235 ( 0.000 -6.333 0.000) 6.333 4.237 ( 0.000 -0.872 0.000) 0.872 4.461 ( 0.000 7.172 0.000) 7.172 4.486 ( 0.000 6.124 0.000) 6.124 5.219 ( 0.000 1.366 0.000) 1.366 5.250 ( 0.000 -18.172 0.000) 18.172 5.424 ( 0.000 -11.874 0.000) 11.874 5.648 ( 0.000 -15.274 0.000) 15.274 5.930 ( 0.000 12.644 0.000) 12.644 6.164 ( 0.000 6.658 0.000) 6.658 6.271 ( 0.000 5.490 0.000) 5.490 6.379 ( 0.000 0.952 0.000) 0.952 6.547 ( 0.000 4.844 0.000) 4.844 6.839 ( 0.000 -3.906 0.000) 3.906 6.849 ( 0.000 -1.480 0.000) 1.480 7.146 ( 0.000 -4.981 0.000) 4.981 7.200 ( 0.000 -1.333 0.000) 1.333 7.220 ( 0.000 0.340 0.000) 0.340 7.457 ( 0.000 -3.377 0.000) 3.377 7.571 ( 0.000 -3.274 0.000) 3.274 8.295 ( 0.000 1.932 0.000) 1.932 8.746 ( 0.000 -2.754 0.000) 2.754 8.927 ( 0.000 4.198 0.000) 4.198 9.464 ( 0.000 -2.252 0.000) 2.252 10.029 ( 0.000 6.479 0.000) 6.479 10.545 ( 0.000 2.602 0.000) 2.602 10.592 ( 0.000 1.415 0.000) 1.415 10.639 ( 0.000 0.519 0.000) 0.519 12.269 ( 0.000 1.132 0.000) 1.132 12.508 ( 0.000 -0.615 0.000) 0.615 12.877 ( 0.000 0.397 0.000) 0.397 12.944 ( 0.000 -0.212 0.000) 0.212 14.879 ( 0.000 -0.068 0.000) 0.068 15.348 ( 0.000 -6.286 0.000) 6.286 15.381 ( 0.000 -0.951 0.000) 0.951 15.648 ( 0.000 -5.158 0.000) 5.158 19.566 ( 0.000 12.783 0.000) 12.783 20.997 ( 0.000 3.172 0.000) 3.172 21.164 ( 0.000 12.656 0.000) 12.656 21.776 ( 0.000 12.734 0.000) 12.734 22.583 ( 0.000 -3.072 0.000) 3.072 22.672 ( 0.000 3.365 0.000) 3.365 23.293 ( 0.000 -3.017 0.000) 3.017 24.655 ( 0.000 -11.784 0.000) 11.784 25.185 ( 0.000 0.590 0.000) 0.590 25.592 ( 0.000 0.028 0.000) 0.028 25.706 ( 0.000 -1.665 0.000) 1.665 25.728 ( 0.000 -4.155 0.000) 4.155 ======================= Grid point 8 (6/64) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 19.968 8.021 0.000) 21.519 0.677 ( 19.137 12.246 0.000) 22.720 1.202 ( 4.079 49.599 0.000) 49.767 1.506 ( 0.340 27.071 0.000) 27.073 1.796 ( -0.569 -6.484 0.000) 6.508 1.885 ( 3.314 -6.418 0.000) 7.224 1.946 ( -3.900 1.318 0.000) 4.117 2.040 ( 2.124 7.950 0.000) 8.228 2.128 ( -4.112 9.791 0.000) 10.620 2.341 ( 3.339 11.818 0.000) 12.280 2.354 ( -4.490 -6.670 0.000) 8.040 2.576 ( 3.949 -3.364 0.000) 5.188 2.643 ( 0.124 -1.789 0.000) 1.793 3.018 ( 1.163 11.424 0.000) 11.483 3.083 ( -0.101 17.651 0.000) 17.651 3.154 ( -1.324 -3.998 0.000) 4.211 3.170 ( -4.144 9.258 0.000) 10.143 3.361 ( 4.650 0.215 0.000) 4.655 3.374 ( 7.906 -2.729 0.000) 8.364 3.392 ( 3.507 -1.654 0.000) 3.878 3.437 ( 6.676 7.910 0.000) 10.351 3.671 ( -3.479 4.675 0.000) 5.827 4.110 ( 3.337 -11.453 0.000) 11.929 4.155 ( -5.245 -6.804 0.000) 8.591 4.210 ( -1.731 -3.254 0.000) 3.686 4.213 ( -2.019 -0.524 0.000) 2.086 4.456 ( -2.479 5.513 0.000) 6.045 4.491 ( 2.711 7.356 0.000) 7.840 5.066 ( -5.674 12.449 0.000) 13.681 5.234 ( -1.554 -18.181 0.000) 18.248 5.454 ( 1.030 -11.143 0.000) 11.190 5.637 ( -1.035 -14.758 0.000) 14.794 5.902 ( -2.514 12.998 0.000) 13.239 6.183 ( -2.399 1.725 0.000) 2.955 6.409 ( 2.837 0.708 0.000) 2.924 6.529 ( 11.555 -6.011 0.000) 13.025 6.543 ( -0.396 4.322 0.000) 4.341 6.811 ( -1.013 -3.269 0.000) 3.422 6.872 ( 0.030 -3.083 0.000) 3.083 7.106 ( -3.625 -5.069 0.000) 6.232 7.203 ( 0.392 -0.554 0.000) 0.678 7.225 ( 0.575 0.005 0.000) 0.575 7.546 ( 6.288 -12.161 0.000) 13.691 7.594 ( 1.991 -4.282 0.000) 4.722 8.331 ( 3.528 2.273 0.000) 4.197 8.790 ( 4.221 -2.703 0.000) 5.013 8.904 ( -2.474 4.228 0.000) 4.899 9.428 ( -3.323 -1.590 0.000) 3.683 10.021 ( -0.735 6.692 0.000) 6.732 10.221 ( -15.639 15.542 0.000) 22.048 10.612 ( 0.341 6.560 0.000) 6.569 10.639 ( -0.011 0.716 0.000) 0.716 12.319 ( 4.819 0.981 0.000) 4.918 12.868 ( -0.999 0.379 0.000) 1.069 12.875 ( 17.019 -18.279 0.000) 24.975 12.947 ( 0.338 -0.351 0.000) 0.488 14.891 ( 1.281 -0.036 0.000) 1.282 15.326 ( -4.670 -0.594 0.000) 4.707 15.627 ( 18.769 -27.179 0.000) 33.030 15.697 ( 4.086 -6.118 0.000) 7.357 19.576 ( 0.944 13.490 0.000) 13.523 20.955 ( -38.354 34.246 0.000) 51.418 21.012 ( 1.381 4.217 0.000) 4.437 21.397 ( -33.637 47.195 0.000) 57.955 21.802 ( 2.626 11.654 0.000) 11.947 22.556 ( -5.461 -0.490 0.000) 5.483 23.688 ( 12.047 -11.455 0.000) 16.624 24.593 ( -5.812 -10.992 0.000) 12.434 25.235 ( 2.725 -1.439 0.000) 3.082 25.616 ( 2.022 -0.744 0.000) 2.154 25.677 ( -2.653 -1.489 0.000) 3.042 25.731 ( 0.457 -4.306 0.000) 4.330 ======================= Grid point 9 (7/64) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( 15.271 9.476 0.000) 17.972 1.079 ( 18.841 6.419 0.000) 19.905 1.328 ( 8.158 38.716 0.000) 39.566 1.495 ( -1.819 29.776 0.000) 29.831 1.760 ( -2.250 -5.464 0.000) 5.909 1.867 ( -3.988 0.815 0.000) 4.071 2.005 ( 7.243 -4.743 0.000) 8.657 2.057 ( -2.215 8.161 0.000) 8.457 2.082 ( 1.011 8.738 0.000) 8.796 2.286 ( -1.966 -3.333 0.000) 3.870 2.394 ( 1.596 12.947 0.000) 13.045 2.537 ( -5.509 -2.611 0.000) 6.097 2.740 ( 7.756 -0.119 0.000) 7.757 3.044 ( 0.340 9.765 0.000) 9.771 3.074 ( -0.971 14.724 0.000) 14.755 3.111 ( 0.701 11.948 0.000) 11.968 3.113 ( -2.671 -3.259 0.000) 4.214 3.439 ( -0.921 -2.550 0.000) 2.711 3.483 ( 6.470 1.325 0.000) 6.604 3.559 ( 9.345 -2.258 0.000) 9.614 3.611 ( -0.154 5.536 0.000) 5.538 3.627 ( 9.038 2.294 0.000) 9.324 4.055 ( -4.196 -5.343 0.000) 6.793 4.117 ( -4.009 -8.292 0.000) 9.210 4.154 ( -3.213 0.105 0.000) 3.215 4.166 ( -3.050 -4.975 0.000) 5.835 4.466 ( 4.904 0.392 0.000) 4.920 4.555 ( 3.278 7.164 0.000) 7.878 4.994 ( -2.251 11.291 0.000) 11.513 5.183 ( -3.717 -16.560 0.000) 16.972 5.479 ( 1.615 -11.165 0.000) 11.281 5.608 ( -1.783 -13.646 0.000) 13.762 5.854 ( -1.306 12.981 0.000) 13.046 6.106 ( -5.002 3.496 0.000) 6.102 6.486 ( 4.400 -0.045 0.000) 4.400 6.538 ( 0.321 3.268 0.000) 3.283 6.615 ( -0.488 -1.023 0.000) 1.134 6.811 ( 1.045 -3.413 0.000) 3.570 6.828 ( -4.075 -2.212 0.000) 4.637 7.018 ( -4.739 -4.355 0.000) 6.436 7.217 ( 0.912 -0.211 0.000) 0.936 7.241 ( 0.784 -0.620 0.000) 0.999 7.636 ( 1.867 -6.246 0.000) 6.519 7.639 ( 2.711 -13.688 0.000) 13.954 8.431 ( 6.038 3.056 0.000) 6.767 8.826 ( -5.052 4.465 0.000) 6.742 8.907 ( 6.994 -2.557 0.000) 7.447 9.340 ( -5.298 -1.606 0.000) 5.536 10.002 ( -1.085 7.282 0.000) 7.363 10.030 ( -4.803 13.220 0.000) 14.065 10.619 ( 0.372 5.744 0.000) 5.756 10.638 ( -0.121 1.366 0.000) 1.371 12.449 ( 7.617 0.897 0.000) 7.670 12.830 ( -2.919 0.392 0.000) 2.945 12.961 ( 1.216 -0.903 0.000) 1.514 13.046 ( 2.395 -10.702 0.000) 10.967 14.932 ( 2.747 0.101 0.000) 2.749 15.217 ( -5.785 -0.010 0.000) 5.785 15.790 ( 4.815 -8.767 0.000) 10.003 15.892 ( 6.825 -28.942 0.000) 29.736 19.606 ( 2.175 15.875 0.000) 16.023 20.165 ( -26.533 47.735 0.000) 54.613 21.050 ( 2.290 7.041 0.000) 7.404 21.210 ( -3.101 19.055 0.000) 19.305 21.884 ( 5.565 8.793 0.000) 10.406 22.407 ( -8.899 0.311 0.000) 8.905 23.879 ( 8.536 -7.935 0.000) 11.655 24.439 ( -8.880 -9.505 0.000) 13.007 25.290 ( 3.139 -0.817 0.000) 3.243 25.588 ( -4.845 -1.249 0.000) 5.003 25.676 ( 2.462 -1.985 0.000) 3.162 25.742 ( 0.422 -4.345 0.000) 4.365 ======================= Grid point 10 (8/64) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( 9.195 19.083 0.000) 21.183 1.328 ( 0.209 14.988 0.000) 14.990 1.488 ( 5.211 20.320 0.000) 20.978 1.494 ( 6.439 21.585 0.000) 22.524 1.715 ( -1.677 -0.205 0.000) 1.689 1.768 ( -5.775 0.833 0.000) 5.835 2.030 ( 0.611 5.607 0.000) 5.640 2.065 ( -2.144 5.887 0.000) 6.265 2.170 ( 7.315 -2.823 0.000) 7.841 2.266 ( -1.560 0.688 0.000) 1.705 2.406 ( -0.104 11.973 0.000) 11.974 2.430 ( -3.753 3.837 0.000) 5.368 2.902 ( 7.665 0.036 0.000) 7.665 3.030 ( -4.478 3.283 0.000) 5.552 3.040 ( 0.091 8.017 0.000) 8.017 3.057 ( -1.763 5.656 0.000) 5.924 3.191 ( 6.066 7.643 0.000) 9.757 3.333 ( -7.300 2.945 0.000) 7.872 3.618 ( 5.958 2.282 0.000) 6.380 3.675 ( 4.828 0.362 0.000) 4.842 3.683 ( 0.931 1.003 0.000) 1.368 3.739 ( 1.049 -2.014 0.000) 2.271 4.011 ( -0.357 3.394 0.000) 3.413 4.038 ( 0.381 -9.570 0.000) 9.577 4.075 ( -4.882 -0.297 0.000) 4.891 4.095 ( -3.522 -5.106 0.000) 6.203 4.587 ( 4.598 -1.215 0.000) 4.755 4.610 ( 1.658 4.751 0.000) 5.032 4.983 ( 2.014 3.784 0.000) 4.286 5.079 ( -6.132 -9.198 0.000) 11.054 5.519 ( 2.301 -11.678 0.000) 11.903 5.567 ( -2.254 -12.618 0.000) 12.818 5.878 ( 3.817 10.165 0.000) 10.858 5.988 ( -6.273 6.270 0.000) 8.869 6.537 ( 1.364 1.137 0.000) 1.776 6.576 ( -2.395 0.646 0.000) 2.481 6.605 ( 5.589 0.147 0.000) 5.591 6.724 ( -5.810 -1.108 0.000) 5.914 6.852 ( 2.894 -3.160 0.000) 4.285 6.925 ( -4.212 -3.569 0.000) 5.521 7.237 ( 0.937 -0.393 0.000) 1.016 7.249 ( -0.115 -0.714 0.000) 0.723 7.664 ( 0.834 -8.363 0.000) 8.404 7.668 ( 0.456 -10.819 0.000) 10.829 8.566 ( 7.031 3.839 0.000) 8.011 8.706 ( -6.630 4.353 0.000) 7.932 9.061 ( 7.850 -2.333 0.000) 8.189 9.214 ( -7.052 -2.025 0.000) 7.337 9.980 ( -0.772 9.987 0.000) 10.017 9.982 ( -0.732 8.262 0.000) 8.294 10.627 ( 0.399 4.118 0.000) 4.137 10.634 ( -0.292 2.535 0.000) 2.551 12.608 ( 7.616 0.756 0.000) 7.654 12.744 ( -5.587 0.543 0.000) 5.613 12.997 ( 2.225 -2.252 0.000) 3.166 13.042 ( -1.839 -5.039 0.000) 5.364 15.003 ( 4.245 0.286 0.000) 4.255 15.102 ( -5.420 0.307 0.000) 5.428 15.882 ( 4.053 -13.270 0.000) 13.875 15.939 ( -1.062 -20.257 0.000) 20.285 19.671 ( 4.577 20.933 0.000) 21.428 19.815 ( -10.566 30.863 0.000) 32.621 21.101 ( 2.625 10.769 0.000) 11.084 21.154 ( -2.645 14.568 0.000) 14.807 22.026 ( 8.336 5.238 0.000) 9.845 22.213 ( -9.775 2.212 0.000) 10.022 24.057 ( 9.184 -7.533 0.000) 11.879 24.249 ( -9.629 -8.248 0.000) 12.678 25.370 ( 4.780 -0.594 0.000) 4.817 25.478 ( -5.664 -0.816 0.000) 5.722 25.720 ( 1.712 -3.151 0.000) 3.586 25.742 ( -0.497 -3.934 0.000) 3.965 ======================= Grid point 14 (9/64) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 0.000 20.985 0.000) 20.985 0.862 ( 0.000 19.544 0.000) 19.544 1.629 ( 0.000 -6.450 0.000) 6.450 1.721 ( 0.000 -5.038 0.000) 5.038 1.838 ( 0.000 2.152 0.000) 2.152 2.005 ( 0.000 -7.927 0.000) 7.927 2.040 ( 0.000 22.098 0.000) 22.098 2.143 ( 0.000 1.117 0.000) 1.117 2.399 ( 0.000 23.322 0.000) 23.322 2.442 ( 0.000 -3.460 0.000) 3.460 2.442 ( 0.000 12.348 0.000) 12.348 2.630 ( 0.000 -0.002 0.000) 0.002 2.741 ( 0.000 25.807 0.000) 25.807 3.087 ( 0.000 1.224 0.000) 1.224 3.198 ( 0.000 -0.214 0.000) 0.214 3.199 ( 0.000 0.857 0.000) 0.857 3.308 ( 0.000 7.303 0.000) 7.303 3.318 ( 0.000 0.643 0.000) 0.643 3.339 ( 0.000 -0.166 0.000) 0.166 3.517 ( 0.000 20.102 0.000) 20.102 3.641 ( 0.000 11.485 0.000) 11.485 3.831 ( 0.000 -9.986 0.000) 9.986 3.846 ( 0.000 9.182 0.000) 9.182 4.091 ( 0.000 -5.925 0.000) 5.925 4.189 ( 0.000 -1.517 0.000) 1.517 4.205 ( 0.000 -2.320 0.000) 2.320 4.589 ( 0.000 4.004 0.000) 4.004 4.644 ( 0.000 8.639 0.000) 8.639 4.847 ( 0.000 -19.201 0.000) 19.201 5.101 ( 0.000 -17.897 0.000) 17.897 5.221 ( 0.000 -1.833 0.000) 1.833 5.254 ( 0.000 -20.765 0.000) 20.765 6.178 ( 0.000 10.627 0.000) 10.627 6.314 ( 0.000 6.937 0.000) 6.937 6.404 ( 0.000 1.436 0.000) 1.436 6.412 ( 0.000 7.120 0.000) 7.120 6.634 ( 0.000 2.871 0.000) 2.871 6.730 ( 0.000 -5.903 0.000) 5.903 6.796 ( 0.000 -3.511 0.000) 3.511 6.967 ( 0.000 -9.857 0.000) 9.857 7.219 ( 0.000 2.030 0.000) 2.030 7.231 ( 0.000 0.765 0.000) 0.765 7.374 ( 0.000 -3.999 0.000) 3.999 7.481 ( 0.000 -4.915 0.000) 4.915 8.351 ( 0.000 3.336 0.000) 3.336 8.662 ( 0.000 -5.023 0.000) 5.023 9.041 ( 0.000 6.103 0.000) 6.103 9.396 ( 0.000 -4.123 0.000) 4.123 10.204 ( 0.000 9.403 0.000) 9.403 10.611 ( 0.000 3.181 0.000) 3.181 10.632 ( 0.000 2.103 0.000) 2.103 10.633 ( 0.000 -1.651 0.000) 1.651 12.306 ( 0.000 2.298 0.000) 2.298 12.483 ( 0.000 -1.776 0.000) 1.776 12.889 ( 0.000 0.726 0.000) 0.726 12.936 ( 0.000 -0.474 0.000) 0.474 14.883 ( 0.000 0.690 0.000) 0.690 15.184 ( 0.000 -8.504 0.000) 8.504 15.359 ( 0.000 -0.892 0.000) 0.892 15.519 ( 0.000 -6.304 0.000) 6.304 19.926 ( 0.000 20.021 0.000) 20.021 20.967 ( 0.000 -6.589 0.000) 6.589 21.516 ( 0.000 19.410 0.000) 19.410 22.243 ( 0.000 30.273 0.000) 30.273 22.479 ( 0.000 -7.158 0.000) 7.158 22.770 ( 0.000 5.856 0.000) 5.856 23.201 ( 0.000 -5.538 0.000) 5.538 24.286 ( 0.000 -22.998 0.000) 22.998 25.215 ( 0.000 2.460 0.000) 2.460 25.593 ( 0.000 0.128 0.000) 0.128 25.605 ( 0.000 -7.205 0.000) 7.205 25.663 ( 0.000 -2.192 0.000) 2.192 ======================= Grid point 15 (10/64) ======================= q-point: ( 0.14 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( 12.753 16.579 0.000) 20.916 0.987 ( 11.254 15.836 0.000) 19.427 1.667 ( 2.782 -4.867 0.000) 5.606 1.729 ( 1.455 -4.811 0.000) 5.026 1.868 ( 2.821 2.323 0.000) 3.654 1.952 ( -4.073 -3.061 0.000) 5.095 2.040 ( 0.606 18.153 0.000) 18.163 2.165 ( 1.053 -2.045 0.000) 2.300 2.356 ( -0.381 17.320 0.000) 17.324 2.428 ( -1.213 14.377 0.000) 14.428 2.517 ( 2.972 5.153 0.000) 5.949 2.663 ( 3.493 1.975 0.000) 4.012 2.744 ( 0.175 23.271 0.000) 23.271 3.074 ( -0.964 1.114 0.000) 1.473 3.218 ( 2.632 1.884 0.000) 3.237 3.278 ( 5.125 4.495 0.000) 6.817 3.327 ( 1.861 2.081 0.000) 2.792 3.361 ( 2.765 -0.055 0.000) 2.765 3.383 ( 4.299 1.115 0.000) 4.441 3.502 ( -0.949 19.444 0.000) 19.467 3.665 ( 3.215 10.011 0.000) 10.515 3.821 ( -2.255 9.560 0.000) 9.822 3.860 ( 2.515 -10.351 0.000) 10.652 4.023 ( -5.115 -4.564 0.000) 6.855 4.149 ( -3.207 -2.624 0.000) 4.144 4.201 ( -0.858 -0.992 0.000) 1.312 4.609 ( 1.445 2.305 0.000) 2.721 4.612 ( -2.926 8.909 0.000) 9.377 4.841 ( -0.201 -17.751 0.000) 17.752 5.119 ( 1.680 -16.561 0.000) 16.646 5.204 ( -1.945 -1.227 0.000) 2.300 5.253 ( -0.170 -20.297 0.000) 20.298 6.157 ( -1.823 11.050 0.000) 11.200 6.283 ( -2.004 7.147 0.000) 7.423 6.427 ( 2.150 0.998 0.000) 2.370 6.515 ( 6.808 2.446 0.000) 7.234 6.619 ( -1.307 2.474 0.000) 2.797 6.723 ( -0.397 -4.967 0.000) 4.982 6.798 ( -0.331 -3.996 0.000) 4.009 6.944 ( -2.131 -9.064 0.000) 9.311 7.219 ( 0.049 1.766 0.000) 1.767 7.227 ( -0.212 0.312 0.000) 0.377 7.378 ( 0.532 -5.520 0.000) 5.545 7.486 ( 0.326 -5.594 0.000) 5.603 8.395 ( 4.212 3.654 0.000) 5.577 8.708 ( 4.392 -4.906 0.000) 6.585 9.015 ( -2.517 5.995 0.000) 6.501 9.365 ( -2.976 -4.008 0.000) 4.992 10.201 ( -0.254 9.644 0.000) 9.647 10.442 ( -8.995 8.039 0.000) 12.063 10.637 ( 0.401 -1.510 0.000) 1.562 10.710 ( 1.759 1.995 0.000) 2.659 12.353 ( 4.678 2.335 0.000) 5.228 12.627 ( 11.067 -7.272 0.000) 13.243 12.879 ( -1.005 0.737 0.000) 1.246 12.936 ( -0.071 -0.687 0.000) 0.691 14.897 ( 1.427 0.808 0.000) 1.640 15.255 ( 6.387 -12.379 0.000) 13.930 15.316 ( -3.769 -0.199 0.000) 3.774 15.543 ( 1.796 -7.591 0.000) 7.801 19.951 ( 2.567 20.740 0.000) 20.898 21.001 ( 3.355 -5.985 0.000) 6.861 21.402 ( -13.150 19.199 0.000) 23.270 22.083 ( -30.303 12.523 0.000) 32.789 22.247 ( 0.460 29.469 0.000) 29.473 22.606 ( -5.955 7.914 0.000) 9.904 23.439 ( 12.544 -11.982 0.000) 17.347 24.243 ( -4.088 -22.048 0.000) 22.424 25.238 ( 1.988 1.751 0.000) 2.649 25.599 ( 0.358 -0.720 0.000) 0.804 25.607 ( 0.359 -7.120 0.000) 7.129 25.639 ( -2.121 -1.901 0.000) 2.848 ======================= Grid point 16 (11/64) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( 13.968 11.582 0.000) 18.145 1.260 ( 14.261 10.027 0.000) 17.433 1.682 ( -1.204 0.375 0.000) 1.261 1.808 ( 5.377 -3.507 0.000) 6.420 1.882 ( -3.138 2.138 0.000) 3.797 1.950 ( 5.272 0.071 0.000) 5.272 2.047 ( -0.526 12.443 0.000) 12.454 2.146 ( -2.194 -4.840 0.000) 5.314 2.403 ( -0.968 18.506 0.000) 18.531 2.426 ( 6.346 17.135 0.000) 18.273 2.520 ( -1.971 9.285 0.000) 9.492 2.736 ( -1.319 17.975 0.000) 18.023 2.780 ( 7.495 4.876 0.000) 8.941 3.058 ( -0.472 2.642 0.000) 2.684 3.261 ( -3.014 9.016 0.000) 9.506 3.295 ( 4.142 5.823 0.000) 7.146 3.382 ( -4.793 8.988 0.000) 10.186 3.410 ( 1.446 1.120 0.000) 1.829 3.479 ( 9.522 -4.546 0.000) 10.552 3.566 ( 6.723 8.818 0.000) 11.089 3.736 ( 1.806 4.266 0.000) 4.633 3.768 ( -2.699 8.990 0.000) 9.386 3.891 ( -0.820 -5.985 0.000) 6.041 3.989 ( 4.213 -4.751 0.000) 6.350 4.071 ( -4.375 -3.498 0.000) 5.601 4.178 ( -1.173 1.332 0.000) 1.775 4.546 ( -2.884 7.589 0.000) 8.118 4.615 ( -1.295 -4.608 0.000) 4.787 4.863 ( 2.719 -10.647 0.000) 10.989 5.138 ( -4.261 -2.591 0.000) 4.987 5.161 ( 2.046 -13.719 0.000) 13.870 5.245 ( -0.619 -19.217 0.000) 19.227 6.120 ( -1.407 11.833 0.000) 11.916 6.236 ( -2.796 8.390 0.000) 8.844 6.484 ( 3.147 -0.318 0.000) 3.163 6.594 ( -0.628 1.868 0.000) 1.971 6.600 ( 0.903 -0.467 0.000) 1.017 6.729 ( 1.197 -4.070 0.000) 4.243 6.768 ( -2.694 -3.384 0.000) 4.325 6.889 ( -3.111 -7.268 0.000) 7.906 7.223 ( 0.350 0.997 0.000) 1.057 7.227 ( 0.186 -0.521 0.000) 0.553 7.404 ( 1.975 -8.272 0.000) 8.505 7.489 ( -0.135 -7.003 0.000) 7.004 8.511 ( 6.934 4.368 0.000) 8.195 8.829 ( 7.266 -4.628 0.000) 8.614 8.938 ( -5.077 5.836 0.000) 7.735 9.279 ( -5.460 -3.935 0.000) 6.730 10.196 ( -0.235 10.300 0.000) 10.303 10.294 ( -5.383 11.572 0.000) 12.762 10.649 ( 0.814 -1.027 0.000) 1.310 10.716 ( -0.668 2.072 0.000) 2.177 12.481 ( 7.454 2.230 0.000) 7.780 12.823 ( 7.164 -9.381 0.000) 11.803 12.843 ( -2.752 0.872 0.000) 2.887 12.935 ( 0.037 -1.516 0.000) 1.516 14.942 ( 3.026 1.101 0.000) 3.221 15.224 ( -5.055 0.875 0.000) 5.130 15.402 ( 7.112 -17.468 0.000) 18.860 15.573 ( 0.935 -10.572 0.000) 10.613 20.034 ( 5.735 22.899 0.000) 23.606 20.953 ( -26.663 27.749 0.000) 38.483 21.100 ( 6.283 -3.954 0.000) 7.423 21.650 ( -13.134 15.192 0.000) 20.083 22.265 ( 1.413 26.980 0.000) 27.017 22.492 ( -5.589 10.633 0.000) 12.012 23.648 ( 8.859 -13.632 0.000) 16.258 24.130 ( -6.756 -19.826 0.000) 20.945 25.290 ( 3.154 1.137 0.000) 3.353 25.560 ( -4.147 -1.162 0.000) 4.306 25.620 ( 0.735 -6.887 0.000) 6.927 25.624 ( 0.602 -2.617 0.000) 2.686 ======================= Grid point 17 (12/64) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( 9.804 8.786 0.000) 13.165 1.486 ( 4.058 7.154 0.000) 8.225 1.662 ( 2.377 3.510 0.000) 4.239 1.791 ( -6.450 3.155 0.000) 7.180 1.915 ( 4.977 1.070 0.000) 5.091 2.004 ( -3.585 6.654 0.000) 7.558 2.058 ( 4.338 -3.270 0.000) 5.433 2.110 ( -1.451 -3.905 0.000) 4.166 2.405 ( 1.588 20.684 0.000) 20.745 2.462 ( -3.345 16.715 0.000) 17.047 2.566 ( 6.703 14.132 0.000) 15.641 2.680 ( -4.317 14.172 0.000) 14.815 2.943 ( 7.815 6.195 0.000) 9.973 3.045 ( -1.736 5.666 0.000) 5.926 3.212 ( -1.033 7.696 0.000) 7.765 3.259 ( -5.743 8.241 0.000) 10.045 3.368 ( 2.952 7.405 0.000) 7.972 3.411 ( -1.241 3.747 0.000) 3.948 3.649 ( 5.804 -4.616 0.000) 7.416 3.687 ( 3.620 3.249 0.000) 4.864 3.720 ( -1.382 4.572 0.000) 4.776 3.733 ( -0.539 0.055 0.000) 0.542 3.893 ( 1.476 -1.262 0.000) 1.942 3.970 ( -5.407 -3.253 0.000) 6.310 4.100 ( 4.682 1.648 0.000) 4.964 4.156 ( -1.303 4.245 0.000) 4.441 4.522 ( 0.817 -0.537 0.000) 0.978 4.567 ( -2.952 -7.723 0.000) 8.268 4.940 ( 4.547 -4.082 0.000) 6.111 5.039 ( -5.095 -1.367 0.000) 5.275 5.200 ( 1.658 -16.404 0.000) 16.487 5.228 ( -1.123 -17.929 0.000) 17.964 6.118 ( 1.449 11.757 0.000) 11.846 6.171 ( -3.330 10.312 0.000) 10.837 6.537 ( 1.986 -1.228 0.000) 2.335 6.578 ( -2.073 -0.838 0.000) 2.236 6.616 ( 2.950 0.714 0.000) 3.035 6.693 ( -4.141 -1.583 0.000) 4.434 6.770 ( 2.460 -4.235 0.000) 4.898 6.826 ( -3.016 -5.451 0.000) 6.230 7.230 ( 0.272 0.021 0.000) 0.272 7.232 ( 0.152 -0.674 0.000) 0.691 7.446 ( 1.968 -9.086 0.000) 9.297 7.477 ( -1.032 -8.332 0.000) 8.396 8.663 ( 7.743 5.090 0.000) 9.266 8.814 ( -6.986 5.591 0.000) 8.948 8.989 ( 8.150 -4.318 0.000) 9.223 9.148 ( -7.346 -4.067 0.000) 8.397 10.196 ( 0.425 11.191 0.000) 11.199 10.220 ( -2.168 11.944 0.000) 12.139 10.669 ( 1.173 -0.121 0.000) 1.179 10.695 ( -1.277 1.090 0.000) 1.679 12.635 ( 7.270 1.870 0.000) 7.507 12.763 ( -5.209 1.306 0.000) 5.371 12.914 ( 2.254 -6.456 0.000) 6.838 12.935 ( -0.212 -3.401 0.000) 3.408 15.019 ( 4.449 1.432 0.000) 4.674 15.118 ( -5.220 1.457 0.000) 5.419 15.519 ( 4.224 -17.561 0.000) 18.062 15.572 ( -1.178 -14.337 0.000) 14.385 20.195 ( 10.608 26.316 0.000) 28.374 20.484 ( -18.544 29.673 0.000) 34.991 21.250 ( 8.365 0.096 0.000) 8.366 21.433 ( -9.573 6.699 0.000) 11.684 22.308 ( 2.960 22.654 0.000) 22.847 22.386 ( -4.659 16.706 0.000) 17.343 23.818 ( 8.127 -15.164 0.000) 17.205 23.980 ( -7.850 -17.335 0.000) 19.029 25.367 ( 4.432 0.593 0.000) 4.472 25.464 ( -5.002 -0.230 0.000) 5.007 25.632 ( 0.424 -6.082 0.000) 6.096 25.634 ( 0.239 -4.585 0.000) 4.591 ======================= Grid point 21 (13/64) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( 0.000 22.116 0.000) 22.116 1.235 ( 0.000 15.038 0.000) 15.038 1.478 ( 0.000 -8.366 0.000) 8.366 1.630 ( 0.000 -21.122 0.000) 21.122 1.676 ( 0.000 1.188 0.000) 1.188 1.766 ( 0.000 -6.099 0.000) 6.099 2.220 ( 0.000 6.109 0.000) 6.109 2.345 ( 0.000 -5.480 0.000) 5.480 2.381 ( 0.000 11.645 0.000) 11.645 2.574 ( 0.000 -5.991 0.000) 5.991 2.676 ( 0.000 9.477 0.000) 9.477 2.841 ( 0.000 -5.984 