----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:55:33]------------------------- 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 7.229013239999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.087574679999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.951529269999998 Atomic positions (fractional): *1 Sm 0.60749984574298 0.25000000000000 0.53962154525975 150.360 2 Sm 0.89250015425702 0.75000000000000 0.03962154525975 150.360 3 Sm 0.39250015425702 0.75000000000000 0.46037845474025 150.360 4 Sm 0.10749984574298 0.25000000000000 0.96037845474025 150.360 *5 Se 0.29419042306322 0.75000000000000 0.86914928942193 78.960 6 Se 0.20580957693678 0.25000000000000 0.36914928942193 78.960 7 Se 0.79419042306322 0.75000000000000 0.63085071057807 78.960 8 Se 0.70580957693678 0.25000000000000 0.13085071057807 78.960 *9 Cl 0.04899745927168 0.75000000000000 0.32211502022625 35.453 10 Cl 0.45100254072832 0.25000000000000 0.82211502022625 35.453 11 Cl 0.95100254072832 0.25000000000000 0.67788497977375 35.453 12 Cl 0.54899745927168 0.75000000000000 0.17788497977375 35.453 *13 O 0.35392826816112 0.42596303420404 0.43394210395020 15.999 14 O 0.64607173183888 0.57403696579596 0.56605789604980 15.999 *15 O 0.25160453924093 0.25000000000000 0.18393589092325 15.999 16 O 0.74839546075908 0.75000000000000 0.81606410907675 15.999 17 O 0.14607173183888 0.57403696579596 0.93394210395020 15.999 18 O 0.64607173183888 0.92596303420404 0.56605789604980 15.999 19 O 0.85392826816112 0.07403696579596 0.06605789604980 15.999 20 O 0.24839546075908 0.75000000000000 0.68393589092325 15.999 21 O 0.14607173183888 0.92596303420404 0.93394210395020 15.999 22 O 0.35392826816112 0.07403696579596 0.43394210395020 15.999 23 O 0.85392826816112 0.42596303420404 0.06605789604980 15.999 24 O 0.75160453924092 0.25000000000000 0.31606410907675 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.229013239999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.087574679999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.951529269999998 Atomic positions (fractional): *1 Sm 0.60749984574298 0.25000000000000 0.53962154525975 150.360 > 1 2 Sm 0.89250015425702 0.75000000000000 0.03962154525975 150.360 > 2 3 Sm 0.39250015425702 0.75000000000000 0.46037845474025 150.360 > 3 4 Sm 0.10749984574298 0.25000000000000 0.96037845474025 150.360 > 4 *5 Se 0.29419042306322 0.75000000000000 0.86914928942193 78.960 > 5 6 Se 0.20580957693678 0.25000000000000 0.36914928942193 78.960 > 6 7 Se 0.79419042306322 0.75000000000000 0.63085071057807 78.960 > 7 8 Se 0.70580957693678 0.25000000000000 0.13085071057807 78.960 > 8 *9 Cl 0.04899745927168 0.75000000000000 0.32211502022625 35.453 > 9 10 Cl 0.45100254072832 0.25000000000000 0.82211502022625 35.453 > 10 11 Cl 0.95100254072832 0.25000000000000 0.67788497977375 35.453 > 11 12 Cl 0.54899745927168 0.75000000000000 0.17788497977375 35.453 > 12 *13 O 0.35392826816112 0.42596303420404 0.43394210395020 15.999 > 13 14 O 0.64607173183888 0.57403696579596 0.56605789604980 15.999 > 14 *15 O 0.25160453924093 0.25000000000000 0.18393589092325 15.999 > 15 16 O 0.74839546075908 0.75000000000000 0.81606410907675 15.999 > 16 17 O 0.14607173183888 0.57403696579596 0.93394210395020 15.999 > 17 18 O 0.64607173183888 0.92596303420404 0.56605789604980 15.999 > 18 19 O 0.85392826816112 0.07403696579596 0.06605789604980 15.999 > 19 20 O 0.24839546075908 0.75000000000000 0.68393589092325 15.999 > 20 21 O 0.14607173183888 0.92596303420404 0.93394210395020 15.999 > 21 22 O 0.35392826816112 0.07403696579596 0.43394210395020 15.999 > 22 23 O 0.85392826816112 0.42596303420404 0.06605789604980 15.999 > 23 24 O 0.75160453924092 0.25000000000000 0.31606410907675 15.999 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.458026479999997 0.000000000000000 0.000000000000000 b 0.000000000000000 14.175149359999997 0.000000000000000 c 0.000000000000000 0.000000000000000 8.951529269999998 Atomic positions (fractional): *1 Sm 0.30374992287149 0.12500000000000 0.53962154525975 150.360 > 1 2 Sm 0.80374992287149 0.12500000000000 0.53962154525975 150.360 > 1 3 Sm 0.30374992287149 0.62500000000000 0.53962154525975 150.360 > 1 4 Sm 0.80374992287149 0.62500000000000 0.53962154525975 150.360 > 1 5 Sm 0.44625007712851 0.37500000000000 0.03962154525975 150.360 > 2 6 Sm 0.94625007712851 0.37500000000000 0.03962154525975 150.360 > 2 7 Sm 0.44625007712851 0.87500000000000 0.03962154525975 150.360 > 2 8 Sm 0.94625007712851 0.87500000000000 0.03962154525975 150.360 > 2 9 Sm 0.19625007712851 0.37500000000000 0.46037845474025 150.360 > 3 10 Sm 0.69625007712851 0.37500000000000 0.46037845474025 150.360 > 3 11 Sm 0.19625007712851 0.87500000000000 0.46037845474025 150.360 > 3 12 Sm 0.69625007712851 0.87500000000000 0.46037845474025 150.360 > 3 13 Sm 0.05374992287149 0.12500000000000 0.96037845474025 150.360 > 4 14 Sm 0.55374992287149 0.12500000000000 0.96037845474025 150.360 > 4 15 Sm 0.05374992287149 0.62500000000000 0.96037845474025 150.360 > 4 16 Sm 0.55374992287149 0.62500000000000 0.96037845474025 150.360 > 4 *17 Se 0.14709521153161 0.37500000000000 0.86914928942193 78.960 > 5 18 Se 0.64709521153161 0.37500000000000 0.86914928942193 78.960 > 5 19 Se 0.14709521153161 0.87500000000000 0.86914928942193 78.960 > 5 20 Se 0.64709521153161 0.87500000000000 0.86914928942193 78.960 > 5 21 Se 0.10290478846839 0.12500000000000 0.36914928942193 78.960 > 6 22 Se 0.60290478846839 0.12500000000000 0.36914928942193 78.960 > 6 23 Se 0.10290478846839 0.62500000000000 0.36914928942193 78.960 > 6 24 Se 0.60290478846839 0.62500000000000 0.36914928942193 78.960 > 6 25 Se 0.39709521153161 0.37500000000000 0.63085071057807 78.960 > 7 26 Se 0.89709521153161 0.37500000000000 0.63085071057807 78.960 > 7 27 Se 0.39709521153161 0.87500000000000 0.63085071057807 78.960 > 7 28 Se 0.89709521153161 0.87500000000000 0.63085071057807 78.960 > 7 29 Se 0.35290478846839 0.12500000000000 0.13085071057807 78.960 > 8 30 Se 0.85290478846839 0.12500000000000 0.13085071057807 78.960 > 8 31 Se 0.35290478846839 0.62500000000000 0.13085071057807 78.960 > 8 32 Se 0.85290478846839 0.62500000000000 0.13085071057807 78.960 > 8 *33 Cl 0.02449872963584 0.37500000000000 0.32211502022625 35.453 > 9 34 Cl 0.52449872963584 0.37500000000000 0.32211502022625 35.453 > 9 35 Cl 0.02449872963584 0.87500000000000 0.32211502022625 35.453 > 9 36 Cl 0.52449872963584 0.87500000000000 0.32211502022625 35.453 > 9 37 Cl 0.22550127036416 0.12500000000000 0.82211502022625 35.453 > 10 38 Cl 0.72550127036416 0.12500000000000 0.82211502022625 35.453 > 10 39 Cl 0.22550127036416 0.62500000000000 0.82211502022625 35.453 > 10 40 Cl 0.72550127036416 0.62500000000000 0.82211502022625 35.453 > 10 41 Cl 0.47550127036416 0.12500000000000 0.67788497977375 35.453 > 11 42 Cl 0.97550127036416 0.12500000000000 0.67788497977375 35.453 > 11 43 Cl 0.47550127036416 0.62500000000000 0.67788497977375 35.453 > 11 44 Cl 0.97550127036416 0.62500000000000 0.67788497977375 35.453 > 11 45 Cl 0.27449872963584 0.37500000000000 0.17788497977375 35.453 > 12 46 Cl 0.77449872963584 0.37500000000000 0.17788497977375 35.453 > 12 47 Cl 0.27449872963584 0.87500000000000 0.17788497977375 35.453 > 12 48 Cl 0.77449872963584 0.87500000000000 0.17788497977375 35.453 > 12 *49 O 0.17696413408056 0.21298151710202 0.43394210395020 15.999 > 13 50 O 0.67696413408056 0.21298151710202 0.43394210395020 15.999 > 13 51 O 0.17696413408056 0.71298151710202 0.43394210395020 15.999 > 13 52 O 0.67696413408056 0.71298151710202 0.43394210395020 15.999 > 13 53 O 0.32303586591944 0.28701848289798 0.56605789604980 15.999 > 14 54 O 0.82303586591944 0.28701848289798 0.56605789604980 15.999 > 14 55 O 0.32303586591944 0.78701848289798 0.56605789604980 15.999 > 14 56 O 0.82303586591944 0.78701848289798 0.56605789604980 15.999 > 14 *57 O 0.12580226962046 0.12500000000000 0.18393589092325 15.999 > 15 58 O 0.62580226962046 0.12500000000000 0.18393589092325 15.999 > 15 59 O 0.12580226962046 0.62500000000000 0.18393589092325 15.999 > 15 60 O 0.62580226962046 0.62500000000000 0.18393589092325 15.999 > 15 61 O 0.37419773037954 0.37500000000000 0.81606410907675 15.999 > 16 62 O 0.87419773037954 0.37500000000000 0.81606410907675 15.999 > 16 63 O 0.37419773037954 0.87500000000000 0.81606410907675 15.999 > 16 64 O 0.87419773037954 0.87500000000000 0.81606410907675 15.999 > 16 65 O 0.07303586591944 0.28701848289798 0.93394210395020 15.999 > 17 66 O 0.57303586591944 0.28701848289798 0.93394210395020 15.999 > 17 67 O 0.07303586591944 0.78701848289798 0.93394210395020 15.999 > 17 68 O 0.57303586591944 0.78701848289798 0.93394210395020 15.999 > 17 69 O 0.32303586591944 0.46298151710202 0.56605789604980 15.999 > 18 70 O 0.82303586591944 0.46298151710202 0.56605789604980 15.999 > 18 71 O 0.32303586591944 0.96298151710202 0.56605789604980 15.999 > 18 72 O 0.82303586591944 0.96298151710202 0.56605789604980 15.999 > 18 73 O 0.42696413408056 0.03701848289798 0.06605789604980 15.999 > 19 74 O 0.92696413408056 0.03701848289798 0.06605789604980 15.999 > 19 75 O 0.42696413408056 0.53701848289798 0.06605789604980 15.999 > 19 76 O 0.92696413408056 0.53701848289798 0.06605789604980 15.999 > 19 77 O 0.12419773037954 0.37500000000000 0.68393589092325 15.999 > 20 78 O 0.62419773037954 0.37500000000000 0.68393589092325 15.999 > 20 79 O 0.12419773037954 0.87500000000000 0.68393589092325 15.999 > 20 80 O 0.62419773037954 0.87500000000000 0.68393589092325 15.999 > 20 81 O 0.07303586591944 0.46298151710202 0.93394210395020 15.999 > 21 82 O 0.57303586591944 0.46298151710202 0.93394210395020 15.999 > 21 83 O 0.07303586591944 0.96298151710202 0.93394210395020 15.999 > 21 84 O 0.57303586591944 0.96298151710202 0.93394210395020 15.999 > 21 85 O 0.17696413408056 0.03701848289798 0.43394210395020 15.999 > 22 86 O 0.67696413408056 0.03701848289798 0.43394210395020 15.999 > 22 87 O 0.17696413408056 0.53701848289798 0.43394210395020 15.999 > 22 88 O 0.67696413408056 0.53701848289798 0.43394210395020 15.999 > 22 89 O 0.42696413408056 0.21298151710202 0.06605789604980 15.999 > 23 90 O 0.92696413408056 0.21298151710202 0.06605789604980 15.999 > 23 91 O 0.42696413408056 0.71298151710202 0.06605789604980 15.999 > 23 92 O 0.92696413408056 0.71298151710202 0.06605789604980 15.999 > 23 93 O 0.37580226962046 0.12500000000000 0.31606410907675 15.999 > 24 94 O 0.87580226962046 0.12500000000000 0.31606410907675 15.999 > 24 95 O 0.37580226962046 0.62500000000000 0.31606410907675 15.999 > 24 96 O 0.87580226962046 0.62500000000000 0.31606410907675 15.999 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2674651 0.0000000 0.0000000 0.0000000 3.4384661 0.0000000 0.0000000 0.0000000 3.7472495 -------------------------- Born effective charges -------------------------- 1 Sm 3.8672252 -0.0000000 -0.2438509 -0.0000000 4.3063237 0.0000000 -0.0312450 0.0000000 4.5465062 2 Sm 3.8672252 -0.0000000 0.2438509 -0.0000000 4.3063237 0.0000000 0.0312450 0.0000000 4.5465062 3 Sm 3.8672252 -0.0000000 -0.2438509 -0.0000000 4.3063237 0.0000000 -0.0312450 0.0000000 4.5465062 4 Sm 3.8672252 -0.0000000 0.2438509 -0.0000000 4.3063237 0.0000000 0.0312450 0.0000000 4.5465062 5 Se 2.2582029 -0.0000000 -0.7190602 -0.0000000 3.0178095 0.0000000 -0.5177578 0.0000000 3.6140689 6 Se 2.2582029 -0.0000000 0.7190602 -0.0000000 3.0178095 0.0000000 0.5177578 0.0000000 3.6140689 7 Se 2.2582029 -0.0000000 0.7190602 -0.0000000 3.0178095 0.0000000 0.5177578 0.0000000 3.6140689 8 Se 2.2582029 -0.0000000 -0.7190602 -0.0000000 3.0178095 0.0000000 -0.5177578 0.0000000 3.6140689 9 Cl -1.5166488 -0.0000000 -0.5506780 -0.0000000 -0.7530773 0.0000000 -0.6058252 0.0000000 -1.7188796 10 Cl -1.5166488 -0.0000000 0.5506780 -0.0000000 -0.7530773 0.0000000 0.6058252 0.0000000 -1.7188796 11 Cl -1.5166488 -0.0000000 -0.5506780 -0.0000000 -0.7530773 0.0000000 -0.6058252 0.0000000 -1.7188796 12 Cl -1.5166488 -0.0000000 0.5506780 -0.0000000 -0.7530773 0.0000000 0.6058252 0.0000000 -1.7188796 13 O -1.7491099 -0.2430520 -0.4159017 -0.8017020 -2.8973357 -0.3473844 -0.8717085 -0.5692814 -1.2895094 14 O -1.7491099 -0.2430520 -0.4159017 -0.8017020 -2.8973357 -0.3473844 -0.8717085 -0.5692814 -1.2895094 15 O -1.1105596 -0.0000000 -0.9888216 -0.0000000 -0.7763845 0.0000000 -0.0806238 0.0000000 -3.8626768 16 O -1.1105596 -0.0000000 -0.9888216 -0.0000000 -0.7763845 0.0000000 -0.0806238 0.0000000 -3.8626768 17 O -1.7491099 -0.2430520 0.4159017 -0.8017020 -2.8973357 0.3473844 0.8717085 0.5692814 -1.2895094 18 O -1.7491099 0.2430520 -0.4159017 0.8017020 -2.8973357 0.3473844 -0.8717085 0.5692814 -1.2895094 19 O -1.7491099 0.2430520 0.4159017 0.8017020 -2.8973357 -0.3473844 0.8717085 -0.5692814 -1.2895094 20 O -1.1105596 -0.0000000 0.9888216 -0.0000000 -0.7763845 0.0000000 0.0806238 0.0000000 -3.8626768 21 O -1.7491099 0.2430520 0.4159017 0.8017020 -2.8973357 -0.3473844 0.8717085 -0.5692814 -1.2895094 22 O -1.7491099 0.2430520 -0.4159017 0.8017020 -2.8973357 0.3473844 -0.8717085 0.5692814 -1.2895094 23 O -1.7491099 -0.2430520 0.4159017 -0.8017020 -2.8973357 0.3473844 0.8717085 0.5692814 -1.2895094 24 O -1.1105596 -0.0000000 0.9888216 -0.0000000 -0.7763845 0.0000000 0.0806238 0.0000000 -3.8626768 ---------------------------------------------------------------------------- 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: 0.285 Solver_block: 200 / 400 - Time: 0.270 Solver_block: 300 / 400 - Time: 0.266 Solver_block: 400 / 400 - Time: 0.267 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.112 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) 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 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 10:55:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:55:47]------------------------- 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 7.229013239999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.087574679999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.951529269999998 Atomic positions (fractional): 1 Sm 0.60749984574298 0.25000000000000 0.53962154525975 150.360 2 Sm 0.89250015425702 0.75000000000000 0.03962154525975 150.360 3 Sm 0.39250015425702 0.75000000000000 0.46037845474025 150.360 4 Sm 0.10749984574298 0.25000000000000 0.96037845474025 150.360 5 Se 0.29419042306322 0.75000000000000 0.86914928942193 78.960 6 Se 0.20580957693678 0.25000000000000 0.36914928942193 78.960 7 Se 0.79419042306322 0.75000000000000 0.63085071057807 78.960 8 Se 0.70580957693678 0.25000000000000 0.13085071057807 78.960 9 Cl 0.04899745927168 0.75000000000000 0.32211502022625 35.453 10 Cl 0.45100254072832 0.25000000000000 0.82211502022625 35.453 11 Cl 0.95100254072832 0.25000000000000 0.67788497977375 35.453 12 Cl 0.54899745927168 0.75000000000000 0.17788497977375 35.453 13 O 0.35392826816112 0.42596303420404 0.43394210395020 15.999 14 O 0.64607173183888 0.57403696579596 0.56605789604980 15.999 15 O 0.25160453924093 0.25000000000000 0.18393589092325 15.999 16 O 0.74839546075908 0.75000000000000 0.81606410907675 15.999 17 O 0.14607173183888 0.57403696579596 0.93394210395020 15.999 18 O 0.64607173183888 0.92596303420404 0.56605789604980 15.999 19 O 0.85392826816112 0.07403696579596 0.06605789604980 15.999 20 O 0.24839546075908 0.75000000000000 0.68393589092325 15.999 21 O 0.14607173183888 0.92596303420404 0.93394210395020 15.999 22 O 0.35392826816112 0.07403696579596 0.43394210395020 15.999 23 O 0.85392826816112 0.42596303420404 0.06605789604980 15.999 24 O 0.75160453924092 0.25000000000000 0.31606410907675 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.458026479999997 0.000000000000000 0.000000000000000 b 0.000000000000000 14.175149359999997 0.000000000000000 c 0.000000000000000 0.000000000000000 8.951529269999998 Atomic positions (fractional): 1 Sm 0.30374992287149 0.12500000000000 0.53962154525975 150.360 > 1 2 Sm 0.80374992287149 0.12500000000000 0.53962154525975 150.360 > 1 3 Sm 0.30374992287149 0.62500000000000 0.53962154525975 150.360 > 1 4 Sm 0.80374992287149 0.62500000000000 0.53962154525975 150.360 > 1 5 Sm 0.44625007712851 0.37500000000000 0.03962154525975 150.360 > 5 6 Sm 0.94625007712851 0.37500000000000 0.03962154525975 150.360 > 5 7 Sm 0.44625007712851 0.87500000000000 0.03962154525975 150.360 > 5 8 Sm 0.94625007712851 0.87500000000000 0.03962154525975 150.360 > 5 9 Sm 0.19625007712851 0.37500000000000 0.46037845474025 150.360 > 9 10 Sm 0.69625007712851 0.37500000000000 0.46037845474025 150.360 > 9 11 Sm 0.19625007712851 0.87500000000000 0.46037845474025 150.360 > 9 12 Sm 0.69625007712851 0.87500000000000 0.46037845474025 150.360 > 9 13 Sm 0.05374992287149 0.12500000000000 0.96037845474025 150.360 > 13 14 Sm 0.55374992287149 0.12500000000000 0.96037845474025 150.360 > 13 15 Sm 0.05374992287149 0.62500000000000 0.96037845474025 150.360 > 13 16 Sm 0.55374992287149 0.62500000000000 0.96037845474025 150.360 > 13 17 Se 0.14709521153161 0.37500000000000 0.86914928942193 78.960 > 17 18 Se 0.64709521153161 0.37500000000000 0.86914928942193 78.960 > 17 19 Se 0.14709521153161 0.87500000000000 0.86914928942193 78.960 > 17 20 Se 0.64709521153161 0.87500000000000 0.86914928942193 78.960 > 17 21 Se 0.10290478846839 0.12500000000000 0.36914928942193 78.960 > 21 22 Se 0.60290478846839 0.12500000000000 0.36914928942193 78.960 > 21 23 Se 0.10290478846839 0.62500000000000 0.36914928942193 78.960 > 21 24 Se 0.60290478846839 0.62500000000000 0.36914928942193 78.960 > 21 25 Se 0.39709521153161 0.37500000000000 0.63085071057807 78.960 > 25 26 Se 0.89709521153161 0.37500000000000 0.63085071057807 78.960 > 25 27 Se 0.39709521153161 0.87500000000000 0.63085071057807 