0.000) 5.984 2.977 ( 0.000 22.508 0.000) 22.508 3.187 ( 0.000 -0.455 0.000) 0.455 3.190 ( 0.000 -0.417 0.000) 0.417 3.310 ( 0.000 -9.040 0.000) 9.040 3.329 ( 0.000 0.401 0.000) 0.401 3.333 ( 0.000 0.156 0.000) 0.156 3.556 ( 0.000 28.069 0.000) 28.069 3.747 ( 0.000 2.424 0.000) 2.424 3.814 ( 0.000 -0.374 0.000) 0.374 3.851 ( 0.000 7.107 0.000) 7.107 4.085 ( 0.000 13.091 0.000) 13.091 4.121 ( 0.000 -4.717 0.000) 4.717 4.140 ( 0.000 16.052 0.000) 16.052 4.147 ( 0.000 -2.924 0.000) 2.924 4.419 ( 0.000 -17.911 0.000) 17.911 4.591 ( 0.000 -20.974 0.000) 20.974 4.673 ( 0.000 2.440 0.000) 2.440 4.842 ( 0.000 -15.431 0.000) 15.431 4.930 ( 0.000 8.800 0.000) 8.800 5.124 ( 0.000 -7.435 0.000) 7.435 6.363 ( 0.000 6.328 0.000) 6.328 6.427 ( 0.000 -0.025 0.000) 0.025 6.447 ( 0.000 5.595 0.000) 5.595 6.526 ( 0.000 0.968 0.000) 0.968 6.632 ( 0.000 -0.709 0.000) 0.709 6.679 ( 0.000 2.299 0.000) 2.299 6.706 ( 0.000 -4.748 0.000) 4.748 6.777 ( 0.000 -7.329 0.000) 7.329 7.255 ( 0.000 1.577 0.000) 1.577 7.280 ( 0.000 3.730 0.000) 3.730 7.301 ( 0.000 -2.840 0.000) 2.840 7.374 ( 0.000 -4.991 0.000) 4.991 8.436 ( 0.000 4.682 0.000) 4.682 8.546 ( 0.000 -5.623 0.000) 5.623 9.172 ( 0.000 6.139 0.000) 6.139 9.295 ( 0.000 -5.387 0.000) 5.387 10.401 ( 0.000 8.765 0.000) 8.765 10.557 ( 0.000 -5.619 0.000) 5.619 10.663 ( 0.000 1.485 0.000) 1.485 10.668 ( 0.000 0.972 0.000) 0.972 12.365 ( 0.000 3.172 0.000) 3.172 12.432 ( 0.000 -2.992 0.000) 2.992 12.906 ( 0.000 0.858 0.000) 0.858 12.923 ( 0.000 -0.738 0.000) 0.738 14.920 ( 0.000 3.034 0.000) 3.034 15.020 ( 0.000 -6.485 0.000) 6.485 15.356 ( 0.000 0.885 0.000) 0.885 15.406 ( 0.000 -3.964 0.000) 3.964 20.360 ( 0.000 20.025 0.000) 20.025 20.735 ( 0.000 -14.861 0.000) 14.861 21.930 ( 0.000 18.575 0.000) 18.575 22.268 ( 0.000 -13.043 0.000) 13.043 22.911 ( 0.000 7.242 0.000) 7.242 22.965 ( 0.000 36.068 0.000) 36.068 23.065 ( 0.000 -7.087 0.000) 7.087 23.698 ( 0.000 -32.126 0.000) 32.126 25.298 ( 0.000 5.499 0.000) 5.499 25.442 ( 0.000 -7.733 0.000) 7.733 25.600 ( 0.000 0.603 0.000) 0.603 25.622 ( 0.000 -1.530 0.000) 1.530 ======================= Grid point 22 (14/64) ======================= q-point: ( 0.14 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( 7.709 19.784 0.000) 21.233 1.303 ( 6.446 13.240 0.000) 14.726 1.529 ( 4.850 -8.372 0.000) 9.676 1.666 ( 3.662 -18.584 0.000) 18.941 1.704 ( 2.539 2.590 0.000) 3.627 1.807 ( 3.532 -5.795 0.000) 6.787 2.168 ( -4.527 4.899 0.000) 6.670 2.256 ( -5.277 -1.513 0.000) 5.490 2.476 ( 5.760 7.386 0.000) 9.366 2.620 ( 3.793 -4.173 0.000) 5.640 2.673 ( -0.283 9.273 0.000) 9.278 2.832 ( -0.824 -5.780 0.000) 5.838 3.024 ( 4.123 20.904 0.000) 21.307 3.214 ( 3.270 -1.196 0.000) 3.481 3.264 ( 6.555 -0.163 0.000) 6.557 3.336 ( 0.514 3.898 0.000) 3.932 3.359 ( 2.198 -0.173 0.000) 2.205 3.381 ( 5.777 -6.109 0.000) 8.408 3.592 ( 3.113 24.221 0.000) 24.420 3.692 ( -3.884 2.244 0.000) 4.485 3.791 ( -2.626 -4.056 0.000) 4.832 3.836 ( -1.570 8.526 0.000) 8.670 4.052 ( -3.645 9.882 0.000) 10.533 4.090 ( -2.519 -1.253 0.000) 2.814 4.140 ( 0.217 17.805 0.000) 17.806 4.142 ( -0.168 -4.644 0.000) 4.647 4.398 ( -1.792 -17.550 0.000) 17.641 4.589 ( -0.373 -19.664 0.000) 19.668 4.701 ( 2.574 1.720 0.000) 3.095 4.856 ( 1.227 -14.450 0.000) 14.502 4.928 ( -0.271 7.936 0.000) 7.941 5.120 ( -0.678 -7.340 0.000) 7.371 6.353 ( -0.876 6.971 0.000) 7.026 6.436 ( 0.769 -0.971 0.000) 1.238 6.439 ( -0.575 6.901 0.000) 6.925 6.551 ( 1.634 -1.959 0.000) 2.551 6.642 ( 0.991 -0.056 0.000) 0.993 6.661 ( -1.427 2.581 0.000) 2.949 6.707 ( -0.041 -4.299 0.000) 4.299 6.764 ( -1.110 -7.207 0.000) 7.292 7.243 ( -0.924 1.340 0.000) 1.628 7.276 ( -0.399 3.612 0.000) 3.634 7.289 ( -0.926 -3.064 0.000) 3.201 7.370 ( -0.429 -5.162 0.000) 5.179 8.484 ( 4.628 4.779 0.000) 6.653 8.595 ( 4.618 -5.530 0.000) 7.205 9.145 ( -2.703 6.043 0.000) 6.620 9.266 ( -2.849 -5.318 0.000) 6.033 10.403 ( 0.205 8.963 0.000) 8.965 10.562 ( 0.495 -5.682 0.000) 5.703 10.595 ( -3.844 6.349 0.000) 7.422 10.697 ( 0.323 -2.977 0.000) 2.994 12.417 ( 4.992 3.707 0.000) 6.218 12.507 ( 6.606 -4.744 0.000) 8.133 12.898 ( -0.878 0.959 0.000) 1.300 12.918 ( -0.541 -0.931 0.000) 1.077 14.937 ( 1.770 3.298 0.000) 3.743 15.048 ( 2.759 -7.411 0.000) 7.908 15.330 ( -2.367 1.870 0.000) 3.017 15.404 ( -0.503 -5.171 0.000) 5.195 20.397 ( 3.697 20.381 0.000) 20.713 20.776 ( 3.996 -14.818 0.000) 15.348 21.791 ( -13.313 16.702 0.000) 21.358 22.071 ( -16.697 -8.998 0.000) 18.967 22.875 ( -1.236 14.681 0.000) 14.733 22.955 ( -0.925 35.447 0.000) 35.459 23.174 ( 7.129 -13.349 0.000) 15.134 23.674 ( -2.344 -31.344 0.000) 31.432 25.311 ( 1.217 5.140 0.000) 5.283 25.448 ( 0.656 -7.496 0.000) 7.525 25.591 ( -0.935 0.071 0.000) 0.938 25.605 ( -1.572 -1.197 0.000) 1.976 ======================= Grid point 23 (15/64) ======================= q-point: ( 0.29 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( 10.216 15.893 0.000) 18.893 1.475 ( 9.779 9.772 0.000) 13.825 1.660 ( 7.561 -7.390 0.000) 10.573 1.760 ( 2.499 4.982 0.000) 5.573 1.769 ( 5.882 -13.292 0.000) 14.536 1.887 ( 3.957 -5.605 0.000) 6.861 2.058 ( -6.125 3.004 0.000) 6.822 2.140 ( -6.228 -3.141 0.000) 6.976 2.592 ( 5.144 7.557 0.000) 9.142 2.669 ( 0.014 8.653 0.000) 8.653 2.700 ( 3.593 -1.421 0.000) 3.864 2.811 ( -1.176 -4.818 0.000) 4.960 3.131 ( 6.482 18.185 0.000) 19.305 3.335 ( 7.935 -2.567 0.000) 8.340 3.341 ( 0.007 8.209 0.000) 8.209 3.399 ( 1.194 -0.459 0.000) 1.279 3.405 ( 6.145 1.871 0.000) 6.424 3.455 ( -0.191 5.328 0.000) 5.332 3.631 ( -1.240 18.832 0.000) 18.872 3.654 ( 0.377 -4.607 0.000) 4.622 3.750 ( 1.276 -8.606 0.000) 8.700 3.797 ( -1.787 7.453 0.000) 7.664 3.945 ( -6.366 5.194 0.000) 8.216 4.028 ( -3.374 0.247 0.000) 3.383 4.155 ( 1.194 17.690 0.000) 17.730 4.155 ( 1.249 -2.893 0.000) 3.151 4.373 ( 0.272 -14.393 0.000) 14.396 4.570 ( -1.647 -15.683 0.000) 15.769 4.765 ( 3.439 -0.363 0.000) 3.458 4.886 ( 1.607 -12.081 0.000) 12.188 4.912 ( -1.451 4.614 0.000) 4.837 5.084 ( -3.042 -6.918 0.000) 7.558 6.336 ( -0.503 8.199 0.000) 8.214 6.422 ( -1.293 8.357 0.000) 8.456 6.455 ( 1.051 -3.076 0.000) 3.251 6.562 ( -0.723 -4.325 0.000) 4.385 6.637 ( -0.658 2.998 0.000) 3.069 6.668 ( 1.312 -0.557 0.000) 1.426 6.698 ( -0.977 -2.806 0.000) 2.971 6.738 ( -1.333 -6.419 0.000) 6.556 7.229 ( -0.272 0.992 0.000) 1.029 7.265 ( -0.618 3.098 0.000) 3.159 7.279 ( 0.230 -3.894 0.000) 3.901 7.356 ( -0.963 -5.412 0.000) 5.498 8.611 ( 7.511 5.028 0.000) 9.038 8.721 ( 7.555 -5.346 0.000) 9.256 9.063 ( -5.290 5.853 0.000) 7.889 9.181 ( -5.442 -5.211 0.000) 7.534 10.411 ( 0.574 9.526 0.000) 9.543 10.521 ( -3.334 9.688 0.000) 10.245 10.577 ( 1.085 -5.841 0.000) 5.941 10.683 ( -1.521 -5.085 0.000) 5.308 12.548 ( 7.294 4.152 0.000) 8.393 12.659 ( 7.456 -6.386 0.000) 9.818 12.867 ( -2.261 1.392 0.000) 2.655 12.900 ( -1.280 -1.680 0.000) 2.113 14.991 ( 3.535 3.923 0.000) 5.281 15.126 ( 4.664 -9.239 0.000) 10.349 15.266 ( -3.901 3.413 0.000) 5.183 15.379 ( -2.073 -7.393 0.000) 7.678 20.512 ( 7.744 21.279 0.000) 22.645 20.897 ( 7.957 -14.519 0.000) 16.556 21.429 ( -20.638 18.074 0.000) 27.434 21.708 ( -17.688 -7.394 0.000) 19.171 22.869 ( 0.312 21.699 0.000) 21.701 22.931 ( -1.387 33.625 0.000) 33.653 23.306 ( 5.876 -18.752 0.000) 19.652 23.608 ( -4.002 -29.216 0.000) 29.489 25.347 ( 2.390 4.374 0.000) 4.984 25.469 ( 1.434 -6.873 0.000) 7.021 25.550 ( -3.056 0.328 0.000) 3.074 25.574 ( -1.442 -1.925 0.000) 2.405 ======================= Grid point 24 (16/64) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( 6.879 12.691 0.000) 14.436 1.657 ( 6.102 8.436 0.000) 10.412 1.774 ( 2.105 5.260 0.000) 5.666 1.834 ( 6.870 -4.675 0.000) 8.310 1.849 ( -0.789 -2.133 0.000) 2.274 1.941 ( -3.928 -3.844 0.000) 5.496 1.950 ( 1.853 -7.113 0.000) 7.350 2.009 ( -6.083 -4.835 0.000) 7.770 2.664 ( 1.776 7.143 0.000) 7.360 2.674 ( 0.293 7.779 0.000) 7.784 2.757 ( 2.050 -0.664 0.000) 2.155 2.787 ( -1.168 -2.662 0.000) 2.907 3.284 ( 7.957 14.980 0.000) 16.962 3.345 ( 0.647 8.386 0.000) 8.411 3.380 ( -2.580 8.158 0.000) 8.556 3.395 ( -2.014 2.952 0.000) 3.574 3.474 ( 1.138 2.907 0.000) 3.122 3.538 ( -5.871 14.890 0.000) 16.006 3.548 ( 9.630 -2.888 0.000) 10.054 3.693 ( 4.520 -0.153 0.000) 4.522 3.724 ( -6.613 -0.622 0.000) 6.642 3.812 ( -6.507 3.333 0.000) 7.311 3.854 ( 6.345 -9.304 0.000) 11.262 3.959 ( -3.860 -3.570 0.000) 5.258 4.178 ( 0.857 4.318 0.000) 4.402 4.179 ( 0.835 13.117 0.000) 13.144 4.427 ( 4.492 -9.106 0.000) 10.154 4.517 ( -3.729 -10.389 0.000) 11.038 4.829 ( 2.655 -2.714 0.000) 3.797 4.874 ( -2.029 -0.640 0.000) 2.128 4.928 ( 2.903 -8.824 0.000) 9.289 5.005 ( -4.321 -6.971 0.000) 8.202 6.343 ( 1.344 8.954 0.000) 9.054 6.384 ( -2.287 8.992 0.000) 9.278 6.482 ( 1.808 -4.272 0.000) 4.639 6.527 ( -2.368 -4.351 0.000) 4.953 6.640 ( 0.956 2.047 0.000) 2.259 6.669 ( -1.628 -0.363 0.000) 1.668 6.692 ( 1.035 -2.662 0.000) 2.856 6.713 ( -1.118 -4.752 0.000) 4.881 7.234 ( 0.682 1.311 0.000) 1.478 7.251 ( -0.812 2.199 0.000) 2.345 7.299 ( 1.521 -4.933 0.000) 5.162 7.331 ( -1.480 -5.413 0.000) 5.612 8.774 ( 8.259 5.345 0.000) 9.837 8.886 ( 8.372 -5.210 0.000) 9.861 8.934 ( -7.325 5.633 0.000) 9.240 9.049 ( -7.461 -5.169 0.000) 9.076 10.429 ( 1.258 10.268 0.000) 10.345 10.464 ( -2.261 10.654 0.000) 10.892 10.606 ( 1.716 -5.980 0.000) 6.221 10.645 ( -2.055 -5.857 0.000) 6.207 12.691 ( 6.484 3.577 0.000) 7.405 12.787 ( 4.997 -5.394 0.000) 7.353 12.802 ( -4.314 2.374 0.000) 4.924 12.862 ( -2.630 -3.293 0.000) 4.215 15.077 ( 4.747 4.470 0.000) 6.520 15.176 ( -4.842 4.382 0.000) 6.531 15.227 ( 5.001 -10.154 0.000) 11.319 15.318 ( -3.862 -9.360 0.000) 10.125 20.717 ( 12.579 22.064 0.000) 25.397 21.027 ( -18.005 21.357 0.000) 27.934 21.097 ( 11.814 -13.424 0.000) 17.883 21.373 ( -15.238 -10.828 0.000) 18.693 22.881 ( 0.856 26.785 0.000) 26.799 22.903 ( -1.277 30.709 0.000) 30.736 23.416 ( 5.162 -22.713 0.000) 23.292 23.517 ( -4.797 -26.209 0.000) 26.644 25.406 ( 3.376 3.279 0.000) 4.706 25.479 ( -3.698 1.818 0.000) 4.120 25.503 ( 1.862 -5.697 0.000) 5.994 25.541 ( -1.806 -3.908 0.000) 4.305 ======================= Grid point 49 (17/64) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.321 ( 0.000 0.000 18.440) 18.440 0.384 ( 0.000 0.000 18.591) 18.591 0.539 ( 0.000 0.000 26.490) 26.490 1.113 ( 0.000 0.000 -1.009) 1.009 1.849 ( 0.000 0.000 -11.422) 11.422 1.941 ( 0.000 0.000 7.233) 7.233 2.027 ( 0.000 0.000 4.921) 4.921 2.084 ( 0.000 0.000 2.682) 2.682 2.091 ( 0.000 0.000 5.935) 5.935 2.144 ( 0.000 0.000 -3.528) 3.528 2.450 ( 0.000 0.000 -16.929) 16.929 2.475 ( 0.000 0.000 -0.995) 0.995 2.664 ( 0.000 0.000 4.702) 4.702 2.700 ( 0.000 0.000 -2.826) 2.826 2.878 ( 0.000 0.000 3.174) 3.174 2.977 ( 0.000 0.000 6.284) 6.284 3.075 ( 0.000 0.000 -7.112) 7.112 3.232 ( 0.000 0.000 4.160) 4.160 3.401 ( 0.000 0.000 5.857) 5.857 3.418 ( 0.000 0.000 7.045) 7.045 3.462 ( 0.000 0.000 8.510) 8.510 3.749 ( 0.000 0.000 8.505) 8.505 3.985 ( 0.000 0.000 -17.252) 17.252 4.165 ( 0.000 0.000 -9.532) 9.532 4.256 ( 0.000 0.000 -5.472) 5.472 4.278 ( 0.000 0.000 -3.765) 3.765 4.427 ( 0.000 0.000 0.016) 0.016 4.440 ( 0.000 0.000 4.038) 4.038 4.812 ( 0.000 0.000 1.684) 1.684 5.431 ( 0.000 0.000 -11.152) 11.152 5.588 ( 0.000 0.000 4.434) 4.434 5.735 ( 0.000 0.000 2.232) 2.232 5.824 ( 0.000 0.000 -0.621) 0.621 6.101 ( 0.000 0.000 2.210) 2.210 6.181 ( 0.000 0.000 -3.093) 3.093 6.424 ( 0.000 0.000 -4.513) 4.513 6.867 ( 0.000 0.000 0.380) 0.380 6.900 ( 0.000 0.000 1.345) 1.345 7.195 ( 0.000 0.000 2.705) 2.705 7.233 ( 0.000 0.000 1.605) 1.605 7.277 ( 0.000 0.000 2.502) 2.502 7.532 ( 0.000 0.000 3.739) 3.739 7.577 ( 0.000 0.000 -2.961) 2.961 8.264 ( 0.000 0.000 -7.182) 7.182 8.309 ( 0.000 0.000 3.534) 3.534 8.741 ( 0.000 0.000 -3.461) 3.461 8.934 ( 0.000 0.000 5.305) 5.305 9.417 ( 0.000 0.000 -1.962) 1.962 9.844 ( 0.000 0.000 0.165) 0.165 9.947 ( 0.000 0.000 -0.949) 0.949 10.524 ( 0.000 0.000 0.859) 0.859 10.624 ( 0.000 0.000 -0.684) 0.684 12.280 ( 0.000 0.000 2.198) 2.198 12.500 ( 0.000 0.000 -1.340) 1.340 12.909 ( 0.000 0.000 0.084) 0.084 12.941 ( 0.000 0.000 -0.425) 0.425 14.905 ( 0.000 0.000 2.552) 2.552 15.306 ( 0.000 0.000 -5.389) 5.389 15.500 ( 0.000 0.000 4.796) 4.796 15.891 ( 0.000 0.000 -3.137) 3.137 19.406 ( 0.000 0.000 0.153) 0.153 19.424 ( 0.000 0.000 -0.137) 0.137 20.942 ( 0.000 0.000 0.523) 0.523 21.018 ( 0.000 0.000 -0.670) 0.670 22.663 ( 0.000 0.000 3.977) 3.977 23.260 ( 0.000 0.000 -6.307) 6.307 23.460 ( 0.000 0.000 7.771) 7.771 24.609 ( 0.000 0.000 -14.163) 14.163 25.314 ( 0.000 0.000 10.227) 10.227 25.763 ( 0.000 0.000 -1.097) 1.097 25.807 ( 0.000 0.000 8.116) 8.116 26.666 ( 0.000 0.000 -5.729) 5.729 ======================= Grid point 50 (18/64) ======================= q-point: ( 0.14 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.360 ( 17.730 0.000 5.002) 18.422 0.441 ( 5.294 0.000 15.282) 16.173 0.926 ( 23.195 0.000 18.358) 29.581 1.099 ( -1.544 0.000 -1.096) 1.893 1.817 ( -2.180 0.000 -7.216) 7.538 1.967 ( -5.403 0.000 0.500) 5.426 1.992 ( -2.725 0.000 1.385) 3.057 2.022 ( 4.794 0.000 5.401) 7.222 2.090 ( 0.203 0.000 8.526) 8.529 2.170 ( 1.600 0.000 -2.959) 3.364 2.408 ( -5.196 0.000 -1.654) 5.453 2.526 ( 1.487 0.000 -18.454) 18.514 2.687 ( 2.014 0.000 4.150) 4.613 2.761 ( 5.118 0.000 -0.541) 5.147 2.906 ( 2.327 0.000 2.814) 3.652 2.983 ( 0.637 0.000 6.059) 6.093 3.101 ( 0.795 0.000 -7.308) 7.351 3.346 ( 9.541 0.000 -0.741) 9.569 3.387 ( 0.739 0.000 3.792) 3.863 3.467 ( 3.524 0.000 4.233) 5.508 3.562 ( 8.453 0.000 11.346) 14.149 3.698 ( -4.873 0.000 8.179) 9.520 4.057 ( 6.671 0.000 -16.490) 17.789 4.063 ( -6.064 0.000 -9.430) 11.212 4.236 ( -2.978 0.000 -4.192) 5.142 4.319 ( 2.110 0.000 -3.477) 4.067 4.377 ( -4.697 0.000 1.216) 4.852 4.461 ( 1.970 0.000 3.120) 3.690 4.810 ( -0.113 0.000 1.463) 1.467 5.409 ( -2.469 0.000 -11.857) 12.111 5.610 ( 2.048 0.000 4.955) 5.361 5.706 ( -2.402 0.000 3.297) 4.080 5.809 ( -1.411 0.000 -0.563) 1.519 6.110 ( -0.653 0.000 -3.128) 3.196 6.227 ( 4.422 0.000 -2.790) 5.229 6.439 ( 1.328 0.000 -3.880) 4.101 6.838 ( -1.658 0.000 1.372) 2.152 6.903 ( -0.863 0.000 1.796) 1.992 7.146 ( -6.314 0.000 4.682) 7.861 7.230 ( -0.709 0.000 1.346) 1.521 7.248 ( -1.834 0.000 2.279) 2.925 7.315 ( -13.182 0.000 16.179) 20.869 7.606 ( 2.481 0.000 -3.686) 4.443 7.972 ( -11.183 0.000 4.067) 11.900 8.342 ( 3.228 0.000 3.625) 4.854 8.782 ( 3.861 0.000 -3.567) 5.256 8.905 ( -2.722 0.000 5.200) 5.870 9.394 ( -2.359 0.000 -2.333) 3.318 9.844 ( 0.071 0.000 0.392) 0.398 9.941 ( -0.578 0.000 -0.536) 0.789 10.531 ( 0.650 0.000 0.706) 0.960 10.622 ( -0.236 0.000 -0.665) 0.706 12.327 ( 4.914 0.000 2.036) 5.319 12.809 ( 7.054 0.000 -8.739) 11.230 12.941 ( 0.726 0.000 -1.517) 1.682 12.975 ( 7.577 0.000 -9.424) 12.092 14.913 ( 1.115 0.000 2.363) 2.613 15.344 ( -3.141 0.000 -1.178) 3.355 15.628 ( 10.831 0.000 -9.007) 14.086 16.019 ( 9.063 0.000 -15.116) 17.625 19.408 ( 0.247 0.000 0.143) 0.285 19.425 ( 0.093 0.000 -0.122) 0.154 20.944 ( 0.227 0.000 0.465) 0.518 21.012 ( -0.500 0.000 -0.609) 0.789 22.550 ( -26.935 0.000 29.949) 40.280 22.628 ( -10.664 0.000 11.620) 15.772 23.728 ( 9.341 0.000 -6.346) 11.293 24.562 ( -4.777 0.000 -12.987) 13.838 25.357 ( 3.001 0.000 8.432) 8.951 25.764 ( 0.021 0.000 -0.743) 0.743 25.772 ( -3.336 0.000 7.592) 8.293 26.104 ( -25.521 0.000 22.851) 34.256 ======================= Grid point 51 (19/64) ======================= q-point: ( 0.29 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.583 ( 8.300 0.000 9.346) 12.500 0.797 ( 22.184 0.000 -6.704) 23.175 1.042 ( -4.231 0.000 -0.782) 4.302 1.329 ( 14.639 0.000 11.482) 18.605 1.777 ( -1.264 0.000 -4.967) 5.125 1.868 ( -4.452 0.000 -0.619) 4.495 1.949 ( -0.984 0.000 0.449) 1.082 2.081 ( -1.703 0.000 6.094) 6.328 2.131 ( 5.676 0.000 3.388) 6.611 2.196 ( 1.153 0.000 -1.274) 1.718 2.310 ( -3.859 0.000 -0.829) 3.947 2.475 ( -5.128 0.000 -9.989) 11.228 2.777 ( 6.589 0.000 1.876) 6.851 2.877 ( 5.273 0.000 2.576) 5.869 2.953 ( 1.703 0.000 2.270) 2.838 3.017 ( 3.800 0.000 5.843) 6.970 3.096 ( -1.390 0.000 -5.027) 5.215 3.414 ( 2.597 0.000 -0.849) 2.733 3.550 ( 7.295 0.000 -1.332) 7.415 3.559 ( 5.962 0.000 -2.900) 6.630 3.561 ( -8.424 0.000 8.010) 11.625 3.735 ( 7.148 0.000 10.044) 12.328 3.968 ( -2.168 0.000 -5.267) 5.696 4.156 ( -5.232 0.000 -6.995) 8.736 4.227 ( 9.252 0.000 -14.495) 17.196 4.271 ( -4.174 0.000 4.197) 5.919 4.322 ( -2.055 0.000 1.010) 2.289 4.506 ( 1.817 0.000 -0.279) 1.838 4.821 ( 1.995 0.000 0.874) 2.178 5.313 ( -7.327 0.000 -11.345) 13.506 5.667 ( -0.855 0.000 3.828) 3.922 5.674 ( 4.470 0.000 5.484) 7.074 5.770 ( -2.376 0.000 -0.198) 2.385 6.057 ( -4.475 0.000 -1.480) 4.713 6.330 ( 5.247 0.000 -5.566) 7.649 6.467 ( 1.140 0.000 -2.521) 2.767 6.814 ( -1.051 0.000 4.807) 4.921 6.867 ( -1.407 0.000 2.607) 2.962 6.971 ( -7.839 0.000 10.346) 12.980 7.123 ( -6.422 0.000 6.429) 9.086 7.228 ( -0.154 0.000 0.661) 0.679 7.251 ( 0.358 0.000 0.816) 0.891 7.661 ( 2.664 0.000 -4.921) 5.596 7.834 ( -4.450 0.000 -1.964) 4.864 8.434 ( 5.628 0.000 3.841) 6.814 8.813 ( -4.511 0.000 3.719) 5.846 8.903 ( 6.097 0.000 -2.561) 6.613 9.320 ( -4.923 0.000 -3.071) 5.803 9.851 ( 0.655 0.000 0.872) 1.091 9.924 ( -1.138 0.000 0.288) 1.174 10.549 ( 1.119 0.000 0.346) 1.171 10.614 ( -0.599 0.000 -0.577) 0.832 12.460 ( 7.630 0.000 2.093) 7.912 12.823 ( -2.178 0.000 -0.486) 2.231 12.957 ( 1.256 0.000 -1.501) 1.957 13.072 ( 0.838 0.000 -9.352) 9.390 14.952 ( 2.753 0.000 2.283) 3.576 15.242 ( -5.898 0.000 1.769) 6.158 15.811 ( 7.694 0.000 -7.781) 10.942 16.122 ( 0.579 0.000 -16.749) 16.759 19.415 ( 0.370 0.000 0.111) 0.386 19.427 ( 0.053 0.000 -0.080) 0.096 20.951 ( 0.489 0.000 0.303) 0.575 20.999 ( -0.828 0.000 -0.442) 0.939 22.187 ( -7.055 0.000 28.274) 29.141 22.476 ( -8.188 0.000 6.469) 10.435 23.894 ( 8.007 0.000 -5.693) 9.825 24.426 ( -8.167 0.000 -10.434) 13.250 25.406 ( 2.028 0.000 8.426) 8.667 25.679 ( -5.621 0.000 6.791) 8.815 25.762 ( 0.098 0.000 1.452) 1.455 25.847 ( -4.131 0.000 8.589) 9.531 ======================= Grid point 52 (20/64) ======================= q-point: ( 0.43 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 8.805 0.000 4.368) 9.829 0.925 ( -7.189 0.000 0.946) 7.251 1.205 ( 17.189 0.000 -8.336) 19.104 1.442 ( -4.349 0.000 -2.664) 5.100 1.772 ( 0.558 0.000 -1.417) 1.523 1.796 ( -2.109 0.000 3.472) 4.063 1.960 ( 2.011 0.000 0.632) 2.108 2.021 ( -3.591 0.000 1.936) 4.080 2.223 ( 1.464 0.000 0.717) 1.630 2.252 ( 6.010 0.000 0.675) 6.048 2.255 ( -1.842 0.000 0.700) 1.971 2.365 ( -5.328 0.000 -2.885) 6.059 2.923 ( 7.078 0.000 0.051) 7.078 2.944 ( 1.773 0.000 3.322) 3.766 2.964 ( -0.295 0.000 3.006) 3.021 3.040 ( -4.237 0.000 -1.845) 4.621 3.162 ( 9.566 0.000 6.315) 11.462 3.368 ( -10.256 0.000 7.509) 12.711 3.482 ( 4.057 0.000 -5.176) 6.576 3.567 ( -3.299 0.000 -6.751) 7.514 3.711 ( 6.640 0.000 -3.663) 7.583 3.802 ( -1.074 0.000 2.250) 2.493 4.005 ( 4.071 0.000 4.175) 5.831 4.063 ( -2.577 0.000 0.009) 2.577 4.219 ( -1.036 0.000 3.640) 3.785 4.252 ( -3.925 0.000 1.447) 4.183 4.399 ( 7.106 0.000 -10.035) 12.296 4.501 ( -2.756 0.000 -5.191) 5.878 4.923 ( 8.211 0.000 -2.249) 8.514 5.124 ( -10.547 0.000 -7.488) 12.935 5.676 ( 1.541 0.000 2.129) 2.628 5.719 ( -2.504 0.000 0.655) 2.588 5.792 ( 6.913 0.000 4.156) 8.066 5.938 ( -6.985 0.000 1.451) 7.134 6.425 ( 3.793 0.000 -5.397) 6.597 6.473 ( -0.840 0.000 -3.083) 3.195 6.793 ( 0.007 0.000 9.293) 9.293 6.836 ( -3.908 0.000 8.287) 9.162 6.904 ( 3.055 0.000 1.915) 3.606 6.999 ( -5.708 0.000 3.461) 6.676 7.237 ( 0.818 0.000 -0.349) 0.889 7.252 ( -0.432 0.000 -0.287) 0.518 7.711 ( 2.372 0.000 -5.542) 6.029 7.763 ( -2.853 0.000 -4.790) 5.576 8.561 ( 6.712 0.000 4.088) 7.859 8.696 ( -6.457 0.000 4.293) 7.754 9.049 ( 7.613 0.000 -3.585) 8.415 9.198 ( -6.907 0.000 -3.559) 7.770 9.870 ( 1.215 0.000 1.134) 1.662 9.897 ( -1.392 0.000 0.933) 1.675 10.574 ( 1.244 0.000 -0.050) 1.245 10.597 ( -1.011 0.000 -0.374) 1.078 12.616 ( 7.420 0.000 1.707) 7.614 12.747 ( -5.248 0.000 0.873) 5.320 12.995 ( 2.443 0.000 -2.669) 3.618 13.047 ( -2.415 0.000 -4.938) 5.497 15.024 ( 4.278 0.000 2.374) 4.893 15.124 ( -5.520 0.000 2.294) 5.978 15.955 ( 6.548 0.000 -8.158) 10.461 16.072 ( -4.677 0.000 -11.410) 12.332 19.422 ( 0.311 0.000 0.054) 0.315 19.427 ( -0.123 0.000 -0.016) 0.124 20.964 ( 0.749 0.000 0.065) 0.752 20.981 ( -0.900 0.000 -0.201) 0.922 22.174 ( 4.060 0.000 16.475) 16.968 22.305 ( -8.127 0.000 9.832) 12.756 24.064 ( 8.815 0.000 -6.446) 10.920 24.247 ( -9.165 0.000 -8.132) 12.253 25.462 ( 3.825 0.000 7.379) 8.311 25.560 ( -5.708 0.000 6.553) 8.690 25.779 ( 1.327 0.000 1.501) 2.004 