78.960 > 25 28 Se 0.89709521153161 0.87500000000000 0.63085071057807 78.960 > 25 29 Se 0.35290478846839 0.12500000000000 0.13085071057807 78.960 > 29 30 Se 0.85290478846839 0.12500000000000 0.13085071057807 78.960 > 29 31 Se 0.35290478846839 0.62500000000000 0.13085071057807 78.960 > 29 32 Se 0.85290478846839 0.62500000000000 0.13085071057807 78.960 > 29 33 Cl 0.02449872963584 0.37500000000000 0.32211502022625 35.453 > 33 34 Cl 0.52449872963584 0.37500000000000 0.32211502022625 35.453 > 33 35 Cl 0.02449872963584 0.87500000000000 0.32211502022625 35.453 > 33 36 Cl 0.52449872963584 0.87500000000000 0.32211502022625 35.453 > 33 37 Cl 0.22550127036416 0.12500000000000 0.82211502022625 35.453 > 37 38 Cl 0.72550127036416 0.12500000000000 0.82211502022625 35.453 > 37 39 Cl 0.22550127036416 0.62500000000000 0.82211502022625 35.453 > 37 40 Cl 0.72550127036416 0.62500000000000 0.82211502022625 35.453 > 37 41 Cl 0.47550127036416 0.12500000000000 0.67788497977375 35.453 > 41 42 Cl 0.97550127036416 0.12500000000000 0.67788497977375 35.453 > 41 43 Cl 0.47550127036416 0.62500000000000 0.67788497977375 35.453 > 41 44 Cl 0.97550127036416 0.62500000000000 0.67788497977375 35.453 > 41 45 Cl 0.27449872963584 0.37500000000000 0.17788497977375 35.453 > 45 46 Cl 0.77449872963584 0.37500000000000 0.17788497977375 35.453 > 45 47 Cl 0.27449872963584 0.87500000000000 0.17788497977375 35.453 > 45 48 Cl 0.77449872963584 0.87500000000000 0.17788497977375 35.453 > 45 49 O 0.17696413408056 0.21298151710202 0.43394210395020 15.999 > 49 50 O 0.67696413408056 0.21298151710202 0.43394210395020 15.999 > 49 51 O 0.17696413408056 0.71298151710202 0.43394210395020 15.999 > 49 52 O 0.67696413408056 0.71298151710202 0.43394210395020 15.999 > 49 53 O 0.32303586591944 0.28701848289798 0.56605789604980 15.999 > 53 54 O 0.82303586591944 0.28701848289798 0.56605789604980 15.999 > 53 55 O 0.32303586591944 0.78701848289798 0.56605789604980 15.999 > 53 56 O 0.82303586591944 0.78701848289798 0.56605789604980 15.999 > 53 57 O 0.12580226962046 0.12500000000000 0.18393589092325 15.999 > 57 58 O 0.62580226962046 0.12500000000000 0.18393589092325 15.999 > 57 59 O 0.12580226962046 0.62500000000000 0.18393589092325 15.999 > 57 60 O 0.62580226962046 0.62500000000000 0.18393589092325 15.999 > 57 61 O 0.37419773037954 0.37500000000000 0.81606410907675 15.999 > 61 62 O 0.87419773037954 0.37500000000000 0.81606410907675 15.999 > 61 63 O 0.37419773037954 0.87500000000000 0.81606410907675 15.999 > 61 64 O 0.87419773037954 0.87500000000000 0.81606410907675 15.999 > 61 65 O 0.07303586591944 0.28701848289798 0.93394210395020 15.999 > 65 66 O 0.57303586591944 0.28701848289798 0.93394210395020 15.999 > 65 67 O 0.07303586591944 0.78701848289798 0.93394210395020 15.999 > 65 68 O 0.57303586591944 0.78701848289798 0.93394210395020 15.999 > 65 69 O 0.32303586591944 0.46298151710202 0.56605789604980 15.999 > 69 70 O 0.82303586591944 0.46298151710202 0.56605789604980 15.999 > 69 71 O 0.32303586591944 0.96298151710202 0.56605789604980 15.999 > 69 72 O 0.82303586591944 0.96298151710202 0.56605789604980 15.999 > 69 73 O 0.42696413408056 0.03701848289798 0.06605789604980 15.999 > 73 74 O 0.92696413408056 0.03701848289798 0.06605789604980 15.999 > 73 75 O 0.42696413408056 0.53701848289798 0.06605789604980 15.999 > 73 76 O 0.92696413408056 0.53701848289798 0.06605789604980 15.999 > 73 77 O 0.12419773037954 0.37500000000000 0.68393589092325 15.999 > 77 78 O 0.62419773037954 0.37500000000000 0.68393589092325 15.999 > 77 79 O 0.12419773037954 0.87500000000000 0.68393589092325 15.999 > 77 80 O 0.62419773037954 0.87500000000000 0.68393589092325 15.999 > 77 81 O 0.07303586591944 0.46298151710202 0.93394210395020 15.999 > 81 82 O 0.57303586591944 0.46298151710202 0.93394210395020 15.999 > 81 83 O 0.07303586591944 0.96298151710202 0.93394210395020 15.999 > 81 84 O 0.57303586591944 0.96298151710202 0.93394210395020 15.999 > 81 85 O 0.17696413408056 0.03701848289798 0.43394210395020 15.999 > 85 86 O 0.67696413408056 0.03701848289798 0.43394210395020 15.999 > 85 87 O 0.17696413408056 0.53701848289798 0.43394210395020 15.999 > 85 88 O 0.67696413408056 0.53701848289798 0.43394210395020 15.999 > 85 89 O 0.42696413408056 0.21298151710202 0.06605789604980 15.999 > 89 90 O 0.92696413408056 0.21298151710202 0.06605789604980 15.999 > 89 91 O 0.42696413408056 0.71298151710202 0.06605789604980 15.999 > 89 92 O 0.92696413408056 0.71298151710202 0.06605789604980 15.999 > 89 93 O 0.37580226962046 0.12500000000000 0.31606410907675 15.999 > 93 94 O 0.87580226962046 0.12500000000000 0.31606410907675 15.999 > 93 95 O 0.37580226962046 0.62500000000000 0.31606410907675 15.999 > 93 96 O 0.87580226962046 0.62500000000000 0.31606410907675 15.999 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2674651 0.0000000 0.0000000 0.0000000 3.4384661 0.0000000 0.0000000 0.0000000 3.7472495 -------------------------- Born effective charges -------------------------- 1 Sm 3.8672252 -0.0000000 -0.2438509 -0.0000000 4.3063237 0.0000000 -0.0312450 0.0000000 4.5465062 2 Sm 3.8672252 -0.0000000 0.2438509 -0.0000000 4.3063237 0.0000000 0.0312450 0.0000000 4.5465062 3 Sm 3.8672252 -0.0000000 -0.2438509 -0.0000000 4.3063237 0.0000000 -0.0312450 0.0000000 4.5465062 4 Sm 3.8672252 -0.0000000 0.2438509 -0.0000000 4.3063237 0.0000000 0.0312450 0.0000000 4.5465062 5 Se 2.2582029 -0.0000000 -0.7190602 -0.0000000 3.0178095 0.0000000 -0.5177578 0.0000000 3.6140689 6 Se 2.2582029 -0.0000000 0.7190602 -0.0000000 3.0178095 0.0000000 0.5177578 0.0000000 3.6140689 7 Se 2.2582029 -0.0000000 0.7190602 -0.0000000 3.0178095 0.0000000 0.5177578 0.0000000 3.6140689 8 Se 2.2582029 -0.0000000 -0.7190602 -0.0000000 3.0178095 0.0000000 -0.5177578 0.0000000 3.6140689 9 Cl -1.5166488 -0.0000000 -0.5506780 -0.0000000 -0.7530773 0.0000000 -0.6058252 0.0000000 -1.7188796 10 Cl -1.5166488 -0.0000000 0.5506780 -0.0000000 -0.7530773 0.0000000 0.6058252 0.0000000 -1.7188796 11 Cl -1.5166488 -0.0000000 -0.5506780 -0.0000000 -0.7530773 0.0000000 -0.6058252 0.0000000 -1.7188796 12 Cl -1.5166488 -0.0000000 0.5506780 -0.0000000 -0.7530773 0.0000000 0.6058252 0.0000000 -1.7188796 13 O -1.7491099 -0.2430520 -0.4159017 -0.8017020 -2.8973357 -0.3473844 -0.8717085 -0.5692814 -1.2895094 14 O -1.7491099 -0.2430520 -0.4159017 -0.8017020 -2.8973357 -0.3473844 -0.8717085 -0.5692814 -1.2895094 15 O -1.1105596 -0.0000000 -0.9888216 -0.0000000 -0.7763845 0.0000000 -0.0806238 0.0000000 -3.8626768 16 O -1.1105596 -0.0000000 -0.9888216 -0.0000000 -0.7763845 0.0000000 -0.0806238 0.0000000 -3.8626768 17 O -1.7491099 -0.2430520 0.4159017 -0.8017020 -2.8973357 0.3473844 0.8717085 0.5692814 -1.2895094 18 O -1.7491099 0.2430520 -0.4159017 0.8017020 -2.8973357 0.3473844 -0.8717085 0.5692814 -1.2895094 19 O -1.7491099 0.2430520 0.4159017 0.8017020 -2.8973357 -0.3473844 0.8717085 -0.5692814 -1.2895094 20 O -1.1105596 -0.0000000 0.9888216 -0.0000000 -0.7763845 0.0000000 0.0806238 0.0000000 -3.8626768 21 O -1.7491099 0.2430520 0.4159017 0.8017020 -2.8973357 -0.3473844 0.8717085 -0.5692814 -1.2895094 22 O -1.7491099 0.2430520 -0.4159017 0.8017020 -2.8973357 0.3473844 -0.8717085 0.5692814 -1.2895094 23 O -1.7491099 -0.2430520 0.4159017 -0.8017020 -2.8973357 0.3473844 0.8717085 0.5692814 -1.2895094 24 O -1.1105596 -0.0000000 0.9888216 -0.0000000 -0.7763845 0.0000000 0.0806238 0.0000000 -3.8626768 ---------------------------------------------------------------------------- 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[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000011 (xxx) 0.00000011 (xxx) 0.00000011 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000002 (xz) 0.00000002 (xz) 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 10:55:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:56:00]------------------------- 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 7.229013239999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.087574679999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.951529269999998 Atomic positions (fractional): 1 Sm 0.60749984574298 0.25000000000000 0.53962154525975 150.360 2 Sm 0.89250015425702 0.75000000000000 0.03962154525975 150.360 3 Sm 0.39250015425702 0.75000000000000 0.46037845474025 150.360 4 Sm 0.10749984574298 0.25000000000000 0.96037845474025 150.360 5 Se 0.29419042306322 0.75000000000000 0.86914928942193 78.960 6 Se 0.20580957693678 0.25000000000000 0.36914928942193 78.960 7 Se 0.79419042306322 0.75000000000000 0.63085071057807 78.960 8 Se 0.70580957693678 0.25000000000000 0.13085071057807 78.960 9 Cl 0.04899745927168 0.75000000000000 0.32211502022625 35.453 10 Cl 0.45100254072832 0.25000000000000 0.82211502022625 35.453 11 Cl 0.95100254072832 0.25000000000000 0.67788497977375 35.453 12 Cl 0.54899745927168 0.75000000000000 0.17788497977375 35.453 13 O 0.35392826816112 0.42596303420404 0.43394210395020 15.999 14 O 0.64607173183888 0.57403696579596 0.56605789604980 15.999 15 O 0.25160453924093 0.25000000000000 0.18393589092325 15.999 16 O 0.74839546075908 0.75000000000000 0.81606410907675 15.999 17 O 0.14607173183888 0.57403696579596 0.93394210395020 15.999 18 O 0.64607173183888 0.92596303420404 0.56605789604980 15.999 19 O 0.85392826816112 0.07403696579596 0.06605789604980 15.999 20 O 0.24839546075908 0.75000000000000 0.68393589092325 15.999 21 O 0.14607173183888 0.92596303420404 0.93394210395020 15.999 22 O 0.35392826816112 0.07403696579596 0.43394210395020 15.999 23 O 0.85392826816112 0.42596303420404 0.06605789604980 15.999 24 O 0.75160453924092 0.25000000000000 0.31606410907675 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.458026479999997 0.000000000000000 0.000000000000000 b 0.000000000000000 14.175149359999997 0.000000000000000 c 0.000000000000000 0.000000000000000 8.951529269999998 Atomic positions (fractional): 1 Sm 0.30374992287149 0.12500000000000 0.53962154525975 150.360 > 1 2 Sm 0.80374992287149 0.12500000000000 0.53962154525975 150.360 > 1 3 Sm 0.30374992287149 0.62500000000000 0.53962154525975 150.360 > 1 4 Sm 0.80374992287149 0.62500000000000 0.53962154525975 150.360 > 1 5 Sm 0.44625007712851 0.37500000000000 0.03962154525975 150.360 > 5 6 Sm 0.94625007712851 0.37500000000000 0.03962154525975 150.360 > 5 7 Sm 0.44625007712851 0.87500000000000 0.03962154525975 150.360 > 5 8 Sm 0.94625007712851 0.87500000000000 0.03962154525975 150.360 > 5 9 Sm 0.19625007712851 0.37500000000000 0.46037845474025 150.360 > 9 10 Sm 0.69625007712851 0.37500000000000 0.46037845474025 150.360 > 9 11 Sm 0.19625007712851 0.87500000000000 0.46037845474025 150.360 > 9 12 Sm 0.69625007712851 0.87500000000000 0.46037845474025 150.360 > 9 13 Sm 0.05374992287149 0.12500000000000 0.96037845474025 150.360 > 13 14 Sm 0.55374992287149 0.12500000000000 0.96037845474025 150.360 > 13 15 Sm 0.05374992287149 0.62500000000000 0.96037845474025 150.360 > 13 16 Sm 0.55374992287149 0.62500000000000 0.96037845474025 150.360 > 13 17 Se 0.14709521153161 0.37500000000000 0.86914928942193 78.960 > 17 18 Se 0.64709521153161 0.37500000000000 0.86914928942193 78.960 > 17 19 Se 0.14709521153161 0.87500000000000 0.86914928942193 78.960 > 17 20 Se 0.64709521153161 0.87500000000000 0.86914928942193 78.960 > 17 21 Se 0.10290478846839 0.12500000000000 0.36914928942193 78.960 > 21 22 Se 0.60290478846839 0.12500000000000 0.36914928942193 78.960 > 21 23 Se 0.10290478846839 0.62500000000000 0.36914928942193 78.960 > 21 24 Se 0.60290478846839 0.62500000000000 0.36914928942193 78.960 > 21 25 Se 0.39709521153161 0.37500000000000 0.63085071057807 78.960 > 25 26 Se 0.89709521153161 0.37500000000000 0.63085071057807 78.960 > 25 27 Se 0.39709521153161 0.87500000000000 0.63085071057807 78.960 > 25 28 Se 0.89709521153161 0.87500000000000 0.63085071057807 78.960 > 25 29 Se 0.35290478846839 0.12500000000000 0.13085071057807 78.960 > 29 30 Se 0.85290478846839 0.12500000000000 0.13085071057807 78.960 > 29 31 Se 0.35290478846839 0.62500000000000 0.13085071057807 78.960 > 29 32 Se 0.85290478846839 0.62500000000000 0.13085071057807 78.960 > 29 33 Cl 0.02449872963584 0.37500000000000 0.32211502022625 35.453 > 33 34 Cl 0.52449872963584 0.37500000000000 0.32211502022625 35.453 > 33 35 Cl 0.02449872963584 0.87500000000000 0.32211502022625 35.453 > 33 36 Cl 0.52449872963584 0.87500000000000 0.32211502022625 35.453 > 33 37 Cl 0.22550127036416 0.12500000000000 0.82211502022625 35.453 > 37 38 Cl 0.72550127036416 0.12500000000000 0.82211502022625 35.453 > 37 39 Cl 0.22550127036416 0.62500000000000 0.82211502022625 35.453 > 37 40 Cl 0.72550127036416 0.62500000000000 0.82211502022625 35.453 > 37 41 Cl 0.47550127036416 0.12500000000000 0.67788497977375 35.453 > 41 42 Cl 0.97550127036416 0.12500000000000 0.67788497977375 35.453 > 41 43 Cl 0.47550127036416 0.62500000000000 0.67788497977375 35.453 > 41 44 Cl 0.97550127036416 0.62500000000000 0.67788497977375 35.453 > 41 45 Cl 0.27449872963584 0.37500000000000 0.17788497977375 35.453 > 45 46 Cl 0.77449872963584 0.37500000000000 0.17788497977375 35.453 > 45 47 Cl 0.27449872963584 0.87500000000000 0.17788497977375 35.453 > 45 48 Cl 0.77449872963584 0.87500000000000 0.17788497977375 35.453 > 45 49 O 0.17696413408056 0.21298151710202 0.43394210395020 15.999 > 49 50 O 0.67696413408056 0.21298151710202 0.43394210395020 15.999 > 49 51 O 0.17696413408056 0.71298151710202 0.43394210395020 15.999 > 49 52 O 0.67696413408056 0.71298151710202 0.43394210395020 15.999 > 49 53 O 0.32303586591944 0.28701848289798 0.56605789604980 15.999 > 53 54 O 0.82303586591944 0.28701848289798 0.56605789604980 15.999 > 53 55 O 0.32303586591944 0.78701848289798 0.56605789604980 15.999 > 53 56 O 0.82303586591944 0.78701848289798 0.56605789604980 15.999 > 53 57 O 0.12580226962046 0.12500000000000 0.18393589092325 15.999 > 57 58 O 0.62580226962046 0.12500000000000 0.18393589092325 15.999 > 57 59 O 0.12580226962046 0.62500000000000 0.18393589092325 15.999 > 57 60 O 0.62580226962046 0.62500000000000 0.18393589092325 15.999 > 57 61 O 0.37419773037954 0.37500000000000 0.81606410907675 15.999 > 61 62 O 0.87419773037954 0.37500000000000 0.81606410907675 15.999 > 61 63 O 0.37419773037954 0.87500000000000 0.81606410907675 15.999 > 61 64 O 0.87419773037954 0.87500000000000 0.81606410907675 15.999 > 61 65 O 0.07303586591944 0.28701848289798 0.93394210395020 15.999 > 65 66 O 0.57303586591944 0.28701848289798 0.93394210395020 15.999 > 65 67 O 0.07303586591944 0.78701848289798 0.93394210395020 15.999 > 65 68 O 0.57303586591944 0.78701848289798 0.93394210395020 15.999 > 65 69 O 0.32303586591944 0.46298151710202 0.56605789604980 15.999 > 69 70 O 0.82303586591944 0.46298151710202 0.56605789604980 15.999 > 69 71 O 0.32303586591944 0.96298151710202 0.56605789604980 15.999 > 69 72 O 0.82303586591944 0.96298151710202 0.56605789604980 15.999 > 69 73 O 0.42696413408056 0.03701848289798 0.06605789604980 15.999 > 73 74 O 0.92696413408056 0.03701848289798 0.06605789604980 15.999 > 73 75 O 0.42696413408056 0.53701848289798 0.06605789604980 15.999 > 73 76 O 0.92696413408056 0.53701848289798 0.06605789604980 15.999 > 73 77 O 0.12419773037954 0.37500000000000 0.68393589092325 15.999 > 77 78 O 0.62419773037954 0.37500000000000 0.68393589092325 15.999 > 77 79 O 0.12419773037954 0.87500000000000 0.68393589092325 15.999 > 77 80 O 0.62419773037954 0.87500000000000 0.68393589092325 15.999 > 77 81 O 0.07303586591944 0.46298151710202 0.93394210395020 15.999 > 81 82 O 0.57303586591944 0.46298151710202 0.93394210395020 15.999 > 81 83 O 0.07303586591944 0.96298151710202 0.93394210395020 15.999 > 81 84 O 0.57303586591944 0.96298151710202 0.93394210395020 15.999 > 81 85 O 0.17696413408056 0.03701848289798 0.43394210395020 15.999 > 85 86 O 0.67696413408056 0.03701848289798 0.43394210395020 15.999 > 85 87 O 0.17696413408056 0.53701848289798 0.43394210395020 15.999 > 85 88 O 0.67696413408056 0.53701848289798 0.43394210395020 15.999 > 85 89 O 0.42696413408056 0.21298151710202 0.06605789604980 15.999 > 89 90 O 0.92696413408056 0.21298151710202 0.06605789604980 15.999 > 89 91 O 0.42696413408056 0.71298151710202 0.06605789604980 15.999 > 89 92 O 0.92696413408056 0.71298151710202 0.06605789604980 15.999 > 89 93 O 0.37580226962046 0.12500000000000 0.31606410907675 15.999 > 93 94 O 0.87580226962046 0.12500000000000 0.31606410907675 15.999 > 93 95 O 0.37580226962046 0.62500000000000 0.31606410907675 15.999 > 93 96 O 0.87580226962046 0.62500000000000 0.31606410907675 15.999 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2674651 0.0000000 0.0000000 0.0000000 3.4384661 0.0000000 0.0000000 0.0000000 3.7472495 -------------------------- Born effective charges -------------------------- 1 Sm 3.8672252 -0.0000000 -0.2438509 -0.0000000 4.3063237 0.0000000 -0.0312450 0.0000000 4.5465062 2 Sm 3.8672252 -0.0000000 0.2438509 -0.0000000 4.3063237 0.0000000 0.0312450 0.0000000 4.5465062 3 Sm 3.8672252 -0.0000000 -0.2438509 -0.0000000 4.3063237 0.0000000 -0.0312450 0.0000000 4.5465062 4 Sm 3.8672252 -0.0000000 0.2438509 -0.0000000 4.3063237 0.0000000 0.0312450 0.0000000 4.5465062 5 Se 2.2582029 -0.0000000 -0.7190602 -0.0000000 3.0178095 0.0000000 -0.5177578 0.0000000 3.6140689 6 Se 2.2582029 -0.0000000 0.7190602 -0.0000000 3.0178095 0.0000000 0.5177578 0.0000000 3.6140689 7 Se 2.2582029 -0.0000000 0.7190602 -0.0000000 3.0178095 0.0000000 0.5177578 0.0000000 3.6140689 8 Se 2.2582029 -0.0000000 -0.7190602 -0.0000000 3.0178095 0.0000000 -0.5177578 0.0000000 3.6140689 9 Cl -1.5166488 -0.0000000 -0.5506780 -0.0000000 -0.7530773 0.0000000 -0.6058252 0.0000000 -1.7188796 10 Cl -1.5166488 -0.0000000 0.5506780 -0.0000000 -0.7530773 0.0000000 0.6058252 0.0000000 -1.7188796 11 Cl -1.5166488 -0.0000000 -0.5506780 -0.0000000 -0.7530773 0.0000000 -0.6058252 0.0000000 -1.7188796 12 Cl -1.5166488 -0.0000000 0.5506780 -0.0000000 -0.7530773 0.0000000 0.6058252 0.0000000 -1.7188796 13 O -1.7491099 -0.2430520 -0.4159017 -0.8017020 -2.8973357 -0.3473844 -0.8717085 -0.5692814 -1.2895094 14 O -1.7491099 -0.2430520 -0.4159017 -0.8017020 -2.8973357 -0.3473844 -0.8717085 -0.5692814 -1.2895094 15 O -1.1105596 -0.0000000 -0.9888216 -0.0000000 -0.7763845 0.0000000 -0.0806238 0.0000000 -3.8626768 16 O -1.1105596 -0.0000000 -0.9888216 -0.0000000 -0.7763845 0.0000000 -0.0806238 0.0000000 -3.8626768 17 O -1.7491099 -0.2430520 0.4159017 -0.8017020 -2.8973357 0.3473844 0.8717085 0.5692814 -1.2895094 18 O -1.7491099 0.2430520 -0.4159017 0.8017020 -2.8973357 0.3473844 -0.8717085 0.5692814 -1.2895094 19 O -1.7491099 0.2430520 0.4159017 0.8017020 -2.8973357 -0.3473844 0.8717085 -0.5692814 -1.2895094 20 O -1.1105596 -0.0000000 0.9888216 -0.0000000 -0.7763845 0.0000000 0.0806238 0.0000000 -3.8626768 21 O -1.7491099 0.2430520 0.4159017 0.8017020 -2.8973357 -0.3473844 0.8717085 -0.5692814 -1.2895094 22 O -1.7491099 0.2430520 -0.4159017 0.8017020 -2.8973357 0.3473844 -0.8717085 0.5692814 -1.2895094 23 O -1.7491099 -0.2430520 0.4159017 -0.8017020 -2.8973357 0.3473844 0.8717085 0.5692814 -1.2895094 24 O -1.1105596 -0.0000000 0.9888216 -0.0000000 -0.7763845 0.0000000 0.0806238 0.0000000 -3.8626768 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000011 (xxx) 0.00000011 (xxx) 0.00000011 (xxx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.54, Number of G-points: 289, Lambda: 0.10 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: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 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 0.892 ( 0.000 0.000 0.000) 0.000 1.479 ( 0.000 0.000 0.000) 0.000 1.492 ( 0.000 0.000 0.000) 0.000 1.627 ( 0.000 0.000 0.000) 0.000 1.652 ( 0.000 0.000 0.000) 0.000 1.707 ( 0.000 0.000 0.000) 0.000 1.755 ( 0.000 0.000 0.000) 0.000 1.919 ( 0.000 0.000 0.000) 0.000 2.229 ( 0.000 0.000 0.000) 0.000 2.385 ( 0.000 0.000 0.000) 0.000 2.471 ( 0.000 0.000 0.000) 0.000 2.574 ( 0.000 0.000 0.000) 0.000 2.663 ( 0.000 0.000 0.000) 0.000 3.018 ( 0.000 0.000 0.000) 0.000 3.061 ( 0.000 0.000 0.000) 0.000 3.095 ( 0.000 0.000 0.000) 0.000 3.122 ( 0.000 0.000 0.000) 0.000 3.200 ( 0.000 0.000 0.000) 0.000 3.327 ( 0.000 0.000 0.000) 0.000 3.532 ( 0.000 0.000 0.000) 0.000 3.992 ( 0.000 0.000 0.000) 0.000 4.054 ( 0.000 0.000 0.000) 0.000 4.164 ( 0.000 0.000 0.000) 0.000 4.485 ( 0.000 0.000 0.000) 0.000 4.509 ( 0.000 0.000 0.000) 0.000 4.580 ( 0.000 0.000 0.000) 0.000 4.989 ( 0.000 0.000 0.000) 0.000 5.196 ( 0.000 0.000 0.000) 0.000 5.534 ( 0.000 0.000 0.000) 0.000 5.724 ( 0.000 0.000 0.000) 0.000 5.727 ( 0.000 0.000 0.000) 0.000 5.971 ( 0.000 0.000 0.000) 0.000 6.001 ( 0.000 0.000 0.000) 0.000 6.359 ( 0.000 0.000 0.000) 0.000 6.417 ( 0.000 0.000 0.000) 0.000 6.466 ( 0.000 0.000 0.000) 0.000 6.562 ( 0.000 0.000 0.000) 0.000 6.690 ( 0.000 0.000 0.000) 0.000 6.713 ( 0.000 0.000 0.000) 0.000 7.086 ( 0.000 0.000 0.000) 0.000 7.201 ( 0.000 0.000 0.000) 0.000 8.209 ( 0.000 0.000 0.000) 0.000 8.436 ( 0.000 0.000 0.000) 0.000 8.616 ( 0.000 0.000 0.000) 0.000 8.725 ( 0.000 0.000 0.000) 0.000 9.336 ( 0.000 0.000 0.000) 0.000 9.554 ( 0.000 0.000 0.000) 0.000 9.725 ( 0.000 0.000 0.000) 0.000 9.795 ( 0.000 0.000 0.000) 0.000 11.879 ( 0.000 0.000 0.000) 0.000 12.177 ( 0.000 0.000 0.000) 0.000 12.368 ( 0.000 0.000 0.000) 0.000 12.412 ( 0.000 0.000 0.000) 0.000 13.939 ( 0.000 0.000 0.000) 0.000 14.439 ( 0.000 0.000 0.000) 0.000 14.707 ( 0.000 0.000 0.000) 0.000 14.987 ( 0.000 0.000 0.000) 0.000 18.992 ( 0.000 0.000 0.000) 0.000 18.992 ( 0.000 0.000 0.000) 0.000 20.206 ( 0.000 0.000 0.000) 0.000 20.294 ( 0.000 0.000 0.000) 0.000 21.117 ( 0.000 0.000 0.000) 0.000 22.005 ( 0.000 0.000 0.000) 0.000 22.647 ( 0.000 0.000 0.000) 0.000 24.013 ( 0.000 0.000 0.000) 0.000 24.858 ( 0.000 0.000 0.000) 0.000 25.210 ( 0.000 0.000 0.000) 0.000 25.248 ( 0.000 0.000 0.000) 0.000 25.379 ( 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: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.196 ( 10.048 0.000 0.000) 10.048 0.499 ( 24.011 0.000 0.000) 24.011 0.543 ( 26.465 0.000 0.000) 26.465 0.879 ( -1.405 0.000 0.000) 1.405 1.488 ( 0.995 0.000 0.000) 0.995 1.541 ( 4.316 0.000 0.000) 4.316 1.615 ( -1.454 0.000 0.000) 1.454 1.630 ( -1.949 0.000 0.000) 1.949 1.697 ( -0.877 0.000 0.000) 0.877 1.759 ( 0.673 0.000 0.000) 0.673 1.915 ( -0.941 0.000 0.000) 0.941 2.394 ( -6.491 0.000 0.000) 6.491 2.430 ( 1.202 0.000 0.000) 1.202 2.474 ( 0.732 0.000 0.000) 0.732 2.572 ( -0.174 0.000 0.000) 0.174 2.683 ( 1.847 0.000 0.000) 1.847 3.030 ( -0.357 0.000 0.000) 0.357 3.099 ( 3.494 0.000 0.000) 3.494 3.150 ( 4.309 0.000 0.000) 4.309 3.218 ( 9.712 0.000 0.000) 9.712 3.286 ( -4.036 0.000 0.000) 4.036 3.338 ( 6.992 0.000 0.000) 6.992 3.601 ( 6.690 0.000 0.000) 6.690 3.992 ( -0.092 0.000 0.000) 0.092 4.067 ( 1.222 0.000 0.000) 1.222 4.173 ( 0.909 0.000 0.000) 0.909 4.339 ( -11.264 0.000 0.000) 11.264 4.513 ( -2.869 0.000 0.000) 2.869 4.586 ( 0.590 0.000 0.000) 0.590 4.947 ( -4.093 0.000 0.000) 4.093 5.187 ( -0.592 0.000 0.000) 0.592 5.538 ( 0.497 0.000 0.000) 0.497 5.692 ( -3.576 0.000 0.000) 3.576 5.712 ( -1.164 0.000 0.000) 1.164 5.968 ( -0.278 0.000 0.000) 0.278 6.207 ( -3.289 0.000 0.000) 3.289 6.377 ( 1.724 0.000 0.000) 1.724 6.415 ( 0.399 0.000 0.000) 0.399 6.519 ( 2.721 0.000 0.000) 2.721 6.573 ( 1.109 0.000 0.000) 1.109 6.694 ( 0.559 0.000 0.000) 0.559 7.000 ( -5.869 0.000 0.000) 5.869 7.287 ( 5.933 0.000 0.000) 5.933 7.717 ( -1.472 0.000 0.000) 1.472 8.227 ( 1.796 0.000 0.000) 1.796 8.466 ( 2.806 0.000 0.000) 2.806 8.587 ( -2.634 0.000 0.000) 2.634 8.732 ( 0.347 0.000 0.000) 0.347 9.337 ( 0.162 0.000 0.000) 0.162 9.528 ( -2.423 0.000 0.000) 2.423 9.738 ( 1.091 0.000 0.000) 1.091 9.796 ( 0.071 0.000 0.000) 0.071 11.917 ( 3.686 0.000 0.000) 3.686 12.355 ( -1.357 0.000 0.000) 1.357 12.423 ( 1.122 0.000 0.000) 1.122 12.765 ( -2.395 0.000 0.000) 2.395 13.955 ( 1.582 0.000 0.000) 1.582 14.399 ( -3.797 0.000 0.000) 3.797 15.029 ( 3.977 0.000 0.000) 3.977 15.689 ( -4.272 0.000 0.000) 4.272 18.994 ( 0.220 0.000 0.000) 0.220 18.994 ( 0.243 0.000 0.000) 0.243 20.208 ( 0.262 0.000 0.000) 0.262 20.288 ( -0.616 0.000 0.000) 0.616 21.151 ( 3.424 0.000 0.000) 3.424 21.945 ( -5.788 0.000 0.000) 5.788 23.223 ( 4.562 0.000 0.000) 4.562 23.962 ( -4.950 0.000 0.000) 4.950 24.932 ( 0.838 0.000 0.000) 0.838 25.213 ( 0.220 0.000 0.000) 0.220 25.256 ( 0.723 0.000 0.000) 0.723 25.358 ( -2.111 0.000 0.000) 2.111 ======================= Grid point 2 (3/64) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.395 ( 9.964 0.000 0.000) 9.964 0.831 ( -3.589 0.000 0.000) 3.589 0.924 ( 18.487 0.000 0.000) 18.487 1.020 ( 20.990 0.000 0.000) 20.990 1.518 ( 1.859 0.000 0.000) 1.859 1.565 ( -3.308 0.000 0.000) 3.308 1.590 ( -1.756 0.000 0.000) 1.756 1.615 ( 1.905 0.000 0.000) 1.905 1.681 ( -0.401 0.000 0.000) 0.401 1.808 ( 4.763 0.000 0.000) 4.763 1.867 ( -3.792 0.000 0.000) 3.792 2.211 ( -9.338 0.000 0.000) 9.338 2.507 ( 2.303 0.000 0.000) 2.303 2.541 ( 7.762 0.000 0.000) 7.762 2.568 ( -0.240 0.000 0.000) 0.240 2.739 ( 4.183 0.000 0.000) 4.183 2.975 ( -4.513 0.000 0.000) 4.513 3.174 ( -7.108 0.000 0.000) 7.108 3.210 ( 6.902 0.000 0.000) 6.902 3.283 ( 8.532 0.000 0.000) 8.532 3.390 ( 6.689 0.000 0.000) 6.689 3.526 ( 10.557 0.000 0.000) 10.557 3.772 ( 9.821 0.000 0.000) 9.821 3.984 ( -0.876 0.000 0.000) 0.876 4.075 ( -14.437 0.000 0.000) 14.437 4.090 ( 0.686 0.000 0.000) 0.686 4.192 ( 0.724 0.000 0.000) 0.724 4.408 ( -7.017 0.000 0.000) 7.017 4.601 ( 0.987 0.000 0.000) 0.987 4.838 ( -6.528 0.000 0.000) 6.528 5.194 ( 1.849 0.000 0.000) 1.849 5.555 ( 1.284 0.000 0.000) 1.284 5.587 ( -6.953 0.000 0.000) 6.953 5.679 ( -2.047 0.000 0.000) 2.047 5.963 ( -0.078 0.000 0.000) 0.078 6.123 ( -4.847 0.000 0.000) 4.847 6.418 ( 2.146 0.000 0.000) 2.146 6.437 ( 1.564 0.000 0.000) 1.564 6.562 ( 1.501 0.000 0.000) 1.501 6.601 ( 1.386 0.000 0.000) 1.386 6.720 ( 2.087 0.000 0.000) 2.087 6.889 ( -5.059 0.000 0.000) 5.059 7.404 ( 5.775 0.000 0.000) 5.775 7.674 ( -2.875 0.000 0.000) 2.875 8.278 ( 3.330 0.000 0.000) 3.330 8.521 ( -3.836 0.000 0.000) 3.836 8.539 ( 4.303 0.000 0.000) 4.303 8.728 ( -0.880 0.000 0.000) 0.880 9.345 ( 0.689 0.000 0.000) 0.689 9.470 ( -3.158 0.000 0.000) 3.158 9.761 ( 1.121 0.000 0.000) 1.121 9.796 ( -0.066 0.000 0.000) 0.066 12.014 ( 5.816 0.000 0.000) 5.816 12.313 ( -2.901 0.000 0.000) 2.901 12.458 ( 2.502 0.000 0.000) 2.502 12.699 ( -4.143 0.000 0.000) 4.143 14.002 ( 3.228 0.000 0.000) 3.228 14.303 ( -5.618 0.000 0.000) 5.618 15.132 ( 6.262 0.000 0.000) 6.262 15.574 ( -7.052 0.000 0.000) 7.052 19.000 ( 0.282 0.000 0.000) 0.282 19.000 ( 0.294 0.000 0.000) 0.294 20.216 ( 0.567 0.000 0.000) 0.567 20.271 ( -1.005 0.000 0.000) 1.005 21.250 ( 6.573 0.000 0.000) 6.573 21.792 ( -9.211 0.000 0.000) 9.211 23.342 ( 7.167 0.000 0.000) 7.167 23.832 ( -7.863 0.000 0.000) 7.863 24.965 ( 2.724 0.000 0.000) 2.724 25.207 ( -1.524 0.000 0.000) 1.524 25.271 ( 0.692 0.000 0.000) 0.692 25.307 ( -2.354 0.000 0.000) 2.354 ======================= Grid point 3 (4/64) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( 8.735 0.000 0.000) 8.735 0.733 ( -6.342 0.000 0.000) 6.342 1.213 ( 10.530 0.000 0.000) 10.530 1.304 ( 4.470 0.000 0.000) 4.470 1.529 ( 2.062 0.000 0.000) 2.062 1.549 ( 1.063 0.000 0.000) 1.063 1.565 ( -0.852 0.000 0.000) 0.852 1.607 ( -2.729 0.000 0.000) 2.729 1.700 ( 2.667 0.000 0.000) 2.667 1.778 ( -4.752 0.000 0.000) 4.752 1.920 ( 5.792 0.000 0.000) 5.792 2.044 ( -7.298 0.000 0.000) 7.298 2.546 ( 1.333 0.000 0.000) 1.333 2.562 ( -0.447 0.000 0.000) 0.447 2.709 ( 8.598 0.000 0.000) 8.598 2.855 ( 7.404 0.000 0.000) 7.404 2.863 ( -6.787 0.000 0.000) 6.787 3.017 ( -8.460 0.000 0.000) 8.460 3.355 ( 7.489 0.000 0.000) 7.489 3.454 ( -0.969 0.000 0.000) 0.969 3.470 ( 9.918 0.000 0.000) 9.918 3.644 ( -3.771 0.000 0.000) 3.771 3.868 ( -1.025 0.000 0.000) 1.025 3.942 ( -3.807 0.000 0.000) 3.807 3.958 ( 8.243 0.000 0.000) 8.243 4.072 ( -3.064 0.000 0.000) 3.064 4.206 ( 1.374 0.000 0.000) 1.374 4.273 ( -5.625 0.000 0.000) 5.625 4.632 ( 2.476 0.000 0.000) 2.476 4.712 ( -5.604 0.000 0.000) 5.604 5.276 ( 6.401 0.000 0.000) 6.401 5.429 ( -8.508 0.000 0.000) 8.508 5.589 ( 2.088 0.000 0.000) 2.088 5.634 ( -2.400 0.000 0.000) 2.400 5.976 ( 1.628 0.000 0.000) 1.628 6.032 ( -3.980 0.000 0.000) 3.980 6.453 ( 1.228 0.000 0.000) 1.228 6.461 ( 0.508 0.000 0.000) 0.508 6.589 ( 1.523 0.000 0.000) 1.523 6.613 ( -0.412 0.000 0.000) 0.412 6.764 ( 2.087 0.000 0.000) 2.087 6.809 ( -2.954 0.000 0.000) 2.954 7.512 ( 5.104 0.000 0.000) 5.104 7.604 ( -4.132 0.000 0.000) 4.132 8.354 ( 4.217 0.000 0.000) 4.217 8.440 ( -4.344 0.000 0.000) 4.344 8.624 ( 4.121 0.000 0.000) 4.121 8.693 ( -2.682 0.000 0.000) 2.682 9.368 ( 1.648 0.000 0.000) 1.648 9.411 ( -2.688 0.000 0.000) 2.688 9.780 ( 0.796 0.000 0.000) 0.796 9.792 ( -0.402 0.000 0.000) 0.402 12.133 ( 5.925 0.000 0.000) 5.925 12.239 ( -4.632 0.000 0.000) 4.632 12.522 ( 3.959 0.000 0.000) 3.959 12.610 ( -4.700 0.000 0.000) 4.700 14.082 ( 4.796 0.000 0.000) 4.796 14.188 ( -5.784 0.000 0.000) 5.784 15.270 ( 7.488 0.000 0.000) 7.488 15.423 ( -7.933 0.000 0.000) 7.933 19.004 ( 0.142 0.000 0.000) 0.142 19.005 ( 0.114 0.000 0.000) 0.114 20.231 ( 0.879 0.000 0.000) 0.879 20.250 ( -1.073 0.000 0.000) 1.073 21.406 ( 9.010 0.000 0.000) 9.010 21.598 ( -10.107 0.000 0.000) 10.107 23.497 ( 8.306 0.000 0.000) 8.306 23.666 ( -8.666 0.000 0.000) 8.666 25.040 ( 4.677 0.000 0.000) 4.677 25.139 ( -4.855 0.000 0.000) 4.855 25.281 ( 0.254 0.000 0.000) 0.254 25.284 ( -0.291 0.000 0.000) 0.291 ======================= Grid point 7 (5/64) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.261 ( 0.000 16.229 0.000) 16.229 0.349 ( 0.000 17.905 0.000) 17.905 1.130 ( 0.000 50.946 0.000) 50.946 1.322 ( 0.000 23.259 0.000) 23.259 1.413 ( 0.000 -3.468 0.000) 3.468 1.571 ( 0.000 3.324 0.000) 3.324 1.652 ( 0.000 2.539 0.000) 2.539 1.696 ( 0.000 1.039 0.000) 1.039 1.730 ( 0.000 4.113 0.000) 4.113 1.897 ( 0.000 21.239 0.000) 21.239 1.932 ( 0.000 0.902 0.000) 0.902 2.210 ( 0.000 -1.367 0.000) 1.367 2.258 ( 0.000 -10.271 0.000) 10.271 2.790 ( 0.000 17.709 0.000) 17.709 2.835 ( 0.000 13.922 0.000) 13.922 2.984 ( 0.000 5.831 0.000) 5.831 3.014 ( 0.000 -4.548 0.000) 4.548 3.031 ( 0.000 -3.641 0.000) 3.641 3.061 ( 0.000 0.156 0.000) 0.156 3.122 ( 0.000 4.424 0.000) 4.424 3.174 ( 0.000 -2.701 0.000) 2.701 3.385 ( 0.000 6.097 0.000) 6.097 3.494 ( 0.000 -2.542 0.000) 2.542 3.986 ( 0.000 -0.541 0.000) 0.541 4.016 ( 0.000 -2.613 0.000) 2.613 4.242 ( 0.000 5.591 0.000) 5.591 4.359 ( 0.000 -10.156 0.000) 10.156 4.526 ( 0.000 1.958 0.000) 1.958 4.717 ( 0.000 -17.510 0.000) 17.510 5.031 ( 0.000 2.749 0.000) 2.749 5.395 ( 0.000 -12.505 0.000) 12.505 5.446 ( 0.000 15.395 0.000) 15.395 5.527 ( 0.000 -16.431 0.000) 16.431 5.809 ( 0.000 7.426 0.000) 7.426 6.003 ( 0.000 1.523 0.000) 1.523 6.061 ( 0.000 4.690 0.000) 4.690 6.416 ( 0.000 -0.033 0.000) 0.033 6.417 ( 0.000 4.463 0.000) 4.463 6.486 ( 0.000 1.764 0.000) 1.764 6.562 ( 0.000 -0.031 0.000) 0.031 6.676 ( 0.000 -1.367 0.000) 1.367 6.680 ( 0.000 -3.127 0.000) 3.127 7.022 ( 0.000 -5.529 0.000) 5.529 7.166 ( 0.000 -3.281 0.000) 3.281 8.241 ( 0.000 2.642 0.000) 2.642 8.439 ( 0.000 -0.075 0.000) 0.075 8.637 ( 0.000 2.040 0.000) 2.040 9.112 ( 0.000 -3.762 0.000) 3.762 9.379 ( 0.000 4.100 0.000) 4.100 9.758 ( 0.000 3.060 0.000) 3.060 9.795 ( 0.000 -0.159 0.000) 0.159 10.059 ( 0.000 -1.190 0.000) 1.190 11.893 ( 0.000 1.412 0.000) 1.412 12.168 ( 0.000 -1.011 0.000) 1.011 12.371 ( 0.000 0.254 0.000) 0.254 12.411 ( 0.000 -0.077 0.000) 0.077 13.966 ( 0.000 2.579 0.000) 2.579 14.454 ( 0.000 1.452 0.000) 1.452 14.637 ( 0.000 -6.513 0.000) 6.513 14.925 ( 0.000 -5.621 0.000) 5.621 19.129 ( 0.000 13.052 0.000) 13.052 20.346 ( 0.000 10.869 0.000) 10.869 20.451 ( 0.000 14.832 0.000) 14.832 21.168 ( 0.000 7.115 0.000) 7.115 21.975 ( 0.000 -3.022 0.000) 3.022 22.328 ( 0.000 1.379 0.000) 1.379 22.625 ( 0.000 -2.126 0.000) 2.126 23.895 ( 0.000 -11.752 0.000) 11.752 24.860 ( 0.000 0.248 0.000) 0.248 25.216 ( 0.000 0.555 0.000) 0.555 25.217 ( 0.000 -3.017 0.000) 3.017 25.361 ( 0.000 -1.670 0.000) 1.670 ======================= Grid point 8 (6/64) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 20.742 7.163 0.000) 21.944 0.598 ( 18.985 9.403 0.000) 21.186 1.160 ( 2.945 48.552 0.000) 48.641 1.326 ( 0.380 24.250 0.000) 24.253 1.455 ( 3.505 -2.490 0.000) 4.299 1.568 ( 0.019 3.441 0.000) 3.441 1.607 ( -3.571 2.230 0.000) 4.210 1.698 ( 0.542 0.456 0.000) 0.708 1.725 ( 0.329 7.069 0.000) 7.077 1.899 ( -2.407 -1.779 0.000) 2.993 1.905 ( 0.741 20.782 0.000) 20.795 2.219 ( 1.827 -3.687 0.000) 4.115 2.316 ( 2.462 -7.064 0.000) 7.481 2.784 ( -0.707 17.326 0.000) 17.340 2.797 ( -4.751 13.853 0.000) 14.645 2.897 ( -2.130 13.598 0.000) 13.763 2.993 ( -2.088 -5.557 0.000) 5.936 3.064 ( 3.586 -1.849 0.000) 4.034 3.126 ( 5.796 -0.662 0.000) 5.833 3.237 ( 8.453 1.752 0.000) 8.633 3.274 ( 8.966 -3.678 0.000) 9.691 3.355 ( -2.844 6.949 0.000) 7.509 3.558 ( 6.044 -3.050 0.000) 6.770 3.970 ( -1.010 -2.127 0.000) 2.354 4.021 ( -0.001 -2.217 0.000) 2.217 4.235 ( -8.559 -7.925 0.000) 11.665 4.264 ( 1.699 5.586 0.000) 5.839 4.440 ( -8.094 1.316 0.000) 8.200 4.692 ( -2.179 -16.635 0.000) 16.777 4.909 ( -5.027 12.776 0.000) 13.729 5.412 ( 0.528 -12.381 0.000) 12.393 5.427 ( -1.670 15.175 0.000) 15.267 5.520 ( -0.671 -15.992 0.000) 16.006 5.733 ( -3.776 5.493 0.000) 6.666 6.001 ( -0.245 1.588 0.000) 1.607 6.181 ( 0.586 -0.933 0.000) 1.102 6.410 ( 0.145 -0.471 0.000) 0.493 6.421 ( 0.415 3.223 0.000) 3.250 6.520 ( 2.401 0.462 0.000) 2.445 6.579 ( 1.554 0.501 0.000) 1.633 6.677 ( 1.003 -1.602 0.000) 1.890 6.957 ( -4.796 -3.827 0.000) 6.136 7.070 ( 23.461 -23.549 0.000) 33.241 7.231 ( 4.796 -4.943 0.000) 6.887 8.260 ( 1.921 2.747 0.000) 3.352 8.470 ( 2.987 0.048 0.000) 2.987 8.619 ( -1.896 2.167 0.000) 2.879 9.005 ( -8.483 3.287 0.000) 9.098 9.382 ( 0.289 4.227 0.000) 4.237 9.678 ( -7.798 5.998 0.000) 9.838 9.798 ( 0.311 0.045 0.000) 0.314 9.881 ( -5.554 10.663 0.000) 12.023 11.930 ( 3.625 1.298 0.000) 3.850 12.358 ( -1.318 0.295 0.000) 1.351 12.419 ( 0.865 -0.317 0.000) 0.921 12.462 ( 13.595 -16.066 0.000) 21.046 13.982 ( 1.631 2.623 0.000) 3.088 14.417 ( -3.532 1.732 0.000) 3.934 14.912 ( 18.449 -27.669 0.000) 33.256 14.959 ( 3.159 -6.348 0.000) 7.090 19.139 ( 1.014 13.692 0.000) 13.729 20.325 ( -21.712 23.917 0.000) 32.302 20.355 ( 0.954 11.674 0.000) 11.713 20.860 ( -53.213 64.381 0.000) 83.526 21.195 ( 2.774 6.338 0.000) 6.918 21.925 ( -5.736 -1.463 0.000) 5.919 23.083 ( 11.426 -10.943 0.000) 15.820 23.850 ( -4.429 -11.232 0.000) 12.074 24.903 ( 2.399 -1.473 0.000) 2.815 25.215 ( -0.191 0.162 0.000) 0.251 25.222 ( 0.666 -3.121 0.000) 3.192 25.341 ( -2.002 -1.571 0.000) 2.545 ======================= Grid point 9 (7/64) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( 15.828 8.606 0.000) 18.016 0.964 ( 16.593 4.205 0.000) 17.117 1.240 ( 4.829 36.271 0.000) 36.591 1.328 ( -0.575 28.735 0.000) 28.740 1.501 ( 0.668 -2.284 0.000) 2.379 1.548 ( -1.983 2.861 0.000) 3.481 1.587 ( 1.675 4.847 0.000) 5.128 1.717 ( -1.511 9.276 0.000) 9.398 1.747 ( 4.853 -1.027 0.000) 4.960 1.865 ( -0.993 0.661 0.000) 1.193 1.923 ( 1.046 19.093 0.000) 19.121 2.174 ( -5.479 -2.366 0.000) 5.968 2.430 ( 8.338 -3.552 0.000) 9.063 2.715 ( -1.976 11.567 0.000) 11.735 2.756 ( -2.290 14.941 0.000) 15.116 2.917 ( 2.774 13.932 0.000) 14.205 2.932 ( -4.103 -4.234 0.000) 5.896 