25.806 ( -1.304 0.000 2.288) 2.634 ======================= Grid point 56 (21/64) ======================= q-point: ( 0.00 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.410 ( 0.000 8.966 11.174) 14.326 0.647 ( 0.000 9.809 17.252) 19.846 1.216 ( 0.000 48.649 5.194) 48.925 1.509 ( 0.000 26.638 0.699) 26.647 1.745 ( 0.000 -7.727 -10.050) 12.677 1.859 ( 0.000 -4.888 6.012) 7.748 2.022 ( 0.000 0.795 1.754) 1.925 2.154 ( 0.000 6.097 11.192) 12.745 2.189 ( 0.000 9.229 -0.173) 9.230 2.250 ( 0.000 9.646 -3.460) 10.248 2.409 ( 0.000 -2.597 -13.322) 13.573 2.512 ( 0.000 -9.459 5.063) 10.729 2.520 ( 0.000 3.507 -3.128) 4.699 2.965 ( 0.000 14.060 -9.586) 17.017 2.989 ( 0.000 5.503 -2.731) 6.144 3.090 ( 0.000 4.194 -1.495) 4.453 3.167 ( 0.000 9.776 1.199) 9.849 3.309 ( 0.000 6.953 2.732) 7.470 3.396 ( 0.000 -2.526 8.048) 8.435 3.401 ( 0.000 -2.328 4.443) 5.016 3.452 ( 0.000 4.963 5.099) 7.116 3.792 ( 0.000 3.829 6.851) 7.848 3.917 ( 0.000 -5.936 -12.580) 13.910 4.117 ( 0.000 -7.797 -4.060) 8.791 4.218 ( 0.000 2.338 -7.314) 7.679 4.267 ( 0.000 -0.899 -1.922) 2.122 4.358 ( 0.000 0.288 -1.550) 1.577 4.545 ( 0.000 4.889 0.233) 4.895 5.018 ( 0.000 11.023 -6.308) 12.700 5.222 ( 0.000 -14.187 -2.682) 14.438 5.467 ( 0.000 -12.431 4.186) 13.117 5.642 ( 0.000 -15.182 -0.597) 15.194 5.878 ( 0.000 10.881 -4.274) 11.690 6.190 ( 0.000 6.586 2.319) 6.982 6.219 ( 0.000 3.695 -3.337) 4.978 6.492 ( 0.000 4.400 -4.743) 6.469 6.850 ( 0.000 -1.699 0.201) 1.711 6.864 ( 0.000 -3.434 2.031) 3.989 7.165 ( 0.000 -26.055 22.554) 34.460 7.178 ( 0.000 -4.149 2.873) 5.047 7.219 ( 0.000 -2.475 2.052) 3.215 7.280 ( 0.000 -14.093 16.630) 21.799 7.480 ( 0.000 -4.183 2.263) 4.756 7.540 ( 0.000 -3.466 -2.829) 4.474 8.335 ( 0.000 2.185 4.009) 4.565 8.744 ( 0.000 -2.312 -0.691) 2.413 8.975 ( 0.000 3.616 4.686) 5.919 9.427 ( 0.000 -1.581 -3.573) 3.908 10.025 ( 0.000 6.925 -0.358) 6.934 10.340 ( 0.000 16.544 -16.274) 23.206 10.553 ( 0.000 2.476 0.733) 2.582 10.642 ( 0.000 1.269 -0.550) 1.383 12.280 ( 0.000 0.510 1.559) 1.640 12.494 ( 0.000 -0.696 -1.434) 1.594 12.896 ( 0.000 -0.396 1.062) 1.133 12.940 ( 0.000 -0.150 -0.361) 0.391 14.899 ( 0.000 -0.434 2.171) 2.214 15.270 ( 0.000 -3.653 -5.074) 6.252 15.453 ( 0.000 -3.649 4.369) 5.692 15.703 ( 0.000 -9.761 2.350) 10.039 19.572 ( 0.000 13.398 0.657) 13.414 20.392 ( 0.000 47.751 -49.329) 68.655 21.085 ( 0.000 14.848 -2.330) 15.029 21.156 ( 0.000 12.536 -0.767) 12.559 22.646 ( 0.000 -1.371 3.208) 3.488 23.221 ( 0.000 -3.637 -6.853) 7.759 23.258 ( 0.000 -12.678 20.339) 23.966 24.512 ( 0.000 -9.388 -12.661) 15.762 25.295 ( 0.000 -1.416 9.032) 9.142 25.718 ( 0.000 -4.104 -1.044) 4.235 25.789 ( 0.000 -1.544 8.133) 8.278 26.145 ( 0.000 -24.400 25.069) 34.983 ======================= Grid point 57 (22/64) ======================= q-point: ( 0.14 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.438 ( 11.805 9.983 0.628) 15.473 0.957 ( 19.744 4.968 15.336) 25.489 1.243 ( 2.879 46.342 3.852) 46.591 1.512 ( 0.115 28.093 0.494) 28.097 1.730 ( -1.015 -6.086 -6.623) 9.052 1.909 ( 2.240 -4.922 2.590) 5.996 1.966 ( -3.087 -0.332 1.240) 3.343 2.094 ( -3.934 8.884 1.412) 9.818 2.170 ( 0.960 6.673 6.744) 9.536 2.307 ( 1.063 7.755 -2.362) 8.176 2.352 ( -2.034 -0.516 -1.533) 2.599 2.515 ( 0.448 -2.831 -10.001) 10.403 2.624 ( 6.124 -1.249 3.934) 7.385 2.974 ( 0.993 12.380 -7.396) 14.456 3.004 ( 1.548 5.287 -2.519) 6.057 3.108 ( 0.250 4.324 -1.409) 4.555 3.163 ( 0.085 11.632 1.499) 11.728 3.376 ( 0.355 -1.604 3.035) 3.451 3.394 ( 6.978 3.597 0.957) 7.909 3.433 ( 2.816 -1.182 3.405) 4.574 3.559 ( 8.209 1.615 9.713) 12.820 3.754 ( -3.304 4.680 7.297) 9.278 3.965 ( 3.573 -6.366 -11.149) 13.327 4.060 ( -3.625 -4.741 -6.987) 9.189 4.179 ( -4.448 -1.508 -5.451) 7.195 4.255 ( 0.658 -3.375 0.331) 3.454 4.377 ( -0.190 3.158 -2.587) 4.087 4.536 ( -0.042 4.540 0.267) 4.548 5.003 ( -1.082 11.191 -3.368) 11.737 5.209 ( -1.598 -13.929 -3.132) 14.366 5.474 ( 0.592 -12.236 3.240) 12.671 5.632 ( -0.936 -14.757 -0.523) 14.796 5.873 ( -0.593 11.183 -2.720) 11.524 6.153 ( -1.963 3.978 -1.530) 4.693 6.282 ( 3.903 4.431 -2.170) 6.291 6.497 ( 0.476 3.816 -4.108) 5.628 6.818 ( -1.653 -2.081 1.246) 2.935 6.872 ( -0.823 -3.267 3.140) 4.605 7.044 ( -7.502 -14.198 19.386) 25.174 7.148 ( -3.398 -6.816 4.735) 8.968 7.215 ( -0.273 -1.567 1.395) 2.116 7.251 ( -0.765 -0.725 3.936) 4.074 7.556 ( 1.709 -4.528 -3.515) 5.982 7.584 ( 4.657 -15.168 3.197) 16.185 8.371 ( 3.478 2.418 3.942) 5.786 8.776 ( 3.248 -1.831 -1.514) 4.024 8.952 ( -2.350 3.621 4.578) 6.292 9.394 ( -3.079 -1.348 -3.291) 4.704 10.019 ( -0.629 7.077 -0.244) 7.109 10.160 ( -10.094 16.511 -5.206) 20.040 10.591 ( 1.482 4.440 -1.049) 4.797 10.640 ( -0.143 1.658 -0.364) 1.704 12.333 ( 5.005 0.624 1.649) 5.306 12.731 ( 13.408 -7.220 -8.781) 17.579 12.899 ( 0.923 -2.024 0.425) 2.265 12.942 ( 0.315 -0.392 -0.478) 0.694 14.909 ( 1.225 -0.244 2.062) 2.411 15.317 ( -1.201 -2.578 -2.900) 4.062 15.507 ( 8.469 -9.937 -3.412) 13.495 15.757 ( 4.470 -12.870 0.459) 13.632 19.581 ( 0.820 14.004 0.536) 14.038 20.243 ( -13.217 48.238 -36.126) 61.698 21.062 ( -1.041 9.961 1.020) 10.067 21.169 ( 0.407 14.885 -2.795) 15.151 22.575 ( -16.484 2.453 16.025) 23.121 22.616 ( -16.389 -0.283 18.617) 24.805 23.617 ( 11.788 -9.127 -4.109) 15.464 24.468 ( -4.400 -9.054 -11.605) 15.362 25.329 ( 2.582 -2.129 8.076) 8.742 25.720 ( 0.113 -4.050 -0.765) 4.123 25.755 ( -3.195 -1.413 7.619) 8.381 25.948 ( -11.894 -9.875 21.139) 26.188 ======================= Grid point 58 (23/64) ======================= q-point: ( 0.29 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 18.952 4.507 -6.857) 20.652 1.258 ( 7.816 26.269 8.469) 28.686 1.364 ( 8.527 18.636 2.179) 20.609 1.504 ( -0.543 29.561 1.232) 29.592 1.715 ( -0.441 -3.314 -3.499) 4.839 1.837 ( -4.568 0.163 -1.370) 4.771 2.032 ( 0.095 3.639 0.696) 3.706 2.044 ( 4.375 -1.522 0.831) 4.706 2.178 ( -2.225 8.353 6.318) 10.707 2.260 ( -1.081 -1.834 -2.565) 3.333 2.384 ( 1.789 9.994 -0.891) 10.192 2.485 ( -2.715 0.559 -5.045) 5.757 2.768 ( 7.888 0.571 3.329) 8.581 2.996 ( 0.913 4.007 -3.338) 5.294 3.061 ( 3.679 9.565 -0.957) 10.293 3.102 ( -0.193 6.179 0.527) 6.204 3.156 ( -0.638 9.693 2.496) 10.029 3.410 ( 3.259 -0.390 -1.701) 3.697 3.475 ( -0.317 -3.056 2.733) 4.113 3.562 ( 7.690 0.674 -3.181) 8.349 3.653 ( -1.468 3.833 5.717) 7.038 3.748 ( 4.601 2.962 9.187) 10.694 3.971 ( 0.063 0.193 -4.673) 4.678 4.043 ( -2.242 -9.755 -5.259) 11.307 4.113 ( -0.405 -4.849 -6.095) 7.799 4.249 ( -2.323 -2.440 3.867) 5.129 4.369 ( 2.343 3.483 -6.630) 7.847 4.561 ( 1.853 3.772 -1.263) 4.388 4.979 ( -1.321 10.053 -1.072) 10.196 5.147 ( -4.536 -12.129 -4.053) 13.569 5.494 ( 1.432 -12.395 2.089) 12.651 5.606 ( -1.582 -13.856 -0.253) 13.949 5.866 ( 0.442 11.263 1.066) 11.322 6.099 ( -3.632 4.195 -0.652) 5.587 6.365 ( 4.289 2.755 -4.280) 6.656 6.506 ( 0.153 2.508 -2.768) 3.738 6.796 ( -0.769 -1.824 4.311) 4.744 6.838 ( -1.196 -2.907 4.045) 5.123 6.918 ( -5.299 -4.533 10.346) 12.477 7.058 ( -5.114 -5.281 4.056) 8.396 7.214 ( 0.290 -0.939 -0.015) 0.983 7.247 ( 0.102 -0.338 0.904) 0.970 7.590 ( 1.547 -5.891 -4.529) 7.590 7.633 ( 0.668 -13.465 -1.007) 13.519 8.469 ( 5.972 2.962 3.804) 7.676 8.843 ( -0.959 1.511 0.435) 1.842 8.909 ( 2.286 0.691 1.294) 2.716 9.308 ( -5.266 -1.430 -3.121) 6.287 10.000 ( -1.209 8.332 -0.154) 8.421 10.028 ( -3.300 11.609 -0.163) 12.070 10.610 ( 0.663 4.484 -0.635) 4.577 10.637 ( -0.219 2.063 -0.323) 2.099 12.466 ( 7.617 0.630 1.807) 7.854 12.822 ( -1.597 -0.198 -1.147) 1.976 12.945 ( 1.252 -1.674 -2.184) 3.023 12.979 ( 3.073 -6.622 -4.916) 8.801 14.951 ( 2.839 -0.077 2.063) 3.510 15.234 ( -5.396 -0.573 1.170) 5.551 15.690 ( 7.577 -11.812 -8.090) 16.198 15.845 ( 3.235 -17.475 -4.419) 18.313 19.607 ( 1.828 16.029 0.100) 16.133 19.960 ( -12.582 39.352 -14.347) 43.735 21.063 ( 1.020 8.300 0.859) 8.407 21.162 ( -0.981 14.853 -2.653) 15.119 22.243 ( -7.726 6.282 25.550) 27.421 22.468 ( -7.556 -0.346 5.915) 9.603 23.813 ( 8.725 -7.422 -5.157) 12.562 24.341 ( -7.725 -8.201 -9.387) 14.665 25.380 ( 2.602 -1.960 7.703) 8.363 25.664 ( -5.453 -1.342 6.651) 8.705 25.725 ( 0.380 -3.413 0.834) 3.533 25.802 ( -3.191 -3.727 8.599) 9.900 ======================= Grid point 59 (24/64) ======================= q-point: ( 0.43 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( 14.199 6.610 -5.779) 16.694 1.328 ( -4.011 17.383 -0.543) 17.848 1.435 ( 4.329 30.766 -2.051) 31.136 1.525 ( -1.093 21.536 -0.780) 21.578 1.714 ( 0.659 -2.476 -0.202) 2.570 1.753 ( -3.297 -1.036 0.156) 3.459 2.043 ( 1.890 6.305 1.949) 6.865 2.100 ( -3.552 5.042 2.464) 6.642 2.168 ( 5.612 -3.320 -1.101) 6.613 2.248 ( -1.752 -0.987 -2.308) 3.061 2.407 ( 0.838 9.623 0.500) 9.672 2.434 ( -1.987 7.626 -0.019) 7.880 2.923 ( 6.776 0.858 1.382) 6.969 3.006 ( -0.745 0.002 -1.138) 1.360 3.076 ( -0.543 7.862 2.295) 8.208 3.094 ( -1.874 10.423 3.379) 11.116 3.222 ( 7.253 5.133 3.637) 9.601 3.381 ( -7.524 1.033 5.090) 9.143 3.495 ( 4.888 1.471 -5.626) 7.596 3.595 ( -4.142 2.579 -5.352) 7.242 3.703 ( 5.368 -0.299 -2.037) 5.749 3.782 ( -1.505 -1.716 1.658) 2.821 3.998 ( 1.186 -5.321 -1.822) 5.748 4.049 ( 2.858 2.759 4.437) 5.955 4.084 ( -0.752 -8.525 -0.768) 8.592 4.173 ( -4.574 0.588 5.492) 7.171 4.484 ( 6.833 0.928 -9.220) 11.514 4.575 ( -1.421 2.676 -4.889) 5.752 4.967 ( 1.011 3.964 -1.317) 4.297 5.038 ( -5.446 -6.231 -3.656) 9.047 5.530 ( 1.988 -12.539 1.075) 12.741 5.570 ( -1.924 -13.004 0.275) 13.149 5.909 ( 3.871 9.279 2.867) 10.455 6.007 ( -5.196 6.351 1.604) 8.361 6.447 ( 3.494 1.576 -4.585) 5.976 6.496 ( -1.289 1.530 -3.010) 3.614 6.780 ( 0.090 -1.362 8.775) 8.880 6.819 ( -3.507 -1.579 7.761) 8.661 6.867 ( 2.985 -3.236 1.837) 4.770 6.953 ( -5.008 -3.988 2.740) 6.963 7.228 ( 0.939 -0.702 -0.677) 1.353 7.244 ( -0.509 -0.632 -0.266) 0.854 7.616 ( 0.994 -7.755 -4.822) 9.186 7.631 ( -0.553 -10.126 -3.839) 10.843 8.603 ( 6.983 3.491 3.688) 8.634 8.742 ( -6.509 3.743 3.526) 8.295 9.035 ( 7.428 -1.565 -2.613) 8.029 9.183 ( -6.959 -1.584 -3.073) 7.771 9.983 ( -0.180 9.124 0.429) 9.136 9.992 ( -0.985 8.520 0.715) 8.606 10.622 ( 0.504 3.639 -0.454) 3.702 10.631 ( -0.369 2.703 -0.376) 2.754 12.622 ( 7.355 0.545 1.479) 7.522 12.751 ( -5.146 0.379 0.689) 5.205 12.972 ( 1.560 -2.067 -2.469) 3.578 12.999 ( -0.684 -4.185 -3.978) 5.814 15.024 ( 4.317 0.070 2.126) 4.813 15.123 ( -5.363 -0.004 1.951) 5.707 15.809 ( 4.355 -12.667 -6.885) 15.061 15.866 ( -1.088 -15.887 -6.542) 17.216 19.659 ( 3.565 20.193 -1.043) 20.532 19.763 ( -7.049 27.799 -4.352) 29.007 21.094 ( 1.893 10.285 -0.485) 10.469 21.133 ( -1.790 12.944 -1.627) 13.168 22.207 ( 2.757 4.234 15.511) 16.314 22.314 ( -7.068 1.613 9.295) 11.788 23.989 ( 8.835 -7.082 -6.000) 12.815 24.170 ( -8.892 -7.451 -7.425) 13.774 25.446 ( 4.151 -1.214 6.856) 8.106 25.548 ( -5.663 -1.048 6.337) 8.563 25.742 ( 1.143 -3.372 1.299) 3.790 25.766 ( -1.190 -3.528 2.692) 4.594 ======================= Grid point 63 (25/64) ======================= q-point: ( 0.00 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( 0.000 14.922 -1.294) 14.978 0.902 ( 0.000 12.657 2.972) 13.001 1.588 ( 0.000 -5.223 -8.585) 10.049 1.706 ( 0.000 -2.969 5.835) 6.547 1.872 ( 0.000 -0.082 3.221) 3.222 2.043 ( 0.000 10.777 0.272) 10.781 2.123 ( 0.000 19.508 2.519) 19.669 2.161 ( 0.000 -10.032 5.536) 11.459 2.350 ( 0.000 -3.084 -9.836) 10.308 2.440 ( 0.000 11.053 0.553) 11.067 2.479 ( 0.000 18.190 8.933) 20.265 2.535 ( 0.000 5.858 -7.253) 9.323 2.739 ( 0.000 22.883 -0.356) 22.886 3.005 ( 0.000 2.736 -5.541) 6.180 3.121 ( 0.000 2.438 -5.908) 6.391 3.225 ( 0.000 1.336 2.654) 2.972 3.343 ( 0.000 1.249 3.008) 3.257 3.355 ( 0.000 2.257 2.668) 3.495 3.398 ( 0.000 -0.016 3.222) 3.222 3.494 ( 0.000 16.602 0.278) 16.605 3.680 ( 0.000 13.869 2.714) 14.132 3.773 ( 0.000 -5.732 -5.155) 7.709 3.876 ( 0.000 1.852 -4.848) 5.190 4.017 ( 0.000 0.724 3.418) 3.494 4.206 ( 0.000 -1.954 0.014) 1.954 4.248 ( 0.000 -0.689 2.171) 2.278 4.467 ( 0.000 6.544 -8.667) 10.860 4.636 ( 0.000 4.299 -3.703) 5.674 4.908 ( 0.000 -14.497 6.277) 15.798 5.129 ( 0.000 -18.689 2.680) 18.880 5.139 ( 0.000 -0.625 -5.816) 5.849 5.257 ( 0.000 -19.108 -0.070) 19.108 6.111 ( 0.000 10.554 -5.895) 12.088 6.328 ( 0.000 6.043 -4.259) 7.393 6.330 ( 0.000 6.230 1.388) 6.383 6.536 ( 0.000 -1.610 -3.272) 3.647 6.702 ( 0.000 -7.843 11.106) 13.597 6.789 ( 0.000 -4.033 -0.391) 4.052 6.819 ( 0.000 -4.027 10.175) 10.943 7.012 ( 0.000 -8.917 3.992) 9.770 7.220 ( 0.000 1.176 0.205) 1.193 7.256 ( 0.000 0.551 2.458) 2.519 7.388 ( 0.000 -4.107 1.149) 4.265 7.449 ( 0.000 -4.888 -3.136) 5.808 8.391 ( 0.000 3.075 3.958) 5.012 8.668 ( 0.000 -4.582 0.395) 4.599 9.071 ( 0.000 5.141 3.007) 5.956 9.371 ( 0.000 -3.474 -2.453) 4.253 10.209 ( 0.000 9.718 0.590) 9.735 10.535 ( 0.000 4.644 -6.934) 8.345 10.614 ( 0.000 2.908 0.317) 2.925 10.656 ( 0.000 -0.183 0.150) 0.237 12.306 ( 0.000 1.868 0.310) 1.894 12.468 ( 0.000 -1.805 -1.551) 2.379 12.898 ( 0.000 0.438 0.712) 0.836 12.935 ( 0.000 -0.366 -0.189) 0.412 14.894 ( 0.000 0.216 1.228) 1.247 15.150 ( 0.000 -7.083 -3.059) 7.715 15.385 ( 0.000 -2.245 2.320) 3.229 15.527 ( 0.000 -7.059 0.518) 7.078 19.945 ( 0.000 20.580 2.129) 20.690 20.851 ( 0.000 2.621 -14.200) 14.440 21.502 ( 0.000 18.748 -1.502) 18.809 21.632 ( 0.000 30.453 -27.284) 40.888 22.621 ( 0.000 -0.552 2.097) 2.168 23.097 ( 0.000 -1.195 20.510) 20.545 23.108 ( 0.000 -7.030 -8.585) 11.096 24.208 ( 0.000 -19.287 -7.783) 20.798 25.277 ( 0.000 0.272 5.740) 5.746 25.598 ( 0.000 -6.961 -0.761) 7.003 25.752 ( 0.000 -1.662 8.529) 8.689 25.840 ( 0.000 -7.471 18.597) 20.041 ======================= Grid point 64 (26/64) ======================= q-point: ( 0.14 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( 7.516 16.308 -5.457) 18.768 1.092 ( 14.649 7.275 4.206) 16.888 1.613 ( 2.185 -2.684 -5.635) 6.613 1.740 ( 3.089 -3.191 3.909) 5.916 1.874 ( -0.336 -0.652 0.514) 0.896 1.985 ( -3.956 5.202 0.827) 6.587 2.114 ( -1.062 20.463 3.893) 20.857 2.162 ( 0.632 -7.849 1.891) 8.099 2.384 ( -0.084 5.483 -0.536) 5.510 2.410 ( 0.911 9.401 -6.775) 11.623 2.468 ( 0.072 13.881 2.950) 14.192 2.633 ( 6.320 10.974 -0.742) 12.686 2.751 ( 1.460 18.306 0.695) 18.377 3.003 ( -0.275 2.915 -5.707) 6.415 3.146 ( 2.999 3.248 -5.425) 6.998 3.284 ( 4.773 3.034 1.223) 5.787 3.327 ( -1.482 2.476 1.999) 3.510 3.401 ( 2.687 -0.299 2.640) 3.779 3.435 ( 4.250 6.796 0.433) 8.027 3.511 ( 0.521 11.941 3.740) 12.524 3.704 ( 3.241 8.200 2.296) 9.111 3.783 ( 0.850 -5.456 -5.125) 7.534 3.877 ( 0.511 2.619 -2.739) 3.824 3.979 ( -3.266 0.969 2.849) 4.441 4.168 ( -5.713 -0.312 1.373) 5.884 4.206 ( -0.429 -1.260 -0.802) 1.555 4.500 ( 1.498 6.180 -6.378) 9.007 4.611 ( -1.849 2.839 -3.487) 4.862 4.904 ( -0.420 -13.659 5.720) 14.814 5.126 ( 0.689 -11.287 -0.345) 11.314 5.154 ( -0.054 -6.350 -2.335) 6.766 5.253 ( -0.408 -19.487 -0.206) 19.493 6.110 ( -0.116 10.718 -4.564) 11.650 6.273 ( -2.261 6.874 -1.363) 7.363 6.382 ( 2.095 4.582 -1.252) 5.192 6.538 ( 0.064 -0.894 -3.982) 4.082 6.719 ( 1.251 -6.706 7.131) 9.869 6.762 ( -1.491 -3.831 3.834) 5.621 6.841 ( 0.811 -4.517 7.000) 8.370 6.988 ( -2.254 -8.173 3.898) 9.331 7.212 ( -0.600 0.948 -0.284) 1.157 7.249 ( -0.535 0.310 2.023) 2.116 7.389 ( 0.258 -5.675 0.957) 5.761 7.451 ( 0.158 -5.413 -3.364) 6.375 8.433 ( 4.008 3.344 3.733) 6.417 8.708 ( 3.889 -4.295 -0.095) 5.795 9.046 ( -2.517 5.016 2.966) 6.348 9.341 ( -2.911 -3.396 -2.388) 5.070 10.206 ( -0.276 9.906 0.543) 9.924 10.413 ( -7.594 8.959 -2.965) 12.113 10.632 ( 0.583 -0.602 -0.315) 0.895 10.694 ( 1.718 1.993 -1.372) 2.968 12.358 ( 4.954 1.812 0.661) 5.317 12.590 ( 9.786 -5.513 -3.315) 11.711 12.889 ( -0.910 0.300 0.737) 1.209 12.932 ( -0.202 -0.580 -0.316) 0.691 14.909 ( 1.475 0.385 1.273) 1.986 15.203 ( 4.251 -8.414 -4.197) 10.319 15.353 ( -2.260 -2.959 2.891) 4.714 15.545 ( 1.267 -8.220 -0.096) 8.317 19.968 ( 2.269 21.256 1.834) 21.455 20.845 ( -1.586 7.953 -17.632) 19.407 21.355 ( -11.909 17.984 -3.722) 21.888 21.615 ( -2.518 23.916 -15.673) 28.705 22.582 ( -3.832 0.671 4.191) 5.718 22.741 ( -15.459 11.256 14.848) 24.210 23.394 ( 11.447 -11.335 -1.965) 16.229 24.173 ( -3.447 -18.805 -7.204) 20.430 25.298 ( 1.888 -0.182 5.544) 5.860 25.602 ( 0.385 -6.846 -0.584) 6.881 25.722 ( -2.950 -1.519 7.993) 8.655 25.790 ( -3.919 -5.042 15.021) 16.322 ======================= Grid point 65 (27/64) ======================= q-point: ( 0.29 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( 14.613 12.827 -8.433) 21.194 1.373 ( 10.882 3.624 1.742) 11.601 1.660 ( 2.226 1.794 0.272) 2.871 1.796 ( -0.194 -1.118 -1.293) 1.721 1.853 ( 0.855 1.625 -1.714) 2.512 1.953 ( 0.717 -0.502 -1.490) 1.728 2.082 ( -1.983 11.524 2.800) 12.024 2.156 ( -1.443 -4.983 1.052) 5.293 2.379 ( 0.663 15.573 -0.263) 15.589 2.437 ( -0.194 12.512 -7.156) 14.415 2.501 ( 3.981 13.041 5.000) 14.523 2.707 ( -0.047 15.576 -2.309) 15.746 2.841 ( 7.788 8.040 5.227) 12.354 3.008 ( 1.167 5.216 -4.038) 6.699 3.235 ( 4.433 5.036 -3.791) 7.707 3.282 ( -1.383 7.567 1.414) 7.822 3.389 ( 2.826 3.417 -0.799) 4.505 3.436 ( 0.853 0.111 1.434) 1.672 3.465 ( -1.211 11.984 0.482) 12.055 3.567 ( 5.529 0.862 1.227) 5.729 3.733 ( -0.807 2.683 0.097) 2.804 3.822 ( -0.691 -5.561 -0.864) 5.670 3.895 ( -0.339 4.285 2.909) 5.190 3.970 ( 7.044 0.483 -0.272) 7.066 4.052 ( -5.128 -0.480 -1.147) 5.277 4.207 ( 0.684 -0.499 1.354) 1.597 4.484 ( -2.352 7.161 -5.017) 9.054 4.588 ( -1.158 -2.887 -3.055) 4.360 4.899 ( 0.338 -9.668 3.171) 10.181 5.114 ( -3.515 0.181 -1.925) 4.011 5.158 ( 1.859 -16.681 0.067) 16.784 5.242 ( -0.647 -19.097 -0.380) 19.112 6.110 ( 0.317 11.193 -1.095) 11.251 6.234 ( -1.955 7.988 -0.373) 8.232 6.423 ( 2.205 2.341 -2.494) 4.070 6.533 ( -0.589 -0.286 -3.387) 3.450 6.737 ( -0.194 -3.508 2.506) 4.315 6.745 ( 0.736 -4.672 5.595) 7.326 6.829 ( -2.029 -3.632 6.208) 7.473 6.927 ( -3.612 -6.632 3.425) 8.292 7.205 ( 0.067 0.312 -1.103) 1.148 7.239 ( -0.425 -0.237 0.849) 0.978 7.402 ( 0.952 -7.977 -0.387) 8.042 7.452 ( -0.151 -6.562 -3.619) 7.495 8.544 ( 6.665 3.951 3.240) 8.398 8.816 ( 6.288 -3.442 -1.165) 7.263 8.971 ( -4.624 4.516 3.008) 7.129 9.257 ( -5.345 -3.347 -2.230) 6.690 10.200 ( -0.256 10.446 0.464) 10.460 10.286 ( -4.669 11.629 -0.836) 12.559 10.646 ( 0.791 -0.657 -0.282) 1.067 10.705 ( -0.406 1.928 -1.134) 2.273 12.489 ( 7.520 1.724 0.962) 7.775 12.770 ( 6.269 -6.133 -4.161) 9.707 12.860 ( -1.629 -0.936 0.700) 2.005 12.927 ( -0.273 -1.401 -0.744) 1.609 14.955 ( 3.125 0.731 1.412) 3.506 15.222 ( -3.375 -0.751 -0.823) 3.554 15.378 ( 5.216 -13.527 -1.330) 14.558 15.563 ( 0.231 -10.725 -1.285) 10.804 20.040 ( 4.968 23.286 0.810) 23.823 20.701 ( -13.502 26.732 -18.301) 35.097 21.187 ( -1.490 2.796 4.244) 5.296 21.526 ( -5.980 15.092 -7.774) 17.999 22.477 ( -4.963 11.902 12.515) 17.970 22.541 ( -5.572 13.930 6.655) 16.413 23.593 ( 8.790 -13.172 -4.103) 16.358 24.071 ( -6.374 -17.442 -6.113) 19.551 25.349 ( 3.105 -0.471 5.406) 6.253 25.611 ( -0.140 -5.499 0.840) 5.565 25.643 ( -3.889 -1.976 6.059) 7.466 25.719 ( -2.749 -3.629 8.206) 9.384 ======================= Grid point 66 (28/64) ======================= q-point: ( 0.43 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( 13.526 9.440 -8.092) 18.373 1.459 ( -3.428 6.095 -4.909) 8.544 1.702 ( 1.876 2.542 1.632) 3.556 1.742 ( -2.659 1.529 -2.822) 4.168 1.914 ( 3.384 1.809 -0.295) 3.848 1.969 ( -1.110 4.158 -2.896) 5.187 2.062 ( 1.531 -3.693 0.149) 4.001 2.116 ( -2.530 -3.469 0.083) 4.294 2.398 ( 1.376 18.686 -0.344) 18.740 2.428 ( -0.999 19.698 -2.701) 19.907 2.591 ( 4.410 11.257 1.842) 12.229 2.669 ( -3.089 12.043 -1.306) 12.501 3.002 ( 6.404 9.205 5.006) 12.280 3.043 ( 1.472 8.169 -0.005) 8.300 3.235 ( -0.067 6.071 2.274) 6.483 3.307 ( -5.125 6.954 2.454) 8.980 3.357 ( 2.861 6.824 -0.108) 7.401 3.413 ( -1.875 2.409 0.058) 3.053 3.560 ( 6.240 4.093 -4.446) 8.687 3.637 ( 0.150 1.325 -3.649) 3.885 3.716 ( -0.093 -0.669 -0.062) 0.678 3.756 ( -3.772 0.534 1.564) 4.118 3.903 ( 1.408 -0.348 0.110) 1.455 3.958 ( -3.765 -2.348 -1.596) 4.715 4.151 ( 7.527 3.040 4.859) 9.461 4.227 ( 0.045 2.351 4.878) 5.415 4.459 ( 1.046 1.176 -5.870) 6.077 4.530 ( -4.400 -6.082 -4.107) 8.556 4.934 ( 3.251 -3.962 -0.331) 5.136 5.022 ( -5.008 -1.174 -1.415) 5.335 5.195 ( 1.670 -17.060 -0.306) 17.144 5.224 ( -1.179 -18.098 -0.370) 18.141 6.134 ( 2.084 11.047 1.424) 11.332 6.186 ( -2.723 9.780 1.273) 10.231 6.472 ( 2.438 0.483 -3.406) 4.216 6.513 ( -1.468 -0.104 -3.022) 3.361 6.734 ( 0.665 -2.741 6.515) 7.099 6.772 ( -2.269 -2.968 5.824) 6.919 6.785 ( 2.116 -3.843 1.944) 4.799 6.851 ( -3.723 -5.196 2.351) 6.810 7.215 ( 0.756 -0.287 -1.153) 1.408 