3.144 ( 2.442 -2.135 0.000) 3.244 3.258 ( 5.184 1.493 0.000) 5.395 3.312 ( 2.496 6.720 0.000) 7.169 3.387 ( 6.475 -0.996 0.000) 6.552 3.486 ( 10.468 -2.754 0.000) 10.824 3.709 ( 8.423 -5.171 0.000) 9.884 3.958 ( -0.209 -3.649 0.000) 3.655 4.007 ( -1.584 -2.549 0.000) 3.001 4.058 ( -9.396 -3.428 0.000) 10.001 4.258 ( -8.952 -3.137 0.000) 9.486 4.273 ( -1.733 1.958 0.000) 2.615 4.660 ( -0.196 -10.924 0.000) 10.925 4.833 ( -3.475 11.359 0.000) 11.878 5.398 ( -0.670 14.342 0.000) 14.357 5.422 ( 0.698 -12.660 0.000) 12.679 5.500 ( -1.292 -15.082 0.000) 15.137 5.643 ( -5.554 6.232 0.000) 8.347 5.995 ( -0.210 1.678 0.000) 1.691 6.131 ( -4.082 0.739 0.000) 4.148 6.427 ( 1.381 -0.942 0.000) 1.671 6.435 ( 0.887 1.144 0.000) 1.447 6.555 ( 1.227 -0.677 0.000) 1.402 6.610 ( 1.243 0.611 0.000) 1.385 6.716 ( 2.737 -0.288 0.000) 2.752 6.866 ( -4.007 -1.846 0.000) 4.411 7.325 ( 4.541 -6.794 0.000) 8.172 7.366 ( 7.740 -19.879 0.000) 21.333 8.314 ( 3.529 3.011 0.000) 4.639 8.548 ( 4.749 0.458 0.000) 4.771 8.563 ( -3.611 2.756 0.000) 4.543 8.855 ( -6.265 5.424 0.000) 8.286 9.393 ( 0.854 4.517 0.000) 4.597 9.547 ( -5.042 6.371 0.000) 8.125 9.806 ( 0.473 0.717 0.000) 0.858 9.837 ( -0.832 6.417 0.000) 6.471 12.025 ( 5.726 1.149 0.000) 5.840 12.318 ( -2.818 0.414 0.000) 2.848 12.447 ( 1.965 -1.042 0.000) 2.224 12.584 ( 0.902 -9.523 0.000) 9.565 14.031 ( 3.314 2.755 0.000) 4.309 14.327 ( -5.313 2.315 0.000) 5.795 15.038 ( 4.474 -8.575 0.000) 9.672 15.155 ( 5.937 -28.133 0.000) 28.753 19.170 ( 2.209 15.853 0.000) 16.007 19.689 ( -25.151 45.560 0.000) 52.041 20.382 ( 1.664 13.779 0.000) 13.879 20.525 ( -4.151 25.541 0.000) 25.877 21.278 ( 5.614 4.378 0.000) 7.119 21.776 ( -8.878 -1.028 0.000) 8.938 23.259 ( 7.970 -7.943 0.000) 11.252 23.731 ( -7.189 -10.042 0.000) 12.350 24.953 ( 3.105 -0.905 0.000) 3.234 25.199 ( -1.947 -0.684 0.000) 2.064 25.239 ( 0.901 -3.024 0.000) 3.155 25.293 ( -2.288 -1.356 0.000) 2.660 ======================= Grid point 10 (8/64) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( 7.671 21.172 0.000) 22.519 1.210 ( 6.666 4.101 0.000) 7.826 1.297 ( -1.759 30.594 0.000) 30.645 1.309 ( 0.790 13.954 0.000) 13.976 1.511 ( 0.992 -1.981 0.000) 2.216 1.531 ( -0.412 2.877 0.000) 2.906 1.623 ( 2.122 5.667 0.000) 6.051 1.672 ( -2.694 7.431 0.000) 7.905 1.842 ( 2.799 6.192 0.000) 6.795 1.855 ( 0.040 9.435 0.000) 9.435 1.959 ( 3.383 10.637 0.000) 11.162 2.056 ( -5.809 1.628 0.000) 6.033 2.592 ( 7.045 0.997 0.000) 7.115 2.694 ( -3.850 9.783 0.000) 10.513 2.729 ( 3.356 5.193 0.000) 6.183 2.831 ( -5.883 -2.054 0.000) 6.231 2.993 ( 4.797 11.546 0.000) 12.503 3.097 ( -5.224 6.872 0.000) 8.633 3.357 ( 6.434 0.647 0.000) 6.466 3.450 ( -1.190 -0.418 0.000) 1.261 3.474 ( 9.472 0.822 0.000) 9.508 3.607 ( -1.035 -3.755 0.000) 3.896 3.851 ( 5.074 -4.875 0.000) 7.036 3.932 ( -0.322 1.344 0.000) 1.382 3.949 ( -4.431 -2.127 0.000) 4.915 3.955 ( -0.499 -4.459 0.000) 4.487 4.138 ( -1.827 -7.527 0.000) 7.746 4.192 ( -5.374 -4.783 0.000) 7.194 4.693 ( 3.042 -0.524 0.000) 3.086 4.762 ( -3.688 7.047 0.000) 7.954 5.421 ( 3.165 11.249 0.000) 11.685 5.442 ( 1.211 -13.475 0.000) 13.530 5.472 ( -1.400 -13.311 0.000) 13.385 5.522 ( -6.133 9.013 0.000) 10.901 6.003 ( 1.286 1.622 0.000) 2.070 6.051 ( -3.545 1.339 0.000) 3.790 6.450 ( 0.661 -1.024 0.000) 1.219 6.450 ( 0.544 -0.327 0.000) 0.635 6.582 ( 1.679 -0.915 0.000) 1.912 6.614 ( -1.032 -0.421 0.000) 1.115 6.768 ( 2.196 0.493 0.000) 2.251 6.806 ( -2.125 0.043 0.000) 2.126 7.403 ( 3.066 -9.132 0.000) 9.633 7.435 ( 0.239 -13.091 0.000) 13.093 8.394 ( 4.389 3.252 0.000) 5.463 8.482 ( -4.420 3.233 0.000) 5.477 8.648 ( 5.125 1.346 0.000) 5.299 8.748 ( -5.009 3.073 0.000) 5.877 9.419 ( 1.837 4.841 0.000) 5.178 9.468 ( -3.166 5.302 0.000) 6.175 9.816 ( 0.487 1.956 0.000) 2.016 9.825 ( -0.488 3.815 0.000) 3.846 12.142 ( 5.788 0.917 0.000) 5.861 12.245 ( -4.500 0.636 0.000) 4.544 12.497 ( 2.992 -2.388 0.000) 3.828 12.557 ( -2.758 -4.800 0.000) 5.536 14.112 ( 4.815 2.876 0.000) 5.609 14.217 ( -5.629 2.764 0.000) 6.271 15.125 ( 4.159 -12.654 0.000) 13.320 15.187 ( -1.569 -19.294 0.000) 19.358 19.232 ( 4.403 20.492 0.000) 20.959 19.366 ( -10.003 29.818 0.000) 31.452 20.420 ( 2.121 16.552 0.000) 16.687 20.465 ( -2.518 19.782 0.000) 19.942 21.415 ( 8.119 2.078 0.000) 8.381 21.591 ( -9.482 0.171 0.000) 9.484 23.417 ( 8.088 -7.920 0.000) 11.320 23.578 ( -8.122 -8.804 0.000) 11.979 25.031 ( 4.679 -0.749 0.000) 4.738 25.128 ( -4.781 -0.907 0.000) 4.866 25.254 ( 0.613 -2.502 0.000) 2.576 25.266 ( -0.681 -1.758 0.000) 1.886 ======================= Grid point 14 (9/64) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( 0.000 20.553 0.000) 20.553 0.707 ( 0.000 17.018 0.000) 17.018 1.282 ( 0.000 -5.569 0.000) 5.569 1.505 ( 0.000 -3.943 0.000) 3.943 1.579 ( 0.000 2.475 0.000) 2.475 1.673 ( 0.000 1.586 0.000) 1.586 1.773 ( 0.000 4.724 0.000) 4.724 1.876 ( 0.000 0.925 0.000) 0.925 1.910 ( 0.000 13.821 0.000) 13.821 1.937 ( 0.000 -0.773 0.000) 0.773 2.179 ( 0.000 -1.933 0.000) 1.933 2.247 ( 0.000 22.628 0.000) 22.628 2.478 ( 0.000 18.061 0.000) 18.061 2.928 ( 0.000 11.004 0.000) 11.004 3.025 ( 0.000 -1.750 0.000) 1.750 3.034 ( 0.000 0.735 0.000) 0.735 3.035 ( 0.000 0.580 0.000) 0.580 3.044 ( 0.000 1.179 0.000) 1.179 3.109 ( 0.000 -0.349 0.000) 0.349 3.175 ( 0.000 15.620 0.000) 15.620 3.366 ( 0.000 19.346 0.000) 19.346 3.524 ( 0.000 7.317 0.000) 7.317 3.588 ( 0.000 13.697 0.000) 13.697 3.949 ( 0.000 -4.655 0.000) 4.655 3.967 ( 0.000 -1.547 0.000) 1.547 4.152 ( 0.000 -9.289 0.000) 9.289 4.316 ( 0.000 -4.991 0.000) 4.991 4.389 ( 0.000 -7.917 0.000) 7.917 4.603 ( 0.000 5.975 0.000) 5.975 5.047 ( 0.000 -1.581 0.000) 1.581 5.064 ( 0.000 -19.951 0.000) 19.951 5.129 ( 0.000 -22.158 0.000) 22.158 5.738 ( 0.000 12.921 0.000) 12.921 5.985 ( 0.000 8.956 0.000) 8.956 6.021 ( 0.000 0.442 0.000) 0.442 6.149 ( 0.000 3.518 0.000) 3.518 6.418 ( 0.000 0.379 0.000) 0.379 6.493 ( 0.000 2.609 0.000) 2.609 6.524 ( 0.000 1.609 0.000) 1.609 6.558 ( 0.000 -0.430 0.000) 0.430 6.600 ( 0.000 -4.345 0.000) 4.345 6.639 ( 0.000 -2.106 0.000) 2.106 6.911 ( 0.000 -4.249 0.000) 4.249 7.080 ( 0.000 -5.011 0.000) 5.011 8.293 ( 0.000 2.334 0.000) 2.334 8.422 ( 0.000 -1.684 0.000) 1.684 8.692 ( 0.000 3.292 0.000) 3.292 9.008 ( 0.000 -6.189 0.000) 6.189 9.488 ( 0.000 6.248 0.000) 6.248 9.779 ( 0.000 -1.622 0.000) 1.622 9.837 ( 0.000 4.439 0.000) 4.439 10.030 ( 0.000 -1.693 0.000) 1.693 11.935 ( 0.000 2.741 0.000) 2.741 12.134 ( 0.000 -2.343 0.000) 2.343 12.378 ( 0.000 0.477 0.000) 0.477 12.408 ( 0.000 -0.255 0.000) 0.255 14.039 ( 0.000 4.531 0.000) 4.531 14.472 ( 0.000 -9.119 0.000) 9.119 14.496 ( 0.000 2.626 0.000) 2.626 14.790 ( 0.000 -7.135 0.000) 7.135 19.479 ( 0.000 20.516 0.000) 20.516 20.454 ( 0.000 -2.741 0.000) 2.741 20.843 ( 0.000 22.541 0.000) 22.541 21.527 ( 0.000 29.169 0.000) 29.169 21.874 ( 0.000 -7.358 0.000) 7.358 22.364 ( 0.000 2.246 0.000) 2.246 22.566 ( 0.000 -3.525 0.000) 3.525 23.540 ( 0.000 -23.337 0.000) 23.337 24.875 ( 0.000 1.451 0.000) 1.451 25.131 ( 0.000 -5.229 0.000) 5.229 25.230 ( 0.000 0.830 0.000) 0.830 25.320 ( 0.000 -2.251 0.000) 2.251 ======================= Grid point 15 (10/64) ======================= q-point: ( 0.14 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( 13.813 15.843 0.000) 21.018 0.833 ( 11.171 12.673 0.000) 16.894 1.328 ( 4.294 -4.819 0.000) 6.454 1.511 ( 1.324 -3.056 0.000) 3.331 1.610 ( 2.331 2.896 0.000) 3.718 1.613 ( -4.635 1.993 0.000) 5.046 1.790 ( 0.631 3.693 0.000) 3.746 1.845 ( -1.839 1.572 0.000) 2.419 1.915 ( 0.722 13.922 0.000) 13.941 1.977 ( 3.791 4.732 0.000) 6.063 2.183 ( 0.486 -1.041 0.000) 1.149 2.318 ( 5.713 18.462 0.000) 19.326 2.474 ( -0.501 18.512 0.000) 18.519 2.901 ( -1.605 7.521 0.000) 7.691 3.033 ( 1.960 0.841 0.000) 2.133 3.054 ( 2.467 0.682 0.000) 2.559 3.061 ( 0.028 6.681 0.000) 6.681 3.128 ( 0.893 5.617 0.000) 5.688 3.156 ( 3.456 13.380 0.000) 13.819 3.170 ( 5.245 -1.417 0.000) 5.433 3.359 ( 2.968 8.647 0.000) 9.142 3.572 ( -1.487 13.977 0.000) 14.055 3.589 ( 4.234 8.462 0.000) 9.462 3.916 ( -2.266 -3.549 0.000) 4.210 3.975 ( 0.002 -3.192 0.000) 3.192 4.075 ( -6.373 -7.043 0.000) 9.498 4.282 ( -3.610 -8.958 0.000) 9.658 4.429 ( 4.185 -3.344 0.000) 5.357 4.526 ( -7.331 7.117 0.000) 10.217 5.016 ( -2.481 -1.027 0.000) 2.685 5.074 ( 0.208 -19.912 0.000) 19.913 5.127 ( -0.233 -21.883 0.000) 21.884 5.721 ( -1.519 13.044 0.000) 13.133 5.912 ( -4.266 10.539 0.000) 11.369 6.019 ( -0.293 0.291 0.000) 0.413 6.187 ( 0.228 0.827 0.000) 0.858 6.403 ( -0.532 -0.016 0.000) 0.532 6.474 ( -1.260 1.927 0.000) 2.302 6.527 ( 0.045 -0.457 0.000) 0.460 6.582 ( 1.560 -0.685 0.000) 1.704 6.637 ( 3.250 -1.714 0.000) 3.674 6.801 ( 13.580 -7.363 0.000) 15.448 6.882 ( -2.190 -2.450 0.000) 3.286 7.115 ( 2.870 -6.131 0.000) 6.769 8.315 ( 2.193 2.517 0.000) 3.338 8.454 ( 3.125 -1.695 0.000) 3.555 8.675 ( -1.721 3.302 0.000) 3.723 8.966 ( -3.932 -4.826 0.000) 6.225 9.494 ( 0.585 6.410 0.000) 6.436 9.785 ( -4.684 5.348 0.000) 7.109 9.787 ( 0.763 -1.437 0.000) 1.627 9.996 ( -2.649 1.407 0.000) 3.000 11.970 ( 3.475 2.748 0.000) 4.430 12.246 ( 8.731 -7.053 0.000) 11.224 12.367 ( -1.190 0.569 0.000) 1.319 12.410 ( 0.249 -0.593 0.000) 0.643 14.056 ( 1.759 4.614 0.000) 4.938 14.467 ( -2.800 3.132 0.000) 4.202 14.544 ( 6.528 -13.115 0.000) 14.650 14.806 ( 1.408 -8.071 0.000) 8.193 19.503 ( 2.447 21.164 0.000) 21.305 20.483 ( 2.966 -1.993 0.000) 3.573 20.748 ( -10.565 21.850 0.000) 24.270 21.534 ( 0.746 28.320 0.000) 28.330 21.592 ( -30.194 8.155 0.000) 31.276 21.988 ( -11.348 12.712 0.000) 17.040 22.851 ( 12.061 -11.780 0.000) 16.859 23.508 ( -3.163 -22.598 0.000) 22.819 24.895 ( 1.867 0.835 0.000) 2.045 25.137 ( 0.638 -5.149 0.000) 5.188 25.221 ( -1.028 0.416 0.000) 1.109 25.301 ( -1.786 -2.152 0.000) 2.797 ======================= Grid point 16 (11/64) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( 12.046 6.545 0.000) 13.709 1.097 ( 14.666 11.011 0.000) 18.339 1.434 ( 6.056 -1.815 0.000) 6.322 1.532 ( -3.302 3.415 0.000) 4.750 1.558 ( 2.347 -1.474 0.000) 2.772 1.649 ( 1.782 3.969 0.000) 4.351 1.755 ( -3.467 -1.132 0.000) 3.647 1.820 ( -1.617 7.479 0.000) 7.652 1.952 ( 3.198 13.093 0.000) 13.478 2.073 ( 4.221 0.162 0.000) 4.224 2.204 ( 2.615 9.774 0.000) 10.118 2.453 ( 7.989 13.667 0.000) 15.831 2.454 ( -1.607 18.983 0.000) 19.051 2.871 ( -1.786 7.131 0.000) 7.351 2.989 ( -3.710 16.116 0.000) 16.538 3.037 ( -6.121 10.173 0.000) 11.873 3.124 ( 4.117 1.021 0.000) 4.241 3.140 ( 5.478 5.370 0.000) 7.672 3.287 ( 6.435 -7.107 0.000) 9.587 3.314 ( 8.182 6.650 0.000) 10.544 3.480 ( 6.494 0.304 0.000) 6.501 3.535 ( -2.036 12.910 0.000) 13.070 3.654 ( 2.524 2.393 0.000) 3.478 3.876 ( -1.717 -3.858 0.000) 4.222 3.957 ( -4.355 -3.827 0.000) 5.798 3.966 ( -0.916 -4.127 0.000) 4.228 4.186 ( -5.427 -7.038 0.000) 8.887 4.346 ( -9.951 9.824 0.000) 13.983 4.540 ( 6.625 -1.947 0.000) 6.906 4.942 ( -5.114 -0.372 0.000) 5.127 5.077 ( 0.308 -20.693 0.000) 20.695 5.118 ( -0.689 -21.326 0.000) 21.338 5.692 ( -0.960 13.268 0.000) 13.303 5.835 ( -3.858 11.448 0.000) 12.080 6.012 ( -0.176 0.091 0.000) 0.198 6.145 ( -3.641 0.387 0.000) 3.661 6.409 ( 0.958 -0.554 0.000) 1.107 6.456 ( -0.600 1.099 0.000) 1.252 6.528 ( 0.342 -2.147 0.000) 2.175 6.599 ( -0.055 -2.129 0.000) 2.130 6.717 ( 4.223 0.633 0.000) 4.270 6.845 ( -1.323 0.510 0.000) 1.418 7.050 ( 10.066 -11.547 0.000) 15.318 7.173 ( 2.655 -7.723 0.000) 8.166 8.377 ( 3.888 2.929 0.000) 4.868 8.537 ( 5.090 -1.687 0.000) 5.363 8.625 ( -3.217 3.376 0.000) 4.663 8.870 ( -5.410 -2.718 0.000) 6.055 9.512 ( 1.272 6.811 0.000) 6.929 9.685 ( -4.847 7.035 0.000) 8.543 9.809 ( 1.475 -0.838 0.000) 1.697 9.942 ( -2.686 2.628 0.000) 3.757 12.062 ( 5.454 2.567 0.000) 6.028 12.330 ( -2.528 0.867 0.000) 2.673 12.390 ( 4.876 -8.800 0.000) 10.061 12.419 ( 0.658 -1.646 0.000) 1.773 14.108 ( 3.535 4.848 0.000) 5.999 14.393 ( -4.506 4.143 0.000) 6.121 14.688 ( 6.976 -17.991 0.000) 19.296 14.834 ( 1.108 -10.590 0.000) 10.647 19.579 ( 5.360 23.109 0.000) 23.723 20.396 ( -22.827 26.945 0.000) 35.315 20.568 ( 5.511 0.438 0.000) 5.528 21.097 ( -16.365 19.879 0.000) 25.749 21.560 ( 1.947 25.716 0.000) 25.790 21.831 ( -6.813 10.852 0.000) 12.813 23.037 ( 7.707 -13.891 0.000) 15.886 23.422 ( -5.328 -20.708 0.000) 21.383 24.945 ( 3.147 0.379 0.000) 3.170 25.157 ( 1.336 -4.874 0.000) 5.054 25.186 ( -2.724 -0.427 0.000) 2.758 25.257 ( -2.340 -2.065 0.000) 3.121 ======================= Grid point 17 (12/64) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( 7.573 4.713 0.000) 8.920 1.321 ( 5.799 9.140 0.000) 10.824 1.483 ( -0.542 2.300 0.000) 2.363 1.531 ( -0.744 4.011 0.000) 4.080 1.578 ( 3.915 -0.438 0.000) 3.939 1.678 ( -4.409 0.522 0.000) 4.440 1.701 ( 3.084 2.886 0.000) 4.224 1.765 ( -3.487 4.163 0.000) 5.430 2.032 ( 4.238 9.500 0.000) 10.402 2.093 ( -1.543 3.191 0.000) 3.545 2.305 ( 6.132 16.435 0.000) 17.542 2.404 ( -3.670 18.060 0.000) 18.429 2.628 ( 9.429 10.676 0.000) 14.244 2.799 ( -6.625 10.218 0.000) 12.178 2.931 ( -1.863 14.844 0.000) 14.960 2.932 ( -2.760 9.928 0.000) 10.304 3.202 ( 2.941 1.987 0.000) 3.549 3.214 ( 1.698 8.019 0.000) 8.196 3.415 ( 5.014 -5.722 0.000) 7.608 3.426 ( 2.545 6.900 0.000) 7.354 3.514 ( 0.064 2.115 0.000) 2.116 3.520 ( -1.449 -1.769 0.000) 2.287 3.737 ( 5.773 -4.313 0.000) 7.206 3.832 ( -3.313 -4.434 0.000) 5.535 3.919 ( -0.119 -2.494 0.000) 2.497 3.937 ( -1.753 -5.244 0.000) 5.529 4.112 ( -0.852 3.267 0.000) 3.376 4.171 ( -6.668 10.839 0.000) 12.726 4.679 ( 7.256 -1.931 0.000) 7.509 4.821 ( -6.884 -1.422 0.000) 7.030 5.087 ( 0.648 -20.661 0.000) 20.671 5.102 ( -0.856 -20.905 0.000) 20.923 5.698 ( 1.704 13.162 0.000) 13.271 5.756 ( -3.884 12.457 0.000) 13.048 6.022 ( 1.372 0.176 0.000) 1.384 6.070 ( -3.443 0.377 0.000) 3.463 6.431 ( 1.044 -0.542 0.000) 1.176 6.446 ( -0.538 0.182 0.000) 0.568 6.547 ( 1.509 -2.494 0.000) 2.916 6.581 ( -1.608 -2.777 0.000) 3.209 6.788 ( 2.744 1.690 0.000) 3.223 6.824 ( -1.143 1.947 0.000) 2.258 7.183 ( 3.617 -11.021 0.000) 11.599 7.209 ( 0.632 -9.338 0.000) 9.359 8.462 ( 4.568 3.302 0.000) 5.637 8.551 ( -4.245 3.443 0.000) 5.466 8.646 ( 5.744 -1.652 0.000) 5.977 8.760 ( -5.684 -1.792 0.000) 5.960 9.546 ( 2.231 7.258 0.000) 7.593 9.602 ( -3.500 7.489 0.000) 8.267 9.845 ( 2.087 0.226 0.000) 2.099 9.890 ( -2.516 1.604 0.000) 2.984 12.172 ( 5.339 2.082 0.000) 5.731 12.266 ( -4.047 1.415 0.000) 4.288 12.435 ( 0.788 -3.542 0.000) 3.629 12.440 ( 0.647 -6.265 0.000) 6.298 14.193 ( 4.881 5.063 0.000) 7.033 14.295 ( -5.240 4.893 0.000) 7.170 14.796 ( 3.807 -17.580 0.000) 17.987 14.839 ( -0.740 -14.158 0.000) 14.177 19.725 ( 9.803 26.192 0.000) 27.966 19.986 ( -17.066 29.130 0.000) 33.761 20.697 ( 7.452 5.021 0.000) 8.985 20.862 ( -9.383 12.027 0.000) 15.254 21.615 ( 3.702 21.328 0.000) 21.646 21.707 ( -5.576 15.697 0.000) 16.658 23.177 ( 6.715 -15.934 0.000) 17.291 23.306 ( -6.300 -18.317 0.000) 19.370 25.020 ( 4.418 -0.004 0.000) 4.418 25.111 ( -4.517 -0.487 0.000) 4.543 25.186 ( 1.536 -4.055 0.000) 4.336 25.218 ( -1.702 -2.853 0.000) 3.323 ======================= Grid point 21 (13/64) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 0.000 11.570 0.000) 11.570 1.062 ( 0.000 20.916 0.000) 20.916 1.171 ( 0.000 -5.972 0.000) 5.972 1.464 ( 0.000 -18.157 0.000) 18.157 1.477 ( 0.000 1.583 0.000) 1.583 1.549 ( 0.000 -4.059 0.000) 4.059 1.822 ( 0.000 3.784 0.000) 3.784 1.896 ( 0.000 -3.114 0.000) 3.114 1.976 ( 0.000 7.547 0.000) 7.547 2.112 ( 0.000 -5.169 0.000) 5.169 2.180 ( 0.000 12.592 0.000) 12.592 2.418 ( 0.000 -10.847 0.000) 10.847 2.670 ( 0.000 14.338 0.000) 14.338 2.882 ( 0.000 -8.665 0.000) 8.665 3.043 ( 0.000 0.460 0.000) 0.460 3.049 ( 0.000 -0.123 0.000) 0.123 3.053 ( 0.000 1.604 0.000) 1.604 3.095 ( 0.000 -2.093 0.000) 2.093 3.481 ( 0.000 14.868 0.000) 14.868 3.499 ( 0.000 28.759 0.000) 28.759 3.713 ( 0.000 8.821 0.000) 8.821 3.780 ( 0.000 10.263 0.000) 10.263 3.784 ( 0.000 -11.894 0.000) 11.894 3.860 ( 0.000 5.903 0.000) 5.903 3.903 ( 0.000 -1.459 0.000) 1.459 4.081 ( 0.000 -9.724 0.000) 9.724 4.085 ( 0.000 11.751 0.000) 11.751 4.425 ( 0.000 5.136 0.000) 5.136 4.566 ( 0.000 -24.609 0.000) 24.609 4.679 ( 0.000 -20.304 0.000) 20.304 4.793 ( 0.000 7.633 0.000) 7.633 4.961 ( 0.000 -6.919 0.000) 6.919 5.941 ( 0.000 6.765 0.000) 6.765 6.016 ( 0.000 -1.358 0.000) 1.358 6.133 ( 0.000 5.177 0.000) 5.177 6.186 ( 0.000 -0.179 0.000) 0.179 6.441 ( 0.000 2.109 0.000) 2.109 6.502 ( 0.000 -3.642 0.000) 3.642 6.524 ( 0.000 0.808 0.000) 0.808 6.541 ( 0.000 -1.044 0.000) 1.044 6.565 ( 0.000 1.167 0.000) 1.167 6.597 ( 0.000 -1.940 0.000) 1.940 6.888 ( 0.000 2.128 0.000) 2.128 6.972 ( 0.000 -5.400 0.000) 5.400 8.335 ( 0.000 1.952 0.000) 1.952 8.378 ( 0.000 -2.343 0.000) 2.343 8.771 ( 0.000 4.603 0.000) 4.603 8.880 ( 0.000 -6.138 0.000) 6.138 9.616 ( 0.000 6.094 0.000) 6.094 9.721 ( 0.000 -4.170 0.000) 4.170 9.923 ( 0.000 3.893 0.000) 3.893 9.988 ( 0.000 -2.544 0.000) 2.544 12.001 ( 0.000 3.621 0.000) 3.621 12.074 ( 0.000 -3.486 0.000) 3.486 12.389 ( 0.000 0.581 0.000) 0.581 12.400 ( 0.000 -0.481 0.000) 0.481 14.147 ( 0.000 6.283 0.000) 6.283 14.294 ( 0.000 -8.224 0.000) 8.224 14.561 ( 0.000 3.919 0.000) 3.919 14.658 ( 0.000 -5.727 0.000) 5.727 19.904 ( 0.000 20.466 0.000) 20.466 20.266 ( 0.000 -14.569 0.000) 14.569 21.297 ( 0.000 21.212 0.000) 21.212 21.660 ( 0.000 -14.302 0.000) 14.302 22.234 ( 0.000 37.806 0.000) 37.806 22.419 ( 0.000 3.170 0.000) 3.170 22.490 ( 0.000 -3.821 0.000) 3.821 22.964 ( 0.000 -33.315 0.000) 33.315 24.925 ( 0.000 3.655 0.000) 3.655 25.020 ( 0.000 -5.468 0.000) 5.468 25.250 ( 0.000 1.115 0.000) 1.115 25.278 ( 0.000 -1.761 0.000) 1.761 ======================= Grid point 22 (14/64) ======================= q-point: ( 0.14 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( 5.857 9.596 0.000) 11.242 1.151 ( 8.334 18.056 0.000) 19.886 1.220 ( 4.691 -6.195 0.000) 7.771 1.488 ( 2.547 -14.026 0.000) 14.256 1.512 ( 3.595 3.077 0.000) 4.732 1.594 ( 3.896 -3.577 0.000) 5.289 1.794 ( -2.873 3.592 0.000) 4.600 1.891 ( -1.360 -5.158 0.000) 5.334 2.011 ( 3.717 7.756 0.000) 8.601 2.139 ( 2.759 -4.178 0.000) 5.006 2.181 ( 0.246 12.414 0.000) 12.416 2.418 ( 0.037 -10.869 0.000) 10.869 2.699 ( 2.861 13.317 0.000) 13.621 2.908 ( 3.243 -9.024 0.000) 9.589 3.064 ( 1.896 0.877 0.000) 2.089 3.071 ( 1.940 0.565 0.000) 2.021 3.116 ( 5.606 2.454 0.000) 6.119 3.169 ( 6.541 -2.143 0.000) 6.883 3.438 ( -3.864 16.700 0.000) 17.141 3.536 ( 2.937 23.911 0.000) 24.091 3.640 ( -5.208 12.742 0.000) 13.765 3.765 ( -1.778 -11.065 0.000) 11.207 3.774 ( -2.317 1.667 0.000) 2.854 3.850 ( -2.255 11.999 0.000) 12.209 3.877 ( -1.176 -6.713 0.000) 6.815 4.078 ( 0.109 -9.452 0.000) 9.452 4.078 ( -0.551 15.669 0.000) 15.679 4.452 ( 2.552 4.187 0.000) 4.903 4.560 ( -1.024 -22.387 0.000) 22.410 4.686 ( 0.642 -19.469 0.000) 19.479 4.752 ( -3.593 6.814 0.000) 7.703 4.933 ( -2.839 -7.505 0.000) 8.024 5.927 ( -1.231 6.987 0.000) 7.095 6.008 ( -0.729 -1.681 0.000) 1.832 6.098 ( -2.590 7.008 0.000) 7.471 6.184 ( -1.221 -1.763 0.000) 2.144 6.420 ( -0.962 2.042 0.000) 2.257 6.482 ( -1.218 -3.492 0.000) 3.698 6.507 ( -1.152 1.622 0.000) 1.990 6.547 ( 0.045 -2.286 0.000) 2.287 6.638 ( 5.778 1.742 0.000) 6.035 6.696 ( 8.367 -3.848 0.000) 9.209 6.890 ( 0.308 3.228 0.000) 3.243 6.990 ( 1.574 -6.056 0.000) 6.257 8.361 ( 2.594 2.182 0.000) 3.390 8.409 ( 2.970 -2.498 0.000) 3.881 8.752 ( -1.851 4.431 0.000) 4.802 8.855 ( -2.442 -5.635 0.000) 6.141 9.624 ( 0.864 6.204 0.000) 6.264 9.731 ( 0.977 -4.155 0.000) 4.268 9.892 ( -2.857 5.016 0.000) 5.773 9.975 ( -1.478 -2.931 0.000) 3.282 12.039 ( 3.691 4.037 0.000) 5.470 12.130 ( 5.004 -4.967 0.000) 7.051 12.380 ( -0.913 0.762 0.000) 1.189 12.396 ( -0.419 -0.771 0.000) 0.877 14.167 ( 2.027 6.508 0.000) 6.816 14.324 ( 2.945 -9.150 0.000) 9.612 14.544 ( -1.718 4.598 0.000) 4.909 14.656 ( -0.320 -6.562 0.000) 6.570 19.938 ( 3.442 20.786 0.000) 21.069 20.302 ( 3.696 -14.516 0.000) 14.979 21.176 ( -11.885 19.395 0.000) 22.747 21.496 ( -15.029 -11.844 0.000) 19.135 22.228 ( -0.516 37.271 0.000) 37.274 22.312 ( -5.083 15.743 0.000) 16.543 22.602 ( 5.857 -13.208 0.000) 14.448 22.947 ( -1.726 -32.637 0.000) 32.682 24.938 ( 1.273 3.379 0.000) 3.611 25.028 ( 0.873 -5.291 0.000) 5.362 25.234 ( -1.577 0.959 0.000) 1.846 25.261 ( -1.685 -1.730 0.000) 2.415 ======================= Grid point 23 (15/64) ======================= q-point: ( 0.29 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 8.574 6.735 0.000) 10.903 1.344 ( 7.510 -6.119 0.000) 9.687 1.353 ( 11.017 13.041 0.000) 17.071 1.555 ( 3.360 -4.619 0.000) 5.711 1.603 ( 4.595 4.423 0.000) 6.378 1.673 ( 3.473 -1.583 0.000) 3.817 1.712 ( -5.139 2.076 0.000) 5.542 1.831 ( -4.380 -6.766 0.000) 8.060 2.107 ( 5.193 6.169 0.000) 8.063 2.193 ( 0.958 11.340 0.000) 11.380 2.216 ( 4.810 -3.581 0.000) 5.997 2.416 ( -0.392 -10.390 0.000) 10.397 2.786 ( 6.130 13.025 0.000) 14.395 3.022 ( 8.107 -11.274 0.000) 13.886 3.098 ( 1.338 3.147 0.000) 3.419 3.117 ( 2.370 0.547 0.000) 2.432 3.237 ( 5.649 5.268 0.000) 7.724 3.291 ( 3.486 0.756 0.000) 3.567 3.334 ( -6.296 16.674 0.000) 17.823 3.556 ( -1.919 9.238 0.000) 9.435 3.566 ( -2.052 5.085 0.000) 5.483 3.694 ( -4.502 -2.877 0.000) 5.343 3.725 ( -2.417 5.329 0.000) 5.851 3.782 ( -2.554 0.263 0.000) 2.568 3.878 ( 1.350 2.757 0.000) 3.070 4.063 ( -1.047 18.224 0.000) 18.254 4.111 ( 3.722 -5.998 0.000) 7.059 4.504 ( -4.989 -10.798 0.000) 11.895 4.516 ( 3.754 0.984 0.000) 3.881 4.685 ( -2.461 -2.325 0.000) 3.385 4.697 ( 0.349 -17.549 0.000) 17.553 4.853 ( -4.975 -8.141 0.000) 9.541 5.904 ( -0.740 7.341 0.000) 7.378 5.994 ( -0.413 -2.180 0.000) 2.218 6.039 ( -3.474 7.626 0.000) 8.380 6.133 ( -3.640 -2.101 0.000) 4.203 6.418 ( 0.691 1.695 0.000) 1.830 6.472 ( 0.288 -3.187 0.000) 3.200 6.486 ( -0.968 2.024 0.000) 2.243 6.539 ( -0.805 -3.166 0.000) 3.267 6.757 ( 5.806 3.730 0.000) 6.901 6.868 ( 8.034 -7.135 0.000) 10.745 6.898 ( 0.384 4.697 0.000) 4.713 7.022 ( 1.375 -7.128 0.000) 7.259 8.432 ( 4.404 2.684 0.000) 5.158 8.488 ( 4.892 -2.838 0.000) 5.655 8.700 ( -3.374 4.049 0.000) 5.271 8.789 ( -4.081 -4.627 0.000) 6.170 9.650 ( 1.729 6.519 0.000) 6.744 9.760 ( 1.939 -4.108 0.000) 4.543 9.824 ( -3.695 6.540 0.000) 7.511 9.930 ( -2.878 -3.443 0.000) 4.487 12.131 ( 5.179 4.339 0.000) 6.757 12.238 ( 5.203 -6.320 0.000) 8.186 12.353 ( -1.894 1.362 0.000) 2.333 12.384 ( -0.789 -1.708 0.000) 1.881 14.227 ( 3.927 7.039 0.000) 8.060 14.403 ( 4.882 -10.893 0.000) 11.938 14.494 ( -3.321 5.974 0.000) 6.835 14.638 ( -1.584 -8.470 0.000) 8.617 20.042 ( 7.129 21.594 0.000) 22.740 20.411 ( 7.309 -14.208 0.000) 15.978 20.861 ( -18.601 19.376 0.000) 26.859 21.158 ( -17.352 -9.018 0.000) 19.555 22.216 ( -0.601 35.696 0.000) 35.701 22.243 ( -2.219 24.577 0.000) 24.677 22.698 ( 4.069 -19.821 0.000) 20.235 22.900 ( -2.880 -30.739 0.000) 30.873 24.976 ( 2.626 2.832 0.000) 3.863 25.056 ( 1.953 -4.820 0.000) 5.201 25.188 ( -3.025 0.772 0.000) 3.122 25.216 ( -2.719 -1.865 0.000) 3.297 ======================= Grid point 24 (16/64) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( 8.686 5.819 0.000) 10.455 1.500 ( 7.784 -5.222 0.000) 9.373 1.541 ( -5.154 4.495 0.000) 6.839 1.548 ( 6.942 10.750 0.000) 12.796 1.625 ( -3.981 -3.602 0.000) 5.369 1.643 ( -1.424 5.820 0.000) 5.992 1.725 ( 1.797 -1.490 0.000) 2.334 1.751 ( -2.260 -6.375 0.000) 6.764 2.190 ( 2.733 6.327 0.000) 6.892 2.211 ( 0.377 8.826 0.000) 8.834 2.316 ( 4.905 -5.542 0.000) 7.401 2.392 ( -2.438 -8.462 0.000) 8.806 2.937 ( 8.678 13.469 0.000) 16.023 3.089 ( -4.705 8.202 0.000) 9.456 3.161 ( 2.918 4.402 0.000) 5.281 3.193 ( 6.678 -11.899 0.000) 13.645 3.240 ( -0.953 7.926 0.000) 7.983 3.254 ( -3.948 9.875 0.000) 10.635 3.315 ( 2.236 0.707 0.000) 2.345 3.447 ( -8.545 -8.550 0.000) 12.088 3.575 ( 2.389 5.444 0.000) 5.946 3.647 ( -4.499 9.825 0.000) 10.806 3.671 ( 3.062 -3.600 0.000) 4.727 3.745 ( -2.938 -3.584 0.000) 4.634 3.949 ( 4.950 12.725 0.000) 13.654 4.029 ( -2.732 16.830 0.000) 17.050 4.223 ( 7.157 -1.050 0.000) 7.233 4.374 ( -7.652 -0.869 0.000) 7.701 4.595 ( 4.020 -4.453 0.000) 5.999 4.652 ( -1.533 -10.053 0.000) 10.169 4.703 ( 0.615 -14.561 0.000) 14.574 4.752 ( -4.589 -8.980 0.000) 10.084 5.911 ( 1.596 7.455 0.000) 7.624 5.965 ( -3.643 7.454 0.000) 8.297 6.004 ( 1.549 -2.287 0.000) 2.762 6.056 ( -3.615 -2.116 0.000) 4.189 6.441 ( 1.388 1.638 0.000) 2.147 6.466 ( -1.128 1.862 0.000) 2.177 6.490 ( 1.342 -2.920 0.000) 3.214 6.517 ( -1.331 -3.082 0.000) 3.357 6.852 ( 3.525 5.039 0.000) 6.150 6.895 ( -0.981 5.305 0.000) 5.395 6.990 ( 4.099 -8.354 0.000) 9.306 7.033 ( -0.537 -8.027 0.000) 8.045 8.527 ( 4.966 3.197 0.000) 5.906 8.593 ( 5.459 -3.243 0.000) 6.350 8.621 ( -4.473 3.636 0.000) 5.764 8.698 ( -5.045 -3.789 0.000) 6.310 9.693 ( 2.626 6.923 0.000) 7.404 9.753 ( -3.412 7.096 0.000) 7.873 9.807 ( 2.798 -4.004 0.000) 4.885 9.868 ( -3.263 -3.791 0.000) 5.002 12.229 ( 4.475 3.676 0.000) 5.791 12.304 ( -3.094 2.436 0.000) 3.938 12.321 ( 3.044 -5.344 0.000) 6.151 12.363 ( -1.455 -3.362 0.000) 3.663 14.317 ( 4.979 7.412 0.000) 8.929 14.414 ( -4.645 7.084 0.000) 8.471 14.504 ( 4.953 -11.539 0.000) 12.557 14.589 ( -3.469 -10.469 0.000) 11.029 20.225 ( 11.537 22.308 0.000) 25.114 20.503 ( -16.549 21.741 0.000) 27.323 20.591 ( 10.904 -13.199 0.000) 17.120 20.842 ( -14.437 -11.028 0.000) 18.167 22.208 ( -0.116 33.148 0.000) 33.149 22.214 ( -0.802 29.607 0.000) 29.618 22.771 ( 3.461 -24.336 0.000) 24.581 22.838 ( -3.321 -27.911 0.000) 28.107 25.040 ( 3.729 2.085 0.000) 4.272 25.102 ( 2.699 -3.914 0.000) 4.755 25.118 ( -3.941 1.221 0.000) 4.126 25.159 ( -2.943 -2.711 0.000) 4.001 ======================= Grid point 49 (17/64) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.303 ( 0.000 0.000 15.115) 15.115 0.372 ( 0.000 0.000 21.338) 21.338 0.765 ( 0.000 0.000 39.021) 39.021 0.879 ( 0.000 0.000 -1.505) 1.505 1.458 ( 0.000 0.000 -0.931) 0.931 1.533 ( 0.000 0.000 -7.638) 7.638 1.665 ( 0.000 0.000 13.568) 13.568 1.672 ( 0.000 0.000 -3.406) 3.406 1.743 ( 0.000 0.000 7.878) 7.878 1.924 ( 0.000 0.000 0.505) 0.505 1.925 ( 0.000 0.000 6.574) 6.574 2.166 ( 0.000 0.000 -2.856) 2.856 2.435 ( 0.000 0.000 -0.416) 0.416 2.443 ( 0.000 0.000 5.113) 5.113 2.675 ( 0.000 0.000 7.053) 7.053 2.686 ( 0.000 0.000 2.261) 2.261 2.868 ( 0.000 0.000 -11.938) 11.938 2.915 ( 0.000 0.000 -5.433) 5.433 3.116 ( 0.000 0.000 3.306) 3.306 3.268 ( 0.000 0.000 8.386) 8.386 3.377 ( 0.000 0.000 5.743) 5.743 3.414 ( 0.000 0.000 -11.793) 11.793 3.425 ( 0.000 0.000 13.524) 13.524 3.997 ( 0.000 0.000 -14.980) 14.980 4.052 ( 0.000 0.000 -2.251) 2.251 4.055 ( 0.000 0.000 -0.651) 0.651 4.428 ( 0.000 0.000 -5.982) 5.982 4.526 ( 0.000 0.000 -0.366) 0.366 4.586 ( 0.000 0.000 0.678) 0.678 4.913 ( 0.000 0.000 -7.220) 7.220 5.188 ( 0.000 0.000 -0.167) 0.167 5.562 ( 0.000 0.000 2.609) 2.609 5.682 ( 0.000 0.000 -4.748) 4.748 5.716 ( 0.000 0.000 -0.823) 0.823 6.005 ( 0.000 0.000 0.516) 0.516 6.159 ( 0.000 0.000 -1.949) 1.949 6.384 ( 0.000 0.000 -3.923) 3.923 6.415 ( 0.000 0.000 -0.420) 0.420 6.669 ( 0.000 0.000 4.003) 4.003 6.680 ( 0.000 0.000 -0.688) 0.688 6.760 ( 0.000 0.000 7.267) 7.267 7.141 ( 0.000 0.000 5.933) 5.933 7.168 ( 0.000 0.000 0.045) 0.045 8.152 ( 0.000 0.000 -10.134) 10.134 8.221 ( 0.000 0.000 1.272) 1.272 8.415 ( 0.000 0.000 -2.146) 2.146 8.638 ( 0.000 0.000 2.263) 2.263 8.734 ( 0.000 0.000 0.777) 0.777 9.343 ( 0.000 0.000 0.814) 0.814 9.531 ( 0.000 0.000 -2.332) 2.332 9.732 ( 0.000 0.000 0.680) 0.680 9.794 ( 0.000 0.000 -0.160) 0.160 11.909 ( 0.000 0.000 3.063) 3.063 12.164 ( 0.000 0.000 -1.389) 1.389 12.387 ( 0.000 0.000 0.071) 0.071 12.409 ( 0.000 0.000 -0.232) 0.232 13.965 ( 0.000 0.000 2.768) 2.768 14.387 ( 0.000 0.000 -4.987) 4.987 14.749 ( 0.000 0.000 3.952) 3.952 15.114 ( 0.000 0.000 -2.915) 2.915 18.992 ( 0.000 0.000 0.009) 0.009 18.992 ( 0.000 0.000 0.004) 0.004 20.210 ( 0.000 0.000 0.514) 0.514 20.287 ( 0.000 0.000 -0.735) 0.735 22.039 ( 0.000 0.000 3.608) 3.608 22.587 ( 0.000 0.000 -6.102) 6.102 22.933 ( 0.000 0.000 7.280) 7.280 23.913 ( 0.000 0.000 -10.033) 10.033 24.921 ( 0.000 0.000 5.906) 5.906 25.240 ( 0.000 0.000 -0.872) 0.872 25.463 ( 0.000 0.000 8.514) 8.514 26.318 ( 0.000 0.000 -5.868) 5.868 ======================= Grid point 50 (18/64) ======================= q-point: ( 0.14 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.356 ( 4.946 0.000 12.272) 13.231 0.453 ( 13.669 0.000 14.399) 19.854 0.867 ( -1.246 0.000 -1.356) 1.841 1.038 ( 19.892 0.000 29.820) 35.846 1.468 ( 1.060 0.000 -0.856) 1.362 1.521 ( -0.015 0.000 -3.652) 3.652 1.664 ( -0.946 0.000 -2.258) 2.448 1.713 ( -2.261 0.000 6.036) 6.446 1.732 ( 3.163 0.000 8.703) 9.260 1.843 ( -3.927 0.000 10.054) 10.794 1.918 ( -1.260 0.000 0.308) 1.297 2.225 ( 1.601 0.000 -8.852) 8.996 2.451 ( 1.416 0.000 3.272) 3.565 2.457 ( 2.479 0.000 1.222) 2.764 2.668 ( -0.701 0.000 6.733) 6.769 2.704 ( 1.712 0.000 2.205) 2.792 2.924 ( 4.696 0.000 -12.217) 13.088 2.978 ( 5.451 0.000 -5.783) 7.947 3.111 ( -1.620 0.000 2.971) 3.384 3.332 ( -4.158 0.000 5.027) 6.524 3.361 ( 8.643 0.000 6.162) 10.615 3.461 ( 3.036 0.000 8.234) 8.776 3.489 ( 6.873 0.000 -10.977) 12.951 3.916 ( -5.378 0.000 -10.260) 11.584 4.063 ( 0.568 0.000 -1.341) 1.456 4.090 ( 2.539 0.000 -2.173) 3.342 4.423 ( -0.433 0.000 -1.624) 1.681 4.446 ( -7.494 0.000 -0.903) 7.548 4.590 ( 0.439 0.000 0.515) 0.677 4.879 ( -3.371 0.000 -6.521) 7.340 5.198 ( 0.851 0.000 1.124) 1.410 5.564 ( 0.204 0.000 2.364) 2.373 5.636 ( -3.106 0.000 -4.466) 5.440 5.705 ( -1.075 0.000 -0.735) 1.302 5.976 ( -1.919 0.000 1.188) 2.257 6.170 ( -0.273 0.000 -1.014) 1.050 6.369 ( 0.680 0.000 -4.358) 4.411 6.429 ( -0.282 0.000 -0.620) 0.681 6.546 ( -3.214 0.000 1.530) 3.559 6.748 ( 0.627 0.000 10.210) 10.229 6.793 ( 1.723 0.000 6.736) 6.953 7.042 ( -5.403 0.000 4.217) 6.854 7.281 ( 6.094 0.000 0.114) 6.095 7.816 ( -17.115 0.000 2.514) 17.298 8.239 ( 1.891 0.000 1.375) 2.338 8.443 ( 2.740 0.000 -2.223) 3.528 8.609 ( -2.663 0.000 2.254) 3.489 8.737 ( 0.014 0.000 0.413) 0.413 9.346 ( 0.262 0.000 0.919) 0.955 9.513 ( -1.757 0.000 -1.597) 2.374 9.740 ( 0.741 0.000 0.272) 0.789 9.794 ( 0.008 0.000 -0.224) 0.225 11.934 ( 3.457 0.000 2.222) 4.109 12.339 ( 0.629 0.000 -2.725) 2.796 12.416 ( 0.994 0.000 -0.732) 1.235 12.508 ( 10.633 0.000 -13.696) 17.339 13.975 ( 1.379 0.000 2.585) 2.930 14.399 ( -2.047 0.000 -1.937) 2.818 14.917 ( 9.833 0.000 -8.546) 13.028 15.234 ( 9.484 0.000 -15.429) 18.111 18.994 ( 0.233 0.000 0.006) 0.233 18.995 ( 0.232 0.000 0.010) 0.233 20.212 ( 0.206 0.000 0.456) 0.500 20.281 ( -0.553 0.000 -0.669) 0.868 21.957 ( -21.634 0.000 23.540) 31.971 22.004 ( -15.358 0.000 16.757) 22.731 23.122 ( 8.276 0.000 -5.131) 9.738 23.871 ( -4.373 0.000 -9.567) 10.519 24.953 ( 2.704 0.000 4.775) 5.487 25.244 ( 0.438 0.000 -0.678) 0.807 25.431 ( -3.156 0.000 7.863) 8.473 25.726 ( -28.230 0.000 25.231) 37.862 ======================= Grid point 51 (19/64) ======================= q-point: ( 0.29 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.480 ( 7.148 0.000 7.541) 10.390 0.814 ( 19.588 0.000 2.400) 19.735 0.826 ( -3.039 0.000 -0.667) 3.111 1.385 ( 12.373 0.000 19.362) 22.978 1.501 ( 2.228 0.000 -0.546) 2.294 1.542 ( 1.917 0.000 3.918) 4.362 1.630 ( -2.225 0.000 1.828) 2.880 1.665 ( -5.411 0.000 1.594) 5.640 1.684 ( -0.410 0.000 1.236) 1.302 1.862 ( -4.168 0.000 -0.542) 4.203 1.907 ( 6.840 0.000 11.681) 13.536 2.194 ( -4.041 0.000 -1.747) 4.402 2.529 ( 6.403 0.000 -1.291) 6.532 2.529 ( 4.169 0.000 4.222) 5.933 2.650 ( -1.004 0.000 6.151) 6.232 2.759 ( 4.239 0.000 2.143) 4.750 2.974 ( -2.630 0.000 -4.886) 5.549 3.085 ( 4.357 0.000 -5.579) 7.078 3.127 ( 7.162 0.000 -7.243) 10.186 3.217 ( -7.309 0.000 5.045) 8.881 3.508 ( 0.574 0.000 -4.248) 4.287 3.527 ( 4.910 0.000 1.117) 5.035 3.663 ( 10.167 0.000 -10.762) 14.805 3.837 ( -0.410 0.000 -2.720) 2.750 4.065 ( -0.842 0.000 -3.569) 3.667 4.150 ( 3.307 0.000 1.508) 3.635 4.267 ( -8.859 0.000 5.836) 10.608 4.410 ( -1.571 0.000 1.126) 1.933 4.602 ( 0.835 0.000 0.200) 0.858 4.790 ( -5.176 0.000 -4.464) 6.835 5.224 ( 2.206 0.000 2.964) 3.695 5.562 ( -4.967 0.000 -2.619) 5.615 5.573 ( 0.842 0.000 1.713) 1.909 5.675 ( -1.841 0.000 -0.439) 1.893 5.950 ( -0.354 0.000 0.367) 0.510 6.128 ( -3.596 0.000 1.610) 3.940 6.408 ( 0.330 0.000 -0.282) 0.433 6.444 ( 4.925 0.000 -3.782) 6.210 6.512 ( -1.385 0.000 -3.337) 3.613 6.746 ( -1.166 0.000 11.757) 11.815 6.804 ( 0.347 0.000 7.972) 7.980 6.940 ( -4.932 0.000 4.539) 6.703 7.384 ( 4.395 0.000 -1.889) 4.784 7.606 ( -6.012 0.000 -6.872) 9.130 8.293 ( 3.460 0.000 1.608) 3.816 8.515 ( 4.304 0.000 -2.315) 4.887 8.543 ( -3.894 0.000 2.197) 4.471 8.725 ( -1.416 0.000 -0.500) 1.502 9.356 ( 0.816 0.000 1.151) 1.411 9.469 ( -2.521 0.000 -0.245) 2.532 9.757 ( 0.937 0.000 -0.287) 0.980 9.793 ( -0.160 0.000 -0.379) 0.412 12.029 ( 5.742 0.000 1.822) 6.024 12.312 ( -2.500 0.000 -0.270) 2.515 12.446 ( 2.068 0.000 -1.234) 2.408 12.599 ( 0.090 0.000 -8.860) 8.860 14.022 ( 3.235 0.000 2.307) 3.973 14.319 ( -5.342 0.000 0.899) 5.417 15.069 ( 6.605 0.000 -6.418) 9.210 15.343 ( 0.917 0.000 -17.034) 17.058 19.000 ( 0.285 0.000 0.014) 0.286 19.000 ( 0.295 0.000 0.010) 0.295 20.219 ( 0.465 0.000 0.290) 0.548 20.266 ( -0.895 0.000 -0.487) 1.019 21.608 ( -7.386 0.000 27.980) 28.938 21.855 ( -7.873 0.000 6.300) 10.083 23.272 ( 7.544 0.000 -5.653) 9.427 23.749 ( -7.538 0.000 -8.520) 11.376 25.014 ( 3.494 0.000 4.856) 5.982 25.259 ( 1.095 0.000 0.056) 1.097 25.335 ( -6.380 0.000 8.084) 10.299 25.419 ( -6.884 0.000 11.540) 13.437 ======================= Grid point 52 (20/64) ======================= q-point: ( 0.43 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( 6.939 0.000 3.690) 7.859 0.744 ( -5.216 0.000 0.960) 5.304 1.162 ( 14.971 0.000 -0.347) 14.975 1.399 ( -8.788 0.000 2.763) 9.212 1.548 ( 2.297 0.000 0.488) 2.348 1.589 ( -1.940 0.000 1.985) 2.775 1.601 ( 4.628 0.000 4.513) 6.465 1.653 ( 0.550 0.000 11.549) 11.562 1.700 ( 2.241 0.000 -0.193) 2.249 1.771 ( -4.584 0.000 -0.776) 4.650 2.026 ( 4.556 0.000 9.854) 10.856 2.104 ( -4.211 0.000 4.119) 5.890 2.595 ( 2.351 0.000 5.460) 5.945 2.628 ( -1.264 0.000 5.695) 5.834 2.689 ( 9.270 0.000 -2.475) 9.594 2.863 ( -7.612 0.000 -0.897) 7.664 2.881 ( 7.978 0.000 3.177) 8.587 3.054 ( -8.925 0.000 4.470) 9.982 3.201 ( 6.986 0.000 -11.239) 13.234 3.275 ( 4.308 0.000 -9.329) 10.276 3.451 ( -3.500 0.000 -14.566) 14.980 3.508 ( -4.752 0.000 -5.706) 7.425 3.863 ( 9.352 0.000 -9.697) 13.472 3.943 ( 8.302 0.000 8.457) 11.851 4.010 ( -5.096 0.000 -7.025) 8.679 4.094 ( -7.012 0.000 7.563) 10.313 4.247 ( 4.655 0.000 7.176) 8.554 4.347 ( -4.725 0.000 4.557) 6.565 4.629 ( 2.102 0.000 -0.227) 2.114 4.692 ( -4.304 0.000 -1.767) 4.652 5.302 ( 5.756 0.000 2.635) 6.331 5.437 ( -7.268 0.000 0.652) 7.297 5.598 ( 1.648 0.000 0.878) 1.868 5.636 ( -2.061 0.000 0.109) 2.064 5.971 ( 2.557 0.000 1.042) 2.761 6.045 ( -4.479 0.000 2.505) 5.132 6.423 ( 1.665 0.000 -4.019) 4.350 6.467 ( -2.360 0.000 -4.045) 4.683 6.580 ( 7.043 0.000 1.369) 7.175 6.697 ( -4.122 0.000 9.837) 10.666 6.818 ( 0.921 0.000 4.909) 4.995 6.854 ( -3.258 0.000 3.118) 4.510 7.460 ( 3.369 0.000 -5.071) 6.088 7.523 ( -3.250 0.000 -8.017) 8.651 8.372 ( 4.336 0.000 1.857) 4.717 8.459 ( -4.438 0.000 2.062) 4.893 8.603 ( 4.350 0.000 -2.139) 4.847 8.679 ( -3.163 0.000 -1.497) 3.499 9.380 ( 1.618 0.000 1.226) 2.030 9.419 ( -2.338 0.000 0.797) 2.470 9.775 ( 0.778 0.000 -0.526) 0.939 9.787 ( -0.469 0.000 -0.517) 0.698 12.145 ( 5.675 0.000 1.381) 5.841 12.245 ( -4.269 0.000 0.632) 4.315 12.498 ( 3.136 0.000 -2.419) 3.960 12.562 ( -3.034 0.000 -4.615) 5.522 14.101 ( 4.779 0.000 2.089) 5.216 14.206 ( -5.712 0.000 1.708) 5.962 15.194 ( 6.031 0.000 -7.350) 9.508 15.300 ( -4.378 0.000 -11.065) 11.900 19.004 ( 0.141 0.000 0.017) 0.142 19.005 ( 0.117 0.000 0.013) 0.117 20.231 ( 0.749 0.000 0.046) 0.751 20.248 ( -0.940 0.000 -0.230) 0.968 21.585 ( 3.348 0.000 16.337) 16.677 21.698 ( -7.437 0.000 9.773) 12.281 23.426 ( 8.065 0.000 -6.520) 10.370 23.589 ( -8.347 0.000 -7.551) 11.256 25.097 ( 5.006 0.000 5.385) 7.353 25.209 ( -6.104 0.000 6.438) 8.872 25.289 ( 1.810 0.000 1.233) 2.190 25.334 ( -2.895 0.000 4.293) 5.178 ======================= Grid point 56 (21/64) ======================= q-point: ( 0.00 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( 0.000 7.239 16.345) 17.876 0.812 ( 0.000 5.181 32.700) 33.108 1.163 ( 0.000 48.005 3.399) 48.125 1.318 ( 0.000 22.225 -0.464) 22.230 1.460 ( 0.000 -4.778 -7.071) 8.534 1.576 ( 0.000 2.399 11.682) 11.926 1.594 ( 0.000 11.605 -0.605) 11.621 1.799 ( 0.000 3.257 7.176) 7.881 1.857 ( 0.000 10.254 -1.699) 10.394 1.901 ( 0.000 1.303 9.992) 10.076 1.972 ( 0.000 9.093 2.415) 9.408 2.147 ( 0.000 -0.963 -2.869) 3.026 2.316 ( 0.000 -7.875 6.126) 9.978 2.687 ( 0.000 15.855 -7.509) 17.543 2.827 ( 0.000 10.270 -0.132) 10.271 2.853 ( 0.000 -1.754 -11.488) 11.621 2.887 ( 0.000 3.793 -5.374) 6.578 2.945 ( 0.000 13.297 -0.197) 13.298 3.086 ( 0.000 -2.220 4.970) 5.443 3.281 ( 0.000 2.042 7.824) 8.086 3.293 ( 0.000 -6.985 -0.354) 6.994 3.433 ( 0.000 5.457 5.310) 7.614 3.455 ( 0.000 0.499 1.523) 1.603 3.975 ( 0.000 -0.977 -7.201) 7.267 4.026 ( 0.000 -1.884 1.745) 2.568 4.128 ( 0.000 4.951 -7.523) 9.006 4.196 ( 0.000 -10.265 -9.017) 13.663 4.527 ( 0.000 -0.188 -2.532) 2.539 4.696 ( 0.000 -13.974 -0.738) 13.993 4.870 ( 0.000 11.752 -6.904) 13.630 5.395 ( 0.000 4.991 -1.703) 5.273 5.433 ( 0.000 -2.999 0.615) 3.061 5.527 ( 0.000 -16.012 -0.382) 16.016 5.747 ( 0.000 6.420 -4.921) 8.089 6.063 ( 0.000 4.371 0.351) 4.385 6.195 ( 0.000 0.340 0.913) 0.974 6.392 ( 0.000 0.659 -4.524) 4.571 6.411 ( 0.000 -0.335 -0.772) 0.841 6.636 ( 0.000 -5.119 0.705) 5.168 6.645 ( 0.000 -2.437 1.877) 3.076 6.751 ( 0.000 -0.725 8.818) 8.848 6.998 ( 0.000 -26.568 28.527) 38.982 7.068 ( 0.000 -6.153 4.678) 7.730 7.193 ( 0.000 -11.094 5.361) 12.321 8.263 ( 0.000 3.374 2.337) 4.104 8.455 ( 0.000 0.132 1.401) 1.407 8.655 ( 0.000 1.541 1.751) 2.332 9.026 ( 0.000 1.007 -8.334) 8.395 9.389 ( 0.000 4.313 1.113) 4.454 9.750 ( 0.000 3.072 -6.574) 7.256 9.764 ( 0.000 3.050 0.668) 3.122 9.891 ( 0.000 9.588 -8.287) 12.673 11.905 ( 0.000 0.439 2.067) 2.113 12.153 ( 0.000 -1.129 -1.521) 1.894 12.381 ( 0.000 -0.147 0.615) 0.632 12.409 ( 0.000 -0.027 -0.182) 0.183 13.984 ( 0.000 2.109 2.240) 3.076 14.393 ( 0.000 0.373 -5.472) 5.485 14.688 ( 0.000 -5.490 4.339) 6.998 14.962 ( 0.000 -9.077 1.249) 9.162 19.135 ( 0.000 13.565 0.686) 13.582 19.925 ( 0.000 47.048 -49.171) 68.054 20.396 ( 0.000 19.757 -2.719) 19.943 20.445 ( 0.000 14.909 -0.625) 14.922 22.013 ( 0.000 -2.251 3.080) 3.815 22.557 ( 0.000 -2.886 -6.781) 7.369 22.759 ( 0.000 -12.191 16.586) 20.584 23.805 ( 0.000 -10.668 -9.101) 14.023 24.915 ( 0.000 -0.458 5.278) 5.298 25.210 ( 0.000 -2.935 -0.790) 3.040 25.446 ( 0.000 -1.532 8.536) 8.673 25.805 ( 0.000 -25.865 26.511) 37.038 ======================= Grid point 57 (22/64) ======================= q-point: ( 0.14 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( 10.633 7.082 11.277) 17.041 1.049 ( 16.785 3.412 25.923) 31.071 1.183 ( 2.469 44.298 2.325) 44.427 1.324 ( 0.459 24.645 -0.258) 24.651 1.456 ( 0.278 -2.836 -2.861) 4.038 1.581 ( -0.178 8.996 1.491) 9.121 1.639 ( 4.108 2.544 6.842) 8.376 1.798 ( -3.517 6.665 5.234) 9.175 1.805 ( -3.395 1.856 6.540) 7.599 1.879 ( 1.452 6.841 2.673) 7.487 1.938 ( -2.619 8.417 2.166) 9.077 2.182 ( 2.577 -1.543 -2.241) 3.747 2.352 ( 2.926 -5.021 4.525) 7.365 2.681 ( -0.498 14.650 -5.065) 15.509 2.842 ( 1.026 11.218 0.498) 11.276 2.888 ( -0.327 12.444 1.410) 12.528 2.914 ( 5.263 -1.035 -11.987) 13.132 2.972 ( 3.752 1.758 -5.632) 6.992 3.064 ( -2.469 -2.921 5.009) 6.302 3.325 ( 3.357 -3.030 0.284) 4.531 3.378 ( 7.003 -1.724 3.493) 8.013 3.410 ( -0.766 4.854 5.456) 7.343 3.510 ( 5.039 0.656 -1.064) 5.192 3.919 ( -4.820 0.320 -8.774) 10.016 4.002 ( -1.027 -2.578 0.520) 2.823 4.145 ( -0.609 -3.534 -4.686) 5.901 4.221 ( 3.229 -3.633 -4.144) 6.387 4.449 ( -7.242 0.397 -1.339) 7.376 4.681 ( -1.414 -12.831 -0.390) 12.914 4.854 ( -1.213 11.783 -3.667) 12.400 5.387 ( -0.717 4.420 -1.142) 4.621 5.439 ( 0.453 -2.931 0.414) 2.995 5.519 ( -0.695 -15.680 -0.273) 15.697 5.698 ( -3.322 6.229 -3.612) 7.930 6.021 ( -2.613 2.843 1.701) 4.219 6.200 ( -1.069 1.162 0.257) 1.600 6.374 ( 0.439 0.074 -3.546) 3.573 6.438 ( 0.590 0.922 -2.136) 2.400 6.514 ( -2.354 -2.747 1.216) 3.816 6.747 ( 0.621 -0.192 10.575) 10.595 6.782 ( 1.873 -1.034 7.131) 7.444 6.995 ( -4.159 -4.454 3.961) 7.268 7.151 ( 10.473 -26.334 8.020) 29.453 7.240 ( 3.354 -10.177 1.692) 10.848 8.282 ( 1.900 3.382 2.307) 4.513 8.477 ( 2.249 0.536 0.612) 2.392 8.636 ( -1.867 1.749 1.750) 3.100 8.945 ( -6.555 4.645 -5.930) 9.985 9.393 ( 0.352 4.393 1.174) 4.561 9.649 ( -6.655 7.376 -3.308) 10.471 9.784 ( 0.628 1.543 -0.939) 1.912 9.853 ( -1.604 7.540 -1.852) 7.928 11.941 ( 3.659 0.833 1.662) 4.105 12.314 ( 5.513 -3.636 -5.625) 8.675 12.402 ( 3.699 -3.197 -1.642) 5.158 12.421 ( 2.456 -1.742 -0.815) 3.120 13.999 ( 1.592 2.333 2.139) 3.543 14.402 ( -1.227 0.472 -2.738) 3.038 14.795 ( 9.399 -11.068 -4.317) 15.148 15.005 ( 3.969 -12.164 -0.309) 12.799 19.144 ( 0.914 14.135 0.586) 14.177 19.777 ( -13.245 47.484 -35.436) 60.711 20.378 ( -0.561 14.609 0.584) 14.631 20.463 ( 0.735 18.455 -3.689) 18.835 21.959 ( -6.415 -1.081 4.676) 8.011 22.007 ( -27.789 2.184 28.769) 40.058 23.018 ( 10.580 -9.057 -3.438) 14.345 23.768 ( -3.916 -10.303 -8.653) 14.012 24.942 ( 2.394 -0.900 4.633) 5.292 25.215 ( 0.521 -2.869 -0.608) 2.979 25.414 ( -3.188 -1.551 8.008) 8.757 25.580 ( -14.301 -9.797 23.257) 29.007 ======================= Grid point 58 (23/64) ======================= q-point: ( 0.29 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 17.435 4.387 1.922) 18.080 1.217 ( 3.495 39.014 4.210) 39.396 1.326 ( -0.548 29.225 -0.120) 29.231 1.346 ( 7.820 -1.151 10.068) 12.800 1.479 ( 1.745 -1.115 4.421) 4.882 1.611 ( 2.982 8.590 4.901) 10.330 1.636 ( -3.875 2.960 4.568) 6.682 1.724 ( -0.774 -0.148 1.888) 2.046 1.808 ( 1.620 14.406 3.206) 14.847 1.888 ( -1.154 3.212 2.003) 3.957 1.943 ( 3.906 8.693 5.509) 11.008 2.182 ( -2.615 -0.382 0.541) 2.697 2.458 ( 7.724 -2.650 2.783) 8.627 2.683 ( 1.102 10.430 -0.557) 10.503 2.829 ( -2.425 14.223 4.599) 15.144 2.900 ( 1.084 6.253 -0.228) 6.351 2.975 ( -2.519 4.558 -0.530) 5.235 3.064 ( 6.598 -4.360 -7.284) 10.752 3.076 ( 5.582 -0.311 -7.701) 9.516 3.297 ( -3.939 6.397 1.636) 7.688 3.454 ( 2.743 -4.059 -4.508) 6.657 3.520 ( 3.597 -0.793 0.751) 3.759 3.641 ( 8.095 -1.773 -6.773) 10.702 3.844 ( -0.686 0.651 -4.387) 4.488 3.985 ( -0.636 -3.413 1.037) 3.623 4.136 ( 0.157 -8.378 0.223) 8.382 4.253 ( -3.147 -2.636 -0.914) 4.205 4.290 ( -5.688 1.315 2.953) 6.542 4.661 ( 0.014 -7.851 0.257) 7.855 4.822 ( -2.323 10.475 -0.804) 10.760 5.378 ( 0.326 3.956 -0.329) 3.983 5.447 ( 0.484 -4.508 1.099) 4.665 5.500 ( -1.220 -14.621 -0.061) 14.672 5.631 ( -3.955 7.016 -1.486) 8.190 5.984 ( -0.831 1.968 0.760) 2.267 6.147 ( -3.787 1.144 1.435) 4.208 6.397 ( 0.760 -1.095 -0.415) 1.396 6.462 ( 3.167 1.038 -2.910) 4.424 6.495 ( -0.511 -1.284 -4.433) 4.643 6.739 ( -1.603 -1.065 12.118) 12.270 6.801 ( 1.074 -0.131 7.429) 7.508 6.909 ( -4.090 -2.534 3.627) 6.026 7.303 ( 3.028 -8.043 -2.350) 8.909 7.314 ( 5.245 -18.416 -5.033) 19.799 8.335 ( 3.446 3.391 2.177) 5.302 8.538 ( 3.196 0.964 -0.718) 3.415 8.585 ( -2.685 2.603 1.730) 4.120 8.823 ( -5.363 4.908 -3.194) 7.940 9.405 ( 0.890 4.580 1.258) 4.832 9.542 ( -4.212 6.256 -0.572) 7.564 9.795 ( 0.587 1.552 -0.858) 1.868 9.833 ( -0.711 5.071 -0.510) 5.146 12.038 ( 5.713 0.870 1.514) 5.974 12.313 ( -2.259 0.117 -0.606) 2.341 12.436 ( 1.617 -0.996 -1.180) 2.236 12.517 ( 2.457 -6.838 -5.874) 9.343 14.048 ( 3.338 2.556 2.043) 4.675 14.336 ( -4.777 1.766 0.375) 5.107 14.961 ( 6.538 -11.052 -7.061) 14.654 15.089 ( 3.428 -17.433 -5.397) 18.569 19.171 ( 1.911 16.027 0.210) 16.142 19.506 ( -12.221 38.451 -13.615) 42.582 20.383 ( 0.954 13.804 0.130) 13.838 20.462 ( -0.742 18.803 -3.321) 19.108 21.639 ( -8.506 4.120 26.322) 27.967 21.834 ( -7.442 -1.546 5.870) 9.603 23.193 ( 8.030 -7.631 -5.334) 12.294 23.657 ( -6.945 -9.240 -7.793) 13.940 25.000 ( 3.547 -1.127 4.654) 5.959 25.232 ( 1.273 -2.618 0.011) 2.911 25.317 ( -6.159 -1.540 8.333) 10.476 25.391 ( -5.463 -2.366 10.248) 11.852 ======================= Grid point 59 (24/64) ======================= q-point: ( 0.43 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( 12.846 7.883 -0.180) 15.073 1.280 ( -2.976 30.402 0.962) 30.562 1.291 ( 1.871 26.440 0.408) 26.509 1.365 ( -3.804 4.487 3.054) 6.628 1.531 ( 3.542 -0.615 4.520) 5.775 1.575 ( -0.850 1.777 2.646) 3.299 1.680 ( 0.472 4.861 7.419) 8.882 1.694 ( -1.265 4.812 3.392) 6.022 1.848 ( 1.646 13.822 0.020) 13.920 1.868 ( -0.668 10.804 0.579) 10.840 2.039 ( 4.639 3.400 8.659) 10.395 2.115 ( -3.530 1.903 4.261) 5.851 2.630 ( 8.946 -0.889 2.490) 9.328 2.727 ( 3.119 6.590 1.907) 7.536 2.765 ( -3.941 10.152 5.850) 12.362 2.830 ( -6.583 -2.101 -0.753) 6.951 3.005 ( 4.742 10.746 1.340) 11.822 3.106 ( -3.906 3.784 0.715) 5.485 3.211 ( 7.460 1.645 -11.950) 14.183 3.289 ( 2.945 2.921 -6.909) 8.058 3.428 ( -3.557 -2.073 -14.066) 14.656 3.483 ( -5.257 -2.382 -6.430) 8.641 3.808 ( 7.903 -4.650 -7.477) 11.832 3.898 ( 1.067 -5.564 -2.213) 6.082 3.993 ( 3.416 1.874 6.798) 7.835 4.116 ( -7.132 1.173 6.874) 9.975 4.157 ( 2.326 -8.820 3.476) 9.762 4.225 ( -3.830 -5.915 3.639) 7.931 4.690 ( 2.808 0.277 -0.001) 2.822 4.759 ( -3.757 6.714 -0.169) 7.695 5.415 ( 3.270 -0.947 0.238) 3.413 5.460 ( 0.212 -8.376 0.872) 8.424 5.476 ( -0.437 -7.423 0.753) 7.474 5.536 ( -5.154 9.158 1.203) 10.577 5.997 ( 2.192 1.542 1.107) 2.899 6.065 ( -4.244 1.266 2.196) 4.943 6.416 ( 1.616 -0.798 -3.711) 4.126 6.457 ( -2.170 -0.867 -4.056) 4.681 6.573 ( 6.110 -0.975 0.726) 6.229 6.683 ( -4.372 -1.740 8.501) 9.716 6.822 ( 0.914 0.518 4.771) 4.885 6.846 ( -1.998 -0.364 3.025) 3.643 7.353 ( 1.872 -9.250 -5.007) 10.684 7.368 ( 0.628 -11.662 -6.349) 13.293 8.413 ( 4.260 3.300 1.956) 5.733 8.498 ( -4.209 2.921 1.648) 5.382 8.634 ( 4.631 1.850 -1.456) 5.195 8.726 ( -4.658 2.929 -2.151) 5.908 9.430 ( 1.734 4.784 1.171) 5.221 9.474 ( -2.782 5.178 0.648) 5.913 9.807 ( 0.644 2.194 -0.753) 2.408 9.820 ( -0.645 3.375 -0.571) 3.483 12.153 ( 5.578 0.731 1.177) 5.748 12.250 ( -4.133 0.493 0.470) 4.189 12.476 ( 2.318 -2.132 -2.137) 3.807 12.518 ( -1.620 -4.039 -3.770) 5.757 14.129 ( 4.777 2.674 1.860) 5.782 14.232 ( -5.473 2.478 1.413) 6.171 15.062 ( 3.940 -11.958 -6.242) 14.053 15.113 ( -0.967 -15.450 -6.764) 16.894 19.223 ( 3.495 19.915 -0.824) 20.236 19.320 ( -6.751 27.142 -3.933) 28.244 20.409 ( 1.513 15.495 -0.913) 15.595 20.439 ( -1.459 17.459 -2.029) 17.637 21.593 ( 2.303 1.872 15.923) 16.197 21.689 ( -6.709 -0.157 9.456) 11.596 23.350 ( 7.937 -7.606 -6.211) 12.627 23.507 ( -7.935 -8.229 -7.026) 13.418 25.085 ( 5.051 -1.046 5.142) 7.283 25.196 ( -5.988 -1.126 6.272) 8.744 25.265 ( 1.984 -2.282 1.284) 3.285 25.313 ( -2.966 -1.942 4.243) 5.529 ======================= Grid point 63 (25/64) ======================= q-point: ( 0.00 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( 0.000 13.781 5.142) 14.709 0.952 ( 0.000 6.960 18.164) 19.452 1.384 ( 0.000 -1.049 -4.787) 4.901 1.397 ( 0.000 -1.196 4.614) 4.766 1.710 ( 0.000 1.920 16.138) 16.252 1.733 ( 0.000 8.295 2.142) 8.567 1.815 ( 0.000 0.368 3.477) 3.496 1.915 ( 0.000 -0.630 -2.081) 2.174 1.928 ( 0.000 13.172 1.654) 13.275 2.031 ( 0.000 0.952 15.323) 15.352 2.115 ( 0.000 -0.425 -3.929) 3.952 2.294 ( 0.000 18.739 5.220) 19.453 2.510 ( 0.000 20.200 1.889) 20.289 2.825 ( 0.000 5.720 -10.041) 11.556 2.873 ( 0.000 -0.427 -9.671) 9.680 2.923 ( 0.000 2.397 -3.332) 4.105 3.023 ( 0.000 14.552 -5.399) 15.521 3.058 ( 0.000 -2.587 0.205) 2.595 3.216 ( 0.000 0.178 2.994) 2.999 3.222 ( 0.000 10.633 2.952) 11.035 3.428 ( 0.000 13.833 4.637) 14.589 3.519 ( 0.000 6.834 0.879) 6.890 3.607 ( 0.000 12.100 2.195) 12.298 3.953 ( 0.000 -1.929 -0.334) 1.958 3.981 ( 0.000 -3.799 0.526) 3.835 4.048 ( 0.000 -3.220 -6.178) 6.967 4.187 ( 0.000 -1.761 -11.713) 11.845 4.416 ( 0.000 -7.105 2.011) 7.384 4.585 ( 0.000 3.093 -1.520) 3.446 4.964 ( 0.000 -2.901 -6.853) 7.441 5.085 ( 0.000 -19.973 2.026) 20.075 5.150 ( 0.000 -19.113 1.113) 19.145 5.693 ( 0.000 12.663 -4.358) 13.392 5.918 ( 0.000 9.288 -5.579) 10.834 6.120 ( 0.000 -5.745 4.762) 7.462 6.139 ( 0.000 2.629 -0.824) 2.755 6.408 ( 0.000 0.174 -1.453) 1.463 6.408 ( 0.000 1.033 -5.430) 5.528 6.530 ( 0.000 -2.960 1.276) 3.223 6.574 ( 0.000 -4.232 -0.481) 4.259 6.735 ( 0.000 -0.961 9.724) 9.771 6.748 ( 0.000 -3.775 12.419) 12.981 6.951 ( 0.000 -4.165 3.728) 5.589 7.085 ( 0.000 -4.580 0.260) 4.588 8.326 ( 0.000 2.616 3.401) 4.291 8.442 ( 0.000 -1.356 2.034) 2.444 8.697 ( 0.000 2.583 0.486) 2.628 8.967 ( 0.000 -5.068 -4.258) 6.619 9.501 ( 0.000 6.230 1.396) 6.385 9.760 ( 0.000 -0.875 -2.150) 2.321 9.843 ( 0.000 4.380 0.605) 4.421 9.989 ( 0.000 1.336 -3.687) 3.921 11.933 ( 0.000 2.217 0.254) 2.231 12.118 ( 0.000 -2.416 -1.715) 2.963 12.384 ( 0.000 0.327 0.465) 0.568 12.408 ( 0.000 -0.180 -0.059) 0.190 14.048 ( 0.000 4.041 1.158) 4.203 14.377 ( 0.000 -3.011 -5.876) 6.602 14.580 ( 0.000 -3.391 4.752) 5.837 14.794 ( 0.000 -7.649 0.057) 7.649 19.496 ( 0.000 20.871 1.830) 20.951 20.343 ( 0.000 3.497 -14.131) 14.558 20.836 ( 0.000 22.339 -0.683) 22.350 21.039 ( 0.000 35.400 -26.304) 44.103 21.965 ( 0.000 -1.949 2.877) 3.475 22.473 ( 0.000 -5.446 -9.011) 10.529 22.576 ( 0.000 -4.875 14.989) 15.762 23.485 ( 0.000 -20.852 -5.975) 21.691 24.912 ( 0.000 0.456 3.657) 3.685 25.128 ( 0.000 -4.988 -0.463) 5.009 25.411 ( 0.000 -1.641 8.995) 9.144 25.495 ( 0.000 -7.838 20.325) 21.784 ======================= Grid point 64 (26/64) ======================= q-point: ( 0.14 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 7.881 14.486 3.976) 16.963 1.109 ( 12.201 2.382 12.775) 17.825 1.427 ( 4.218 0.699 -1.240) 4.452 1.432 ( 3.447 -0.394 4.078) 5.354 1.640 ( -4.975 -0.450 9.151) 10.425 1.727 ( -1.477 7.172 4.527) 8.609 1.806 ( -1.674 -0.848 2.025) 2.761 1.897 ( -0.311 7.137 3.640) 8.018 1.966 ( 2.354 9.450 4.217) 10.613 2.043 ( 2.715 6.179 8.755) 11.054 2.140 ( 1.573 -0.628 -1.933) 2.570 2.343 ( 4.534 16.661 4.053) 17.736 2.511 ( -0.020 20.432 2.171) 20.547 2.850 ( 1.993 3.083 -5.693) 6.775 2.908 ( 2.028 -0.795 -10.571) 10.793 2.947 ( 1.898 5.128 -5.143) 7.507 3.029 ( 3.318 8.754 -5.895) 11.064 3.091 ( 2.020 6.625 0.728) 6.964 3.200 ( -2.849 11.481 3.621) 12.371 3.258 ( 3.374 -0.284 0.801) 3.479 3.413 ( 1.806 4.987 3.201) 6.195 3.580 ( 1.993 10.052 0.576) 10.264 3.596 ( 0.288 9.995 1.695) 10.141 3.923 ( -4.035 -0.802 -4.025) 5.755 3.962 ( 0.467 -2.588 2.941) 3.945 4.003 ( -3.509 -4.024 -4.991) 7.309 4.196 ( -0.545 -5.772 -7.615) 9.571 4.448 ( 2.562 -1.143 0.733) 2.899 4.522 ( -4.953 1.150 0.553) 5.114 4.964 ( -0.305 -1.627 -4.533) 4.826 5.082 ( -0.642 -19.640 1.090) 19.681 5.140 ( -0.797 -20.140 0.711) 20.168 5.689 ( -0.457 12.562 -3.258) 12.986 5.876 ( -2.673 10.243 -3.712) 11.218 6.045 ( -3.153 -0.775 2.197) 3.920 6.199 ( 0.572 -0.678 0.399) 0.973 6.365 ( -0.933 -0.604 -3.110) 3.303 6.457 ( 1.634 1.039 -3.483) 3.985 6.467 ( -1.546 -1.801 -1.610) 2.868 6.713 ( 0.753 -5.324 10.556) 11.847 6.759 ( 1.868 -1.155 8.439) 8.720 6.780 ( 10.249 -6.778 -0.329) 12.292 6.922 ( -2.165 -2.720 3.633) 5.028 7.113 ( 2.240 -5.741 -0.288) 6.169 8.346 ( 1.995 2.723 3.188) 4.644 8.469 ( 2.629 -1.269 1.516) 3.290 8.681 ( -1.599 2.621 0.604) 3.130 8.929 ( -3.507 -3.911 -3.774) 6.468 9.506 ( 0.571 6.365 1.369) 6.535 9.747 ( -2.053 2.016 -2.699) 3.945 9.812 ( -1.642 2.694 1.385) 3.445 9.970 ( -1.726 2.608 -2.503) 4.006 11.971 ( 3.700 2.188 0.438) 4.321 12.208 ( 7.169 -5.310 -3.475) 9.574 12.376 ( -0.667 0.057 0.713) 0.978 12.409 ( 0.147 -0.514 -0.165) 0.560 14.066 ( 1.840 4.176 1.242) 4.729 14.406 ( 1.509 -1.508 -5.228) 5.646 14.585 ( 1.491 -7.157 3.357) 8.044 14.805 ( 0.986 -8.547 -0.398) 8.613 19.518 ( 2.248 21.512 1.631) 21.690 20.337 ( -1.631 8.546 -17.223) 19.296 20.734 ( -8.920 20.594 -0.967) 22.464 21.011 ( -2.935 30.687 -18.945) 36.183 21.918 ( -4.593 -1.031 5.236) 7.041 22.132 ( -18.155 9.947 12.366) 24.113 22.802 ( 10.323 -11.768 -2.423) 15.840 23.457 ( -2.875 -20.328 -5.710) 21.310 24.930 ( 1.830 0.116 3.550) 3.995 25.134 ( 0.729 -4.868 -0.289) 4.930 25.378 ( -3.323 -1.706 8.884) 9.637 25.433 ( -5.007 -4.697 16.108) 17.510 ======================= Grid point 65 (27/64) ======================= q-point: ( 0.29 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( 14.258 11.399 0.729) 18.269 1.321 ( 7.968 0.381 4.027) 8.936 1.499 ( 2.009 0.535 -0.380) 2.113 1.534 ( 4.674 4.113 11.357) 12.951 1.567 ( -1.083 -1.461 2.917) 3.437 1.694 ( -0.843 2.139 0.923) 2.477 1.764 ( -1.691 1.620 4.236) 4.841 1.865 ( -3.378 11.252 4.610) 12.620 2.033 ( 4.545 8.035 5.871) 10.940 2.119 ( 1.961 -0.684 5.928) 6.281 2.183 ( 4.765 11.240 -1.535) 12.304 2.431 ( 2.056 18.180 0.929) 18.319 2.534 ( 4.341 15.856 4.536) 17.054 2.843 ( -1.634 5.087 -2.984) 6.120 2.948 ( -1.074 10.245 -4.612) 11.286 3.003 ( 5.202 -1.116 -7.732) 9.386 3.083 ( -3.382 8.970 -0.732) 9.615 3.153 ( 4.090 6.769 1.162) 7.994 3.173 ( 5.639 10.471 -3.521) 12.403 3.315 ( 2.083 -1.460 -3.645) 4.445 