7.230 ( -0.596 -0.540 -0.327) 0.868 7.424 ( 1.119 -8.420 -2.353) 8.814 7.443 ( -0.718 -7.677 -3.417) 8.433 8.690 ( 7.493 4.554 2.734) 9.184 8.835 ( -6.232 4.730 1.966) 8.067 8.980 ( 7.116 -3.453 -0.887) 7.959 9.129 ( -7.086 -3.445 -1.906) 8.106 10.200 ( 0.372 11.188 0.387) 11.201 10.221 ( -1.907 11.815 0.102) 11.968 10.665 ( 1.077 0.019 -0.431) 1.160 10.687 ( -1.105 1.039 -0.719) 1.678 12.642 ( 7.113 1.469 0.813) 7.309 12.764 ( -4.679 0.970 0.139) 4.780 12.888 ( 2.528 -5.536 -2.472) 6.569 12.919 ( -0.747 -3.119 -1.585) 3.577 15.033 ( 4.473 1.066 1.484) 4.832 15.131 ( -4.981 1.001 1.141) 5.208 15.484 ( 4.428 -15.374 -3.106) 16.297 15.548 ( -1.854 -13.498 -2.487) 13.850 20.177 ( 8.748 26.520 -1.580) 27.970 20.403 ( -13.651 29.843 -7.195) 33.597 21.250 ( 5.885 1.164 0.020) 5.999 21.388 ( -7.251 6.819 -3.644) 10.600 22.426 ( -0.216 16.945 9.834) 19.593 22.457 ( -2.965 15.125 6.762) 16.831 23.763 ( 8.196 -14.374 -4.755) 17.216 23.926 ( -7.775 -15.821 -5.293) 18.405 25.425 ( 4.480 -0.381 5.399) 7.026 25.527 ( -5.354 -0.635 5.733) 7.870 25.644 ( 1.378 -5.576 1.224) 5.873 25.676 ( -1.756 -4.559 3.529) 6.027 ======================= Grid point 70 (29/64) ======================= q-point: ( 0.00 0.43 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 0.000 11.523 -12.783) 17.210 1.087 ( 0.000 2.323 -12.282) 12.500 1.567 ( 0.000 4.368 -0.889) 4.457 1.676 ( 0.000 -0.104 13.343) 13.344 1.765 ( 0.000 -5.954 -1.007) 6.039 1.872 ( 0.000 -12.051 10.991) 16.310 2.166 ( 0.000 4.963 -4.472) 6.681 2.270 ( 0.000 -4.560 -6.703) 8.107 2.437 ( 0.000 9.299 5.159) 10.634 2.559 ( 0.000 -2.310 -1.043) 2.535 2.653 ( 0.000 9.229 -2.252) 9.499 2.818 ( 0.000 -6.048 -2.346) 6.487 2.978 ( 0.000 20.339 0.639) 20.350 3.153 ( 0.000 1.265 -1.944) 2.319 3.185 ( 0.000 -1.906 0.974) 2.140 3.284 ( 0.000 -7.795 -1.999) 8.047 3.362 ( 0.000 0.523 2.090) 2.155 3.368 ( 0.000 -0.075 2.870) 2.871 3.501 ( 0.000 22.306 -5.237) 22.912 3.748 ( 0.000 -2.261 -5.226) 5.694 3.772 ( 0.000 6.058 2.057) 6.398 3.899 ( 0.000 5.411 2.833) 6.108 3.968 ( 0.000 11.135 -7.874) 13.638 4.149 ( 0.000 -4.195 -0.968) 4.306 4.171 ( 0.000 12.796 5.828) 14.061 4.270 ( 0.000 5.194 8.257) 9.755 4.444 ( 0.000 -9.293 0.031) 9.293 4.593 ( 0.000 -18.836 2.733) 19.033 4.720 ( 0.000 -2.919 4.111) 5.042 4.837 ( 0.000 -14.776 -0.242) 14.778 4.880 ( 0.000 7.122 -4.199) 8.267 5.076 ( 0.000 -7.651 -4.359) 8.806 6.306 ( 0.000 7.673 -6.027) 9.757 6.426 ( 0.000 -0.825 -8.066) 8.108 6.439 ( 0.000 3.603 0.176) 3.607 6.460 ( 0.000 -1.130 2.383) 2.637 6.637 ( 0.000 -0.250 0.738) 0.779 6.690 ( 0.000 -4.687 -0.670) 4.735 6.784 ( 0.000 0.702 8.045) 8.075 6.851 ( 0.000 -5.675 5.807) 8.120 7.263 ( 0.000 2.896 -1.631) 3.323 7.275 ( 0.000 1.287 1.782) 2.198 7.317 ( 0.000 -2.521 1.449) 2.907 7.346 ( 0.000 -4.549 -2.645) 5.262 8.466 ( 0.000 4.095 2.948) 5.045 8.563 ( 0.000 -5.004 1.598) 5.253 9.182 ( 0.000 5.162 0.943) 5.248 9.285 ( 0.000 -4.561 -0.937) 4.656 10.408 ( 0.000 8.526 0.692) 8.554 10.546 ( 0.000 -3.870 -1.109) 4.026 10.658 ( 0.000 0.808 -0.865) 1.184 10.659 ( 0.000 1.088 -0.404) 1.161 12.356 ( 0.000 2.817 -0.690) 2.901 12.418 ( 0.000 -2.825 -1.357) 3.134 12.910 ( 0.000 0.687 0.353) 0.772 12.924 ( 0.000 -0.601 0.056) 0.604 14.919 ( 0.000 2.478 0.074) 2.479 15.007 ( 0.000 -5.793 -1.237) 5.924 15.365 ( 0.000 0.450 0.850) 0.962 15.410 ( 0.000 -3.888 0.279) 3.898 20.384 ( 0.000 19.690 2.491) 19.846 20.731 ( 0.000 -12.183 -0.706) 12.204 21.883 ( 0.000 15.630 -4.853) 16.366 22.053 ( 0.000 4.071 -19.182) 19.609 22.692 ( 0.000 9.445 -6.040) 11.212 22.925 ( 0.000 -10.275 -11.179) 15.184 23.250 ( 0.000 16.305 12.879) 20.778 23.723 ( 0.000 -25.198 0.806) 25.211 25.322 ( 0.000 4.091 2.296) 4.691 25.444 ( 0.000 -7.064 0.164) 7.066 25.730 ( 0.000 -0.276 9.846) 9.850 25.748 ( 0.000 -2.188 12.691) 12.878 ======================= Grid point 71 (30/64) ======================= q-point: ( 0.14 0.43 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( 7.896 12.933 -11.501) 19.024 1.196 ( 9.850 0.588 -10.298) 14.263 1.609 ( 4.068 2.029 -0.854) 4.625 1.696 ( 1.363 -2.214 10.362) 10.683 1.775 ( 1.728 -2.273 0.625) 2.923 1.909 ( 2.896 -9.758 9.068) 13.632 2.116 ( -4.355 4.196 -4.409) 7.484 2.212 ( -4.685 -3.911 -4.266) 7.446 2.498 ( 4.607 7.905 2.479) 9.480 2.589 ( 2.467 0.705 -2.136) 3.339 2.661 ( 1.086 6.965 -1.484) 7.203 2.806 ( -1.140 -5.533 -2.638) 6.234 3.022 ( 4.141 17.718 0.447) 18.201 3.165 ( 2.111 0.419 -3.086) 3.763 3.254 ( 5.904 -0.355 0.382) 5.927 3.357 ( 5.454 -2.238 -1.645) 6.121 3.385 ( 1.852 2.556 2.518) 4.038 3.388 ( 2.104 1.015 2.898) 3.723 3.533 ( 3.197 12.829 -5.195) 14.206 3.712 ( -3.220 -1.820 -4.055) 5.488 3.744 ( -1.613 7.852 2.441) 8.380 3.881 ( -2.140 7.645 2.096) 8.211 3.994 ( 1.362 6.240 -5.866) 8.672 4.126 ( -4.003 12.997 3.652) 14.081 4.143 ( -0.266 -4.880 0.400) 4.903 4.234 ( -2.477 7.666 7.802) 11.215 4.437 ( -0.915 -10.466 1.793) 10.658 4.567 ( -2.217 -18.925 -0.549) 19.062 4.723 ( 0.572 -1.110 2.023) 2.377 4.837 ( 0.248 -11.039 -1.108) 11.097 4.916 ( 2.351 2.392 -0.989) 3.497 5.085 ( 0.417 -7.083 -3.186) 7.778 6.308 ( 0.186 7.701 -5.021) 9.195 6.399 ( -0.943 2.586 -4.169) 4.996 6.453 ( -0.375 1.227 0.990) 1.621 6.480 ( 1.835 -1.918 -3.035) 4.032 6.648 ( 0.953 -0.956 0.686) 1.514 6.682 ( -0.674 -3.674 0.213) 3.741 6.783 ( -0.133 -0.165 7.522) 7.525 6.840 ( -1.079 -5.222 5.634) 7.757 7.249 ( -1.135 2.325 -0.796) 2.707 7.268 ( -0.666 1.842 0.640) 2.061 7.301 ( -1.206 -2.970 1.024) 3.366 7.342 ( -0.460 -4.666 -2.600) 5.361 8.512 ( 4.373 4.175 2.678) 6.612 8.608 ( 4.308 -4.860 1.278) 6.619 9.154 ( -2.710 5.080 0.932) 5.832 9.256 ( -2.823 -4.511 -0.913) 5.399 10.409 ( 0.158 8.746 0.631) 8.770 10.543 ( -0.616 -0.991 -1.666) 2.034 10.604 ( -2.411 2.278 0.669) 3.384 10.687 ( 0.319 -2.666 -1.038) 2.879 12.411 ( 5.139 3.200 -0.512) 6.075 12.490 ( 6.411 -4.198 -1.611) 7.831 12.901 ( -0.950 0.753 0.281) 1.244 12.918 ( -0.658 -0.784 -0.058) 1.025 14.938 ( 1.862 2.742 0.167) 3.319 15.035 ( 2.710 -6.518 -1.292) 7.176 15.340 ( -2.296 1.232 0.958) 2.776 15.405 ( -0.723 -4.920 0.024) 4.973 20.418 ( 3.407 20.078 2.208) 20.484 20.768 ( 3.589 -11.846 -1.112) 12.428 21.727 ( -14.236 15.170 -6.652) 21.842 21.913 ( -12.084 0.549 -13.265) 17.952 22.729 ( 3.256 13.753 -5.204) 15.061 22.977 ( 3.400 -0.344 -7.797) 8.513 23.240 ( -0.284 8.057 9.378) 12.367 23.694 ( -2.804 -25.314 0.501) 25.474 25.335 ( 1.304 3.792 2.359) 4.652 25.451 ( 0.778 -6.835 0.307) 6.886 25.702 ( -2.668 -0.161 9.036) 9.423 25.720 ( -2.554 -1.932 11.002) 11.459 ======================= Grid point 72 (31/64) ======================= q-point: ( 0.29 0.43 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( 11.936 13.452 -9.461) 20.321 1.429 ( 11.724 -0.330 -7.927) 14.157 1.716 ( 5.266 -2.246 -0.026) 5.725 1.727 ( 2.549 -0.647 2.215) 3.438 1.829 ( 2.569 1.025 2.281) 3.585 1.947 ( -0.657 -3.604 2.916) 4.682 2.019 ( -4.089 -1.010 -1.988) 4.658 2.099 ( -6.153 -4.619 -3.200) 8.332 2.582 ( 3.327 8.192 -1.069) 8.906 2.647 ( 3.075 4.600 -1.039) 5.630 2.700 ( 2.361 2.640 -0.640) 3.599 2.780 ( -1.200 -4.027 -2.914) 5.113 3.136 ( 6.984 12.812 0.949) 14.623 3.245 ( 4.845 1.196 -4.553) 6.755 3.370 ( 4.245 6.324 0.096) 7.617 3.418 ( 0.848 4.562 -1.202) 4.793 3.437 ( 0.634 3.391 0.536) 3.491 3.451 ( 5.444 3.569 4.547) 7.941 3.612 ( 1.629 -0.902 -1.500) 2.391 3.663 ( 0.700 -2.602 -1.404) 3.038 3.740 ( 1.992 9.478 2.199) 9.932 3.811 ( -4.350 8.488 0.242) 9.541 3.954 ( -5.308 1.044 -0.918) 5.487 4.064 ( -2.099 6.593 2.558) 7.377 4.157 ( 1.608 1.955 1.402) 2.893 4.196 ( -0.653 6.667 3.813) 7.708 4.407 ( -1.517 -10.481 2.520) 10.886 4.521 ( -2.073 -14.888 -4.341) 15.646 4.752 ( 2.358 -1.730 -0.615) 2.989 4.847 ( 0.817 -9.729 -1.541) 9.884 4.942 ( -0.083 -0.115 1.171) 1.180 5.071 ( -2.169 -6.107 -1.175) 6.587 6.315 ( 0.639 7.758 -2.398) 8.145 6.393 ( 0.054 4.686 -3.056) 5.595 6.443 ( -0.389 -0.110 -0.228) 0.464 6.503 ( 0.288 -2.142 -3.047) 3.736 6.668 ( 0.643 -2.078 1.301) 2.535 6.676 ( 0.682 -2.182 1.250) 2.605 6.770 ( -1.401 -1.046 6.256) 6.496 6.807 ( -2.228 -4.185 4.916) 6.829 7.228 ( -0.669 1.719 -0.623) 1.947 7.252 ( -0.823 1.905 -0.560) 2.150 7.283 ( -0.381 -3.676 0.223) 3.702 7.328 ( -0.847 -4.945 -2.635) 5.667 8.632 ( 7.176 4.389 2.078) 8.665 8.728 ( 7.150 -4.555 0.569) 8.496 9.073 ( -5.234 4.903 0.968) 7.237 9.173 ( -5.351 -4.445 -0.804) 7.003 10.416 ( 0.503 9.358 0.496) 9.384 10.508 ( -2.432 8.457 -1.151) 8.875 10.585 ( 0.394 -4.404 0.714) 4.478 10.674 ( -1.357 -4.772 -0.879) 5.039 12.544 ( 7.387 3.523 -0.285) 8.189 12.639 ( 7.473 -5.489 -1.801) 9.445 12.869 ( -2.349 1.059 0.120) 2.580 12.896 ( -1.506 -1.477 -0.391) 2.145 14.995 ( 3.660 3.362 0.384) 4.984 15.111 ( 4.533 -7.720 -1.442) 9.068 15.277 ( -3.777 2.223 1.119) 4.523 15.375 ( -2.303 -6.863 -0.428) 7.252 20.524 ( 7.065 21.134 1.272) 22.320 20.874 ( 6.687 -9.737 -2.654) 12.106 21.378 ( -18.325 15.586 -4.390) 24.454 21.629 ( -14.919 -5.556 -7.046) 17.410 22.803 ( 3.700 19.980 -2.415) 20.463 23.000 ( -1.424 21.576 0.995) 21.646 23.277 ( 4.104 -13.413 0.040) 14.026 23.614 ( -4.936 -25.046 -0.428) 25.531 25.376 ( 2.712 3.157 2.702) 4.962 25.477 ( 1.806 -6.139 0.807) 6.450 25.629 ( -4.332 0.350 7.122) 8.344 25.656 ( -3.435 -2.230 7.424) 8.479 ======================= Grid point 73 (32/64) ======================= q-point: ( 0.43 0.43 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( 11.108 12.102 -7.580) 18.091 1.617 ( 4.462 6.814 -5.592) 9.880 1.750 ( 0.533 -0.865 -5.203) 5.301 1.810 ( -3.981 4.556 0.011) 6.050 1.839 ( 4.747 -3.809 -1.609) 6.296 1.925 ( 1.512 -5.378 -1.465) 5.775 1.945 ( -4.753 -4.049 -1.658) 6.461 1.991 ( -3.830 -7.052 -0.191) 8.027 2.644 ( 2.841 7.585 -1.105) 8.175 2.682 ( -0.316 6.492 -0.016) 6.500 2.743 ( 1.701 0.054 -1.443) 2.231 2.764 ( -0.520 -1.651 -2.118) 2.735 3.286 ( 6.883 6.770 0.262) 9.658 3.321 ( 2.979 4.838 -2.184) 6.087 3.375 ( -2.938 6.189 -0.527) 6.871 3.401 ( -3.369 1.634 -0.489) 3.776 3.484 ( 5.496 9.856 1.422) 11.374 3.577 ( 5.732 2.921 4.429) 7.810 3.598 ( -3.527 12.809 4.337) 13.976 3.659 ( -0.206 -0.667 -1.123) 1.323 3.732 ( -1.891 1.692 -0.797) 2.660 3.789 ( -3.335 7.044 -0.990) 7.856 3.898 ( 3.975 -4.886 2.235) 6.683 3.998 ( -4.396 -1.505 4.113) 6.205 4.182 ( 1.239 9.218 -0.396) 9.310 4.204 ( -0.281 -0.771 2.331) 2.471 4.413 ( 2.541 -7.976 -1.476) 8.500 4.476 ( -2.751 -10.159 -3.898) 11.224 4.814 ( 3.409 -2.675 -0.916) 4.429 4.864 ( -0.311 -3.337 -0.601) 3.405 4.929 ( 0.614 -6.540 -0.134) 6.570 4.998 ( -4.579 -6.427 -0.736) 7.926 6.341 ( 1.877 7.871 -0.248) 8.095 6.380 ( -1.560 7.640 -0.357) 7.806 6.453 ( 1.539 -2.645 -1.970) 3.639 6.489 ( -1.536 -2.519 -2.281) 3.729 6.685 ( 1.505 -1.122 3.205) 3.714 6.706 ( 1.906 -2.607 1.522) 3.570 6.728 ( -2.326 -1.115 4.818) 5.465 6.755 ( -2.665 -3.375 3.399) 5.481 7.226 ( 0.344 1.507 -0.971) 1.825 7.237 ( -0.656 1.680 -1.089) 2.107 7.288 ( 0.796 -4.534 -1.116) 4.736 7.308 ( -1.070 -4.961 -2.196) 5.530 8.789 ( 7.959 4.692 1.462) 9.354 8.883 ( 7.467 -3.656 -0.228) 8.317 8.948 ( -6.586 4.036 1.259) 7.826 9.044 ( -7.235 -4.470 -0.513) 8.520 10.432 ( 1.122 10.138 0.289) 10.204 10.462 ( -1.939 10.463 -0.160) 10.642 10.606 ( 1.449 -5.713 -0.013) 5.894 10.640 ( -1.846 -5.631 -0.495) 5.947 12.689 ( 6.515 3.047 -0.195) 7.196 12.768 ( 4.554 -3.781 -1.565) 6.122 12.803 ( -3.698 1.029 0.017) 3.839 12.853 ( -2.905 -2.945 -0.891) 4.232 15.082 ( 4.793 3.940 0.549) 6.228 15.175 ( -2.899 2.581 -0.343) 3.897 15.225 ( 3.081 -8.022 0.035) 8.594 15.311 ( -3.973 -8.636 -0.764) 9.536 20.707 ( 11.093 22.461 -0.752) 25.062 20.947 ( -8.251 18.085 -6.237) 20.834 21.126 ( 2.923 -9.124 1.520) 9.700 21.337 ( -13.429 -10.734 -3.377) 17.521 22.876 ( 3.512 24.588 0.617) 24.845 22.946 ( -3.335 26.831 2.714) 27.174 23.383 ( 5.835 -21.359 -2.591) 22.293 23.503 ( -5.877 -23.840 -1.739) 24.615 25.444 ( 4.012 2.366 3.550) 5.856 25.521 ( 1.312 -3.359 2.494) 4.385 25.538 ( -3.271 -0.340 4.549) 5.613 25.587 ( -3.315 -3.549 4.179) 6.407 ======================= Grid point 98 (33/64) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( 0.000 0.000 14.384) 14.384 0.706 ( 0.000 0.000 20.575) 20.575 0.999 ( 0.000 0.000 19.663) 19.663 1.066 ( 0.000 0.000 -4.231) 4.231 1.594 ( 0.000 0.000 -12.655) 12.655 2.013 ( 0.000 0.000 -14.988) 14.988 2.039 ( 0.000 0.000 -0.578) 0.578 2.073 ( 0.000 0.000 -3.146) 3.146 2.122 ( 0.000 0.000 -1.448) 1.448 2.144 ( 0.000 0.000 2.879) 2.879 2.297 ( 0.000 0.000 9.138) 9.138 2.445 ( 0.000 0.000 -1.966) 1.966 2.758 ( 0.000 0.000 4.937) 4.937 2.768 ( 0.000 0.000 11.856) 11.856 2.952 ( 0.000 0.000 4.103) 4.103 2.955 ( 0.000 0.000 -5.432) 5.432 3.046 ( 0.000 0.000 0.837) 0.837 3.370 ( 0.000 0.000 9.526) 9.526 3.507 ( 0.000 0.000 5.005) 5.005 3.569 ( 0.000 0.000 7.343) 7.343 3.592 ( 0.000 0.000 -22.730) 22.730 3.642 ( 0.000 0.000 9.046) 9.046 3.953 ( 0.000 0.000 -11.177) 11.177 3.991 ( 0.000 0.000 15.435) 15.435 4.108 ( 0.000 0.000 -9.518) 9.518 4.204 ( 0.000 0.000 -2.621) 2.621 4.362 ( 0.000 0.000 -6.336) 6.336 4.450 ( 0.000 0.000 -3.547) 3.547 4.863 ( 0.000 0.000 3.768) 3.768 5.184 ( 0.000 0.000 -13.120) 13.120 5.719 ( 0.000 0.000 8.825) 8.825 5.766 ( 0.000 0.000 1.208) 1.208 5.808 ( 0.000 0.000 -0.999) 0.999 6.079 ( 0.000 0.000 -7.430) 7.430 6.160 ( 0.000 0.000 3.787) 3.787 6.329 ( 0.000 0.000 -4.799) 4.799 6.880 ( 0.000 0.000 1.034) 1.034 6.915 ( 0.000 0.000 0.031) 0.031 7.257 ( 0.000 0.000 2.988) 2.988 7.269 ( 0.000 0.000 1.817) 1.817 7.338 ( 0.000 0.000 3.667) 3.667 7.503 ( 0.000 0.000 -4.351) 4.351 7.645 ( 0.000 0.000 8.069) 8.069 8.075 ( 0.000 0.000 -11.646) 11.646 8.402 ( 0.000 0.000 5.913) 5.913 8.649 ( 0.000 0.000 -5.779) 5.779 9.068 ( 0.000 0.000 8.008) 8.008 9.350 ( 0.000 0.000 -5.081) 5.081 9.856 ( 0.000 0.000 1.133) 1.133 9.921 ( 0.000 0.000 -1.674) 1.674 10.547 ( 0.000 0.000 1.440) 1.440 10.605 ( 0.000 0.000 -1.264) 1.264 12.336 ( 0.000 0.000 3.401) 3.401 12.462 ( 0.000 0.000 -2.571) 2.571 12.913 ( 0.000 0.000 0.268) 0.268 12.931 ( 0.000 0.000 -0.598) 0.598 14.976 ( 0.000 0.000 4.637) 4.637 15.195 ( 0.000 0.000 -5.993) 5.993 15.597 ( 0.000 0.000 5.291) 5.291 15.809 ( 0.000 0.000 -5.090) 5.090 19.410 ( 0.000 0.000 0.259) 0.259 19.421 ( 0.000 0.000 -0.243) 0.243 20.956 ( 0.000 0.000 0.957) 0.957 21.000 ( 0.000 0.000 -1.103) 1.103 22.771 ( 0.000 0.000 6.989) 6.989 23.104 ( 0.000 0.000 -9.120) 9.120 23.672 ( 0.000 0.000 13.714) 13.714 24.301 ( 0.000 0.000 -16.974) 16.974 25.505 ( 0.000 0.000 8.816) 8.816 25.726 ( 0.000 0.000 -2.891) 2.891 26.016 ( 0.000 0.000 12.732) 12.732 26.507 ( 0.000 0.000 -10.501) 10.501 ======================= Grid point 99 (34/64) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( 2.745 0.000 21.906) 22.078 0.721 ( 1.602 0.000 12.969) 13.068 1.052 ( -1.419 0.000 -4.057) 4.298 1.216 ( 13.980 0.000 8.595) 16.411 1.638 ( 4.492 0.000 -7.372) 8.633 1.987 ( -5.272 0.000 -2.868) 6.002 2.007 ( -1.914 0.000 0.886) 2.109 2.100 ( 1.459 0.000 -3.699) 3.976 2.104 ( 3.836 0.000 0.995) 3.963 2.190 ( 1.088 0.000 -10.804) 10.858 2.275 ( -1.896 0.000 7.369) 7.609 2.378 ( -5.002 0.000 -1.256) 5.157 2.768 ( 1.622 0.000 4.193) 4.496 2.864 ( 7.821 0.000 12.468) 14.718 2.967 ( 0.912 0.000 -6.324) 6.389 2.971 ( 1.532 0.000 3.631) 3.940 3.054 ( 1.051 0.000 1.212) 1.605 3.413 ( 3.666 0.000 6.144) 7.155 3.483 ( -1.892 0.000 6.534) 6.802 3.552 ( 0.100 0.000 3.517) 3.519 3.668 ( 6.964 0.000 -21.419) 22.523 3.744 ( 6.549 0.000 5.001) 8.240 3.903 ( -2.141 0.000 -5.228) 5.650 3.949 ( -3.868 0.000 15.112) 15.600 4.106 ( -1.866 0.000 -8.853) 9.047 4.224 ( 2.126 0.000 -2.749) 3.475 4.370 ( 0.493 0.000 -3.307) 3.344 4.447 ( -0.451 0.000 -5.047) 5.067 4.856 ( -0.552 0.000 3.509) 3.553 5.160 ( -2.438 0.000 -12.765) 12.996 5.744 ( 2.249 0.000 8.493) 8.786 5.750 ( -1.379 0.000 1.605) 2.116 5.795 ( -1.194 0.000 -0.892) 1.490 6.053 ( -1.565 0.000 -4.674) 4.929 6.209 ( 3.555 0.000 1.151) 3.737 6.349 ( 1.994 0.000 -4.826) 5.221 6.869 ( -0.671 0.000 1.876) 1.992 6.924 ( 0.404 0.000 0.113) 0.420 7.214 ( -4.016 0.000 3.025) 5.028 7.252 ( -1.783 0.000 0.930) 2.011 7.311 ( -2.149 0.000 4.146) 4.670 7.513 ( 0.171 0.000 -4.877) 4.880 7.550 ( -8.003 0.000 9.539) 12.452 7.935 ( -10.318 0.000 -7.075) 12.510 8.438 ( 3.420 0.000 6.027) 6.930 8.688 ( 3.759 0.000 -5.867) 6.968 9.036 ( -3.057 0.000 7.847) 8.422 9.319 ( -2.998 0.000 -5.391) 6.168 9.861 ( 0.497 0.000 1.357) 1.445 9.924 ( 0.158 0.000 -1.313) 1.323 10.550 ( 0.323 0.000 1.258) 1.299 10.603 ( -0.158 0.000 -1.205) 1.215 12.389 ( 5.261 0.000 4.227) 6.749 12.616 ( 10.854 0.000 -8.201) 13.604 12.912 ( -0.131 0.000 -0.176) 0.219 12.933 ( 0.231 0.000 -0.877) 0.907 14.985 ( 1.103 0.000 4.982) 5.102 15.241 ( 2.659 0.000 -7.529) 7.985 15.600 ( 1.394 0.000 3.852) 4.096 15.837 ( 2.091 0.000 -7.256) 7.551 19.412 ( 0.218 0.000 0.241) 0.325 19.422 ( 0.130 0.000 -0.220) 0.255 20.957 ( 0.076 0.000 0.857) 0.860 20.996 ( -0.344 0.000 -1.000) 1.058 22.724 ( -4.477 0.000 7.183) 8.464 22.915 ( -15.136 0.000 3.604) 15.559 23.726 ( 4.361 0.000 7.054) 8.294 24.270 ( -3.054 0.000 -16.272) 16.556 25.527 ( 1.894 0.000 8.168) 8.385 25.733 ( 0.641 0.000 -2.603) 2.681 25.962 ( -4.957 0.000 11.212) 12.259 26.287 ( -16.823 0.000 -0.766) 16.840 ======================= Grid point 100 (35/64) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 3.261 0.000 9.137) 9.702 0.845 ( 12.160 0.000 10.952) 16.365 1.008 ( -2.950 0.000 -2.979) 4.193 1.393 ( 2.301 0.000 -7.243) 7.599 1.741 ( 2.441 0.000 4.054) 4.732 1.927 ( 1.085 0.000 6.705) 6.792 1.980 ( -0.532 0.000 2.507) 2.563 2.106 ( -1.466 0.000 -2.809) 3.168 2.126 ( -0.865 0.000 -6.184) 6.244 2.235 ( -1.327 0.000 3.740) 3.968 2.245 ( 4.204 0.000 -10.609) 11.412 2.294 ( -2.758 0.000 -0.608) 2.824 2.833 ( 4.478 0.000 3.224) 5.518 2.989 ( 2.361 0.000 5.817) 6.278 2.992 ( 1.341 0.000 -5.254) 5.423 3.003 ( 1.369 0.000 3.095) 3.384 3.142 ( 9.189 0.000 9.758) 13.403 3.442 ( -0.773 0.000 2.099) 2.237 3.511 ( 2.635 0.000 2.420) 3.577 3.542 ( 0.411 0.000 -1.980) 2.022 3.776 ( -3.610 0.000 6.674) 7.588 3.824 ( -0.656 0.000 -3.656) 3.715 3.913 ( 6.953 0.000 -10.625) 12.698 3.930 ( 5.318 0.000 1.522) 5.531 4.081 ( 1.222 0.000 -0.049) 1.223 4.258 ( 0.742 0.000 -0.975) 1.225 4.361 ( -1.951 0.000 0.274) 1.971 4.418 ( -2.857 0.000 -9.173) 9.607 4.852 ( 0.516 0.000 2.456) 2.509 5.086 ( -4.704 0.000 -10.773) 11.756 5.722 ( -1.128 0.000 2.019) 2.312 5.764 ( -1.742 0.000 -0.457) 1.801 5.803 ( 3.510 0.000 7.292) 8.092 6.019 ( -2.110 0.000 -2.767) 3.480 6.286 ( 4.077 0.000 0.272) 4.086 6.401 ( 2.500 0.000 -4.078) 4.783 6.871 ( 1.341 0.000 2.775) 3.082 6.925 ( -0.149 0.000 1.956) 1.961 7.104 ( -6.210 0.000 4.365) 7.591 7.199 ( -3.714 0.000 -0.645) 3.770 7.271 ( -1.684 0.000 4.227) 4.550 7.358 ( -7.751 0.000 9.785) 12.483 7.540 ( 1.255 0.000 -6.806) 6.920 7.750 ( -7.515 0.000 -6.926) 10.220 8.534 ( 5.896 0.000 6.288) 8.620 8.790 ( 5.660 0.000 -5.570) 7.941 8.953 ( -4.650 0.000 6.979) 8.386 9.232 ( -5.510 0.000 -5.907) 8.078 9.876 ( 0.939 0.000 1.595) 1.851 9.924 ( -0.208 0.000 -0.418) 0.467 10.560 ( 0.613 0.000 0.760) 0.976 10.598 ( -0.378 0.000 -0.981) 1.051 12.525 ( 7.444 0.000 4.673) 8.790 12.775 ( 3.689 0.000 -5.827) 6.897 12.907 ( -0.031 0.000 -2.291) 2.291 12.942 ( 0.583 0.000 -2.763) 2.823 15.024 ( 2.648 0.000 5.045) 5.698 15.242 ( -2.464 0.000 -2.858) 3.774 15.676 ( 5.393 0.000 -3.158) 6.250 15.868 ( 0.614 0.000 -9.973) 9.992 19.418 ( 0.308 0.000 0.181) 0.357 19.425 ( 0.126 0.000 -0.150) 0.196 20.960 ( 0.213 0.000 0.574) 0.612 20.987 ( -0.547 0.000 -0.713) 0.899 22.599 ( -7.773 0.000 11.178) 13.615 22.641 ( -9.267 0.000 10.283) 13.842 23.827 ( 5.463 0.000 0.511) 5.487 24.184 ( -5.266 0.000 -13.604) 14.588 25.568 ( 1.982 0.000 7.618) 7.872 25.748 ( 0.691 0.000 -1.662) 1.800 25.840 ( -6.267 0.000 8.350) 10.440 25.992 ( -10.701 0.000 3.753) 11.340 ======================= Grid point 101 (36/64) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( 4.266 0.000 4.212) 5.994 0.935 ( -4.102 0.000 -0.187) 4.106 1.110 ( 12.897 0.000 -0.870) 12.927 1.329 ( -7.830 0.000 -8.121) 11.281 1.771 ( 2.936 0.000 2.589) 3.914 1.871 ( -6.094 0.000 3.114) 6.843 1.992 ( 1.756 0.000 2.367) 2.947 2.047 ( -3.437 0.000 0.589) 3.487 2.215 ( 6.746 0.000 -3.846) 7.766 2.234 ( 0.842 0.000 0.243) 0.877 2.257 ( -1.325 0.000 -0.496) 1.415 2.292 ( -0.392 0.000 -4.637) 4.654 2.931 ( 4.655 0.000 0.802) 4.723 2.997 ( -1.411 0.000 -2.408) 2.791 3.010 ( 0.509 0.000 2.408) 2.461 3.015 ( 0.067 0.000 2.110) 2.111 3.370 ( 12.010 0.000 15.330) 19.474 3.439 ( 0.704 0.000 0.239) 0.743 3.474 ( -2.570 0.000 -2.162) 3.358 3.604 ( -10.720 0.000 16.190) 19.418 3.636 ( 5.470 0.000 -3.065) 6.270 3.746 ( -5.346 0.000 -5.955) 8.002 4.074 ( 7.471 0.000 3.637) 8.309 4.125 ( 10.956 0.000 -17.449) 20.604 4.146 ( 2.864 0.000 5.443) 6.151 4.242 ( -1.688 0.000 -0.677) 1.818 4.289 ( -4.546 0.000 1.399) 4.756 4.316 ( -7.400 0.000 -14.030) 15.862 4.890 ( 3.327 0.000 -0.785) 3.418 4.981 ( -5.289 0.000 -6.153) 8.114 5.713 ( 0.257 0.000 1.481) 1.504 5.731 ( -1.401 0.000 0.411) 1.460 5.881 ( 4.077 0.000 4.475) 6.054 5.961 ( -3.583 0.000 0.568) 3.628 6.371 ( 3.920 0.000 -0.572) 3.961 6.423 ( -0.764 0.000 -2.124) 2.258 6.930 ( 1.887 0.000 3.416) 3.903 6.938 ( 4.118 0.000 4.376) 6.008 6.993 ( -3.884 0.000 5.058) 6.378 7.079 ( -7.421 0.000 2.783) 7.926 7.250 ( 0.073 0.000 2.990) 2.991 7.271 ( -1.905 0.000 3.348) 3.852 7.571 ( 2.006 0.000 -8.251) 8.491 7.631 ( -4.249 0.000 -8.386) 9.401 8.667 ( 6.926 0.000 6.515) 9.509 8.802 ( -5.727 0.000 5.684) 8.069 8.959 ( 6.452 0.000 -4.862) 8.079 9.103 ( -7.027 0.000 -6.080) 9.292 9.896 ( 1.008 0.000 1.350) 1.685 9.914 ( -0.715 0.000 0.600) 0.933 10.574 ( 0.731 0.000 0.098) 0.738 10.588 ( -0.617 0.000 -0.533) 0.815 12.668 ( 6.344 0.000 3.651) 7.319 12.769 ( -3.304 0.000 1.131) 3.492 12.923 ( 1.284 0.000 -4.697) 4.869 12.944 ( -0.576 0.000 -4.539) 4.575 15.089 ( 3.717 0.000 4.129) 5.556 15.170 ( -4.106 0.000 1.758) 4.466 15.783 ( 4.618 0.000 -7.616) 8.907 15.853 ( -2.178 0.000 -9.839) 10.077 19.423 ( 0.222 0.000 0.080) 0.236 19.426 ( -0.029 0.000 -0.042) 0.050 20.966 ( 0.402 0.000 0.162) 0.433 20.976 ( -0.550 0.000 -0.298) 0.625 22.487 ( -1.916 0.000 13.119) 13.258 22.515 ( -4.098 0.000 10.016) 10.822 23.944 ( 6.002 0.000 -4.549) 7.531 24.067 ( -6.062 0.000 -9.352) 11.145 25.613 ( 2.931 0.000 7.358) 7.921 25.697 ( -5.150 0.000 6.224) 8.079 25.794 ( 1.650 0.000 0.301) 1.677 25.851 ( -4.184 0.000 1.241) 4.365 ======================= Grid point 105 (37/64) ======================= q-point: ( 0.00 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( 0.000 -0.057 17.120) 17.120 0.975 ( 0.000 -1.499 13.921) 14.002 1.343 ( 0.000 42.497 7.560) 43.164 1.511 ( 0.000 30.207 -0.938) 30.222 1.538 ( 0.000 -3.738 -9.301) 10.024 1.917 ( 0.000 -1.984 -6.599) 6.891 2.040 ( 0.000 -0.282 -0.129) 0.310 2.062 ( 0.000 -3.189 -11.486) 11.920 2.187 ( 0.000 4.184 0.567) 4.222 2.216 ( 0.000 6.686 -1.576) 6.869 2.374 ( 0.000 5.943 8.290) 10.200 2.492 ( 0.000 4.729 -1.257) 4.893 2.662 ( 0.000 -3.738 10.050) 10.723 2.902 ( 0.000 7.463 4.227) 8.576 2.908 ( 0.000 -1.185 -4.651) 4.800 3.117 ( 0.000 10.410 2.567) 10.722 3.203 ( 0.000 12.306 1.343) 12.379 3.407 ( 0.000 3.483 7.220) 8.016 3.492 ( 0.000 -1.688 4.069) 4.406 3.501 ( 0.000 -5.963 -3.577) 6.954 3.581 ( 0.000 2.116 6.972) 7.286 3.665 ( 0.000 0.235 -6.168) 6.173 3.895 ( 0.000 -7.352 -0.365) 7.361 3.986 ( 0.000 3.898 -13.643) 14.189 4.088 ( 0.000 -1.076 2.766) 2.967 4.246 ( 0.000 4.108 2.208) 4.664 4.330 ( 0.000 -1.769 -4.347) 4.693 4.491 ( 0.000 2.414 -4.870) 5.435 4.968 ( 0.000 6.866 0.133) 6.867 5.139 ( 0.000 -3.959 -5.975) 7.168 5.563 ( 0.000 -14.019 4.423) 14.700 5.627 ( 0.000 -14.877 -0.837) 14.900 5.831 ( 0.000 6.915 1.372) 7.050 6.114 ( 0.000 3.241 -7.556) 8.222 6.246 ( 0.000 5.928 3.369) 6.818 6.398 ( 0.000 4.459 -4.530) 6.357 6.860 ( 0.000 -2.037 0.901) 2.228 6.889 ( 0.000 -2.622 0.348) 2.645 7.237 ( 0.000 -2.722 2.779) 3.890 7.256 ( 0.000 -2.088 1.753) 2.727 7.279 ( 0.000 -4.506 3.991) 6.019 7.454 ( 0.000 -5.284 -4.268) 6.793 7.539 ( 0.000 -7.613 3.640) 8.439 7.607 ( 0.000 -26.727 5.522) 27.292 8.441 ( 0.000 2.674 6.700) 7.214 8.697 ( 0.000 0.302 -4.487) 4.497 9.093 ( 0.000 2.098 6.975) 7.284 9.341 ( 0.000 -0.990 -5.130) 5.225 10.019 ( 0.000 8.467 -0.100) 8.468 10.113 ( 0.000 16.602 -7.237) 18.111 10.572 ( 0.000 2.168 1.263) 2.508 10.625 ( 0.000 1.547 -1.170) 1.940 12.328 ( 0.000 -0.453 3.188) 3.220 12.454 ( 0.000 -0.838 -2.662) 2.790 12.910 ( 0.000 -0.116 0.550) 0.562 12.931 ( 0.000 -0.026 -0.538) 0.539 14.962 ( 0.000 -1.216 4.241) 4.412 15.165 ( 0.000 -2.833 -5.624) 6.297 15.540 ( 0.000 -4.739 4.578) 6.589 15.697 ( 0.000 -8.439 -2.487) 8.797 19.596 ( 0.000 15.622 1.919) 15.740 19.833 ( 0.000 32.481 -14.915) 35.742 21.085 ( 0.000 11.408 0.955) 11.448 21.136 ( 0.000 12.171 -1.292) 12.239 22.737 ( 0.000 -3.048 6.102) 6.820 23.057 ( 0.000 -4.501 -9.416) 10.436 23.582 ( 0.000 -7.220 15.885) 17.449 24.224 ( 0.000 -7.212 -16.304) 17.828 25.471 ( 0.000 -2.929 8.349) 8.848 25.683 ( 0.000 -3.930 -2.783) 4.815 25.992 ( 0.000 -1.972 11.926) 12.088 26.338 ( 0.000 -12.478 -1.007) 12.518 ======================= Grid point 106 (38/64) ======================= q-point: ( 0.14 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( 2.053 0.858 18.648) 18.780 1.171 ( 12.314 -2.857 3.544) 13.129 1.346 ( 0.649 40.621 7.019) 41.228 1.516 ( 0.257 32.124 -0.701) 32.133 1.593 ( 5.381 -2.548 -4.454) 7.435 1.942 ( -6.115 -1.766 -2.265) 6.756 1.963 ( 3.386 -3.146 -2.233) 5.133 2.055 ( -1.969 0.127 -6.163) 6.471 2.181 ( -0.021 2.105 -1.742) 2.732 2.268 ( 2.975 7.448 -2.725) 8.471 2.374 ( -0.856 7.863 5.696) 9.747 2.430 ( -3.130 3.447 -0.122) 4.657 2.728 ( 4.631 -1.332 5.689) 7.455 2.899 ( 0.703 -1.251 -3.563) 3.841 2.974 ( 6.051 5.798 5.837) 10.213 3.130 ( 0.712 10.406 2.500) 10.725 3.191 ( -0.816 11.601 0.955) 11.668 3.430 ( 0.435 -0.801 2.827) 2.971 3.484 ( 0.998 2.125 7.106) 7.483 3.502 ( 0.480 -3.076 2.416) 3.941 3.655 ( 7.203 -1.229 -11.572) 13.686 3.751 ( 5.976 -0.283 1.531) 6.175 3.867 ( -0.863 -3.640 -2.453) 4.474 3.968 ( -2.696 3.191 -1.546) 4.454 4.047 ( -3.350 -3.031 -1.915) 4.906 4.255 ( 0.863 2.587 2.052) 3.413 4.332 ( -0.492 -1.403 -4.071) 4.334 4.490 ( 0.079 2.737 -4.552) 5.313 4.971 ( 0.207 7.443 -0.049) 7.446 5.115 ( -2.438 -3.857 -6.115) 7.630 5.555 ( -0.615 -14.121 3.813) 14.640 5.618 ( -0.825 -14.661 -0.843) 14.708 5.854 ( 2.128 7.235 2.313) 7.888 6.099 ( -1.087 3.911 -5.077) 6.500 6.278 ( 2.568 5.024 1.600) 5.865 6.409 ( 1.123 3.858 -4.511) 6.041 6.846 ( -0.792 -2.251 1.833) 3.009 6.900 ( 0.546 -2.394 0.219) 2.466 7.189 ( -4.490 -3.196 3.206) 6.377 7.226 ( -3.032 -3.754 1.400) 5.025 7.266 ( -1.128 -3.406 3.906) 5.304 7.417 ( -6.209 -10.487 7.671) 14.400 7.469 ( -0.486 -3.833 -4.191) 5.700 7.625 ( -0.667 -17.659 -0.418) 17.676 8.475 ( 3.257 2.649 6.484) 7.725 8.720 ( 2.557 0.441 -4.499) 5.193 9.065 ( -2.757 2.259 6.693) 7.583 9.310 ( -2.941 -0.918 -5.153) 6.004 10.014 ( -0.488 8.442 -0.090) 8.457 10.068 ( -3.162 14.158 -3.620) 14.952 10.586 ( 0.966 2.845 0.476) 3.042 10.625 ( 0.041 1.835 -1.051) 2.115 12.386 ( 5.399 -0.213 3.735) 6.568 12.583 ( 9.914 -2.763 -6.485) 12.165 12.906 ( -0.441 -0.374 0.392) 0.698 12.930 ( -0.070 -0.210 -0.732) 0.765 14.974 ( 1.273 -1.005 4.484) 4.769 15.206 ( 2.790 -3.175 -6.904) 8.095 15.533 ( 0.263 -5.561 4.077) 6.900 15.716 ( 1.429 -9.128 -3.923) 10.038 19.600 ( 0.470 15.936 1.672) 16.031 19.807 ( -2.426 31.029 -12.555) 33.561 21.081 ( -0.304 10.532 1.101) 10.594 21.133 ( -0.294 12.332 -1.492) 12.426 22.693 ( -4.009 -2.515 6.373) 7.938 22.888 ( -13.434 -2.217 2.276) 13.805 23.646 ( 5.027 -6.903 8.295) 11.905 24.196 ( -2.772 -6.968 -15.578) 17.289 25.491 ( 1.766 -3.101 7.861) 8.633 25.690 ( 0.668 -3.917 -2.512) 4.701 25.941 ( -4.718 -1.738 10.602) 11.734 26.183 ( -12.387 -8.024 3.152) 15.092 ======================= Grid point 107 (39/64) ======================= q-point: ( 0.29 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( 11.273 0.711 9.854) 14.989 1.318 ( 2.289 4.864 -7.586) 9.298 1.376 ( 1.147 32.931 4.170) 33.214 1.515 ( -0.508 32.116 -2.057) 32.185 1.709 ( 2.668 -1.276 4.709) 5.561 1.850 ( -1.383 -3.142 3.305) 4.766 2.007 ( 1.510 -5.594 -4.963) 7.629 2.056 ( 2.715 3.637 -0.805) 4.610 2.171 ( -0.794 0.691 -4.149) 4.280 2.251 ( -4.441 6.263 0.456) 7.691 2.375 ( 2.122 8.559 0.426) 8.829 2.416 ( 0.298 7.705 -1.718) 7.900 2.830 ( 5.464 0.923 2.146) 5.942 2.933 ( 2.546 -2.612 -3.602) 5.126 3.131 ( -0.521 9.404 2.142) 9.659 3.137 ( 6.686 9.436 9.304) 14.843 3.187 ( 2.851 5.494 2.547) 6.693 3.422 ( 0.065 -1.737 1.831) 2.525 3.492 ( -1.485 -2.571 -0.589) 3.027 3.554 ( 4.412 3.005 2.692) 5.978 3.793 ( -0.001 -2.914 -2.180) 3.639 3.831 ( 0.522 2.783 -1.528) 3.217 3.888 ( 1.302 -1.328 -2.672) 3.256 3.906 ( 2.574 -0.927 -3.270) 4.263 4.030 ( 4.477 -2.925 1.456) 5.543 4.266 ( -0.196 -0.332 0.943) 1.019 4.296 ( -2.742 -0.519 -3.037) 4.124 4.488 ( -0.879 3.518 -6.097) 7.094 4.966 ( -0.932 7.496 -0.209) 7.557 5.045 ( -4.061 -3.468 -5.275) 7.506 5.546 ( -0.088 -14.007 2.537) 14.236 5.597 ( -1.137 -14.129 -0.622) 14.188 5.909 ( 3.070 7.874 3.832) 9.279 6.075 ( -1.436 4.971 -2.287) 5.657 6.335 ( 3.095 3.600 0.541) 4.779 6.440 ( 1.535 2.483 -3.778) 4.775 6.846 ( 1.103 -2.444 2.678) 3.789 6.904 ( -0.050 -2.155 1.761) 2.783 7.074 ( -6.109 -3.197 4.707) 8.348 7.141 ( -5.308 -6.165 1.926) 8.360 7.242 ( -1.073 -2.381 3.636) 4.476 7.306 ( -3.781 -3.088 6.180) 7.876 7.476 ( 0.584 -5.040 -6.809) 8.491 7.581 ( -3.072 -11.840 -4.699) 13.103 8.568 ( 5.776 2.628 6.152) 8.838 8.800 ( 4.872 0.200 -4.343) 6.530 8.987 ( -4.515 2.501 5.853) 7.804 9.225 ( -5.335 -0.722 -5.293) 7.550 10.000 ( -0.705 9.109 0.284) 9.141 10.023 ( -1.277 9.583 -0.457) 9.679 10.603 ( 0.645 3.212 -0.033) 3.276 10.625 ( -0.106 2.299 -0.808) 2.439 12.523 ( 7.487 -0.125 4.134) 8.553 12.750 ( 5.224 -2.366 -6.317) 8.532 12.892 ( -0.729 -1.232 -0.828) 1.654 12.929 ( -0.034 -0.922 -1.687) 1.923 15.015 ( 2.773 -0.729 4.564) 5.389 15.222 ( -1.633 -1.782 -3.331) 4.116 15.581 ( 4.190 -8.286 -1.486) 9.403 15.738 ( 0.452 -10.183 -6.147) 11.903 19.615 ( 0.991 16.998 0.908) 17.051 19.746 ( -3.247 27.166 -7.526) 28.375 21.078 ( 0.132 9.508 0.827) 9.545 21.123 ( -0.720 12.029 -1.583) 12.154 22.590 ( -5.859 -0.535 8.487) 10.327 22.635 ( -9.618 0.142 10.359) 14.136 23.757 ( 5.820 -6.410 1.146) 8.733 24.116 ( -5.000 -6.479 -12.949) 15.319 25.533 ( 2.326 -2.956 7.340) 8.248 25.708 ( 1.009 -3.679 -1.656) 4.158 25.822 ( -6.305 -1.457 8.087) 10.357 25.950 ( -9.263 -3.583 4.359) 10.847 ======================= Grid point 108 (40/64) ======================= q-point: ( 0.43 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( 12.172 0.987 0.084) 12.213 1.269 ( -7.213 1.934 -5.785) 9.446 1.409 ( 3.107 34.850 -0.331) 34.990 1.480 ( -3.142 31.653 -3.276) 31.977 1.728 ( 1.868 -0.530 2.716) 3.339 1.796 ( -4.146 -2.441 2.971) 5.655 2.088 ( 2.777 2.278 0.222) 3.598 2.117 ( 4.366 -1.671 -1.057) 4.793 2.146 ( -2.701 6.830 1.127) 7.431 2.177 ( -1.653 -3.884 -3.653) 5.583 2.409 ( 1.149 10.044 -0.893) 10.149 2.422 ( 0.009 9.277 -1.168) 9.350 2.936 ( 4.434 1.295 0.311) 4.629 2.978 ( 0.814 -0.567 -1.738) 2.001 3.119 ( -0.238 8.095 1.272) 8.197 3.137 ( -1.615 9.502 0.690) 9.663 3.368 ( 7.834 -0.329 9.959) 12.675 3.448 ( -2.569 -1.833 -0.098) 3.157 3.458 ( 5.243 2.354 3.590) 6.776 3.620 ( -2.756 0.899 6.174) 6.821 3.683 ( -3.044 4.627 3.457) 6.529 3.745 ( -4.485 0.175 -3.483) 5.681 3.979 ( 4.302 -6.841 -2.523) 8.466 4.009 ( 3.236 -8.019 -5.839) 10.435 4.171 ( 4.863 2.934 5.537) 7.932 4.231 ( -2.639 1.283 -0.590) 2.993 4.282 ( 4.203 0.913 -8.819) 9.812 4.423 ( -6.008 2.895 -9.519) 11.623 4.945 ( -0.337 3.725 -0.765) 3.818 4.971 ( -2.799 -0.636 -2.581) 3.860 5.555 ( 0.827 -13.557 1.251) 13.640 5.575 ( -1.079 -13.569 0.146) 13.612 5.973 ( 3.185 7.746 3.372) 9.028 6.034 ( -2.641 6.513 0.755) 7.068 6.403 ( 3.314 2.198 -0.348) 3.992 6.450 ( -0.929 1.699 -1.880) 2.699 6.900 ( 3.941 -2.986 2.603) 5.587 6.912 ( 1.433 -2.185 4.522) 5.223 6.967 ( -3.950 -2.544 5.008) 6.867 7.019 ( -6.251 -5.211 3.087) 8.704 7.234 ( 0.454 -1.395 2.266) 2.700 7.256 ( -1.631 -1.229 2.332) 3.100 7.491 ( 1.005 -6.381 -7.576) 9.956 7.523 ( -2.315 -8.367 -7.104) 11.217 8.698 ( 6.800 2.585 5.883) 9.356 8.826 ( -4.802 2.041 4.244) 6.726 8.969 ( 5.198 0.399 -3.336) 6.189 9.101 ( -6.729 -0.415 -5.227) 8.530 9.995 ( 0.175 8.451 0.735) 8.485 10.004 ( -0.680 8.094 0.451) 8.135 10.613 ( 0.443 3.024 -0.302) 3.071 10.621 ( -0.288 2.669 -0.556) 2.742 12.667 ( 6.371 -0.055 3.223) 7.141 12.767 ( -3.012 -0.186 0.650) 3.087 12.900 ( 1.369 -2.209 -4.316) 5.038 12.923 ( -0.706 -1.717 -3.388) 3.864 15.082 ( 3.741 -0.535 3.717) 5.301 15.161 ( -3.820 -0.714 1.339) 4.110 15.670 ( 3.906 -9.848 -5.864) 12.109 15.727 ( -1.669 -10.433 -7.006) 12.677 19.642 ( 1.694 19.134 -0.542) 19.217 19.685 ( -2.624 22.649 -3.177) 23.021 21.088 ( 0.739 9.781 -0.135) 9.810 21.106 ( -0.948 10.954 -1.109) 11.051 22.494 ( -2.124 1.453 11.605) 11.887 22.511 ( -3.454 0.370 9.563) 10.174 23.879 ( 6.116 -6.169 -4.045) 9.582 24.002 ( -5.990 -6.183 -8.791) 12.304 25.590 ( 3.486 -2.056 7.012) 8.096 25.679 ( -4.964 -1.551 5.802) 7.791 25.758 ( 1.501 -3.238 0.603) 3.619 25.817 ( -4.297 -2.953 1.563) 5.443 ======================= Grid point 112 (41/64) ======================= q-point: ( 0.00 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( 0.000 2.180 5.989) 6.373 0.936 ( 0.000 -2.504 -0.308) 2.523 1.472 ( 0.000 -0.206 -2.179) 2.189 1.743 ( 0.000 -1.090 -5.594) 5.700 1.930 ( 0.000 -4.325 2.905) 5.210 2.040 ( 0.000 3.121 -0.465) 3.156 2.162 ( 0.000 18.960 3.407) 19.264 2.173 ( 0.000 6.408 -3.764) 7.432 2.222 ( 0.000 4.640 -0.747) 4.699 2.398 ( 0.000 10.353 -7.143) 12.579 2.510 ( 0.000 5.144 6.521) 8.306 2.699 ( 0.000 11.141 11.093) 15.722 2.716 ( 0.000 15.955 -2.387) 16.133 2.912 ( 0.000 6.230 -4.049) 7.430 3.052 ( 0.000 6.277 0.622) 6.308 3.289 ( 0.000 2.832 1.288) 3.112 3.379 ( 0.000 -4.860 -0.182) 4.864 3.412 ( 0.000 3.114 3.042) 4.353 3.435 ( 0.000 -2.713 2.865) 3.945 3.515 ( 0.000 10.160 0.689) 10.183 3.684 ( 0.000 2.670 -2.640) 3.755 3.735 ( 0.000 4.728 -0.868) 4.807 3.764 ( 0.000 2.812 -0.025) 2.812 4.092 ( 0.000 3.351 -11.544) 12.021 4.095 ( 0.000 2.556 2.471) 3.555 4.346 ( 0.000 5.116 -5.163) 7.269 4.353 ( 0.000 5.458 8.309) 9.941 4.527 ( 0.000 1.303 -5.032) 5.198 5.029 ( 0.000 -6.204 4.107) 7.440 5.050 ( 0.000 -0.577 -2.658) 2.720 5.195 ( 0.000 -20.218 3.620) 20.540 5.252 ( 0.000 -19.062 -0.418) 19.066 6.006 ( 0.000 8.714 -3.042) 9.229 6.203 ( 0.000 4.478 -8.357) 9.481 6.364 ( 0.000 5.090 2.163) 5.530 6.466 ( 0.000 1.825 -3.094) 3.592 6.788 ( 0.000 -7.197 1.289) 7.311 6.788 ( 0.000 -4.724 0.240) 4.730 7.057 ( 0.000 -11.184 8.870) 14.275 7.096 ( 0.000 -7.966 4.081) 8.950 7.231 ( 0.000 -1.153 1.011) 1.534 7.312 ( 0.000 -1.673 1.899) 2.531 7.379 ( 0.000 -4.766 -2.684) 5.470 7.407 ( 0.000 -4.407 0.476) 4.433 8.491 ( 0.000 2.033 5.923) 6.262 8.662 ( 0.000 -2.909 -1.512) 3.279 9.146 ( 0.000 2.748 4.369) 5.161 9.309 ( 0.000 -1.962 -3.769) 4.249 10.231 ( 0.000 10.517 1.823) 10.674 10.394 ( 0.000 9.569 -6.826) 11.754 10.623 ( 0.000 2.189 0.608) 2.272 10.650 ( 0.000 0.433 -0.596) 0.736 12.327 ( 0.000 0.414 1.890) 1.935 12.427 ( 0.000 -1.669 -2.576) 3.069 12.911 ( 0.000 0.196 0.614) 0.645 12.929 ( 0.000 -0.137 -0.352) 0.378 14.933 ( 0.000 -1.181 2.830) 3.067 15.079 ( 0.000 -5.027 -4.073) 6.470 15.437 ( 0.000 -4.124 2.850) 5.013 15.524 ( 0.000 -7.127 -1.020) 7.199 20.015 ( 0.000 22.271 5.396) 22.916 20.471 ( 0.000 22.869 -19.873) 30.297 21.392 ( 0.000 16.657 -2.400) 16.829 21.460 ( 0.000 16.766 -2.692) 16.980 22.666 ( 0.000 -2.888 3.208) 4.316 22.920 ( 0.000 -8.167 -9.730) 12.704 23.440 ( 0.000 -4.576 15.991) 16.633 24.005 ( 0.000 -13.240 -12.640) 18.305 25.402 ( 0.000 -2.928 6.401) 7.039 25.571 ( 0.000 -6.257 -2.198) 6.632 25.949 ( 0.000 -1.693 10.496) 10.632 26.103 ( 0.000 -8.639 6.807) 10.999 ======================= Grid point 113 (42/64) ======================= q-point: ( 0.14 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 4.837 6.729 7.149) 10.944 1.091 ( 11.319 -4.045 -4.260) 12.753 1.548 ( 6.975 -0.241 -0.506) 6.998 1.761 ( 1.759 -0.796 -5.228) 5.573 1.880 ( -4.786 -2.397 2.253) 5.808 1.991 ( -3.919 1.650 -0.344) 4.266 2.169 ( 0.033 13.735 2.649) 13.988 2.195 ( -1.207 5.763 -0.634) 5.923 2.238 ( 4.010 9.046 -3.816) 10.605 2.400 ( 0.148 10.277 -1.436) 10.378 2.516 ( 1.017 5.276 2.686) 6.007 2.676 ( -0.907 18.499 0.515) 18.529 2.791 ( 5.582 7.979 4.468) 10.714 2.904 ( 0.048 7.387 -3.817) 8.315 3.099 ( 4.630 5.549 2.588) 7.676 3.328 ( 2.938 4.710 2.346) 6.026 3.365 ( -1.021 -1.410 0.806) 1.918 3.438 ( 0.487 -2.362 0.930) 2.585 3.441 ( 1.134 8.358 0.918) 8.484 3.559 ( 4.499 2.553 -2.041) 5.561 3.666 ( 0.347 3.453 -0.363) 3.490 3.755 ( -0.570 -0.753 -0.888) 1.297 3.811 ( 5.468 3.553 -0.571) 6.546 4.024 ( -4.982 1.541 -3.937) 6.535 4.093 ( -0.907 5.957 -3.060) 6.759 4.292 ( -2.751 2.995 6.542) 7.703 4.397 ( 0.959 6.287 -4.430) 7.751 4.526 ( 0.093 0.457 -3.321) 3.354 5.001 ( -1.774 -5.401 2.984) 6.420 5.078 ( 1.351 0.325 -1.912) 2.363 5.185 ( -0.795 -20.157 2.933) 20.385 5.244 ( -0.718 -19.357 -0.658) 19.381 6.032 ( 2.481 8.764 -1.812) 9.287 6.204 ( 0.148 5.341 -5.955) 8.000 6.382 ( 1.375 4.506 1.052) 4.827 6.465 ( -0.065 1.185 -3.112) 3.331 6.768 ( -0.657 -5.189 1.518) 5.446 6.808 ( 0.727 -6.302 0.474) 6.361 7.028 ( -2.628 -9.057 7.574) 12.095 7.068 ( -2.638 -7.411 3.707) 8.697 7.218 ( -1.028 -1.098 1.188) 1.917 7.300 ( -1.240 -1.322 2.488) 3.079 7.371 ( -0.566 -4.924 -3.988) 6.361 7.401 ( -0.684 -5.576 -0.171) 5.621 8.527 ( 3.495 2.247 5.585) 6.961 8.693 ( 3.123 -2.500 -1.806) 4.389 9.119 ( -2.653 2.727 4.258) 5.710 9.280 ( -2.807 -1.911 -3.729) 5.044 10.225 ( -0.531 10.597 1.490) 10.714 10.339 ( -4.163 10.700 -4.162) 12.212 10.631 ( 0.538 0.665 0.295) 0.905 10.667 ( 1.075 1.498 -1.346) 2.283 12.386 ( 5.433 0.353 2.274) 5.900 12.517 ( 7.702 -3.202 -3.968) 9.237 12.902 ( -0.909 0.027 0.616) 1.098 12.924 ( -0.512 -0.343 -0.520) 0.806 14.950 ( 1.648 -0.958 3.016) 3.568 15.113 ( 2.980 -5.388 -4.843) 7.833 15.415 ( -1.774 -4.540 3.379) 5.931 15.528 ( 0.097 -7.863 -1.797) 8.066 20.030 ( 1.430 22.848 4.832) 23.397 20.449 ( -2.263 24.959 -18.777) 31.315 21.330 ( -4.519 11.829 1.222) 12.722 21.458 ( -1.187 16.050 -4.722) 16.772 22.646 ( -1.731 -1.074 3.901) 4.401 22.846 ( -6.347 -1.141 -3.033) 7.126 23.478 ( 3.463 -7.685 10.538) 13.495 23.980 ( -2.449 -13.270 -12.140) 18.152 25.419 ( 1.596 -3.048 6.195) 7.086 25.579 ( 0.812 -6.165 -1.953) 6.518 25.903 ( -4.329 -1.521 9.500) 10.550 26.022 ( -7.059 -6.392 6.861) 11.737 ======================= Grid point 114 (43/64) ======================= q-point: ( 0.29 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 11.198 9.192 3.915) 15.007 1.286 ( 6.688 -0.692 -8.722) 11.013 1.690 ( 1.944 0.526 1.166) 2.327 1.787 ( 1.249 -3.050 0.522) 3.337 1.826 ( 3.463 1.902 -1.587) 4.258 1.887 ( -5.835 -1.400 -3.914) 7.164 2.120 ( -3.518 7.786 0.596) 8.565 2.173 ( -2.246 -1.462 -0.089) 2.682 2.326 ( 4.123 17.608 -1.421) 18.140 2.407 ( 0.625 13.221 2.120) 13.405 2.556 ( 2.537 7.652 0.104) 8.062 2.654 ( -1.264 13.589 -3.165) 14.010 2.930 ( 7.730 9.046 1.907) 12.051 2.946 ( 4.262 10.189 -1.700) 11.174 3.223 ( 6.557 2.756 4.634) 8.489 3.322 ( -2.894 5.967 2.011) 6.930 3.390 ( 1.835 3.447 0.740) 3.975 3.441 ( -1.052 0.620 -1.739) 2.125 3.452 ( 2.064 9.676 1.005) 9.945 3.636 ( 1.696 3.274 4.083) 5.502 3.716 ( 1.721 -3.159 -4.882) 6.064 3.769 ( 3.800 -4.028 0.617) 5.572 3.883 ( -1.857 -0.005 -4.895) 5.236 3.990 ( 5.318 -0.377 -3.950) 6.635 4.049 ( -3.037 11.001 4.673) 12.332 4.249 ( -0.617 0.839 4.096) 4.226 4.391 ( -0.978 6.528 -4.161) 7.803 4.514 ( -2.206 -1.471 -4.158) 4.931 4.960 ( -2.084 -4.307 2.955) 5.623 5.074 ( -2.405 1.677 -2.304) 3.729 5.176 ( 0.361 -19.922 1.650) 19.993 5.229 ( -0.646 -19.260 -0.949) 19.294 6.099 ( 3.704 9.162 0.773) 9.912 6.211 ( 0.380 7.105 -2.278) 7.470 6.407 ( 1.109 2.908 0.328) 3.129 6.470 ( 0.487 0.183 -2.907) 2.954 6.770 ( 1.080 -4.405 2.032) 4.970 6.819 ( 0.480 -5.943 1.328) 6.108 6.961 ( -3.725 -5.855 5.620) 8.930 6.996 ( -4.298 -6.144 3.038) 8.090 7.200 ( -0.528 -1.117 1.138) 1.680 7.265 ( -1.904 -1.025 1.959) 2.918 7.362 ( -0.422 -5.314 -5.258) 7.487 7.379 ( -1.280 -6.583 -2.104) 7.028 8.626 ( 6.045 2.689 4.902) 8.234 8.784 ( 5.542 -1.683 -2.369) 6.258 9.041 ( -4.819 2.603 4.032) 6.801 9.198 ( -5.151 -1.821 -3.629) 6.559 10.214 ( -0.465 10.849 0.959) 10.901 10.264 ( -2.925 11.606 -1.356) 12.046 10.643 ( 0.623 0.126 0.122) 0.647 10.678 ( 0.002 1.474 -1.470) 2.082 12.523 ( 7.538 0.309 2.620) 7.986 12.679 ( 7.172 -3.984 -4.884) 9.548 12.872 ( -2.131 -0.492 0.648) 2.281 12.909 ( -1.038 -1.040 -1.124) 1.850 15.000 ( 3.210 -0.462 3.223) 4.572 15.169 ( 1.457 -3.458 -4.391) 5.776 15.389 ( -0.008 -7.851 2.426) 8.217 15.520 ( -0.993 -9.477 -3.063) 10.009 20.074 ( 2.983 24.522 3.012) 24.886 20.375 ( -4.980 28.631 -13.995) 32.256 21.255 ( -2.155 4.967 3.200) 6.289 21.405 ( -3.746 11.360 -5.032) 12.977 22.608 ( -1.749 3.685 5.454) 6.811 22.710 ( -6.116 8.377 4.629) 11.358 23.568 ( 5.197 -11.127 2.958) 12.632 23.907 ( -4.636 -13.261 -10.241) 17.384 25.465 ( 2.995 -2.873 5.897) 7.211 25.605 ( 1.774 -5.665 -1.202) 6.056 