3.484 ( 2.071 -1.247 -2.829) 3.721 3.545 ( -2.937 11.203 0.921) 11.618 3.637 ( 2.142 1.683 -1.527) 3.124 3.852 ( -2.683 0.287 -4.307) 5.082 3.957 ( -0.471 -6.819 -0.102) 6.836 3.983 ( 1.714 1.168 4.924) 5.343 4.150 ( -3.345 -6.337 -3.044) 7.786 4.367 ( -6.750 6.362 0.917) 9.321 4.565 ( 5.688 -2.167 3.087) 6.825 4.930 ( -3.823 0.270 -1.157) 4.004 5.067 ( -0.233 -21.172 -0.573) 21.181 5.123 ( -1.052 -20.683 0.140) 20.711 5.680 ( -0.035 12.336 -1.206) 12.395 5.834 ( -2.240 11.814 -0.407) 12.032 6.001 ( -1.069 -0.406 0.414) 1.216 6.163 ( -3.500 0.319 1.107) 3.685 6.369 ( 0.854 -1.340 -1.817) 2.414 6.456 ( 1.084 -1.383 -2.439) 3.006 6.482 ( 0.357 0.024 -4.946) 4.959 6.688 ( -2.276 -3.964 9.325) 10.385 6.797 ( 2.155 -0.469 6.731) 7.083 6.873 ( -1.484 -0.288 2.074) 2.567 7.006 ( 9.008 -10.348 -4.135) 14.329 7.156 ( 1.778 -7.301 -1.666) 7.697 8.402 ( 3.539 2.964 2.607) 5.302 8.540 ( 4.208 -0.973 0.249) 4.326 8.636 ( -2.764 2.654 1.036) 3.970 8.843 ( -4.872 -2.120 -2.736) 5.976 9.524 ( 1.217 6.724 1.273) 6.951 9.678 ( -4.011 6.666 -0.833) 7.824 9.811 ( 0.973 -0.045 0.255) 1.007 9.929 ( -2.310 2.772 -1.409) 3.873 12.067 ( 5.564 2.072 0.655) 5.974 12.307 ( 0.673 -1.879 -2.775) 3.418 12.377 ( 1.894 -4.514 -0.685) 4.943 12.414 ( 0.444 -1.722 -0.540) 1.859 14.120 ( 3.602 4.483 1.370) 5.912 14.387 ( -3.199 3.035 -1.087) 4.542 14.663 ( 5.490 -14.474 -1.691) 15.572 14.822 ( 0.444 -10.731 -1.469) 10.841 19.586 ( 4.782 23.427 0.877) 23.926 20.197 ( -13.102 26.574 -16.591) 33.958 20.617 ( -0.359 6.988 2.908) 7.577 20.924 ( -5.609 21.501 -9.915) 24.333 21.802 ( -5.630 8.689 13.448) 16.972 21.887 ( -7.306 14.086 7.705) 17.640 22.975 ( 7.704 -13.843 -4.901) 16.583 23.374 ( -5.395 -18.852 -5.386) 20.335 24.982 ( 3.431 -0.292 3.726) 5.073 25.159 ( 1.739 -4.466 0.255) 4.799 25.285 ( -5.522 -1.305 8.299) 10.054 25.340 ( -4.290 -2.504 8.373) 9.735 ======================= Grid point 66 (28/64) ======================= q-point: ( 0.43 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( 11.713 8.097 -0.305) 14.242 1.383 ( -3.226 4.911 0.599) 5.907 1.517 ( 1.817 2.093 2.230) 3.558 1.547 ( -1.405 1.902 2.535) 3.467 1.623 ( 4.885 1.204 4.926) 7.041 1.698 ( -0.351 0.462 2.180) 2.256 1.743 ( -0.829 4.505 2.491) 5.214 1.783 ( -4.027 4.957 5.020) 8.123 2.109 ( 2.481 7.015 7.006) 10.220 2.129 ( 0.077 3.117 3.202) 4.470 2.311 ( 6.632 14.525 0.488) 15.975 2.411 ( -3.149 18.311 0.583) 18.589 2.677 ( 8.315 12.160 3.889) 15.236 2.804 ( -3.311 9.414 -0.532) 9.994 2.916 ( -1.328 11.192 -1.560) 11.378 2.945 ( -5.013 6.172 1.452) 8.083 3.148 ( 5.582 1.597 -4.861) 7.572 3.204 ( 0.302 7.074 -1.528) 7.243 3.321 ( 7.487 8.481 -7.101) 13.357 3.349 ( 2.310 -2.143 -7.133) 7.798 3.430 ( -5.493 -1.018 -6.642) 8.679 3.462 ( -5.410 8.698 -3.116) 10.707 3.723 ( 5.286 -2.681 -3.260) 6.765 3.805 ( -2.707 -2.018 -3.508) 4.869 3.961 ( 0.667 -7.781 3.240) 8.455 3.994 ( -1.963 -6.699 3.457) 7.790 4.144 ( 4.233 6.035 5.075) 8.949 4.250 ( -5.443 7.689 5.895) 11.113 4.684 ( 6.389 -1.785 0.866) 6.690 4.817 ( -6.831 -1.177 -0.242) 6.936 5.076 ( 0.939 -20.911 -0.849) 20.949 5.099 ( -1.268 -20.825 -0.426) 20.868 5.704 ( 2.594 12.480 0.792) 12.771 5.772 ( -3.775 12.486 1.654) 13.148 6.012 ( 2.250 -0.088 0.664) 2.347 6.081 ( -4.292 0.292 1.665) 4.613 6.398 ( 2.129 -0.612 -3.730) 4.339 6.445 ( -2.183 0.087 -3.615) 4.224 6.533 ( 4.453 -2.867 -0.618) 5.332 6.624 ( -4.209 -3.823 4.886) 7.498 6.834 ( 1.407 0.636 4.277) 4.547 6.853 ( -0.672 1.228 2.654) 3.001 7.133 ( 3.988 -9.850 -4.724) 11.630 7.173 ( -0.306 -8.665 -3.392) 9.310 8.480 ( 4.158 3.147 1.832) 5.527 8.559 ( -3.528 3.011 0.860) 4.717 8.644 ( 4.762 -1.037 -0.270) 4.881 8.744 ( -5.128 -1.298 -1.635) 5.536 9.556 ( 2.064 7.150 1.029) 7.513 9.606 ( -3.105 7.371 0.431) 8.010 9.840 ( 1.876 0.447 -0.466) 1.984 9.882 ( -2.333 1.660 -0.895) 3.000 12.177 ( 5.256 1.737 0.602) 5.568 12.266 ( -3.614 1.141 0.014) 3.790 12.415 ( 1.098 -4.737 -2.127) 5.307 12.423 ( 0.179 -3.927 -1.498) 4.206 14.204 ( 4.813 4.725 1.273) 6.864 14.303 ( -4.909 4.471 0.701) 6.677 14.762 ( 3.997 -15.435 -3.167) 16.255 14.814 ( -1.392 -13.385 -2.607) 13.708 19.713 ( 8.244 26.463 -1.098) 27.739 19.921 ( -12.858 29.540 -6.128) 32.795 20.680 ( 5.361 6.319 -1.342) 8.395 20.802 ( -6.506 12.559 -4.880) 14.962 21.745 ( -0.143 14.856 10.995) 18.483 21.783 ( -3.680 14.013 7.525) 16.326 23.119 ( 6.996 -15.372 -5.330) 17.710 23.253 ( -6.577 -17.059 -5.342) 19.048 25.066 ( 4.964 -0.536 4.394) 6.651 25.173 ( -5.710 -0.838 5.796) 8.179 25.202 ( 2.637 -3.737 1.621) 4.852 25.263 ( -3.489 -2.852 4.229) 6.180 ======================= Grid point 70 (29/64) ======================= q-point: ( 0.00 0.43 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( 0.000 9.556 -4.001) 10.360 1.017 ( 0.000 -1.081 -0.447) 1.170 1.431 ( 0.000 5.435 6.529) 8.495 1.452 ( 0.000 6.578 1.821) 6.826 1.652 ( 0.000 -6.258 17.730) 18.802 1.665 ( 0.000 -10.540 15.577) 18.808 1.833 ( 0.000 2.998 2.312) 3.786 1.884 ( 0.000 -2.068 0.089) 2.070 2.042 ( 0.000 3.388 6.721) 7.527 2.099 ( 0.000 -1.642 -0.223) 1.657 2.200 ( 0.000 12.870 2.145) 13.047 2.449 ( 0.000 -11.344 1.905) 11.503 2.664 ( 0.000 12.841 -0.477) 12.850 2.841 ( 0.000 -4.688 -6.046) 7.650 2.869 ( 0.000 0.439 -9.913) 9.923 2.908 ( 0.000 -4.452 -5.453) 7.040 3.176 ( 0.000 2.792 4.006) 4.883 3.210 ( 0.000 -0.888 4.415) 4.503 3.458 ( 0.000 26.100 -4.576) 26.498 3.502 ( 0.000 13.164 0.529) 13.174 3.655 ( 0.000 4.750 -3.599) 5.959 3.718 ( 0.000 8.531 -5.246) 10.015 3.837 ( 0.000 1.316 -5.003) 5.173 3.857 ( 0.000 -7.265 5.722) 9.248 3.903 ( 0.000 3.916 3.636) 5.344 4.062 ( 0.000 -6.874 -3.330) 7.638 4.131 ( 0.000 14.855 4.833) 15.621 4.399 ( 0.000 2.845 0.023) 2.845 4.607 ( 0.000 -21.094 3.038) 21.312 4.661 ( 0.000 -19.375 -1.692) 19.449 4.741 ( 0.000 6.614 -5.146) 8.380 4.925 ( 0.000 -8.257 -3.684) 9.042 5.898 ( 0.000 7.462 -4.430) 8.678 6.009 ( 0.000 -4.167 -2.825) 5.034 6.086 ( 0.000 5.459 -2.600) 6.047 6.156 ( 0.000 -1.242 -2.580) 2.863 6.425 ( 0.000 1.638 -2.233) 2.769 6.436 ( 0.000 1.469 -5.256) 5.458 6.489 ( 0.000 -1.731 -1.545) 2.320 6.494 ( 0.000 -3.190 -0.523) 3.232 6.708 ( 0.000 -0.787 9.047) 9.081 6.712 ( 0.000 -1.020 9.078) 9.135 6.926 ( 0.000 1.516 3.217) 3.556 6.992 ( 0.000 -4.445 1.602) 4.725 8.369 ( 0.000 1.806 3.439) 3.884 8.406 ( 0.000 -1.967 2.831) 3.448 8.761 ( 0.000 3.907 -0.991) 4.030 8.856 ( 0.000 -5.415 -2.457) 5.946 9.624 ( 0.000 5.639 0.840) 5.701 9.717 ( 0.000 -3.464 -0.482) 3.497 9.927 ( 0.000 3.651 0.309) 3.664 9.982 ( 0.000 -1.716 -0.694) 1.851 11.990 ( 0.000 3.270 -0.921) 3.398 12.058 ( 0.000 -3.354 -1.584) 3.709 12.392 ( 0.000 0.483 0.272) 0.554 12.402 ( 0.000 -0.397 0.096) 0.408 14.144 ( 0.000 5.535 -0.182) 5.538 14.269 ( 0.000 -6.559 -2.393) 6.982 14.579 ( 0.000 2.525 1.670) 3.027 14.661 ( 0.000 -5.415 0.188) 5.418 19.919 ( 0.000 19.806 1.636) 19.873 20.247 ( 0.000 -11.664 -2.187) 11.867 21.275 ( 0.000 19.316 -2.517) 19.479 21.504 ( 0.000 2.416 -15.479) 15.666 22.051 ( 0.000 14.944 -7.568) 16.751 22.330 ( 0.000 -9.428 -13.285) 16.291 22.605 ( 0.000 9.651 10.180) 14.028 22.997 ( 0.000 -25.704 1.181) 25.731 24.943 ( 0.000 2.798 1.768) 3.310 25.023 ( 0.000 -4.945 0.327) 4.955 25.389 ( 0.000 -0.300 10.517) 10.521 25.405 ( 0.000 -2.130 13.773) 13.937 ======================= Grid point 71 (30/64) ======================= q-point: ( 0.14 0.43 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( 8.523 11.356 -1.848) 14.319 1.122 ( 9.583 -1.448 0.062) 9.692 1.397 ( 0.280 1.431 2.799) 3.156 1.502 ( -0.953 -4.677 -1.006) 4.878 1.596 ( 2.134 5.118 18.998) 19.790 1.738 ( 0.421 -5.327 9.072) 10.529 1.822 ( -0.437 3.664 5.198) 6.375 1.915 ( 3.722 -5.596 2.578) 7.198 2.060 ( 1.337 4.722 6.758) 8.352 2.132 ( 2.871 -1.597 0.421) 3.312 2.207 ( 0.839 12.214 2.181) 12.435 2.450 ( -0.103 -10.864 2.338) 11.114 2.692 ( 2.793 11.280 -0.767) 11.646 2.852 ( 1.963 -4.898 -7.192) 8.920 2.906 ( 3.535 1.265 -9.560) 10.271 2.960 ( 4.664 -4.525 -4.859) 8.114 3.210 ( 2.846 3.938 2.692) 5.555 3.247 ( 2.983 -0.799 2.461) 3.949 3.442 ( -2.137 19.348 -2.758) 19.661 3.499 ( -0.227 13.292 -1.280) 13.356 3.624 ( -0.951 13.170 -1.348) 13.273 3.722 ( -1.185 3.680 -3.602) 5.284 3.790 ( -3.151 -1.843 -0.910) 3.762 3.867 ( -0.673 -2.885 3.237) 4.388 3.895 ( -0.672 3.165 2.968) 4.391 4.062 ( 0.023 -4.912 -3.311) 5.924 4.088 ( -2.388 13.805 2.306) 14.199 4.446 ( 3.643 0.380 1.302) 3.887 4.538 ( -4.830 -15.099 -2.932) 16.121 4.678 ( -0.264 -15.512 -0.374) 15.519 4.751 ( 1.024 -0.943 -0.248) 1.414 4.908 ( -1.717 -7.894 -2.563) 8.475 5.890 ( -0.810 7.137 -3.680) 8.071 5.988 ( -1.472 -2.740 -2.646) 4.084 6.076 ( -0.809 6.768 -1.362) 6.951 6.172 ( 0.596 -2.610 -1.280) 2.967 6.371 ( -2.109 1.460 -3.784) 4.571 6.420 ( -2.145 -2.876 -3.476) 4.995 6.500 ( 2.301 3.326 -2.139) 4.575 6.587 ( 3.596 -5.315 0.857) 6.474 6.730 ( 2.828 -0.706 6.783) 7.383 6.736 ( 3.010 -1.092 6.602) 7.338 6.921 ( -0.319 2.428 2.705) 3.648 7.002 ( 0.876 -5.146 0.985) 5.312 8.392 ( 2.295 1.996 3.125) 4.361 8.433 ( 2.602 -2.077 2.448) 4.133 8.744 ( -1.677 3.770 -0.810) 4.205 8.833 ( -2.191 -4.964 -2.188) 5.851 9.632 ( 0.838 5.746 0.805) 5.862 9.725 ( 0.845 -3.272 -0.611) 3.434 9.897 ( -2.659 4.508 0.533) 5.261 9.969 ( -1.447 -2.204 -0.670) 2.720 12.030 ( 3.809 3.537 -0.808) 5.260 12.111 ( 4.743 -4.428 -1.898) 6.761 12.384 ( -0.855 0.571 0.323) 1.078 12.397 ( -0.482 -0.648 0.040) 0.809 14.166 ( 2.179 5.788 -0.019) 6.184 14.299 ( 2.975 -7.192 -2.353) 8.131 14.561 ( -1.762 2.971 1.625) 3.818 14.656 ( -0.568 -6.169 -0.075) 6.195 19.952 ( 3.309 20.176 1.509) 20.501 20.281 ( 3.431 -11.275 -2.443) 12.036 21.142 ( -12.521 17.871 -3.602) 22.116 21.368 ( -12.245 -0.581 -11.816) 17.027 22.080 ( 2.511 18.727 -6.163) 19.874 22.349 ( 0.636 3.832 -7.134) 8.122 22.600 ( 0.362 -0.491 5.217) 5.252 22.974 ( -2.282 -26.043 0.769) 26.155 24.956 ( 1.383 2.585 1.862) 3.473 25.033 ( 1.025 -4.777 0.488) 4.910 25.357 ( -3.160 -0.219 9.992) 10.482 25.372 ( -3.086 -1.725 11.560) 12.088 ======================= Grid point 72 (31/64) ======================= q-point: ( 0.29 0.43 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 11.157 12.186 1.585) 16.598 1.347 ( 12.209 0.613 0.933) 12.260 1.448 ( 3.661 -3.273 2.441) 5.484 1.490 ( 2.382 -5.256 -1.297) 5.915 1.635 ( -0.474 4.127 5.719) 7.069 1.686 ( -4.292 -1.443 0.046) 4.528 1.835 ( 1.108 5.362 11.687) 12.906 1.961 ( -2.389 -5.285 11.207) 12.619 2.106 ( 4.683 6.190 0.150) 7.763 2.191 ( 3.117 1.332 0.208) 3.397 2.247 ( 3.155 5.454 2.999) 6.978 2.441 ( -0.751 -9.919 2.099) 10.166 2.779 ( 6.073 9.820 -1.286) 11.618 2.920 ( 4.337 -3.681 -10.617) 12.045 2.999 ( 5.370 2.343 -6.137) 8.485 3.072 ( 6.425 -5.136 -2.199) 8.514 3.244 ( -0.652 4.859 -2.877) 5.685 3.268 ( -2.425 1.836 -3.944) 4.980 3.392 ( -1.544 15.874 4.458) 16.560 3.495 ( -0.361 4.198 -2.483) 4.890 3.619 ( -2.055 9.118 2.740) 9.740 3.683 ( -0.174 5.301 -1.186) 5.435 3.736 ( -2.679 8.460 0.835) 8.913 3.822 ( -2.211 -3.556 3.880) 5.709 3.880 ( -0.654 2.392 0.885) 2.633 4.034 ( -1.886 11.995 -4.319) 12.888 4.122 ( 4.793 -2.120 1.879) 5.568 4.441 ( -4.406 -10.712 -5.137) 12.671 4.519 ( 3.569 -1.963 1.345) 4.289 4.666 ( -0.406 -12.537 -0.546) 12.556 4.752 ( -1.346 -7.039 2.985) 7.763 4.856 ( -3.635 -6.884 0.130) 7.786 5.876 ( -0.050 6.864 -2.238) 7.220 5.968 ( -0.263 -2.633 -1.641) 3.113 6.050 ( -2.243 8.151 1.155) 8.533 6.150 ( -2.969 -2.111 1.369) 3.892 6.361 ( 1.133 0.909 -4.272) 4.512 6.407 ( 1.346 -3.103 -4.472) 5.607 6.516 ( -0.807 3.298 -1.137) 3.581 6.598 ( -1.654 -4.541 3.715) 6.096 6.796 ( 3.884 1.035 4.194) 5.809 6.852 ( 6.537 -4.261 -0.661) 7.831 6.918 ( 0.097 3.133 1.741) 3.585 7.019 ( 0.573 -6.228 -0.311) 6.262 8.455 ( 3.928 2.423 2.322) 5.167 8.503 ( 4.339 -2.316 1.505) 5.144 8.697 ( -3.048 3.451 -0.298) 4.614 8.774 ( -3.678 -4.053 -1.503) 5.676 9.657 ( 1.698 6.087 0.738) 6.362 9.750 ( 1.536 -2.207 -0.956) 2.854 9.835 ( -3.224 4.842 1.043) 5.910 9.925 ( -2.817 -2.885 -0.577) 4.073 12.125 ( 5.349 3.709 -0.566) 6.534 12.216 ( 5.183 -5.216 -2.145) 7.659 12.358 ( -1.832 0.819 0.391) 2.045 12.383 ( -0.987 -1.489 -0.200) 1.798 14.229 ( 4.069 6.385 0.284) 7.576 14.377 ( 4.536 -7.431 -2.415) 9.035 14.512 ( -3.004 2.937 1.642) 4.510 14.633 ( -1.867 -7.902 -0.619) 8.143 20.050 ( 6.739 21.195 1.015) 22.264 20.379 ( 6.268 -8.955 -3.552) 11.494 20.835 ( -16.843 16.430 -2.197) 23.632 21.088 ( -14.826 -5.493 -6.458) 17.079 22.136 ( 2.935 23.997 -2.891) 24.348 22.324 ( -2.871 23.462 1.732) 23.701 22.642 ( 3.684 -17.491 -2.655) 18.071 22.910 ( -4.054 -26.230 -0.429) 26.545 24.999 ( 3.000 2.118 2.294) 4.330 25.066 ( 2.378 -4.294 1.036) 5.017 25.274 ( -4.921 0.276 7.851) 9.270 25.296 ( -4.402 -1.757 7.693) 9.035 ======================= Grid point 73 (32/64) ======================= q-point: ( 0.43 0.43 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( 8.022 8.165 1.849) 11.595 1.492 ( 1.508 2.662 -0.834) 3.171 1.554 ( -1.660 0.811 1.470) 2.360 1.582 ( -2.917 0.213 0.312) 2.941 1.597 ( 11.344 1.086 4.005) 12.079 1.661 ( 5.334 -2.918 0.277) 6.087 1.805 ( -4.724 1.730 7.135) 8.730 1.833 ( -8.902 -0.689 6.432) 11.004 2.205 ( 4.240 5.122 1.757) 6.877 2.246 ( 0.781 6.664 3.219) 7.442 2.323 ( 4.870 -4.516 0.669) 6.675 2.409 ( -2.983 -7.710 1.587) 8.418 2.921 ( 7.641 8.162 -3.044) 11.587 3.014 ( 5.196 0.384 -10.722) 11.921 3.048 ( -2.889 4.778 -4.331) 7.066 3.135 ( -4.652 -0.932 -8.410) 9.656 3.215 ( 2.979 5.069 -1.852) 6.164 3.273 ( 6.232 -0.530 2.427) 6.709 3.341 ( -4.518 5.687 2.980) 7.851 3.437 ( -5.984 -0.428 0.097) 6.000 3.589 ( 1.055 8.883 1.595) 9.087 3.653 ( -4.215 11.941 1.122) 12.713 3.730 ( 3.434 -0.122 3.825) 5.142 3.796 ( -2.328 -4.112 3.829) 6.082 3.906 ( 3.724 11.808 -3.678) 12.916 3.984 ( -3.402 14.606 -4.699) 15.716 4.245 ( 6.804 -4.446 1.827) 8.331 4.359 ( -4.472 -7.190 -1.384) 8.580 4.594 ( 4.066 -4.774 0.542) 6.294 4.659 ( -1.343 -8.000 0.757) 8.147 4.716 ( -0.580 -11.210 1.248) 11.294 4.768 ( -4.668 -7.737 1.273) 9.126 5.904 ( 2.942 6.895 -0.030) 7.497 5.981 ( -4.113 7.083 1.768) 8.380 5.991 ( 2.573 -1.968 0.096) 3.241 6.069 ( -4.627 -1.905 1.643) 5.266 6.408 ( 3.334 1.893 -3.716) 5.339 6.463 ( 2.828 -2.008 -1.573) 3.808 6.477 ( -1.892 1.335 -2.273) 3.245 6.544 ( -3.598 -3.859 1.564) 5.503 6.866 ( 2.838 3.082 1.782) 4.553 6.902 ( -0.804 3.871 0.847) 4.043 6.968 ( 3.824 -6.625 -1.653) 7.826 7.016 ( -1.067 -6.909 -1.483) 7.147 8.540 ( 4.449 2.879 1.317) 5.461 8.595 ( 4.396 -2.067 0.264) 4.865 8.627 ( -3.531 2.523 0.588) 4.379 8.692 ( -4.539 -3.298 -0.579) 5.640 9.699 ( 2.523 6.601 0.615) 7.094 9.752 ( -2.437 6.366 -0.126) 6.818 9.810 ( 1.859 -3.183 0.328) 3.700 9.864 ( -3.147 -3.405 -0.399) 4.654 12.226 ( 4.626 3.189 -0.269) 5.625 12.291 ( 0.376 -0.263 -1.300) 1.379 12.319 ( -0.195 -2.361 -0.133) 2.372 12.356 ( -1.774 -3.029 -0.720) 3.584 14.320 ( 4.964 6.877 0.387) 8.491 14.411 ( -3.397 5.941 -0.489) 6.861 14.499 ( 3.737 -10.022 -0.287) 10.700 14.579 ( -3.573 -9.766 -0.998) 10.447 20.220 ( 10.437 22.522 -0.365) 24.826 20.440 ( -8.032 18.613 -5.372) 20.971 20.614 ( 3.100 -8.705 1.535) 9.367 20.810 ( -12.885 -10.134 -3.089) 16.681 22.194 ( 3.050 27.404 0.295) 27.575 22.258 ( -3.416 28.352 2.530) 28.669 22.728 ( 4.658 -23.314 -3.565) 24.041 22.821 ( -4.735 -25.432 -2.115) 25.956 25.074 ( 4.495 1.511 3.319) 5.788 25.126 ( 3.626 -3.457 2.288) 5.508 25.172 ( -5.229 0.839 5.178) 7.407 25.207 ( -4.420 -2.456 4.543) 6.797 ======================= Grid point 98 (33/64) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( 0.000 0.000 11.293) 11.293 0.767 ( 0.000 0.000 20.134) 20.134 0.829 ( 0.000 0.000 -3.991) 3.991 1.300 ( 0.000 0.000 1.245) 1.245 1.449 ( 0.000 0.000 12.392) 12.392 1.464 ( 0.000 0.000 1.650) 1.650 1.595 ( 0.000 0.000 -4.551) 4.551 1.754 ( 0.000 0.000 -3.581) 3.581 1.881 ( 0.000 0.000 5.572) 5.572 1.935 ( 0.000 0.000 0.521) 0.521 2.082 ( 0.000 0.000 12.660) 12.660 2.308 ( 0.000 0.000 15.251) 15.251 2.510 ( 0.000 0.000 1.839) 1.839 2.514 ( 0.000 0.000 9.762) 9.762 2.660 ( 0.000 0.000 -9.994) 9.994 2.737 ( 0.000 0.000 2.887) 2.887 2.772 ( 0.000 0.000 2.732) 2.732 2.931 ( 0.000 0.000 6.259) 6.259 3.129 ( 0.000 0.000 -17.900) 17.900 3.143 ( 0.000 0.000 -1.976) 1.976 3.352 ( 0.000 0.000 -0.261) 0.261 3.494 ( 0.000 0.000 -11.557) 11.557 3.550 ( 0.000 0.000 12.461) 12.461 3.846 ( 0.000 0.000 6.776) 6.776 3.993 ( 0.000 0.000 -6.738) 6.738 4.048 ( 0.000 0.000 3.726) 3.726 4.273 ( 0.000 0.000 -10.293) 10.293 4.436 ( 0.000 0.000 -9.553) 9.553 4.607 ( 0.000 0.000 1.676) 1.676 4.764 ( 0.000 0.000 -7.597) 7.597 5.232 ( 0.000 0.000 5.658) 5.658 5.557 ( 0.000 0.000 -8.450) 8.450 5.614 ( 0.000 0.000 2.711) 2.711 5.694 ( 0.000 0.000 -1.531) 1.531 6.022 ( 0.000 0.000 1.354) 1.354 6.110 ( 0.000 0.000 -3.002) 3.002 6.349 ( 0.000 0.000 -0.141) 0.141 6.396 ( 0.000 0.000 -1.524) 1.524 6.678 ( 0.000 0.000 0.586) 0.586 6.696 ( 0.000 0.000 0.344) 0.344 6.938 ( 0.000 0.000 9.471) 9.471 7.152 ( 0.000 0.000 -2.098) 2.098 7.308 ( 0.000 0.000 12.031) 12.031 7.898 ( 0.000 0.000 -16.283) 16.283 8.255 ( 0.000 0.000 2.370) 2.370 8.364 ( 0.000 0.000 -3.085) 3.085 8.689 ( 0.000 0.000 2.819) 2.819 8.745 ( 0.000 0.000 0.111) 0.111 9.368 ( 0.000 0.000 1.872) 1.872 9.475 ( 0.000 0.000 -3.395) 3.395 9.749 ( 0.000 0.000 1.108) 1.108 9.787 ( 0.000 0.000 -0.651) 0.651 11.982 ( 0.000 0.000 4.388) 4.388 12.126 ( 0.000 0.000 -2.787) 2.787 12.390 ( 0.000 0.000 0.234) 0.234 12.404 ( 0.000 0.000 -0.387) 0.387 14.040 ( 0.000 0.000 5.096) 5.096 14.275 ( 0.000 0.000 -6.671) 6.671 14.838 ( 0.000 0.000 5.276) 5.276 15.039 ( 0.000 0.000 -4.876) 4.876 18.992 ( 0.000 0.000 0.011) 0.011 18.992 ( 0.000 0.000 0.002) 0.002 20.224 ( 0.000 0.000 0.966) 0.966 20.268 ( 0.000 0.000 -1.187) 1.187 22.135 ( 0.000 0.000 6.547) 6.547 22.442 ( 0.000 0.000 -8.827) 