25.789 ( -6.394 -1.363 7.503) 9.952 25.866 ( -7.360 -3.806 5.283) 9.827 ======================= Grid point 115 (44/64) ======================= q-point: ( 0.43 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( 11.425 8.800 -1.976) 14.556 1.328 ( -3.449 5.941 -7.528) 10.192 1.653 ( -0.066 -0.205 -2.433) 2.442 1.726 ( -6.269 0.782 -2.921) 6.960 1.909 ( 4.337 -0.867 0.232) 4.428 1.934 ( 4.526 -2.282 -0.203) 5.073 2.053 ( -1.945 1.053 -0.894) 2.386 2.102 ( -4.340 -3.644 -1.650) 5.902 2.393 ( 2.287 20.045 0.534) 20.182 2.416 ( -0.101 18.876 1.467) 18.933 2.602 ( 1.817 7.748 -1.140) 8.040 2.630 ( -1.113 9.433 -2.511) 9.824 3.048 ( 4.971 12.093 0.614) 13.089 3.073 ( 4.377 13.743 1.154) 14.469 3.265 ( -1.283 4.701 -0.014) 4.873 3.300 ( -1.107 3.778 -0.862) 4.030 3.380 ( 0.420 3.529 1.178) 3.744 3.414 ( -1.654 -1.079 -0.305) 1.999 3.560 ( 6.738 6.600 5.241) 10.790 3.643 ( -1.105 1.493 3.718) 4.156 3.724 ( 0.926 -1.139 0.504) 1.552 3.788 ( -3.600 -1.051 1.562) 4.063 3.880 ( 2.181 -1.615 -2.556) 3.728 3.936 ( -4.341 6.313 0.285) 7.667 4.200 ( 11.110 -3.206 -2.891) 11.920 4.285 ( 3.459 5.148 1.855) 6.473 4.360 ( -2.338 6.809 -2.524) 7.629 4.411 ( -7.899 -3.623 -6.890) 11.090 4.941 ( 0.802 -2.356 1.142) 2.739 4.997 ( -4.199 -0.444 -1.200) 4.390 5.195 ( 1.124 -18.895 0.317) 18.931 5.215 ( -0.844 -18.799 -0.502) 18.824 6.168 ( 2.841 9.636 1.981) 10.239 6.207 ( -0.996 8.984 0.622) 9.061 6.437 ( 1.924 0.799 -0.426) 2.126 6.469 ( -0.838 0.054 -1.621) 1.826 6.815 ( 3.305 -4.549 2.352) 6.095 6.837 ( 1.523 -5.073 2.954) 6.065 6.887 ( -3.322 -4.400 4.586) 7.171 6.903 ( -4.594 -4.794 2.616) 7.137 7.203 ( 0.833 -1.130 0.560) 1.512 7.229 ( -1.598 -1.102 0.696) 2.063 7.354 ( -0.222 -5.808 -5.334) 7.889 7.358 ( -0.656 -6.354 -4.338) 7.722 8.760 ( 6.884 3.078 4.218) 8.641 8.873 ( -1.070 1.899 0.899) 2.357 8.965 ( 1.465 -0.576 0.171) 1.584 9.078 ( -6.525 -1.801 -3.292) 7.527 10.210 ( 0.145 11.202 0.572) 11.217 10.223 ( -1.225 11.521 0.002) 11.586 10.656 ( 0.712 0.328 -0.302) 0.840 10.670 ( -0.618 0.886 -0.920) 1.419 12.669 ( 6.456 0.366 2.056) 6.785 12.762 ( -1.072 -0.386 -0.890) 1.446 12.838 ( 0.846 -3.100 -1.774) 3.670 12.880 ( -1.899 -2.305 -2.252) 3.740 15.075 ( 3.973 0.084 2.693) 4.800 15.149 ( -2.951 -0.138 0.268) 2.966 15.426 ( 3.024 -11.606 -2.073) 12.171 15.485 ( -2.435 -11.168 -3.620) 11.990 20.152 ( 4.679 26.992 -0.536) 27.399 20.261 ( -5.877 29.166 -6.514) 30.457 21.255 ( 1.966 2.794 0.583) 3.466 21.321 ( -4.148 5.804 -2.996) 7.737 22.588 ( 0.032 8.979 6.818) 11.275 22.617 ( -2.982 11.506 7.058) 13.824 23.681 ( 5.853 -12.609 -2.597) 14.142 23.800 ( -5.755 -13.121 -6.924) 15.912 25.541 ( 4.593 -2.053 5.799) 7.677 25.638 ( -1.809 -2.536 3.262) 4.511 25.675 ( -1.262 -3.732 3.041) 4.977 25.741 ( -4.956 -3.819 2.388) 6.697 ======================= Grid point 119 (45/64) ======================= q-point: ( 0.00 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( 0.000 3.380 -6.164) 7.029 0.863 ( 0.000 -4.055 -9.449) 10.282 1.539 ( 0.000 5.911 -2.137) 6.286 1.677 ( 0.000 -5.807 -7.927) 9.826 1.903 ( 0.000 3.535 9.552) 10.185 2.046 ( 0.000 -8.611 6.989) 11.090 2.101 ( 0.000 3.528 -2.053) 4.082 2.177 ( 0.000 -2.992 -1.786) 3.485 2.532 ( 0.000 3.293 -1.574) 3.650 2.539 ( 0.000 5.221 4.299) 6.763 2.598 ( 0.000 6.988 -2.724) 7.500 2.751 ( 0.000 -5.190 -4.605) 6.938 3.024 ( 0.000 13.681 4.230) 14.320 3.167 ( 0.000 4.809 3.529) 5.965 3.229 ( 0.000 -6.237 -0.505) 6.258 3.267 ( 0.000 -5.050 3.410) 6.093 3.330 ( 0.000 13.382 -6.112) 14.711 3.409 ( 0.000 -1.153 0.557) 1.281 3.461 ( 0.000 7.264 3.552) 8.086 3.634 ( 0.000 -5.169 -4.769) 7.033 3.794 ( 0.000 7.761 -0.618) 7.786 3.833 ( 0.000 11.833 -6.678) 13.587 3.954 ( 0.000 6.449 2.779) 7.022 4.086 ( 0.000 -2.835 -4.876) 5.640 4.265 ( 0.000 14.180 5.343) 15.153 4.431 ( 0.000 -0.287 0.069) 0.295 4.437 ( 0.000 0.931 6.248) 6.317 4.593 ( 0.000 -2.858 -5.695) 6.372 4.776 ( 0.000 -10.844 1.127) 10.902 4.847 ( 0.000 -11.749 0.830) 11.778 4.907 ( 0.000 -3.311 7.858) 8.527 4.994 ( 0.000 -7.733 -2.569) 8.148 6.169 ( 0.000 6.237 -6.481) 8.995 6.252 ( 0.000 -0.941 -9.118) 9.167 6.458 ( 0.000 3.520 1.446) 3.806 6.491 ( 0.000 0.566 0.579) 0.810 6.654 ( 0.000 -3.213 0.956) 3.353 6.682 ( 0.000 -4.503 -0.396) 4.520 6.937 ( 0.000 -1.642 6.844) 7.038 6.963 ( 0.000 -4.032 5.136) 6.530 7.224 ( 0.000 0.773 -2.063) 2.203 7.267 ( 0.000 -2.993 -3.642) 4.714 7.327 ( 0.000 -0.033 1.737) 1.738 7.345 ( 0.000 -1.712 1.170) 2.074 8.535 ( 0.000 2.344 3.698) 4.378 8.594 ( 0.000 -3.182 1.087) 3.362 9.205 ( 0.000 2.763 1.320) 3.062 9.261 ( 0.000 -2.523 -1.492) 2.931 10.429 ( 0.000 7.580 1.534) 7.733 10.513 ( 0.000 0.917 -2.253) 2.433 10.644 ( 0.000 -0.252 -0.456) 0.521 10.649 ( 0.000 0.143 -0.523) 0.543 12.347 ( 0.000 1.492 -0.045) 1.493 12.386 ( 0.000 -2.049 -1.732) 2.683 12.917 ( 0.000 0.362 0.336) 0.494 12.925 ( 0.000 -0.298 -0.038) 0.301 14.926 ( 0.000 0.837 0.702) 1.093 14.977 ( 0.000 -3.965 -1.667) 4.301 15.385 ( 0.000 -0.675 1.074) 1.269 15.412 ( 0.000 -3.325 -0.146) 3.328 20.458 ( 0.000 17.854 5.182) 18.590 20.690 ( 0.000 -1.995 -4.050) 4.514 21.720 ( 0.000 11.310 -11.685) 16.262 21.753 ( 0.000 8.335 -7.720) 11.360 22.641 ( 0.000 1.096 -0.536) 1.220 22.738 ( 0.000 -7.849 -7.006) 10.521 23.449 ( 0.000 6.429 8.364) 10.550 23.694 ( 0.000 -14.968 -3.779) 15.437 25.375 ( 0.000 0.878 2.859) 2.991 25.443 ( 0.000 -5.198 -0.443) 5.216 25.934 ( 0.000 0.454 9.485) 9.496 25.976 ( 0.000 -3.745 8.733) 9.502 ======================= Grid point 120 (46/64) ======================= q-point: ( 0.14 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( 10.471 6.529 -4.100) 13.003 1.009 ( 12.327 -3.972 -7.973) 15.208 1.577 ( 3.630 3.250 -2.610) 5.528 1.681 ( 0.454 -5.735 -7.165) 9.189 1.898 ( -0.751 5.079 7.430) 9.032 2.043 ( -2.907 -1.409 1.509) 3.565 2.068 ( -0.754 -3.154 2.750) 4.252 2.154 ( -2.596 -4.466 -0.684) 5.211 2.531 ( 0.622 7.391 -0.325) 7.424 2.575 ( 2.672 3.151 1.059) 4.265 2.614 ( 1.850 5.044 -2.587) 5.963 2.735 ( -1.275 -4.539 -4.474) 6.500 3.062 ( 3.726 11.184 3.594) 12.324 3.146 ( 0.216 2.290 1.399) 2.693 3.298 ( 3.666 -0.745 3.110) 4.864 3.326 ( 4.097 2.288 -1.447) 4.911 3.362 ( 4.703 5.684 -4.594) 8.691 3.442 ( 3.213 -1.588 -2.252) 4.233 3.485 ( 2.382 6.994 5.491) 9.205 3.641 ( 0.666 -4.368 -1.297) 4.605 3.774 ( -0.820 10.750 -0.774) 10.809 3.877 ( 2.715 5.657 -6.149) 8.785 3.918 ( -3.237 9.799 2.271) 10.567 4.090 ( -1.116 1.778 -5.567) 5.950 4.200 ( -3.262 6.770 5.152) 9.111 4.404 ( -2.541 4.821 7.371) 9.167 4.434 ( -1.713 -5.018 -2.188) 5.736 4.546 ( -3.351 -3.201 -2.141) 5.105 4.769 ( -0.510 -11.355 2.020) 11.545 4.850 ( -0.869 -13.008 0.642) 13.053 4.927 ( 2.523 -0.190 3.803) 4.567 5.028 ( 2.278 -5.997 -1.687) 6.633 6.195 ( 2.455 6.141 -5.185) 8.404 6.271 ( 1.819 -0.285 -7.524) 7.746 6.461 ( 0.267 2.670 0.751) 2.787 6.478 ( -1.077 0.641 0.548) 1.368 6.663 ( 0.854 -2.837 0.830) 3.077 6.686 ( 0.472 -4.353 -0.006) 4.378 6.922 ( -1.470 -1.710 5.955) 6.368 6.944 ( -1.807 -3.762 4.564) 6.185 7.216 ( -0.707 1.027 -1.724) 2.127 7.264 ( -0.296 -3.131 -3.423) 4.649 7.306 ( -1.842 -0.085 1.529) 2.396 7.328 ( -1.594 -1.966 0.804) 2.655 8.575 ( 3.818 2.423 3.386) 5.649 8.632 ( 3.709 -2.981 0.795) 4.824 9.177 ( -2.711 2.731 1.317) 4.068 9.233 ( -2.753 -2.502 -1.454) 3.994 10.428 ( -0.038 7.961 1.357) 8.076 10.504 ( -0.860 3.333 -2.230) 4.102 10.618 ( -1.233 -0.417 0.823) 1.540 10.662 ( 0.105 -2.107 -1.383) 2.522 12.406 ( 5.421 1.618 0.149) 5.660 12.453 ( 6.042 -2.752 -1.988) 6.930 12.907 ( -1.080 0.360 0.278) 1.172 12.916 ( -0.909 -0.444 -0.169) 1.026 14.947 ( 2.071 1.056 0.839) 2.472 15.004 ( 2.556 -4.279 -1.784) 5.294 15.363 ( -2.071 -0.346 1.276) 2.457 15.401 ( -1.205 -3.958 -0.470) 4.164 20.486 ( 2.697 18.407 4.781) 19.208 20.716 ( 2.542 -0.816 -4.590) 5.310 21.572 ( -11.646 10.632 -6.454) 17.039 21.684 ( -7.723 2.662 -9.603) 12.608 22.687 ( 4.372 5.515 0.083) 7.038 22.816 ( 6.275 -3.851 -7.008) 10.164 23.415 ( -3.030 4.570 8.148) 9.821 23.661 ( -3.192 -15.714 -3.906) 16.504 25.390 ( 1.450 0.755 2.899) 3.328 25.454 ( 1.137 -5.026 -0.249) 5.159 25.888 ( -4.254 0.350 8.670) 9.664 25.923 ( -4.849 -3.045 8.028) 9.861 ======================= Grid point 121 (47/64) ======================= q-point: ( 0.29 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( 12.742 10.171 -2.448) 16.486 1.277 ( 12.756 -1.820 -6.900) 14.616 1.672 ( 4.603 -1.721 -4.039) 6.361 1.693 ( 0.801 -4.014 -4.716) 6.245 1.868 ( -1.686 4.834 1.221) 5.263 1.935 ( -6.755 3.981 -0.993) 7.904 2.036 ( -3.736 -7.003 1.900) 8.162 2.083 ( -3.900 -6.095 1.050) 7.311 2.565 ( 2.912 7.708 -0.038) 8.240 2.635 ( 2.918 3.512 -0.806) 4.637 2.668 ( 2.823 2.990 -2.155) 4.642 2.715 ( -0.448 -2.525 -3.344) 4.214 3.167 ( 6.218 5.846 1.411) 8.651 3.192 ( 4.047 2.640 -0.099) 4.833 3.352 ( 1.596 5.707 -2.691) 6.508 3.383 ( 0.869 1.689 -1.582) 2.472 3.462 ( 4.349 4.699 1.910) 6.681 3.545 ( 5.081 9.082 2.471) 10.696 3.584 ( 7.147 -4.117 1.232) 8.339 3.671 ( 3.278 -2.246 3.521) 5.310 3.773 ( 0.802 12.282 -0.518) 12.319 3.817 ( -5.989 8.423 0.716) 10.360 3.908 ( -1.994 5.364 -2.810) 6.375 4.040 ( 0.374 9.952 -4.964) 11.128 4.208 ( 2.067 -8.326 3.170) 9.146 4.303 ( -6.967 9.283 5.773) 12.963 4.394 ( -1.604 -8.696 -3.670) 9.574 4.472 ( -4.310 -5.634 -0.388) 7.104 4.769 ( 0.905 -8.667 2.053) 8.952 4.835 ( 0.091 -12.158 -0.298) 12.162 4.961 ( -0.070 0.432 1.477) 1.540 5.045 ( -1.270 -4.396 -1.481) 4.809 6.262 ( 3.967 5.815 -2.077) 7.340 6.320 ( 2.832 1.458 -3.989) 5.105 6.450 ( -1.266 1.398 0.651) 1.995 6.468 ( 0.056 0.166 -0.746) 0.766 6.689 ( 1.791 -2.274 1.045) 3.078 6.704 ( 1.335 -3.693 0.915) 4.032 6.878 ( -2.812 -1.864 4.360) 5.513 6.893 ( -3.239 -3.159 3.485) 5.711 7.202 ( -0.532 1.371 -1.196) 1.896 7.255 ( -0.922 -1.563 -1.789) 2.548 7.264 ( -1.705 -1.931 -0.608) 2.647 7.290 ( -1.894 -2.513 -0.408) 3.173 8.682 ( 6.463 2.616 2.706) 7.479 8.737 ( 6.362 -2.556 0.138) 6.857 9.097 ( -5.108 2.649 1.378) 5.917 9.152 ( -5.149 -2.489 -1.321) 5.869 10.430 ( 0.242 8.879 0.987) 8.937 10.482 ( -1.227 7.852 -1.508) 8.089 10.602 ( -0.283 -3.343 1.032) 3.511 10.652 ( -1.003 -4.039 -1.362) 4.379 12.543 ( 7.519 1.730 0.374) 7.725 12.598 ( 7.518 -3.403 -2.199) 8.541 12.871 ( -2.481 0.415 0.183) 2.522 12.887 ( -1.993 -0.960 -0.559) 2.282 15.009 ( 3.902 1.625 1.119) 4.373 15.076 ( 4.327 -4.543 -2.023) 6.592 15.305 ( -3.553 -0.225 1.590) 3.899 15.361 ( -2.788 -5.281 -1.039) 6.061 20.568 ( 5.390 20.123 3.428) 21.113 20.786 ( 3.928 4.711 -6.232) 8.744 21.315 ( -12.343 5.295 -0.857) 13.458 21.480 ( -11.349 -4.905 -7.632) 14.530 22.795 ( 5.750 13.017 1.386) 14.297 22.940 ( 4.847 7.112 -5.161) 10.035 23.350 ( -2.474 -4.201 6.024) 7.750 23.570 ( -5.487 -17.472 -4.009) 18.747 25.436 ( 3.222 0.550 3.122) 4.520 25.492 ( 2.676 -4.456 0.378) 5.212 25.775 ( -6.480 0.205 6.808) 9.401 25.801 ( -6.633 -2.223 6.052) 9.250 ======================= Grid point 122 (48/64) ======================= q-point: ( 0.43 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( 11.020 11.317 -3.677) 16.219 1.487 ( 6.159 6.067 -6.783) 10.988 1.647 ( -2.803 -0.191 -4.068) 4.944 1.722 ( -5.151 -3.667 -6.563) 9.113 1.841 ( 2.215 0.728 0.373) 2.362 1.878 ( 2.639 -2.144 -2.039) 3.964 1.944 ( -4.364 -5.938 0.892) 7.422 1.987 ( -5.399 -6.751 -0.682) 8.671 2.634 ( 3.219 6.279 0.236) 7.060 2.673 ( -0.070 5.213 -0.593) 5.247 2.705 ( 1.232 1.164 -2.214) 2.788 2.719 ( 0.246 -0.141 -2.341) 2.359 3.283 ( 4.606 2.782 -0.932) 5.461 3.292 ( 4.878 1.042 -0.103) 4.989 3.360 ( -1.814 1.523 -1.388) 2.745 3.366 ( -1.562 0.787 -1.721) 2.454 3.541 ( 4.709 12.214 3.514) 13.554 3.649 ( 2.363 6.414 -0.649) 6.866 3.668 ( -2.397 2.857 2.635) 4.567 3.690 ( 1.299 12.549 5.019) 13.578 3.724 ( -0.911 -1.682 0.812) 2.078 3.779 ( -3.376 16.869 0.531) 17.212 3.923 ( 7.946 1.418 1.113) 8.148 4.108 ( -7.686 0.277 6.579) 10.121 4.132 ( 5.164 3.305 -4.918) 7.860 4.255 ( -2.704 -5.905 2.800) 7.072 4.356 ( -0.390 -5.183 -4.701) 7.008 4.395 ( -2.662 -9.937 -3.854) 10.985 4.817 ( 3.663 -4.539 1.267) 5.968 4.862 ( 1.775 -7.079 0.218) 7.301 4.923 ( -2.238 -3.070 -0.050) 3.799 4.977 ( -4.766 -5.096 -1.439) 7.124 6.340 ( 3.196 5.894 0.289) 6.711 6.369 ( 1.025 5.040 -0.767) 5.200 6.433 ( 0.165 -0.836 -0.061) 0.854 6.458 ( -1.239 -1.245 -1.038) 2.040 6.738 ( 3.003 -2.015 1.900) 4.085 6.743 ( 2.605 -2.584 2.022) 4.190 6.812 ( -3.432 -2.240 3.306) 5.265 6.818 ( -3.817 -2.781 2.712) 5.446 7.200 ( 0.488 1.118 -1.085) 1.633 7.221 ( -1.503 0.604 -0.519) 1.701 7.253 ( -0.093 -3.740 -2.758) 4.647 7.260 ( -0.913 -3.111 -1.967) 3.792 8.824 ( 7.316 2.920 2.020) 8.132 8.877 ( 6.924 -1.692 -0.498) 7.145 8.976 ( -6.353 2.007 1.569) 6.845 9.029 ( -6.755 -2.620 -1.000) 7.314 10.439 ( 0.694 9.854 0.494) 9.891 10.458 ( -1.084 10.023 -0.340) 10.087 10.607 ( 0.690 -5.146 0.195) 5.195 10.627 ( -1.242 -5.133 -0.737) 5.332 12.689 ( 6.444 1.578 0.309) 6.642 12.734 ( 5.396 -2.370 -1.827) 6.170 12.804 ( -4.044 0.284 0.166) 4.058 12.832 ( -3.491 -2.021 -1.161) 4.198 15.099 ( 4.680 2.466 1.164) 5.416 15.157 ( 1.784 -0.287 -1.432) 2.306 15.236 ( -1.517 -4.483 1.089) 4.856 15.290 ( -4.034 -6.822 -1.328) 8.035 20.700 ( 7.384 23.105 0.353) 24.259 20.823 ( -2.482 21.116 -5.976) 22.085 21.152 ( -1.122 -10.482 1.490) 10.647 21.261 ( -9.458 -11.061 -4.040) 15.104 22.906 ( 4.898 19.248 2.244) 19.988 22.977 ( -1.420 20.113 0.098) 20.163 23.352 ( 3.028 -17.558 0.054) 17.817 23.451 ( -5.924 -19.355 -3.370) 20.520 25.521 ( 5.108 0.431 3.750) 6.351 25.564 ( 4.379 -3.412 1.640) 5.789 25.641 ( -6.437 0.151 4.950) 8.121 25.671 ( -5.978 -2.556 3.594) 7.429 ======================= Grid point 147 (49/64) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( 0.000 0.000 -9.378) 9.378 0.936 ( 0.000 0.000 9.378) 9.378 1.069 ( 0.000 0.000 -14.250) 14.250 1.069 ( 0.000 0.000 14.250) 14.250 1.619 ( 0.000 0.000 -17.658) 17.658 1.619 ( 0.000 0.000 17.658) 17.658 2.036 ( 0.000 0.000 -0.660) 0.660 2.036 ( 0.000 0.000 0.660) 0.660 2.169 ( 0.000 0.000 -0.810) 0.810 2.169 ( 0.000 0.000 0.810) 0.810 2.399 ( 0.000 0.000 -2.972) 2.972 2.399 ( 0.000 0.000 2.972) 2.972 2.856 ( 0.000 0.000 -5.067) 5.067 2.856 ( 0.000 0.000 5.067) 5.067 3.022 ( 0.000 0.000 -2.643) 2.643 3.022 ( 0.000 0.000 2.643) 2.643 3.136 ( 0.000 0.000 -23.147) 23.147 3.136 ( 0.000 0.000 23.147) 23.147 3.542 ( 0.000 0.000 -4.507) 4.507 3.542 ( 0.000 0.000 4.507) 4.507 3.675 ( 0.000 0.000 -5.150) 5.150 3.675 ( 0.000 0.000 5.150) 5.150 3.914 ( 0.000 0.000 -8.909) 8.909 3.914 ( 0.000 0.000 8.909) 8.909 4.229 ( 0.000 0.000 -5.515) 5.515 4.229 ( 0.000 0.000 5.515) 5.515 4.285 ( 0.000 0.000 -13.208) 13.208 4.285 ( 0.000 0.000 13.208) 13.208 4.972 ( 0.000 0.000 -8.091) 8.091 4.972 ( 0.000 0.000 8.091) 8.091 5.787 ( 0.000 0.000 -1.062) 1.062 5.787 ( 0.000 0.000 1.062) 1.062 5.906 ( 0.000 0.000 -9.890) 9.890 5.906 ( 0.000 0.000 9.890) 9.890 6.241 ( 0.000 0.000 -4.405) 4.405 6.241 ( 0.000 0.000 4.405) 4.405 6.903 ( 0.000 0.000 -1.123) 1.123 6.903 ( 0.000 0.000 1.123) 1.123 7.289 ( 0.000 0.000 -0.151) 0.151 7.289 ( 0.000 0.000 0.151) 0.151 7.417 ( 0.000 0.000 -4.413) 4.413 7.417 ( 0.000 0.000 4.413) 4.413 7.841 ( 0.000 0.000 -11.776) 11.776 7.841 ( 0.000 0.000 11.776) 11.776 8.526 ( 0.000 0.000 -6.634) 6.634 8.526 ( 0.000 0.000 6.634) 6.634 9.224 ( 0.000 0.000 -7.667) 7.667 9.224 ( 0.000 0.000 7.667) 7.667 9.886 ( 0.000 0.000 -1.831) 1.831 9.886 ( 0.000 0.000 1.831) 1.831 10.577 ( 0.000 0.000 -1.570) 1.570 10.577 ( 0.000 0.000 1.570) 1.570 12.404 ( 0.000 0.000 -3.406) 3.406 12.404 ( 0.000 0.000 3.406) 3.406 12.920 ( 0.000 0.000 -0.495) 0.495 12.920 ( 0.000 0.000 0.495) 0.495 15.079 ( 0.000 0.000 -5.839) 5.839 15.079 ( 0.000 0.000 5.839) 5.839 15.703 ( 0.000 0.000 -5.629) 5.629 15.703 ( 0.000 0.000 5.629) 5.629 19.415 ( 0.000 0.000 -0.290) 0.290 19.415 ( 0.000 0.000 0.290) 0.290 20.977 ( 0.000 0.000 -1.187) 1.187 20.977 ( 0.000 0.000 1.187) 1.187 22.927 ( 0.000 0.000 -8.881) 8.881 22.927 ( 0.000 0.000 8.881) 8.881 23.971 ( 0.000 0.000 -16.745) 16.745 23.971 ( 0.000 0.000 16.745) 16.745 25.645 ( 0.000 0.000 -5.630) 5.630 25.645 ( 0.000 0.000 5.630) 5.630 26.273 ( 0.000 0.000 -13.249) 13.249 26.273 ( 0.000 0.000 13.249) 13.249 ======================= Grid point 149 (50/64) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( -0.463 0.000 -8.600) 8.613 0.931 ( -0.463 0.000 8.600) 8.613 1.087 ( 1.778 0.000 -18.252) 18.338 1.087 ( 1.778 0.000 18.252) 18.338 1.737 ( 10.055 0.000 -14.631) 17.753 1.737 ( 10.055 0.000 14.631) 17.753 2.038 ( 0.189 0.000 -2.455) 2.463 2.038 ( 0.189 0.000 2.455) 2.463 2.136 ( -3.334 0.000 -2.246) 4.020 2.136 ( -3.334 0.000 2.246) 4.020 2.353 ( -3.762 0.000 -1.826) 4.181 2.353 ( -3.762 0.000 1.826) 4.181 2.857 ( 0.778 0.000 -5.081) 5.140 2.857 ( 0.778 0.000 5.081) 5.140 3.031 ( 0.394 0.000 -2.099) 2.135 3.031 ( 0.394 0.000 2.099) 2.135 3.230 ( 8.919 0.000 -22.138) 23.867 3.230 ( 8.919 0.000 22.138) 23.867 3.520 ( -1.856 0.000 -4.064) 4.467 3.520 ( -1.856 0.000 4.064) 4.467 3.675 ( -0.178 0.000 -8.938) 8.940 3.675 ( -0.178 0.000 8.938) 8.940 3.939 ( 2.517 0.000 -6.854) 7.302 3.939 ( 2.517 0.000 6.854) 7.302 4.255 ( -3.095 0.000 -14.342) 14.672 4.255 ( -3.095 0.000 14.342) 14.672 4.267 ( 3.048 0.000 -5.904) 6.645 4.267 ( 3.048 0.000 5.904) 6.645 4.958 ( -1.283 0.000 -7.567) 7.675 4.958 ( -1.283 0.000 7.567) 7.675 5.776 ( -1.072 0.000 -1.111) 1.544 5.776 ( -1.072 0.000 1.111) 1.544 5.917 ( 0.897 0.000 -8.742) 8.788 5.917 ( 0.897 0.000 8.742) 8.788 6.263 ( 2.196 0.000 -3.913) 4.487 6.263 ( 2.196 0.000 3.913) 4.487 6.906 ( 0.355 0.000 -1.717) 1.753 6.906 ( 0.355 0.000 1.717) 1.753 7.254 ( -3.287 0.000 -0.934) 3.417 7.254 ( -3.287 0.000 0.934) 3.417 7.405 ( -0.993 0.000 -5.483) 5.572 7.405 ( -0.993 0.000 5.483) 5.572 7.751 ( -7.843 0.000 -10.710) 13.275 7.751 ( -7.843 0.000 10.710) 13.275 8.564 ( 3.610 0.000 -6.734) 7.640 8.564 ( 3.610 0.000 6.734) 7.640 9.190 ( -3.244 0.000 -7.675) 8.332 9.190 ( -3.244 0.000 7.675) 8.332 9.893 ( 0.591 0.000 -1.770) 1.866 9.893 ( 0.591 0.000 1.770) 1.866 10.577 ( 0.023 0.000 -1.446) 1.446 10.577 ( 0.023 0.000 1.446) 1.446 12.486 ( 7.056 0.000 -5.722) 9.084 12.486 ( 7.056 0.000 5.722) 9.084 12.918 ( -0.277 0.000 -0.612) 0.672 12.918 ( -0.277 0.000 0.612) 0.672 15.100 ( 1.838 0.000 -6.770) 7.016 15.100 ( 1.838 0.000 6.770) 7.016 15.705 ( 0.204 0.000 -6.353) 6.356 15.705 ( 0.204 0.000 6.353) 6.356 19.417 ( 0.176 0.000 -0.266) 0.319 19.417 ( 0.176 0.000 0.266) 0.319 20.976 ( -0.133 0.000 -1.071) 1.079 20.976 ( -0.133 0.000 1.071) 1.079 22.862 ( -5.877 0.000 -6.404) 8.692 22.862 ( -5.877 0.000 6.404) 8.692 23.958 ( -1.030 0.000 -15.242) 15.277 23.958 ( -1.030 0.000 15.242) 15.277 25.658 ( 1.190 0.000 -5.279) 5.412 25.658 ( 1.190 0.000 5.279) 5.412 26.172 ( -8.832 0.000 -9.581) 13.031 26.172 ( -8.832 0.000 9.581) 13.031 ======================= Grid point 151 (51/64) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( -0.530 0.000 -6.171) 6.194 0.920 ( -0.530 0.000 6.171) 6.194 1.133 ( 2.433 0.000 -16.475) 16.653 1.133 ( 2.433 0.000 16.475) 16.653 1.910 ( 2.200 0.000 -11.626) 11.833 1.910 ( 2.200 0.000 11.626) 11.833 2.040 ( -0.085 0.000 -3.541) 3.542 2.040 ( -0.085 0.000 3.541) 3.542 2.087 ( 2.527 0.000 -8.055) 8.442 2.087 ( 2.527 0.000 8.055) 8.442 2.280 ( -2.922 0.000 -1.192) 3.156 2.280 ( -2.922 0.000 1.192) 3.156 2.901 ( 3.159 0.000 -4.032) 5.122 2.901 ( 3.159 0.000 4.032) 5.122 3.035 ( 0.020 0.000 -0.773) 0.773 3.035 ( 0.020 0.000 0.773) 0.773 3.460 ( 12.847 0.000 -20.586) 24.266 3.460 ( 12.847 0.000 20.586) 24.266 3.481 ( -1.703 0.000 -2.686) 3.181 3.481 ( -1.703 0.000 2.686) 3.181 3.661 ( -1.168 0.000 -9.948) 10.016 3.661 ( -1.168 0.000 9.948) 10.016 4.020 ( 5.449 0.000 -5.759) 7.928 4.020 ( 5.449 0.000 5.759) 7.928 4.157 ( -6.623 0.000 -16.792) 18.050 4.157 ( -6.623 0.000 16.792) 18.050 4.314 ( 0.642 0.000 -4.530) 4.575 4.314 ( 0.642 0.000 4.530) 4.575 4.927 ( -1.615 0.000 -5.681) 5.906 4.927 ( -1.615 0.000 5.681) 5.906 5.750 ( -1.259 0.000 -1.009) 1.613 5.750 ( -1.259 0.000 1.009) 1.613 5.936 ( 0.831 0.000 -5.902) 5.960 5.936 ( 0.831 0.000 5.902) 5.960 6.324 ( 3.528 0.000 -3.356) 4.870 6.324 ( 3.528 0.000 3.356) 4.870 6.922 ( 1.444 0.000 -1.971) 2.444 6.922 ( 1.444 0.000 1.971) 2.444 7.168 ( -4.855 0.000 -2.357) 5.397 7.168 ( -4.855 0.000 2.357) 5.397 7.380 ( -1.670 0.000 -6.536) 6.746 7.380 ( -1.670 0.000 6.536) 6.746 7.580 ( -7.725 0.000 -9.841) 12.511 7.580 ( -7.725 0.000 9.841) 12.511 8.665 ( 6.095 0.000 -6.906) 9.210 8.665 ( 6.095 0.000 6.906) 9.210 9.099 ( -5.583 0.000 -7.564) 9.402 9.099 ( -5.583 0.000 7.564) 9.402 9.906 ( 0.636 0.000 -1.358) 1.500 9.906 ( 0.636 0.000 1.358) 1.500 10.578 ( 0.043 0.000 -1.046) 1.047 10.578 ( 0.043 0.000 1.046) 1.047 12.638 ( 7.043 0.000 -6.913) 9.869 12.638 ( 7.043 0.000 6.913) 9.869 12.906 ( -0.936 0.000 -1.253) 1.564 12.906 ( -0.936 0.000 1.253) 1.564 15.139 ( 1.727 0.000 -6.511) 6.736 15.139 ( 1.727 0.000 6.511) 6.736 15.714 ( 0.634 0.000 -5.835) 5.869 15.714 ( 0.634 0.000 5.835) 5.869 19.422 ( 0.220 0.000 -0.191) 0.291 19.422 ( 0.220 0.000 0.191) 0.291 20.973 ( -0.166 0.000 -0.742) 0.761 20.973 ( -0.166 0.000 0.742) 0.761 22.724 ( -6.749 0.000 -2.205) 7.100 22.724 ( -6.749 0.000 2.205) 7.100 23.939 ( -0.706 0.000 -10.454) 10.478 23.939 ( -0.706 0.000 10.454) 10.478 25.688 ( 1.659 0.000 -4.658) 4.944 25.688 ( 1.659 0.000 4.658) 4.944 25.976 ( -9.172 0.000 -4.811) 10.357 25.976 ( -9.172 0.000 4.811) 10.357 ======================= Grid point 153 (52/64) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( -0.219 0.000 -2.261) 2.271 0.912 ( -0.219 0.000 2.261) 2.271 1.172 ( 1.104 0.000 -6.722) 6.812 1.172 ( 1.104 0.000 6.722) 6.812 1.860 ( -2.732 0.000 -4.652) 5.395 1.860 ( -2.732 0.000 4.652) 5.395 2.036 ( -0.191 0.000 -1.745) 1.755 2.036 ( -0.191 0.000 1.745) 1.755 2.199 ( 4.197 0.000 -3.469) 5.444 2.199 ( 4.197 0.000 3.469) 5.444 2.242 ( -0.868 0.000 -0.747) 1.145 2.242 ( -0.868 0.000 0.747) 1.145 2.955 ( 1.592 0.000 -1.750) 2.366 2.955 ( 1.592 0.000 1.750) 2.366 3.034 ( -0.020 0.000 -0.195) 0.196 3.034 ( -0.020 0.000 0.195) 0.196 3.457 ( -0.617 0.000 -0.931) 1.117 3.457 ( -0.617 0.000 0.931) 1.117 3.638 ( -0.770 0.000 -3.827) 3.903 3.638 ( -0.770 0.000 3.827) 3.903 3.719 ( 11.666 0.000 -18.193) 21.612 3.719 ( 11.666 0.000 18.193) 21.612 3.991 ( -9.175 0.000 -17.142) 19.444 3.991 ( -9.175 0.000 17.142) 19.444 4.151 ( 6.982 0.000 -3.601) 7.856 4.151 ( 6.982 0.000 3.601) 7.856 4.275 ( -4.452 0.000 -2.677) 5.195 4.275 ( -4.452 0.000 2.677) 5.195 4.902 ( -0.717 0.000 -2.157) 2.273 4.902 ( -0.717 0.000 2.157) 2.273 5.731 ( -0.533 0.000 -0.428) 0.683 5.731 ( -0.533 0.000 0.428) 0.683 5.948 ( 0.310 0.000 -2.120) 2.142 5.948 ( 0.310 0.000 2.120) 2.142 6.386 ( 1.916 0.000 -1.652) 2.530 6.386 ( 1.916 0.000 1.652) 2.530 6.973 ( 3.628 0.000 -0.914) 3.742 6.973 ( 3.628 0.000 0.914) 3.742 7.067 ( -4.936 0.000 -2.769) 5.660 7.067 ( -4.936 0.000 2.769) 5.660 7.337 ( -1.857 0.000 -2.620) 3.211 7.337 ( -1.857 0.000 2.620) 3.211 7.478 ( -2.164 0.000 -4.067) 4.607 7.478 ( -2.164 0.000 4.067) 4.607 8.796 ( 6.147 0.000 -6.127) 8.679 8.796 ( 6.147 0.000 6.127) 8.679 8.976 ( -5.905 0.000 -6.362) 8.680 8.976 ( -5.905 0.000 6.362) 8.680 9.916 ( 0.253 0.000 -0.511) 0.570 9.916 ( 0.253 0.000 0.511) 0.570 10.579 ( 0.024 0.000 -0.386) 0.387 10.579 ( 0.024 0.000 0.386) 0.387 12.748 ( 3.395 0.000 -3.871) 5.148 12.748 ( 3.395 0.000 3.871) 5.148 12.881 ( -1.266 0.000 -1.567) 2.014 12.881 ( -1.266 0.000 1.567) 2.014 15.163 ( 0.566 0.000 -2.690) 2.749 15.163 ( 0.566 0.000 2.690) 2.749 15.726 ( 0.412 0.000 -2.348) 2.384 15.726 ( 0.412 0.000 2.348) 2.384 19.425 ( 0.098 0.000 -0.070) 0.121 19.425 ( 0.098 0.000 0.070) 0.121 20.970 ( -0.074 0.000 -0.265) 0.275 20.970 ( -0.074 0.000 0.265) 0.275 22.622 ( -2.766 0.000 -0.461) 2.804 22.622 ( -2.766 0.000 0.461) 2.804 23.931 ( -0.186 0.000 -3.651) 3.656 23.931 ( -0.186 0.000 3.651) 3.656 25.723 ( 1.658 0.000 -3.425) 3.805 25.723 ( 1.658 0.000 3.425) 3.805 25.833 ( -4.495 0.000 -2.933) 5.367 25.833 ( -4.495 0.000 2.933) 5.367 ======================= Grid point 161 (53/64) ======================= q-point: ( 0.00 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 0.000 -5.446 -11.582) 12.799 1.003 ( 0.000 -5.446 11.582) 12.799 1.460 ( 0.000 34.102 -4.002) 34.336 1.460 ( 0.000 34.102 4.002) 34.336 1.597 ( 0.000 2.277 -16.280) 16.439 1.597 ( 0.000 2.277 16.280) 16.439 2.025 ( 0.000 -1.272 -0.795) 1.500 2.025 ( 0.000 -1.272 0.795) 1.500 2.205 ( 0.000 2.832 -0.703) 2.917 2.205 ( 0.000 2.832 0.703) 2.917 2.461 ( 0.000 5.710 -2.179) 6.112 2.461 ( 0.000 5.710 2.179) 6.112 2.813 ( 0.000 -2.090 -5.490) 5.874 2.813 ( 0.000 -2.090 5.490) 5.874 3.111 ( 0.000 3.623 -8.986) 9.689 3.111 ( 0.000 3.623 8.986) 9.689 3.244 ( 0.000 11.091 -8.332) 13.872 3.244 ( 0.000 11.091 8.332) 13.872 3.530 ( 0.000 -1.468 -2.465) 2.869 3.530 ( 0.000 -1.468 2.465) 2.869 3.701 ( 0.000 2.718 -4.054) 4.881 3.701 ( 0.000 2.718 4.054) 4.881 3.806 ( 0.000 -6.712 -2.586) 7.193 3.806 ( 0.000 -6.712 2.586) 7.193 4.196 ( 0.000 -2.025 -7.529) 7.797 4.196 ( 0.000 -2.025 7.529) 7.797 4.370 ( 0.000 5.590 -7.849) 9.636 4.370 ( 0.000 5.590 7.849) 9.636 5.019 ( 0.000 3.085 -5.154) 6.007 5.019 ( 0.000 3.085 5.154) 6.007 5.610 ( 0.000 -14.482 -1.091) 14.523 5.610 ( 0.000 -14.482 1.091) 14.523 5.946 ( 0.000 3.620 -8.843) 9.555 5.946 ( 0.000 3.620 8.843) 9.555 6.317 ( 0.000 5.112 -3.941) 6.455 6.317 ( 0.000 5.112 3.941) 6.455 6.881 ( 0.000 -2.297 -0.999) 2.505 6.881 ( 0.000 -2.297 0.999) 2.505 7.271 ( 0.000 -2.268 -0.478) 2.317 7.271 ( 0.000 -2.268 0.478) 2.317 7.365 ( 0.000 -4.723 -4.665) 6.638 7.365 ( 0.000 -4.723 4.665) 6.638 7.610 ( 0.000 -15.440 -3.082) 15.745 7.610 ( 0.000 -15.440 3.082) 15.745 8.579 ( 0.000 2.482 -7.120) 7.541 8.579 ( 0.000 2.482 7.120) 7.541 9.227 ( 0.000 0.215 -6.593) 6.597 9.227 ( 0.000 0.215 6.593) 6.597 10.032 ( 0.000 11.687 -1.869) 11.836 10.032 ( 0.000 11.687 1.869) 11.836 10.599 ( 0.000 1.824 -1.422) 2.313 10.599 ( 0.000 1.824 1.422) 2.313 12.394 ( 0.000 -0.825 -3.388) 3.488 12.394 ( 0.000 -0.825 3.388) 3.488 12.920 ( 0.000 0.028 -0.529) 0.529 12.920 ( 0.000 0.028 0.529) 0.529 15.057 ( 0.000 -2.033 -5.427) 5.795 15.057 ( 0.000 -2.033 5.427) 5.795 15.627 ( 0.000 -6.243 -4.331) 7.598 15.627 ( 0.000 -6.243 4.331) 7.598 19.658 ( 0.000 20.873 -5.102) 21.487 19.658 ( 0.000 20.873 5.102) 21.487 21.109 ( 0.000 11.649 -1.397) 11.733 21.109 ( 0.000 11.649 1.397) 11.733 22.879 ( 0.000 -4.358 -8.516) 9.567 22.879 ( 0.000 -4.358 8.516) 9.567 23.900 ( 0.000 -6.296 -16.887) 18.022 23.900 ( 0.000 -6.296 16.887) 18.022 25.605 ( 0.000 -3.599 -5.421) 6.507 25.605 ( 0.000 -3.599 5.421) 6.507 26.215 ( 0.000 -4.774 -10.120) 11.189 26.215 ( 0.000 -4.774 10.120) 11.189 ======================= Grid point 163 (54/64) ======================= q-point: ( 0.14 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( 2.149 -4.092 -16.078) 16.729 1.026 ( 2.149 -4.092 16.078) 16.729 1.459 ( -0.085 35.257 -4.097) 35.494 1.459 ( -0.085 35.257 4.097) 35.494 1.704 ( 9.119 -0.303 -13.254) 16.091 1.704 ( 9.119 -0.303 13.254) 16.091 1.989 ( -3.274 -2.605 -2.228) 4.740 1.989 ( -3.274 -2.605 2.228) 4.740 2.216 ( 0.580 4.818 -2.936) 5.672 2.216 ( 0.580 4.818 2.936) 5.672 2.428 ( -2.557 6.553 -0.712) 7.070 2.428 ( -2.557 6.553 0.712) 7.070 2.816 ( 0.984 -1.995 -4.214) 4.765 2.816 ( 0.984 -1.995 4.214) 4.765 3.165 ( 2.398 7.757 -1.099) 8.193 3.165 ( 2.398 7.757 1.099) 8.193 3.276 ( 5.376 5.812 -16.835) 18.603 3.276 ( 5.376 5.812 16.835) 18.603 3.500 ( -2.135 -2.085 -2.568) 3.937 3.500 ( -2.135 -2.085 2.568) 3.937 3.695 ( -0.574 2.414 -9.356) 9.679 3.695 ( -0.574 2.414 9.356) 9.679 3.857 ( 4.124 -5.377 -3.636) 7.690 3.857 ( 4.124 -5.377 3.636) 7.690 4.189 ( -0.912 -2.324 -9.188) 9.521 4.189 ( -0.912 -2.324 9.188) 9.521 4.370 ( -0.062 5.370 -7.366) 9.116 4.370 ( -0.062 5.370 7.366) 9.116 5.008 ( -1.105 3.287 -4.022) 5.311 5.008 ( -1.105 3.287 4.022) 5.311 5.599 ( -0.908 -14.458 -1.218) 14.538 5.599 ( -0.908 -14.458 1.218) 14.538 5.965 ( 1.694 4.210 -7.723) 8.958 5.965 ( 1.694 4.210 7.723) 8.958 6.331 ( 1.362 4.568 -3.542) 5.939 6.331 ( 1.362 4.568 3.542) 5.939 6.883 ( 0.293 -2.350 -1.716) 2.925 6.883 ( 0.293 -2.350 1.716) 2.925 7.230 ( -3.811 -2.884 -0.990) 4.881 7.230 ( -3.811 -2.884 0.990) 4.881 7.357 ( -0.598 -4.259 -5.295) 6.821 7.357 ( -0.598 -4.259 5.295) 6.821 7.561 ( -4.470 -12.950 -5.616) 14.806 7.561 ( -4.470 -12.950 5.616) 14.806 8.607 ( 2.833 2.285 -6.800) 7.713 8.607 ( 2.833 2.285 6.800) 7.713 9.196 ( -3.024 0.393 -6.566) 7.239 9.196 ( -3.024 0.393 6.566) 7.239 10.023 ( -0.721 10.698 -1.190) 10.788 10.023 ( -0.721 10.698 1.190) 10.788 10.603 ( 0.337 2.121 -1.135) 2.430 10.603 ( 0.337 2.121 1.135) 2.430 12.472 ( 6.821 -1.165 -5.088) 8.589 12.472 ( 6.821 -1.165 5.088) 8.589 12.916 ( -0.440 -0.124 -0.637) 0.784 12.916 ( -0.440 -0.124 0.637) 0.784 15.078 ( 1.887 -2.010 -6.173) 6.760 15.078 ( 1.887 -2.010 6.173) 6.760 15.626 ( -0.117 -6.561 -5.051) 8.281 15.626 ( -0.117 -6.561 5.051) 8.281 19.656 ( -0.242 20.632 -4.511) 21.121 19.656 ( -0.242 20.632 4.511) 21.121 21.105 ( -0.345 11.306 -1.381) 11.395 21.105 ( -0.345 11.306 1.381) 11.395 22.823 ( -5.117 -3.447 -6.388) 8.881 22.823 ( -5.117 -3.447 6.388) 8.881 23.891 ( -0.709 -6.059 -15.309) 16.480 23.891 ( -0.709 -6.059 15.309) 16.480 25.617 ( 1.179 -3.628 -5.114) 6.380 25.617 ( 1.179 -3.628 5.114) 6.380 26.127 ( -7.791 -3.742 -7.518) 11.455 26.127 ( -7.791 -3.742 7.518) 11.455 ======================= Grid point 165 (55/64) ======================= q-point: ( 0.29 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( 3.052 -1.943 -15.102) 15.529 1.081 ( 3.052 -1.943 15.102) 15.529 1.451 ( -0.848 35.200 -3.709) 35.405 1.451 ( -0.848 35.200 3.709) 35.405 1.856 ( -0.117 -2.372 -9.172) 9.474 1.856 ( -0.117 -2.372 9.172) 9.474 1.952 ( 4.838 -4.055 -6.450) 9.025 1.952 ( 4.838 -4.055 6.450) 9.025 2.208 ( -1.505 6.713 -4.184) 8.052 2.208 ( -1.505 6.713 4.184) 8.052 2.390 ( -0.656 8.410 -1.210) 8.521 2.390 ( -0.656 8.410 1.210) 8.521 2.870 ( 4.042 -1.361 -2.563) 4.976 2.870 ( 4.042 -1.361 2.563) 4.976 3.164 ( -1.307 9.666 -1.161) 9.823 3.164 ( -1.307 9.666 1.161) 9.823 3.444 ( 3.031 -2.157 -5.883) 6.961 3.444 ( 3.031 -2.157 5.883) 6.961 3.491 ( 7.605 1.691 -11.772) 14.116 3.491 ( 7.605 1.691 11.772) 14.116 3.678 ( -1.044 2.021 -8.474) 8.774 3.678 ( -1.044 2.021 8.474) 8.774 3.942 ( 3.517 -5.283 -3.034) 7.035 3.942 ( 3.517 -5.283 3.034) 7.035 4.153 ( -2.161 -0.094 -10.830) 11.044 4.153 ( -2.161 -0.094 10.830) 11.044 4.356 ( -1.736 3.413 -6.575) 7.609 4.356 ( -1.736 3.413 6.575) 7.609 4.977 ( -1.841 3.358 -1.709) 4.193 4.977 ( -1.841 3.358 1.709) 4.193 5.581 ( -0.756 -14.239 -1.173) 14.307 5.581 ( -0.756 -14.239 1.173) 14.307 6.002 ( 1.665 5.677 -4.978) 7.732 6.002 ( 1.665 5.677 4.978) 7.732 6.372 ( 2.507 3.198 -2.971) 5.034 6.372 ( 2.507 3.198 2.971) 5.034 6.897 ( 1.261 -2.528 -2.113) 3.528 6.897 ( 1.261 -2.528 2.113) 3.528 7.134 ( -5.227 -3.476 -1.803) 6.531 7.134 ( -5.227 -3.476 1.803) 6.531 7.342 ( -0.998 -3.434 -6.338) 7.277 7.342 ( -0.998 -3.434 6.338) 7.277 7.456 ( -5.057 -8.709 -7.740) 12.702 7.456 ( -5.057 -8.709 7.740) 12.702 8.693 ( 5.446 1.790 -6.370) 8.569 8.693 ( 5.446 1.790 6.370) 8.569 9.110 ( -5.329 0.760 -6.456) 8.406 9.110 ( -5.329 0.760 6.456) 8.406 10.011 ( -0.417 9.012 -0.686) 9.048 10.011 ( -0.417 9.012 0.686) 9.048 10.609 ( 0.239 2.518 -0.675) 2.617 10.609 ( 0.239 2.518 0.675) 2.617 12.624 ( 7.193 -1.288 -6.144) 9.546 12.624 ( 7.193 -1.288 6.144) 9.546 12.900 ( -1.180 -0.507 -1.188) 1.749 12.900 ( -1.180 -0.507 1.188) 1.749 15.121 ( 2.012 -1.648 -6.040) 6.576 15.121 ( 2.012 -1.648 6.040) 6.576 15.625 ( 0.140 -7.450 -4.923) 8.930 15.625 ( 0.140 -7.450 4.923) 8.930 19.650 ( -0.302 20.072 -2.984) 20.295 19.650 ( -0.302 20.072 2.984) 20.295 21.097 ( -0.421 10.543 -1.133) 10.612 21.097 ( -0.421 10.543 1.133) 10.612 22.702 ( -5.904 -1.533 -2.581) 6.624 22.702 ( -5.904 -1.533 2.581) 6.624 23.878 ( -0.486 -5.738 -10.502) 11.977 23.878 ( -0.486 -5.738 10.502) 11.977 25.649 ( 1.917 -3.428 -4.508) 5.979 25.649 ( 1.917 -3.428 4.508) 5.979 25.949 ( -8.663 -2.352 -4.039) 9.844 25.949 ( -8.663 -2.352 4.039) 9.844 ======================= Grid point 167 (56/64) ======================= q-point: ( 0.43 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( 1.883 -0.823 -6.553) 6.868 1.137 ( 1.883 -0.823 6.553) 6.868 1.425 ( -1.277 32.764 -1.965) 32.848 1.425 ( -1.277 32.764 1.965) 32.848 1.801 ( -1.986 0.078 -3.220) 3.784 1.801 ( -1.986 0.078 3.220) 3.784 2.078 ( 4.587 -4.764 -2.599) 7.106 2.078 ( 4.587 -4.764 2.599) 7.106 2.166 ( -2.338 6.034 -1.373) 6.615 2.166 ( -2.338 6.034 1.374) 6.615 2.397 ( 0.732 9.781 -0.632) 9.829 2.397 ( 0.732 9.781 0.632) 9.829 2.948 ( 2.709 0.363 -1.098) 2.945 2.948 ( 2.709 0.363 1.098) 2.945 3.134 ( -1.225 7.570 -0.542) 7.687 3.134 ( -1.225 7.570 0.542) 7.687 3.438 ( -0.444 -1.681 -1.001) 2.007 3.438 ( -0.444 -1.681 1.001) 2.007 3.659 ( -0.511 2.292 -3.167) 3.943 3.659 ( -0.511 2.292 3.167) 3.943 3.722 ( 11.039 0.383 -16.264) 19.660 3.722 ( 11.039 0.383 16.264) 19.660 3.923 ( -6.221 -4.620 -9.859) 12.539 3.923 ( -6.221 -4.620 9.859) 12.539 4.172 ( 4.534 1.267 -0.815) 4.778 4.172 ( 4.534 1.267 0.815) 4.778 4.291 ( -4.524 2.136 -4.562) 6.770 4.291 ( -4.524 2.136 4.562) 6.770 4.942 ( -1.162 2.637 -0.564) 2.937 4.942 ( -1.162 2.637 0.564) 2.937 5.572 ( -0.149 -13.778 -0.499) 13.788 5.572 ( -0.149 -13.778 0.499) 13.788 6.025 ( 0.565 6.843 -1.707) 7.075 6.025 ( 0.565 6.843 1.707) 7.075 6.418 ( 1.502 2.048 -1.461) 2.930 6.418 ( 1.502 2.048 1.461) 2.930 6.942 ( 3.287 -2.900 -1.114) 4.522 6.942 ( 3.287 -2.900 1.114) 4.522 7.029 ( -4.907 -3.537 -1.713) 6.287 7.029 ( -4.907 -3.537 1.713) 6.287 7.316 ( -1.221 -1.905 -3.043) 3.792 7.316 ( -1.221 -1.905 3.043) 3.792 7.387 ( -1.490 -6.965 -3.666) 8.010 7.387 ( -1.490 -6.965 3.666) 8.010 8.813 ( 5.617 1.279 -5.232) 7.782 8.813 ( 5.617 1.279 5.232) 7.782 8.993 ( -5.494 1.163 -5.309) 7.728 8.993 ( -5.494 1.163 5.309) 7.728 10.006 ( -0.093 8.026 -0.298) 8.032 10.006 ( -0.093 8.026 0.298) 8.032 10.613 ( 0.073 2.678 -0.227) 2.688 10.613 ( 0.073 2.678 0.227) 2.688 12.739 ( 3.705 -0.796 -3.644) 5.257 12.739 ( 3.705 -0.796 3.644) 5.257 12.870 ( -1.543 -1.033 -1.568) 2.430 12.870 ( -1.543 -1.033 1.568) 2.430 15.150 ( 0.753 -1.075 -2.584) 2.898 15.150 ( 0.753 -1.075 2.584) 2.898 15.630 ( 0.177 -8.311 -2.075) 8.567 15.630 ( 0.177 -8.311 2.075) 8.567 19.645 ( -0.134 19.605 -1.024) 19.632 19.645 ( -0.134 19.605 1.024) 19.632 21.091 ( -0.183 9.944 -0.452) 9.956 21.091 ( -0.183 9.944 0.452) 9.956 22.613 ( -2.437 -0.172 -0.524) 2.499 22.613 ( -2.437 -0.172 0.524) 2.499 23.872 ( -0.125 -5.611 -3.682) 6.712 23.872 ( -0.125 -5.611 3.682) 6.712 25.694 ( 2.423 -2.516 -3.410) 4.882 25.694 ( 2.423 -2.516 3.410) 4.882 25.805 ( -5.028 -2.433 -2.800) 6.248 25.805 ( -5.028 -2.433 2.800) 6.248 ======================= Grid point 175 (57/64) ======================= q-point: ( 0.00 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( 0.000 -6.943 -6.894) 9.784 0.863 ( 0.000 -6.943 6.894) 9.784 1.547 ( 0.000 -0.586 -9.671) 9.689 1.547 ( 0.000 -0.586 9.671) 9.689 2.004 ( 0.000 -0.022 -3.569) 3.569 2.004 ( 0.000 -0.022 3.569) 3.569 2.181 ( 0.000 13.377 -2.078) 13.537 2.181 ( 0.000 13.377 2.078) 13.537 2.263 ( 0.000 9.908 -6.356) 11.771 2.263 ( 0.000 9.908 6.356) 11.771 2.637 ( 0.000 7.669 -5.711) 9.562 2.637 ( 0.000 7.669 5.711) 9.562 2.839 ( 0.000 9.631 -4.185) 10.501 2.839 ( 0.000 9.631 4.185) 10.501 3.169 ( 0.000 2.292 -9.445) 9.719 3.169 ( 0.000 2.292 9.445) 9.719 3.431 ( 0.000 0.153 -2.128) 2.133 3.431 ( 0.000 0.153 2.128) 2.133 3.498 ( 0.000 3.088 -2.582) 4.025 3.498 ( 0.000 3.088 2.582) 4.025 3.680 ( 0.000 -1.507 -1.844) 2.382 3.680 ( 0.000 -1.507 1.844) 2.382 3.869 ( 0.000 9.077 -9.190) 12.916 3.869 ( 0.000 9.077 9.190) 12.916 4.197 ( 0.000 4.142 -8.315) 9.290 4.197 ( 0.000 4.142 8.315) 9.290 4.472 ( 0.000 3.435 -3.051) 4.594 4.472 ( 0.000 3.435 3.051) 4.594 5.045 ( 0.000 -1.385 -1.249) 1.865 5.045 ( 0.000 -1.385 1.249) 1.865 5.240 ( 0.000 -19.506 -1.048) 19.535 5.240 ( 0.000 -19.506 1.048) 19.535 6.044 ( 0.000 4.949 -6.584) 8.237 6.044 ( 0.000 4.949 6.584) 8.237 6.412 ( 0.000 3.802 -2.657) 4.638 6.412 ( 0.000 3.802 2.657) 4.638 6.795 ( 0.000 -5.824 -0.248) 5.829 6.795 ( 0.000 -5.824 0.248) 5.829 7.140 ( 0.000 -8.424 -0.417) 8.434 7.140 ( 0.000 -8.424 0.417) 8.434 7.271 ( 0.000 -3.592 -3.276) 4.862 7.271 ( 0.000 -3.592 3.276) 4.862 7.396 ( 0.000 -4.511 -1.656) 4.806 7.396 ( 0.000 -4.511 1.656) 4.806 8.600 ( 0.000 -0.173 -4.792) 4.795 8.600 ( 0.000 -0.173 4.792) 4.795 9.231 ( 0.000 0.085 -4.269) 4.270 9.231 ( 0.000 0.085 4.269) 4.270 10.287 ( 0.000 11.057 -4.142) 11.808 10.287 ( 0.000 11.057 4.142) 11.808 10.636 ( 0.000 1.277 -0.758) 1.485 10.636 ( 0.000 1.277 0.758) 1.485 12.374 ( 0.000 -0.974 -2.766) 2.932 12.374 ( 0.000 -0.974 2.766) 2.932 12.921 ( 0.000 0.061 -0.467) 0.471 12.921 ( 0.000 0.061 0.467) 0.471 15.000 ( 0.000 -3.043 -3.911) 4.956 15.000 ( 0.000 -3.043 3.911) 4.956 15.490 ( 0.000 -5.848 -2.411) 6.326 15.490 ( 0.000 -5.848 2.411) 6.326 20.171 ( 0.000 24.579 -11.238) 27.026 20.171 ( 0.000 24.579 11.238) 27.026 21.406 ( 0.000 14.533 -2.476) 14.742 21.406 ( 0.000 14.533 2.476) 14.742 22.759 ( 0.000 -6.307 -6.595) 9.125 22.759 ( 0.000 -6.307 6.595) 9.125 23.736 ( 0.000 -8.284 -14.768) 16.933 23.736 ( 0.000 -8.284 14.768) 16.933 25.508 ( 0.000 -5.013 -4.385) 6.660 25.508 ( 0.000 -5.013 4.385) 6.660 26.111 ( 0.000 -4.338 -5.079) 6.680 26.111 ( 0.000 -4.338 5.079) 6.680 ======================= Grid point 177 (58/64) ======================= q-point: ( 0.14 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( 6.592 -3.219 -10.450) 12.767 0.941 ( 6.592 -3.219 10.450) 12.767 1.609 ( 5.753 -2.564 -6.917) 9.355 1.609 ( 5.753 -2.564 6.917) 9.355 1.951 ( -4.990 0.760 -3.702) 6.259 1.951 ( -4.990 0.760 3.702) 6.259 2.173 ( -0.765 12.148 -0.495) 12.182 2.173 ( -0.765 12.148 0.495) 12.182 2.309 ( 3.756 9.727 -6.200) 12.131 2.309 ( 3.756 9.727 6.200) 12.131 2.612 ( -1.981 8.159 -5.425) 9.997 2.612 ( -1.981 8.159 5.425) 9.997 2.855 ( 1.973 10.301 -1.967) 10.671 2.855 ( 1.973 10.301 1.967) 10.671 3.244 ( 6.352 1.621 -9.411) 11.469 3.244 ( 6.352 1.621 9.411) 11.469 3.415 ( -0.862 -0.794 -3.092) 3.307 3.415 ( -0.862 -0.794 3.092) 3.307 3.482 ( -0.582 5.913 -3.218) 6.757 3.482 ( -0.582 5.913 3.218) 6.757 3.739 ( 3.914 -0.658 -1.832) 4.371 3.739 ( 3.914 -0.658 1.832) 4.371 3.843 ( -1.965 5.760 -7.411) 9.590 3.843 ( -1.965 5.760 7.411) 9.590 4.198 ( 0.161 4.639 -9.024) 10.148 4.198 ( 0.161 4.639 9.024) 10.148 4.465 ( -1.005 3.057 -4.684) 5.683 4.465 ( -1.005 3.057 4.684) 5.683 5.043 ( -0.371 -0.552 -2.198) 2.296 5.043 ( -0.371 -0.552 2.198) 2.296 5.227 ( -1.134 -19.837 -1.266) 19.910 5.227 ( -1.134 -19.837 1.266) 19.910 6.076 ( 2.937 5.491 -5.808) 8.515 6.076 ( 2.937 5.491 5.808) 8.515 6.415 ( 0.303 3.312 -2.184) 3.979 6.415 ( 0.303 3.312 2.184) 3.979 6.797 ( 0.252 -5.753 -1.310) 5.905 6.797 ( 0.252 -5.753 1.310) 5.905 7.104 ( -3.281 -7.557 -0.661) 8.265 7.104 ( -3.281 -7.557 0.661) 8.265 7.267 ( -0.396 -3.596 -3.698) 5.173 7.267 ( -0.396 -3.596 3.698) 5.173 7.376 ( -1.937 -4.300 -2.262) 5.230 7.376 ( -1.937 -4.300 2.262) 5.230 8.630 ( 3.023 0.113 -4.629) 5.530 8.630 ( 3.023 0.113 4.629) 5.530 9.202 ( -2.772 0.158 -4.240) 5.068 9.202 ( -2.772 0.158 4.240) 5.068 10.268 ( -1.584 11.198 -3.006) 11.703 10.268 ( -1.584 11.198 3.006) 11.703 10.644 ( 0.559 1.137 -0.967) 1.594 10.644 ( 0.559 1.137 0.967) 1.594 12.443 ( 6.229 -1.407 -3.536) 7.299 12.443 ( 6.229 -1.407 3.536) 7.299 12.913 ( -0.801 -0.120 -0.568) 0.989 12.913 ( -0.801 -0.120 0.568) 0.989 15.022 ( 2.111 -2.954 -4.354) 5.670 15.022 ( 2.111 -2.954 4.354) 5.670 15.479 ( -1.001 -6.283 -3.068) 7.064 15.479 ( -1.001 -6.283 3.068) 7.064 20.171 ( 0.007 25.200 -10.296) 27.222 20.171 ( 0.007 25.200 10.296) 27.222 21.380 ( -2.433 12.385 -3.469) 13.090 21.380 ( -2.433 12.385 3.469) 13.090 22.742 ( -1.554 -3.230 -5.865) 6.874 22.742 ( -1.554 -3.230 5.865) 6.874 23.725 ( -0.990 -8.939 -13.714) 16.400 23.725 ( -0.990 -8.939 13.714) 16.400 25.521 ( 1.247 -4.973 -4.167) 6.607 25.521 ( 1.247 -4.973 4.167) 6.607 26.043 ( -6.119 -3.538 -3.993) 8.118 26.043 ( -6.119 -3.538 3.993) 8.118 ======================= Grid point 179 (59/64) ======================= q-point: ( 0.29 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 6.828 2.783 -11.065) 13.297 1.084 ( 6.828 2.783 11.065) 13.297 1.732 ( 2.785 -4.186 -3.800) 6.303 1.732 ( 2.785 -4.186 3.800) 6.303 1.839 ( -2.578 0.377 -1.888) 3.217 1.839 ( -2.578 0.377 1.888) 3.217 2.139 ( -2.850 6.577 -1.898) 7.415 2.139 ( -2.850 6.577 1.898) 7.415 2.385 ( 3.124 13.643 -4.494) 14.700 2.385 ( 3.124 13.643 4.494) 14.700 2.583 ( -0.497 8.698 -3.622) 9.435 2.583 ( -0.497 8.698 3.622) 9.435 2.934 ( 5.839 11.157 -0.413) 12.600 2.934 ( 5.839 11.157 0.413) 12.600 3.329 ( 0.046 2.833 -2.681) 3.901 3.329 ( 0.046 2.833 2.681) 3.901 3.405 ( -0.541 1.861 -1.349) 2.361 3.405 ( -0.541 1.861 1.349) 2.361 3.546 ( 7.909 3.130 -8.522) 12.040 3.546 ( 7.909 3.130 8.522) 12.040 3.756 ( -1.801 4.544 -6.421) 8.070 3.756 ( -1.801 4.544 6.421) 8.070 3.853 ( 2.738 -2.688 -6.294) 7.371 3.853 ( 2.738 -2.688 6.294) 7.371 4.204 ( 0.324 5.799 -8.066) 9.939 4.204 ( 0.324 5.799 8.066) 9.939 4.420 ( -3.321 1.789 -5.494) 6.664 4.420 ( -3.321 1.789 5.494) 6.664 5.020 ( -2.111 0.244 -3.207) 3.847 5.020 ( -2.111 0.244 3.207) 3.847 5.207 ( -0.545 -20.004 -1.375) 20.059 5.207 ( -0.545 -20.004 1.375) 20.059 6.147 ( 3.590 7.099 -3.705) 8.776 6.147 ( 3.590 7.099 3.705) 8.776 6.426 ( 0.843 1.890 -1.598) 2.614 6.426 ( 0.843 1.890 1.598) 2.614 6.810 ( 1.237 -5.477 -1.733) 5.876 6.810 ( 1.237 -5.477 1.733) 5.876 7.022 ( -4.422 -6.024 -0.696) 7.505 7.022 ( -4.422 -6.024 0.696) 7.505 7.256 ( -0.546 -3.629 -4.226) 5.597 7.256 ( -0.546 -3.629 4.226) 5.597 7.325 ( -2.799 -3.613 -2.993) 5.463 7.325 ( -2.799 -3.613 2.993) 5.463 8.719 ( 5.509 0.625 -4.316) 7.026 8.719 ( 5.509 0.625 4.316) 7.026 9.122 ( -5.040 0.308 -4.172) 6.550 9.122 ( -5.040 0.308 4.172) 6.550 10.237 ( -1.277 11.312 -1.360) 11.465 10.237 ( -1.277 11.312 1.360) 11.465 10.653 ( 0.316 0.855 -0.965) 1.328 10.653 ( 0.316 0.855 0.965) 1.328 12.590 ( 7.439 -1.693 -4.176) 8.697 12.590 ( 7.439 -1.693 4.176) 8.697 12.887 ( -1.811 -0.636 -0.992) 2.160 12.887 ( -1.811 -0.636 0.992) 2.160 15.077 ( 2.991 -2.256 -4.627) 5.954 15.077 ( 2.991 -2.256 4.627) 5.954 15.452 ( -1.514 -7.719 -3.667) 8.679 15.452 ( -1.514 -7.719 3.667) 8.679 20.171 ( -0.020 26.654 -7.392) 27.660 20.171 ( -0.020 26.654 7.392) 27.660 21.321 ( -2.937 7.777 -3.775) 9.130 21.321 ( -2.937 7.777 3.775) 9.130 22.704 ( -1.936 3.135 -3.829) 5.314 22.704 ( -1.936 3.135 3.829) 5.314 23.704 ( -0.958 -10.467 -9.912) 14.447 23.704 ( -0.958 -10.467 9.912) 14.447 25.559 ( 2.607 -4.552 -3.635) 6.383 25.559 ( 2.607 -4.552 3.635) 6.383 25.893 ( -7.931 -2.495 -2.468) 8.673 25.893 ( -7.931 -2.495 2.468) 8.673 ======================= Grid point 181 (60/64) ======================= q-point: ( 0.43 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( 3.662 6.986 -5.144) 9.417 1.198 ( 3.662 6.986 5.144) 9.417 1.655 ( -4.222 -0.575 -2.702) 5.045 1.655 ( -4.222 -0.575 2.702) 5.045 1.926 ( 5.812 -4.724 -1.116) 7.572 1.926 ( 5.812 -4.724 1.116) 7.572 2.060 ( -4.521 1.916 -1.951) 5.284 2.060 ( -4.521 1.916 1.951) 5.284 2.426 ( 0.990 18.740 -1.441) 18.822 2.426 ( 0.990 18.740 1.441) 18.822 2.587 ( 0.422 7.333 -1.080) 7.424 2.587 ( 0.422 7.333 1.080) 7.424 3.065 ( 5.753 14.006 -1.071) 15.179 3.065 ( 5.753 14.006 1.071) 15.179 3.275 ( -3.766 5.435 -1.190) 6.719 3.275 ( -3.766 5.435 1.190) 6.719 3.401 ( -0.001 -0.973 -0.883) 1.314 3.401 ( -0.001 -0.973 0.883) 1.314 3.686 ( 2.441 -0.341 -3.353) 4.161 3.686 ( 2.441 -0.341 3.353) 4.161 3.746 ( 2.242 0.038 -5.317) 5.770 3.746 ( 2.242 0.038 5.317) 5.770 3.898 ( 1.321 4.345 -4.696) 6.532 3.898 ( 1.321 4.345 4.696) 6.532 4.207 ( -0.049 2.286 -6.706) 7.085 4.207 ( -0.049 2.286 6.706) 7.085 4.354 ( -2.222 2.977 -1.616) 4.051 4.354 ( -2.222 2.977 1.616) 4.051 4.970 ( -1.953 -0.471 -1.593) 2.564 4.970 ( -1.953 -0.471 1.593) 2.564 5.205 ( 0.102 -19.588 -0.590) 19.597 5.205 ( 0.102 -19.588 0.590) 19.597 6.202 ( 1.461 8.801 -1.225) 9.005 6.202 ( 1.461 8.801 1.225) 9.005 6.445 ( 0.716 0.428 -0.958) 1.271 6.445 ( 0.716 0.428 0.958) 1.271 6.852 ( 2.963 -5.239 -1.075) 6.114 6.852 ( 2.963 -5.239 1.075) 6.114 6.933 ( -4.244 -4.941 -0.086) 6.514 6.933 ( -4.244 -4.941 0.086) 6.514 7.250 ( 0.006 -4.003 -3.334) 5.210 7.250 ( 0.006 -4.003 3.334) 5.210 7.277 ( -1.617 -2.669 -2.701) 4.127 7.277 ( -1.617 -2.669 2.701) 4.127 8.840 ( 5.759 1.170 -3.580) 6.881 8.840 ( 5.759 1.170 3.580) 6.881 9.009 ( -5.514 0.192 -3.563) 6.568 9.009 ( -5.514 0.192 3.563) 6.568 10.219 ( -0.416 11.288 -0.363) 11.302 10.219 ( -0.416 11.288 0.363) 11.302 10.657 ( 0.068 0.640 -0.392) 0.754 10.657 ( 0.068 0.640 0.392) 0.754 12.719 ( 4.731 -0.966 -2.909) 5.637 12.719 ( 4.731 -0.966 2.909) 5.637 12.840 ( -2.561 -1.580 -1.528) 3.375 12.840 ( -2.561 -1.580 1.528) 3.375 15.128 ( 1.545 -0.773 -2.369) 2.932 15.128 ( 1.545 -0.773 2.369) 2.932 15.426 ( -0.859 -9.743 -1.978) 9.979 15.426 ( -0.859 -9.743 1.978) 9.979 20.170 ( -0.020 27.877 -2.715) 28.009 20.170 ( -0.020 27.877 2.715) 28.009 21.276 ( -1.268 4.276 -1.671) 4.763 21.276 ( -1.268 4.276 1.671) 4.763 22.674 ( -0.851 7.666 -1.275) 7.818 22.674 ( -0.851 7.666 1.275) 7.818 23.690 ( -0.348 -11.678 -3.601) 12.226 23.690 ( -0.348 -11.678 3.601) 12.226 25.628 ( 4.150 -3.389 -2.831) 6.060 25.628 ( 4.150 -3.389 2.831) 6.060 25.745 ( -6.295 -2.802 -2.167) 7.223 25.745 ( -6.295 -2.802 2.167) 7.223 ======================= Grid point 189 (61/64) ======================= q-point: ( 0.00 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( 0.000 -3.239 -2.312) 3.979 0.747 ( 0.000 -3.239 2.312) 3.979 1.542 ( 0.000 -0.052 -3.872) 3.872 1.542 ( 0.000 -0.052 3.872) 3.872 2.042 ( 0.000 3.625 -4.812) 6.024 2.042 ( 0.000 3.625 4.812) 6.024 2.147 ( 0.000 -4.902 -2.977) 5.736 2.147 ( 0.000 -4.902 2.977) 5.736 2.528 ( 0.000 8.339 -1.688) 8.508 2.528 ( 0.000 8.339 1.688) 8.508 2.649 ( 0.000 -3.369 -5.382) 6.349 2.649 ( 0.000 -3.369 5.382) 6.349 3.136 ( 0.000 5.855 -6.859) 9.018 3.136 ( 0.000 5.855 6.859) 9.018 3.244 ( 0.000 7.064 -3.329) 7.809 3.244 ( 0.000 7.064 3.329) 7.809 3.364 ( 0.000 -3.690 -4.513) 5.830 3.364 ( 0.000 -3.690 4.513) 5.830 3.569 ( 0.000 1.020 -5.231) 5.329 3.569 ( 0.000 1.020 5.231) 5.329 3.753 ( 0.000 6.877 -1.003) 6.950 3.753 ( 0.000 6.877 1.003) 6.950 4.006 ( 0.000 5.161 -2.971) 5.955 4.006 ( 0.000 5.161 2.971) 5.955 4.397 ( 0.000 10.448 -6.826) 12.481 4.397 ( 0.000 10.448 6.826) 12.481 4.486 ( 0.000 -1.946 -1.091) 2.232 4.486 ( 0.000 -1.946 1.091) 2.232 4.820 ( 0.000 -15.655 -2.860) 15.914 4.820 ( 0.000 -15.655 2.860) 15.914 4.999 ( 0.000 -3.167 -0.149) 3.171 4.999 ( 0.000 -3.167 0.149) 3.171 6.122 ( 0.000 1.967 -2.702) 3.342 6.122 ( 0.000 1.967 2.702) 3.342 6.484 ( 0.000 2.817 -1.066) 3.012 6.484 ( 0.000 2.817 1.066) 3.012 6.671 ( 0.000 -4.464 -0.723) 4.522 6.671 ( 0.000 -4.464 0.723) 4.522 7.017 ( 0.000 -2.891 -0.641) 2.961 7.017 ( 0.000 -2.891 0.641) 2.961 7.208 ( 0.000 -1.781 -1.299) 2.205 7.208 ( 0.000 -1.781 1.299) 2.205 7.352 ( 0.000 -0.658 -0.555) 0.861 7.352 ( 0.000 -0.658 0.555) 0.861 8.590 ( 0.000 -0.390 -1.638) 1.684 8.590 ( 0.000 -0.390 1.638) 1.684 9.231 ( 0.000 0.010 -1.470) 1.470 9.231 ( 0.000 0.010 1.470) 1.470 10.467 ( 0.000 5.262 -2.302) 5.743 10.467 ( 0.000 5.262 2.302) 5.743 10.642 ( 0.000 -0.626 -0.216) 0.662 10.642 ( 0.000 -0.626 0.216) 0.662 12.358 ( 0.000 -0.447 -1.093) 1.181 12.358 ( 0.000 -0.447 1.093) 1.181 12.922 ( 0.000 0.035 -0.189) 0.192 12.922 ( 0.000 0.035 0.189) 0.192 14.947 ( 0.000 -1.529 -1.391) 2.067 14.947 ( 0.000 -1.529 1.391) 2.067 15.403 ( 0.000 -2.112 -0.763) 2.245 15.403 ( 0.000 -2.112 0.763) 2.245 20.578 ( 0.000 11.384 -6.743) 13.231 20.578 ( 0.000 11.384 6.743) 13.231 21.639 ( 0.000 5.985 -2.380) 6.440 21.639 ( 0.000 5.985 2.380) 6.440 22.655 ( 0.000 -2.674 -2.101) 3.400 22.655 ( 0.000 -2.674 2.101) 3.400 23.591 ( 0.000 -4.324 -6.469) 7.781 23.591 ( 0.000 -4.324 6.469) 7.781 25.422 ( 0.000 -2.456 -1.788) 3.038 25.422 ( 0.000 -2.456 1.788) 3.038 26.047 ( 0.000 -1.533 -1.468) 2.122 26.047 ( 0.000 -1.533 1.468) 2.122 ======================= Grid point 191 (62/64) ======================= q-point: ( 0.14 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 12.690 -0.826 -3.212) 13.116 0.900 ( 12.690 -0.826 3.212) 13.116 1.564 ( 2.224 -1.319 -2.867) 3.861 1.564 ( 2.224 -1.319 2.867) 3.861 2.007 ( -3.568 4.446 -3.878) 6.894 2.007 ( -3.568 4.446 3.878) 6.894 2.140 ( -1.201 -5.587 -2.204) 6.125 2.140 ( -1.201 -5.587 2.204) 6.125 2.540 ( 1.457 7.598 -2.142) 8.028 2.540 ( 1.457 7.598 2.142) 8.028 2.647 ( 0.136 -2.473 -4.085) 4.777 2.647 ( 0.136 -2.473 4.085) 4.777 3.144 ( 1.041 6.188 -3.759) 7.315 3.144 ( 1.041 6.188 3.759) 7.315 3.291 ( 3.478 3.974 -1.474) 5.483 3.291 ( 3.478 3.974 1.474) 5.483 3.381 ( 3.349 -1.107 -3.480) 4.955 3.381 ( 3.349 -1.107 3.480) 4.955 3.612 ( 3.271 3.313 -5.518) 7.220 3.612 ( 3.271 3.313 5.518) 7.220 3.769 ( 1.417 3.951 -3.884) 5.718 3.769 ( 1.417 3.951 3.884) 5.718 3.982 ( -2.519 9.179 -4.546) 10.549 3.982 ( -2.519 9.179 4.546) 10.549 4.328 ( -3.917 0.123 -7.362) 8.341 4.328 ( -3.917 0.123 7.362) 8.341 4.502 ( -0.700 3.620 -3.307) 4.953 4.502 ( -0.700 3.620 3.307) 4.953 4.817 ( -0.432 -15.225 -2.850) 15.495 4.817 ( -0.432 -15.225 2.850) 15.495 5.007 ( 0.706 -2.226 -2.361) 3.321 5.007 ( 0.706 -2.226 2.361) 3.321 6.162 ( 3.717 2.124 -2.486) 4.950 6.162 ( 3.717 2.124 2.486) 4.950 6.477 ( -0.670 2.368 -0.632) 2.541 6.477 ( -0.670 2.368 0.632) 2.541 6.679 ( 0.777 -4.057 -0.697) 4.189 6.679 ( 0.777 -4.057 0.697) 4.189 6.990 ( -2.482 -2.775 -0.569) 3.766 6.990 ( -2.482 -2.775 0.569) 3.766 7.208 ( -0.094 -1.648 -1.434) 2.186 7.208 ( -0.094 -1.648 1.434) 2.186 7.331 ( -2.018 -0.741 -0.630) 2.240 7.331 ( -2.018 -0.741 0.630) 2.240 8.626 ( 3.470 -0.242 -1.592) 3.826 8.626 ( 3.470 -0.242 1.592) 3.826 9.204 ( -2.707 0.018 -1.462) 3.076 9.204 ( -2.707 0.018 1.462) 3.076 10.462 ( -0.443 6.260 -2.029) 6.596 10.462 ( -0.443 6.260 2.029) 6.596 10.637 ( -0.442 -1.532 -1.140) 1.960 10.637 ( -0.442 -1.532 1.140) 1.960 12.420 ( 5.712 -0.640 -1.299) 5.892 12.420 ( 5.712 -0.640 1.299) 5.892 12.912 ( -1.090 -0.046 -0.234) 1.116 12.912 ( -1.090 -0.046 0.234) 1.116 14.971 ( 2.321 -1.494 -1.538) 3.160 14.971 ( 2.321 -1.494 1.538) 3.160 15.386 ( -1.694 -2.277 -1.043) 3.024 15.386 ( -1.694 -2.277 1.043) 3.024 20.600 ( 2.096 12.426 -6.646) 14.247 20.600 ( 2.096 12.426 6.646) 14.247 21.548 ( -8.114 3.090 -3.735) 9.451 21.548 ( -8.114 3.090 3.735) 9.451 22.719 ( 5.614 0.697 -3.207) 6.503 22.719 ( 5.614 0.697 3.207) 6.503 23.557 ( -3.262 -5.443 -6.514) 9.094 23.557 ( -3.262 -5.443 6.514) 9.094 25.436 ( 1.423 -2.402 -1.699) 3.268 25.436 ( 1.423 -2.402 1.699) 3.268 25.991 ( -5.243 -1.287 -1.203) 5.532 25.991 ( -5.243 -1.287 1.203) 5.532 ======================= Grid point 193 (63/64) ======================= q-point: ( 0.29 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( 12.618 3.618 -4.023) 13.729 1.169 ( 12.618 3.618 4.023) 13.729 1.625 ( 3.099 -3.928 -0.649) 5.045 1.625 ( 3.099 -3.928 0.649) 5.045 1.904 ( -5.770 4.855 -2.232) 7.864 1.904 ( -5.770 4.855 2.232) 7.864 2.079 ( -4.777 -6.275 -1.692) 8.066 2.079 ( -4.777 -6.275 1.692) 8.066 2.592 ( 3.310 5.735 -2.633) 7.126 2.592 ( 3.310 5.735 2.633) 7.126 2.664 ( 1.381 -0.307 -1.596) 2.133 2.664 ( 1.381 -0.307 1.596) 2.133 3.193 ( 3.881 4.775 -1.390) 6.308 3.193 ( 3.881 4.775 1.390) 6.308 3.336 ( 1.214 0.955 -1.948) 2.486 3.336 ( 1.214 0.955 1.948) 2.486 3.511 ( 7.038 2.537 -2.676) 7.945 3.511 ( 7.038 2.537 2.676) 7.945 3.687 ( 4.582 9.396 -5.088) 11.626 3.687 ( 4.582 9.396 5.088) 11.626 3.788 ( -0.902 -1.283 -3.754) 4.069 3.788 ( -0.902 -1.283 3.754) 4.069 3.923 ( -1.425 13.634 -4.999) 14.592 3.923 ( -1.425 13.634 4.999) 14.592 4.282 ( -0.749 -8.210 -4.379) 9.335 4.282 ( -0.749 -8.210 4.379) 9.335 4.433 ( -5.902 3.403 -4.066) 7.934 4.433 ( -5.902 3.403 4.066) 7.934 4.811 ( 0.433 -12.743 -2.088) 12.920 4.811 ( 0.433 -12.743 2.088) 12.920 5.007 ( -1.399 -1.265 -2.593) 3.206 5.007 ( -1.399 -1.265 2.593) 3.206 6.259 ( 5.339 2.736 -1.805) 6.264 6.259 ( 5.339 2.736 1.805) 6.264 6.460 ( -0.899 1.330 -0.357) 1.644 6.460 ( -0.899 1.330 0.357) 1.644 6.706 ( 1.994 -3.218 -0.532) 3.823 6.706 ( 1.994 -3.218 0.532) 3.823 6.926 ( -3.680 -2.586 -0.352) 4.512 6.926 ( -3.680 -2.586 0.352) 4.512 7.204 ( -0.225 -1.289 -1.642) 2.099 7.204 ( -0.225 -1.289 1.642) 2.099 7.279 ( -2.830 -0.994 -0.808) 3.106 7.279 ( -2.830 -0.994 0.808) 3.106 8.725 ( 6.032 0.072 -1.504) 6.217 8.725 ( 6.032 0.072 1.504) 6.217 9.124 ( -5.035 0.018 -1.450) 5.240 9.124 ( -5.035 0.018 1.450) 5.240 10.453 ( -0.317 8.239 -1.379) 8.360 10.453 ( -0.317 8.239 1.379) 8.360 10.625 ( -0.661 -3.387 -1.317) 3.694 10.625 ( -0.661 -3.387 1.317) 3.694 12.561 ( 7.552 -0.805 -1.491) 7.740 12.561 ( 7.552 -0.805 1.491) 7.740 12.877 ( -2.386 -0.287 -0.407) 2.438 12.877 ( -2.386 -0.287 0.407) 2.438 15.038 ( 4.126 -1.166 -1.817) 4.656 15.038 ( 4.126 -1.166 1.817) 4.656 15.336 ( -3.237 -2.907 -1.514) 4.606 15.336 ( -3.237 -2.907 1.514) 4.606 20.660 ( 3.692 16.068 -6.036) 17.556 20.660 ( 3.692 16.068 6.036) 17.556 21.356 ( -9.810 -3.130 -4.704) 11.321 21.356 ( -9.810 -3.130 4.704) 11.321 22.848 ( 6.390 8.013 -3.915) 10.971 22.848 ( 6.390 8.013 3.915) 10.971 23.471 ( -4.817 -9.388 -5.991) 12.134 23.471 ( -4.817 -9.388 5.991) 12.134 25.483 ( 3.283 -2.140 -1.459) 4.181 25.483 ( 3.283 -2.140 1.459) 4.181 25.855 ( -7.642 -0.987 -0.823) 7.749 25.855 ( -7.642 -0.987 0.823) 7.749 ======================= Grid point 195 (64/64) ======================= q-point: ( 0.43 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.387 ( 8.193 8.608 -2.866) 12.224 1.387 ( 8.193 8.608 2.867) 12.224 1.627 ( -3.720 -2.475 -2.299) 5.025 1.627 ( -3.720 -2.475 2.299) 5.025 1.851 ( 1.978 -0.764 -0.870) 2.292 1.851 ( 1.978 -0.764 0.870) 2.292 1.966 ( -5.560 -6.415 -1.264) 8.583 1.966 ( -5.560 -6.415 1.264) 8.583 2.654 ( 2.291 4.313 -1.611) 5.143 2.654 ( 2.291 4.313 1.611) 5.143 2.685 ( 0.217 1.706 -0.783) 1.890 2.685 ( 0.217 1.706 0.783) 1.890 3.283 ( 3.985 2.234 -0.763) 4.631 3.283 ( 3.985 2.234 0.763) 4.631 3.345 ( -0.423 -0.129 -0.517) 0.680 3.345 ( -0.423 -0.129 0.517) 0.680 3.605 ( 2.797 8.782 -3.056) 9.710 3.605 ( 2.797 8.782 3.056) 9.710 3.711 ( -4.271 2.200 -1.870) 5.156 3.711 ( -4.271 2.200 1.870) 5.156 3.774 ( 1.987 14.755 -2.776) 15.145 3.774 ( 1.987 14.755 2.776) 15.145 4.001 ( 7.640 3.590 -7.030) 10.986 4.001 ( 7.640 3.590 7.030) 10.986 4.242 ( -5.944 -2.767 -6.358) 9.133 4.242 ( -5.944 -2.767 6.358) 9.133 4.321 ( -1.857 -7.905 -3.500) 8.842 4.321 ( -1.857 -7.905 3.500) 8.842 4.850 ( 3.342 -7.762 -1.620) 8.605 4.850 ( 3.342 -7.762 1.620) 8.605 4.943 ( -4.398 -2.699 -1.856) 5.484 4.943 ( -4.398 -2.699 1.856) 5.484 6.352 ( 3.179 4.468 -0.899) 5.557 6.352 ( 3.179 4.468 0.899) 5.557 6.442 ( -0.876 -0.468 -0.734) 1.236 6.442 ( -0.876 -0.468 0.734) 1.236 6.761 ( 3.385 -2.435 -0.272) 4.178 6.761 ( 3.385 -2.435 0.272) 4.178 6.846 ( -4.015 -2.674 -0.110) 4.825 6.846 ( -4.015 -2.674 0.110) 4.825 7.202 ( 0.049 -0.689 -1.303) 1.475 7.202 ( 0.049 -0.689 1.303) 1.475 7.231 ( -1.572 -1.556 -0.871) 2.377 7.231 ( -1.572 -1.556 0.871) 2.377 8.859 ( 6.879 0.549 -1.413) 7.045 8.859 ( 6.879 0.549 1.413) 7.045 9.006 ( -6.429 -0.237 -1.406) 6.585 9.006 ( -6.429 -0.237 1.406) 6.585 10.449 ( -0.074 9.736 -0.501) 9.749 10.449 ( -0.074 9.736 0.501) 9.749 10.614 ( -0.325 -4.851 -0.568) 4.895 10.614 ( -0.325 -4.851 0.568) 4.895 12.703 ( 6.079 -0.435 -1.227) 6.217 12.703 ( 6.079 -0.435 1.227) 6.217 12.813 ( -3.972 -0.812 -0.755) 4.123 12.813 ( -3.972 -0.812 0.755) 4.123 15.126 ( 3.946 0.558 -1.601) 4.295 15.126 ( 3.946 0.558 1.601) 4.295 15.262 ( -3.512 -4.877 -1.493) 6.192 15.262 ( -3.512 -4.877 1.493) 6.192 20.732 ( 2.669 22.954 -3.178) 23.326 20.732 ( 2.669 22.954 3.178) 23.326 21.193 ( -5.086 -11.316 -2.816) 12.722 21.193 ( -5.086 -11.316 2.816) 12.722 22.952 ( 3.182 16.640 -2.243) 17.089 22.952 ( 3.182 16.640 2.243) 17.089 23.386 ( -2.777 -16.180 -2.986) 16.685 23.386 ( -2.777 -16.180 2.986) 16.685 25.571 ( 5.415 -1.603 -1.119) 5.757 25.571 ( 5.415 -1.603 1.119) 5.757 25.701 ( -7.222 -1.167 -0.817) 7.361 25.701 ( -7.222 -1.167 0.817) 7.361 =================== 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 3/21168 10.0 62.571 69.671 63.065 0.000 0.000 -0.000 3/21168 20.0 20.654 47.196 16.356 0.000 0.000 -0.000 3/21168 30.0 10.407 29.170 8.170 0.000 0.000 -0.000 3/21168 40.0 6.699 20.138 5.372 0.000 0.000 -0.000 3/21168 50.0 4.917 15.292 4.042 0.000 0.000 -0.000 3/21168 60.0 3.890 12.340 3.269 0.000 0.000 -0.000 3/21168 70.0 3.225 10.359 2.760 0.000 0.000 -0.000 3/21168 80.0 2.762 8.939 2.396 0.000 0.000 -0.000 3/21168 90.0 2.420 7.869 2.122 0.000 0.000 -0.000 3/21168 100.0 2.158 7.035 1.908 0.000 0.000 -0.000 3/21168 110.0 1.951 6.367 1.735 0.000 0.000 -0.000 3/21168 120.0 1.783 5.821 1.593 0.000 0.000 -0.000 3/21168 130.0 1.644 5.366 1.474 0.000 0.000 -0.000 3/21168 140.0 1.527 4.982 1.373 0.000 0.000 -0.000 3/21168 150.0 1.427 4.654 1.286 0.000 0.000 -0.000 3/21168 160.0 1.341 4.370 1.211 0.000 0.000 -0.000 3/21168 170.0 1.266 4.122 1.145 0.000 0.000 -0.000 3/21168 180.0 1.200 3.904 1.087 0.000 0.000 -0.000 3/21168 190.0 1.141 3.710 1.035 0.000 0.000 -0.000 3/21168 200.0 1.088 3.537 0.988 0.000 0.000 -0.000 3/21168 210.0 1.040 3.381 0.946 0.000 0.000 -0.000 3/21168 220.0 0.997 3.240 0.908 0.000 0.000 -0.000 3/21168 230.0 0.958 3.111 0.873 0.000 0.000 -0.000 3/21168 240.0 0.922 2.994 0.842 0.000 0.000 -0.000 3/21168 250.0 0.889 2.885 0.812 0.000 0.000 -0.000 3/21168 260.0 0.858 2.785 0.785 0.000 0.000 -0.000 3/21168 270.0 0.829 2.692 0.760 0.000 0.000 -0.000 3/21168 280.0 0.803 2.606 0.736 0.000 0.000 -0.000 3/21168 290.0 0.778 2.525 0.714 0.000 0.000 -0.000 3/21168 300.0 0.755 2.449 0.694 0.000 0.000 -0.000 3/21168 310.0 0.733 2.378 0.674 0.000 0.000 -0.000 3/21168 320.0 0.712 2.311 0.656 0.000 0.000 -0.000 3/21168 330.0 0.693 2.248 0.639 0.000 0.000 -0.000 3/21168 340.0 0.675 2.189 0.623 0.000 0.000 -0.000 3/21168 350.0 0.657 2.132 0.607 0.000 0.000 -0.000 3/21168 360.0 0.641 2.079 0.592 0.000 0.000 -0.000 3/21168 370.0 0.625 2.028 0.578 0.000 0.000 -0.000 3/21168 380.0 0.610 1.980 0.565 0.000 0.000 -0.000 3/21168 390.0 0.596 1.934 0.552 0.000 0.000 -0.000 3/21168 400.0 0.583 1.890 0.540 0.000 0.000 -0.000 3/21168 410.0 0.570 1.847 0.529 0.000 0.000 -0.000 3/21168 420.0 0.557 1.807 0.518 0.000 0.000 -0.000 3/21168 430.0 0.545 1.769 0.507 0.000 0.000 -0.000 3/21168 440.0 0.534 1.732 0.497 0.000 0.000 -0.000 3/21168 450.0 0.523 1.697 0.487 0.000 0.000 -0.000 3/21168 460.0 0.513 1.663 0.477 0.000 0.000 -0.000 3/21168 470.0 0.503 1.630 0.468 0.000 0.000 -0.000 3/21168 480.0 0.493 1.598 0.460 0.000 0.000 -0.000 3/21168 490.0 0.484 1.568 0.451 0.000 0.000 -0.000 3/21168 500.0 0.475 1.539 0.443 0.000 0.000 -0.000 3/21168 510.0 0.466 1.511 0.435 0.000 0.000 -0.000 3/21168 520.0 0.458 1.484 0.428 0.000 0.000 -0.000 3/21168 530.0 0.450 1.458 0.420 0.000 0.000 -0.000 3/21168 540.0 0.442 1.433 0.413 0.000 0.000 -0.000 3/21168 550.0 0.434 1.408 0.406 0.000 0.000 -0.000 3/21168 560.0 0.427 1.385 0.400 0.000 0.000 -0.000 3/21168 570.0 0.420 1.362 0.393 0.000 0.000 -0.000 3/21168 580.0 0.413 1.340 0.387 0.000 0.000 -0.000 3/21168 590.0 0.407 1.318 0.381 0.000 0.000 -0.000 3/21168 600.0 0.400 1.298 0.375 0.000 0.000 -0.000 3/21168 610.0 0.394 1.278 0.369 0.000 0.000 -0.000 3/21168 620.0 0.388 1.258 0.364 0.000 0.000 -0.000 3/21168 630.0 0.382 1.239 0.359 0.000 0.000 -0.000 3/21168 640.0 0.377 1.221 0.353 0.000 0.000 -0.000 3/21168 650.0 0.371 1.203 0.348 0.000 0.000 -0.000 3/21168 660.0 0.366 1.186 0.343 0.000 0.000 -0.000 3/21168 670.0 0.360 1.169 0.339 0.000 0.000 -0.000 3/21168 680.0 0.355 1.152 0.334 0.000 0.000 -0.000 3/21168 690.0 0.351 1.136 0.329 0.000 0.000 -0.000 3/21168 700.0 0.346 1.121 0.325 0.000 0.000 -0.000 3/21168 710.0 0.341 1.106 0.321 0.000 0.000 -0.000 3/21168 720.0 0.337 1.091 0.317 0.000 0.000 -0.000 3/21168 730.0 0.332 1.077 0.312 0.000 0.000 -0.000 3/21168 740.0 0.328 1.063 0.308 0.000 0.000 -0.000 3/21168 750.0 0.324 1.049 0.305 0.000 0.000 -0.000 3/21168 760.0 0.320 1.036 0.301 0.000 0.000 -0.000 3/21168 770.0 0.316 1.023 0.297 0.000 0.000 -0.000 3/21168 780.0 0.312 1.010 0.294 0.000 0.000 -0.000 3/21168 790.0 0.308 0.998 0.290 0.000 0.000 -0.000 3/21168 800.0 0.304 0.986 0.287 0.000 0.000 -0.000 3/21168 810.0 0.301 0.974 0.283 0.000 0.000 -0.000 3/21168 820.0 0.297 0.963 0.280 0.000 0.000 -0.000 3/21168 830.0 0.294 0.952 0.277 0.000 0.000 -0.000 3/21168 840.0 0.290 0.941 0.274 0.000 0.000 -0.000 3/21168 850.0 0.287 0.930 0.270 0.000 0.000 -0.000 3/21168 860.0 0.284 0.920 0.267 0.000 0.000 -0.000 3/21168 870.0 0.281 0.909 0.265 0.000 0.000 -0.000 3/21168 880.0 0.277 0.899 0.262 0.000 0.000 -0.000 3/21168 890.0 0.274 0.890 0.259 0.000 0.000 -0.000 3/21168 900.0 0.271 0.880 0.256 0.000 0.000 -0.000 3/21168 910.0 0.269 0.871 0.253 0.000 0.000 -0.000 3/21168 920.0 0.266 0.861 0.251 0.000 0.000 -0.000 3/21168 930.0 0.263 0.852 0.248 0.000 0.000 -0.000 3/21168 940.0 0.260 0.844 0.246 0.000 0.000 -0.000 3/21168 950.0 0.258 0.835 0.243 0.000 0.000 -0.000 3/21168 960.0 0.255 0.827 0.241 0.000 0.000 -0.000 3/21168 970.0 0.252 0.818 0.238 0.000 0.000 -0.000 3/21168 980.0 0.250 0.810 0.236 0.000 0.000 -0.000 3/21168 990.0 0.247 0.802 0.234 0.000 0.000 -0.000 3/21168 1000.0 0.245 0.794 0.231 0.000 0.000 -0.000 3/21168 Thermal conductivity related properties were written into "kappa-m776.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:21:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|