8.827 23.123 ( 0.000 0.000 12.761) 12.761 23.675 ( 0.000 0.000 -14.701) 14.701 25.043 ( 0.000 0.000 6.530) 6.530 25.211 ( 0.000 0.000 -2.358) 2.358 25.672 ( 0.000 0.000 13.245) 13.245 26.160 ( 0.000 0.000 -10.781) 10.781 ======================= Grid point 99 (34/64) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( 1.974 0.000 10.153) 10.343 0.801 ( 5.156 0.000 19.147) 19.829 0.822 ( -0.717 0.000 -3.604) 3.675 1.332 ( 2.249 0.000 -6.693) 7.061 1.476 ( 1.161 0.000 1.666) 2.031 1.599 ( 0.434 0.000 -4.077) 4.100 1.609 ( 14.511 0.000 17.359) 22.625 1.789 ( 1.926 0.000 0.469) 1.983 1.827 ( -4.186 0.000 5.092) 6.592 1.919 ( -2.346 0.000 -0.438) 2.387 2.089 ( 0.541 0.000 10.892) 10.906 2.242 ( -5.018 0.000 11.483) 12.531 2.506 ( -0.201 0.000 2.728) 2.735 2.568 ( 5.046 0.000 11.025) 12.125 2.711 ( 4.337 0.000 -10.122) 11.012 2.745 ( 0.394 0.000 2.669) 2.697 2.770 ( 0.328 0.000 2.908) 2.926 2.956 ( 2.082 0.000 2.969) 3.626 3.147 ( -0.180 0.000 -1.036) 1.051 3.199 ( 6.636 0.000 -17.345) 18.572 3.369 ( -0.965 0.000 -6.889) 6.956 3.448 ( -1.223 0.000 -7.901) 7.995 3.514 ( -3.485 0.000 12.361) 12.843 3.838 ( 0.366 0.000 5.163) 5.176 3.982 ( -1.283 0.000 -7.901) 8.005 4.135 ( 6.440 0.000 6.611) 9.229 4.243 ( -1.165 0.000 -10.943) 11.005 4.465 ( 1.546 0.000 -3.159) 3.517 4.608 ( 0.108 0.000 1.453) 1.457 4.746 ( -1.757 0.000 -6.673) 6.900 5.251 ( 1.757 0.000 5.097) 5.391 5.529 ( -2.066 0.000 -7.070) 7.366 5.611 ( -0.210 0.000 2.523) 2.532 5.685 ( -0.841 0.000 -1.387) 1.622 6.010 ( -0.894 0.000 2.472) 2.628 6.138 ( 2.520 0.000 -3.065) 3.968 6.313 ( -2.078 0.000 -0.615) 2.167 6.399 ( -0.532 0.000 -2.842) 2.891 6.601 ( -3.383 0.000 5.242) 6.239 6.814 ( 6.110 0.000 -2.797) 6.720 6.934 ( -0.343 0.000 9.056) 9.062 7.113 ( -3.474 0.000 1.433) 3.758 7.323 ( 1.355 0.000 5.734) 5.892 7.725 ( -14.482 0.000 -10.458) 17.863 8.276 ( 2.117 0.000 2.516) 3.288 8.391 ( 2.583 0.000 -3.200) 4.113 8.661 ( -2.549 0.000 3.053) 3.977 8.738 ( -0.900 0.000 -0.560) 1.060 9.373 ( 0.459 0.000 1.968) 2.021 9.471 ( -0.470 0.000 -2.732) 2.772 9.750 ( 0.149 0.000 0.841) 0.854 9.786 ( -0.117 0.000 -0.716) 0.725 12.003 ( 2.916 0.000 4.938) 5.735 12.227 ( 6.302 0.000 -7.041) 9.449 12.397 ( 0.704 0.000 -0.453) 0.837 12.414 ( 1.280 0.000 -1.026) 1.641 14.051 ( 1.321 0.000 5.425) 5.584 14.307 ( 1.733 0.000 -7.011) 7.222 14.867 ( 3.162 0.000 2.251) 3.881 15.064 ( 2.108 0.000 -6.744) 7.066 18.995 ( 0.234 0.000 0.010) 0.234 18.995 ( 0.238 0.000 0.006) 0.238 20.225 ( 0.053 0.000 0.863) 0.864 20.264 ( -0.384 0.000 -1.076) 1.142 22.091 ( -4.171 0.000 6.898) 8.061 22.282 ( -13.661 0.000 2.435) 13.876 23.144 ( 2.269 0.000 7.816) 8.139 23.640 ( -3.522 0.000 -14.386) 14.811 25.064 ( 1.985 0.000 6.133) 6.446 25.220 ( 0.916 0.000 -2.065) 2.259 25.618 ( -5.150 0.000 11.387) 12.498 25.928 ( -18.417 0.000 -0.140) 18.417 ======================= Grid point 100 (35/64) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( 3.329 0.000 7.184) 7.918 0.800 ( -1.630 0.000 -2.296) 2.816 0.983 ( 12.143 0.000 12.743) 17.602 1.388 ( 3.172 0.000 -7.609) 8.243 1.512 ( 2.530 0.000 1.678) 3.036 1.613 ( 0.999 0.000 -2.606) 2.791 1.743 ( -4.012 0.000 3.797) 5.524 1.758 ( -3.663 0.000 9.165) 9.870 1.845 ( -4.758 0.000 -1.476) 4.982 1.911 ( 11.200 0.000 20.676) 23.514 2.122 ( 1.665 0.000 0.904) 1.894 2.156 ( -1.290 0.000 5.686) 5.830 2.516 ( 1.787 0.000 1.725) 2.484 2.670 ( 3.646 0.000 9.148) 9.848 2.737 ( -0.824 0.000 2.834) 2.952 2.790 ( 2.729 0.000 -10.562) 10.909 2.828 ( 6.415 0.000 6.178) 8.906 3.017 ( 4.605 0.000 -2.182) 5.096 3.125 ( -1.797 0.000 2.526) 3.100 3.290 ( -5.113 0.000 -12.885) 13.863 3.330 ( 1.188 0.000 -3.333) 3.538 3.443 ( -2.737 0.000 -9.784) 10.160 3.453 ( 2.200 0.000 -0.699) 2.309 3.911 ( 7.630 0.000 7.481) 10.686 3.932 ( -4.138 0.000 -10.855) 11.617 4.187 ( 0.606 0.000 -2.649) 2.718 4.313 ( 5.661 0.000 5.176) 7.671 4.469 ( -1.374 0.000 2.418) 2.782 4.612 ( 0.415 0.000 0.944) 1.032 4.703 ( -2.397 0.000 -4.271) 4.897 5.296 ( 2.787 0.000 4.733) 5.493 5.493 ( -1.687 0.000 -4.670) 4.965 5.609 ( 0.061 0.000 1.925) 1.926 5.663 ( -1.320 0.000 -0.916) 1.607 6.002 ( 0.516 0.000 4.952) 4.979 6.168 ( -0.712 0.000 1.344) 1.521 6.334 ( 4.359 0.000 -6.278) 7.643 6.377 ( 0.031 0.000 -4.203) 4.203 6.525 ( -4.902 0.000 7.040) 8.579 6.888 ( 0.556 0.000 -1.325) 1.436 6.925 ( -0.413 0.000 7.043) 7.055 7.031 ( -4.996 0.000 3.939) 6.362 7.350 ( 1.027 0.000 -1.267) 1.630 7.455 ( -10.150 0.000 -7.721) 12.753 8.335 ( 3.760 0.000 2.841) 4.712 8.460 ( 4.253 0.000 -3.389) 5.438 8.596 ( -3.905 0.000 3.312) 5.120 8.704 ( -2.563 0.000 -1.821) 3.144 9.386 ( 0.916 0.000 2.019) 2.217 9.456 ( -0.993 0.000 -1.153) 1.521 9.755 ( 0.387 0.000 0.211) 0.440 9.782 ( -0.284 0.000 -0.808) 0.856 12.088 ( 5.110 0.000 4.482) 6.796 12.288 ( 0.147 0.000 -3.230) 3.234 12.415 ( 1.161 0.000 -1.793) 2.136 12.454 ( 1.875 0.000 -4.975) 5.317 14.092 ( 2.743 0.000 5.196) 5.875 14.301 ( -2.275 0.000 -3.326) 4.030 14.954 ( 5.081 0.000 -3.436) 6.134 15.101 ( 1.188 0.000 -9.344) 9.419 19.000 ( 0.292 0.000 0.018) 0.293 19.000 ( 0.296 0.000 0.005) 0.296 20.227 ( 0.185 0.000 0.571) 0.601 20.254 ( -0.598 0.000 -0.768) 0.973 21.986 ( -6.150 0.000 9.210) 11.075 22.024 ( -10.113 0.000 11.750) 15.503 23.211 ( 4.277 0.000 0.740) 4.341 23.543 ( -5.868 0.000 -12.590) 13.890 25.118 ( 3.537 0.000 5.629) 6.648 25.249 ( 2.103 0.000 -1.233) 2.437 25.488 ( -7.545 0.000 8.080) 11.055 25.601 ( -13.066 0.000 5.417) 14.145 ======================= Grid point 101 (36/64) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 3.518 0.000 3.485) 4.952 0.757 ( -2.721 0.000 0.118) 2.723 1.227 ( 11.365 0.000 6.310) 12.999 1.396 ( -4.462 0.000 -1.212) 4.624 1.572 ( 3.283 0.000 1.906) 3.796 1.624 ( -1.057 0.000 1.198) 1.598 1.692 ( 0.187 0.000 -0.221) 0.290 1.738 ( 4.439 0.000 8.164) 9.293 1.749 ( -4.484 0.000 -1.603) 4.762 1.898 ( -8.925 0.000 8.804) 12.536 2.166 ( 4.520 0.000 4.763) 6.566 2.217 ( 0.720 0.000 9.428) 9.456 2.622 ( 9.078 0.000 -3.513) 9.734 2.707 ( 0.891 0.000 4.790) 4.872 2.721 ( -0.738 0.000 3.377) 3.456 2.782 ( -4.650 0.000 -7.845) 9.120 3.005 ( 10.309 0.000 11.004) 15.078 3.091 ( 1.549 0.000 -1.211) 1.967 3.138 ( 1.663 0.000 -3.813) 4.160 3.201 ( 0.188 0.000 -11.143) 11.144 3.206 ( -9.418 0.000 11.705) 15.023 3.330 ( -7.616 0.000 -10.838) 13.246 3.624 ( 10.426 0.000 -14.926) 18.207 3.811 ( -8.033 0.000 -13.820) 15.985 4.100 ( 9.564 0.000 7.576) 12.201 4.206 ( -0.317 0.000 4.154) 4.166 4.378 ( 1.014 0.000 4.373) 4.489 4.411 ( -3.527 0.000 2.748) 4.471 4.627 ( 1.156 0.000 0.085) 1.159 4.658 ( -1.977 0.000 -1.652) 2.577 5.365 ( 4.146 0.000 3.783) 5.613 5.446 ( -3.467 0.000 0.019) 3.467 5.616 ( 0.713 0.000 0.963) 1.198 5.636 ( -1.254 0.000 -0.088) 1.257 6.046 ( 3.915 0.000 6.497) 7.586 6.127 ( -3.323 0.000 4.475) 5.574 6.339 ( 0.803 0.000 -3.915) 3.996 6.410 ( -5.727 0.000 2.415) 6.216 6.545 ( 12.161 0.000 -6.710) 13.890 6.789 ( -10.920 0.000 -4.629) 11.860 6.925 ( 0.494 0.000 6.358) 6.377 6.946 ( -1.988 0.000 7.159) 7.430 7.356 ( -0.143 0.000 -5.649) 5.651 7.364 ( -0.769 0.000 -6.509) 6.554 8.419 ( 4.589 0.000 3.156) 5.569 8.511 ( -4.574 0.000 3.326) 5.656 8.551 ( 4.668 0.000 -3.340) 5.740 8.638 ( -4.000 0.000 -2.847) 4.909 9.408 ( 1.235 0.000 1.595) 2.018 9.433 ( -1.290 0.000 0.489) 1.379 9.765 ( 0.513 0.000 -0.395) 0.647 9.774 ( -0.447 0.000 -0.739) 0.864 12.187 ( 4.537 0.000 2.993) 5.435 12.259 ( -2.701 0.000 0.613) 2.770 12.442 ( 1.486 0.000 -3.173) 3.504 12.466 ( -0.562 0.000 -4.853) 4.886 14.157 ( 3.709 0.000 3.621) 5.184 14.235 ( -3.989 0.000 0.772) 4.063 15.046 ( 3.856 0.000 -6.792) 7.810 15.100 ( -1.455 0.000 -9.031) 9.148 19.005 ( 0.139 0.000 0.019) 0.140 19.005 ( 0.123 0.000 0.011) 0.124 20.233 ( 0.395 0.000 0.147) 0.421 20.242 ( -0.579 0.000 -0.331) 0.666 21.885 ( -2.266 0.000 12.985) 13.182 21.902 ( -3.531 0.000 10.356) 10.942 23.307 ( 5.408 0.000 -4.787) 7.222 23.422 ( -6.137 0.000 -9.232) 11.086 25.206 ( 5.352 0.000 5.489) 7.666 25.301 ( 1.697 0.000 0.825) 1.887 25.342 ( -5.207 0.000 5.775) 7.776 25.412 ( -6.709 0.000 3.075) 7.380 ======================= Grid point 105 (37/64) ======================= q-point: ( 0.00 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 0.000 1.167 18.149) 18.187 1.195 ( 0.000 14.665 3.401) 15.054 1.255 ( 0.000 17.852 0.364) 17.856 1.303 ( 0.000 23.012 -1.166) 23.042 1.413 ( 0.000 4.503 7.358) 8.626 1.632 ( 0.000 12.114 -3.835) 12.706 1.644 ( 0.000 11.900 6.470) 13.546 1.822 ( 0.000 4.736 -3.841) 6.098 1.947 ( 0.000 5.737 7.677) 9.584 2.000 ( 0.000 8.893 1.310) 8.989 2.077 ( 0.000 1.695 11.674) 11.796 2.293 ( 0.000 -0.660 15.295) 15.310 2.455 ( 0.000 -2.645 7.499) 7.952 2.623 ( 0.000 7.395 1.355) 7.518 2.644 ( 0.000 -1.340 -9.898) 9.989 2.850 ( 0.000 7.001 1.754) 7.217 2.873 ( 0.000 -0.753 4.050) 4.119 2.984 ( 0.000 13.391 2.376) 13.600 3.088 ( 0.000 -4.144 -12.570) 13.235 3.136 ( 0.000 0.200 -4.215) 4.220 3.350 ( 0.000 0.893 -0.866) 1.244 3.493 ( 0.000 1.275 -6.783) 6.902 3.584 ( 0.000 3.046 10.303) 10.743 3.799 ( 0.000 -1.844 -3.190) 3.685 4.026 ( 0.000 -4.405 -1.093) 4.539 4.042 ( 0.000 2.251 -4.083) 4.662 4.115 ( 0.000 -6.039 0.576) 6.066 4.400 ( 0.000 -2.750 -9.610) 9.996 4.705 ( 0.000 -4.368 0.435) 4.389 4.764 ( 0.000 8.226 -4.663) 9.456 5.371 ( 0.000 10.969 1.272) 11.042 5.465 ( 0.000 -12.689 1.989) 12.844 5.516 ( 0.000 -14.837 -0.815) 14.860 5.622 ( 0.000 6.191 -8.126) 10.216 6.078 ( 0.000 3.838 1.358) 4.072 6.168 ( 0.000 3.015 -2.654) 4.017 6.345 ( 0.000 -0.294 -0.669) 0.731 6.385 ( 0.000 -1.036 -1.775) 2.055 6.644 ( 0.000 -3.602 0.743) 3.677 6.660 ( 0.000 -3.555 0.294) 3.567 6.928 ( 0.000 -0.867 8.949) 8.991 7.126 ( 0.000 -2.518 -1.344) 2.854 7.184 ( 0.000 -9.571 7.486) 12.151 7.374 ( 0.000 -29.766 3.549) 29.976 8.325 ( 0.000 5.123 4.267) 6.667 8.467 ( 0.000 2.461 -0.886) 2.616 8.696 ( 0.000 0.632 2.567) 2.644 8.859 ( 0.000 4.241 -8.056) 9.104 9.423 ( 0.000 5.007 2.590) 5.637 9.597 ( 0.000 8.166 -7.317) 10.965 9.781 ( 0.000 3.024 1.097) 3.216 9.827 ( 0.000 4.106 -1.451) 4.354 11.967 ( 0.000 -0.984 4.168) 4.283 12.112 ( 0.000 -1.343 -2.928) 3.221 12.390 ( 0.000 0.028 0.385) 0.386 12.404 ( 0.000 0.063 -0.345) 0.350 14.050 ( 0.000 1.171 4.727) 4.870 14.277 ( 0.000 0.056 -6.659) 6.659 14.777 ( 0.000 -5.378 4.998) 7.342 14.943 ( 0.000 -7.898 -2.964) 8.436 19.158 ( 0.000 15.516 1.959) 15.640 19.387 ( 0.000 31.826 -14.875) 35.131 20.392 ( 0.000 15.675 0.662) 15.689 20.429 ( 0.000 15.080 -1.018) 15.115 22.097 ( 0.000 -3.478 5.915) 6.862 22.400 ( 0.000 -4.091 -9.329) 10.187 23.028 ( 0.000 -8.443 14.303) 16.610 23.583 ( 0.000 -8.959 -14.010) 16.630 25.027 ( 0.000 -1.521 6.053) 6.241 25.184 ( 0.000 -2.688 -2.190) 3.467 25.650 ( 0.000 -1.958 12.436) 12.590 25.997 ( 0.000 -12.734 -1.181) 12.788 ======================= Grid point 106 (38/64) ======================= q-point: ( 0.14 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( 4.215 1.803 17.461) 18.053 1.220 ( 1.054 23.764 -0.313) 23.789 1.283 ( 2.756 9.398 -1.870) 9.971 1.311 ( 1.001 26.417 -0.597) 26.443 1.507 ( 6.407 3.864 5.933) 9.549 1.663 ( 2.654 7.817 -0.751) 8.289 1.692 ( 6.512 11.022 8.109) 15.154 1.803 ( -2.518 4.363 -1.112) 5.159 1.923 ( -1.451 8.581 5.917) 10.524 1.978 ( -2.057 6.451 4.130) 7.931 2.085 ( 0.135 1.472 10.097) 10.205 2.242 ( -3.746 0.676 10.301) 10.982 2.468 ( 1.387 -2.267 6.453) 6.978 2.657 ( 3.206 6.399 3.081) 7.792 2.698 ( 4.646 -0.572 -8.923) 10.077 2.868 ( 1.963 7.137 1.795) 7.616 2.902 ( 2.229 2.397 2.333) 4.020 2.966 ( -1.408 9.620 1.191) 9.795 3.122 ( 0.109 -2.317 -0.566) 2.387 3.158 ( 4.375 -2.125 -13.514) 14.362 3.363 ( 0.377 -0.097 -5.705) 5.718 3.460 ( -2.072 2.650 -7.637) 8.345 3.558 ( -2.513 3.647 9.583) 10.557 3.802 ( 0.651 -2.145 -0.452) 2.286 3.992 ( -1.176 -0.043 -2.282) 2.568 4.072 ( 1.400 -6.968 -4.050) 8.180 4.184 ( 5.332 -2.075 1.474) 5.909 4.369 ( -2.473 -2.794 -5.755) 6.859 4.692 ( -0.912 -4.030 1.054) 4.264 4.791 ( 1.782 8.876 -3.309) 9.638 5.381 ( 0.900 9.134 1.468) 9.294 5.456 ( -0.639 -11.749 1.158) 11.823 5.510 ( -0.481 -14.238 -0.607) 14.259 5.604 ( -1.296 6.303 -6.235) 8.960 6.061 ( -1.380 3.183 2.642) 4.361 6.187 ( 1.298 2.555 -2.212) 3.620 6.312 ( -1.559 -0.193 -1.436) 2.128 6.394 ( -0.194 -0.437 -3.242) 3.277 6.565 ( -3.241 -3.476 5.138) 6.999 6.793 ( 7.136 -2.360 -3.793) 8.419 6.926 ( -0.232 -0.750 8.489) 8.525 7.073 ( -3.897 -3.956 2.673) 6.163 7.219 ( 2.205 -8.216 1.800) 8.695 7.314 ( -5.348 -25.458 1.992) 26.090 8.342 ( 1.701 4.863 4.041) 6.548 8.476 ( 1.107 2.854 -1.277) 3.317 8.678 ( -1.891 1.025 2.547) 3.334 8.822 ( -3.204 4.166 -6.211) 8.136 9.427 ( 0.358 4.929 2.493) 5.535 9.568 ( -2.385 7.337 -4.775) 9.073 9.782 ( 0.083 2.489 0.659) 2.577 9.825 ( -0.228 4.123 -1.327) 4.337 11.999 ( 3.340 -0.316 4.311) 5.462 12.198 ( 6.206 -2.620 -6.037) 9.045 12.392 ( 0.300 -0.357 0.114) 0.480 12.409 ( 0.593 -0.270 -0.608) 0.891 14.066 ( 1.593 1.443 4.926) 5.375 14.306 ( 1.871 -0.071 -6.784) 7.038 14.793 ( 2.031 -6.520 3.028) 7.470 14.958 ( 1.305 -8.622 -4.049) 9.614 19.164 ( 0.610 15.867 1.734) 15.973 19.363 ( -2.252 30.460 -12.450) 32.983 20.389 ( -0.228 14.831 0.731) 14.851 20.427 ( -0.193 15.450 -1.298) 15.506 22.056 ( -3.878 -3.129 6.320) 8.048 22.255 ( -12.474 -2.480 1.130) 12.768 23.060 ( 3.022 -7.785 8.497) 11.914 23.552 ( -3.148 -8.612 -13.671) 16.461 25.046 ( 1.905 -1.621 5.762) 6.282 25.193 ( 0.975 -2.637 -1.910) 3.399 25.598 ( -4.957 -1.771 10.815) 12.028 25.829 ( -13.902 -8.006 3.711) 16.466 ======================= Grid point 107 (39/64) ======================= q-point: ( 0.29 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( 10.866 2.598 11.874) 16.303 1.247 ( 1.947 26.300 -0.411) 26.375 1.318 ( -0.357 30.238 -0.658) 30.247 1.349 ( 3.183 4.886 -3.520) 6.811 1.580 ( 2.234 6.982 3.552) 8.146 1.714 ( -0.348 1.651 3.094) 3.524 1.722 ( -2.300 7.707 0.700) 8.074 1.844 ( 1.276 10.887 4.753) 11.947 1.905 ( -1.221 8.025 3.028) 8.664 1.948 ( 2.545 3.764 16.353) 16.972 2.114 ( 3.667 0.059 6.412) 7.387 2.177 ( -2.002 2.733 0.373) 3.408 2.504 ( 2.500 -0.515 2.392) 3.498 2.739 ( 4.152 1.979 0.842) 4.676 2.790 ( 3.748 1.959 -1.641) 4.536 2.908 ( 0.022 13.687 2.167) 13.858 2.936 ( 2.672 9.018 0.823) 9.441 2.981 ( 4.408 -2.970 -1.559) 5.539 3.091 ( -2.147 -1.619 2.503) 3.674 3.234 ( 0.015 -3.055 -9.508) 9.987 3.388 ( 3.616 0.205 -13.548) 14.024 3.402 ( -5.160 2.040 -3.787) 6.717 3.495 ( -2.642 2.897 0.854) 4.013 3.834 ( 1.194 -4.167 -1.989) 4.770 3.994 ( 2.583 3.190 -0.014) 4.105 4.115 ( 3.351 -6.936 -1.615) 7.870 4.257 ( 0.892 -7.341 2.345) 7.758 4.331 ( -0.896 -1.392 0.685) 1.791 4.683 ( 0.284 -1.072 2.532) 2.764 4.804 ( -0.948 8.754 -1.491) 8.930 5.398 ( 1.001 0.532 2.315) 2.577 5.458 ( 0.883 -7.573 0.057) 7.624 5.499 ( -0.569 -10.945 0.154) 10.961 5.585 ( -0.733 7.718 -3.284) 8.419 6.041 ( -0.181 2.151 5.000) 5.446 6.182 ( -1.774 0.676 1.711) 2.556 6.350 ( 4.941 0.614 -6.825) 8.448 6.372 ( -0.896 -0.288 -4.132) 4.237 6.494 ( -4.324 -2.814 6.282) 8.129 6.881 ( 0.239 -1.309 -3.636) 3.872 6.918 ( -0.378 -0.634 6.877) 6.916 6.989 ( -4.678 -3.766 4.920) 7.764 7.217 ( -1.946 -17.081 -2.862) 17.428 7.259 ( 1.008 -7.344 -2.571) 7.846 8.391 ( 3.166 4.211 3.614) 6.389 8.515 ( 2.798 2.659 -1.978) 4.337 8.625 ( -3.253 2.163 2.576) 4.679 8.751 ( -3.759 3.191 -4.080) 6.400 9.438 ( 0.772 4.781 2.216) 5.326 9.522 ( -2.076 5.806 -1.659) 6.385 9.785 ( 0.297 2.121 0.003) 2.141 9.817 ( -0.540 3.614 -1.132) 3.825 12.088 ( 5.236 0.066 3.927) 6.545 12.277 ( 1.187 -1.193 -4.002) 4.342 12.404 ( 0.912 -1.194 -1.641) 2.225 12.430 ( 1.214 -1.791 -2.577) 3.365 14.112 ( 2.959 1.867 4.731) 5.884 14.311 ( -1.605 0.965 -3.549) 4.013 14.860 ( 4.290 -8.685 -2.125) 9.917 14.982 ( 0.835 -9.859 -5.899) 11.520 19.181 ( 1.159 16.991 1.023) 17.061 19.308 ( -3.026 26.798 -7.324) 27.945 20.387 ( 0.126 13.935 0.368) 13.940 20.420 ( -0.525 15.550 -1.537) 15.634 21.962 ( -5.180 -1.984 7.890) 9.645 22.012 ( -10.101 -0.543 10.935) 14.896 23.137 ( 4.596 -7.140 1.037) 8.554 23.465 ( -5.433 -7.823 -11.954) 15.284 25.100 ( 3.596 -1.654 5.384) 6.682 25.224 ( 2.256 -2.431 -1.101) 3.494 25.471 ( -7.425 -1.491 7.880) 10.929 25.565 ( -11.376 -3.139 5.777) 13.139 ======================= Grid point 108 (40/64) ======================= q-point: ( 0.43 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( 9.391 8.170 5.693) 13.688 1.286 ( -2.001 29.677 0.095) 29.745 1.300 ( 2.122 18.679 0.590) 18.808 1.366 ( -2.504 5.177 -1.497) 5.942 1.630 ( 2.839 6.885 4.286) 8.592 1.667 ( -0.470 6.112 6.874) 9.210 1.739 ( 1.409 2.902 0.896) 3.348 1.826 ( -5.166 7.472 0.532) 9.100 1.846 ( 1.914 14.080 2.067) 14.359 1.930 ( -5.397 5.618 6.912) 10.414 2.177 ( 3.751 1.523 4.182) 5.821 2.218 ( 1.097 0.875 8.566) 8.680 2.607 ( 8.386 -0.852 -3.186) 9.012 2.759 ( -4.083 -1.981 -6.967) 8.315 2.833 ( 1.645 7.795 6.073) 10.018 2.871 ( -2.435 10.768 3.785) 11.670 3.053 ( 6.926 5.305 4.300) 9.726 3.077 ( 3.624 1.096 -1.577) 4.101 3.090 ( 2.815 -3.131 -1.498) 4.469 3.194 ( -1.721 -0.119 -9.337) 9.495 3.263 ( -6.857 4.012 1.629) 8.110 3.325 ( -7.331 0.859 -4.471) 8.630 3.602 ( 9.570 -1.810 -13.259) 16.452 3.773 ( -6.816 -3.232 -11.014) 13.350 4.114 ( 7.408 -0.213 5.337) 9.133 4.205 ( 4.762 -1.747 3.463) 6.142 4.227 ( -2.805 -9.972 3.109) 10.816 4.301 ( -3.155 -2.999 2.837) 5.196 4.703 ( 1.691 2.592 1.385) 3.391 4.755 ( -3.356 5.968 -0.489) 6.864 5.434 ( 2.334 -9.572 1.539) 9.972 5.466 ( -0.662 -14.236 -0.005) 14.251 5.505 ( 1.745 4.778 2.138) 5.518 5.556 ( -2.526 10.072 0.593) 10.401 6.070 ( 3.166 1.273 6.166) 7.047 6.138 ( -2.852 0.627 4.198) 5.114 6.337 ( -0.025 -0.322 -4.242) 4.254 6.389 ( -4.613 -2.125 1.506) 5.298 6.535 ( 10.556 -1.339 -6.382) 12.407 6.755 ( -10.737 -3.763 -4.862) 12.373 6.922 ( 0.633 -0.193 5.942) 5.979 6.938 ( -0.980 -0.421 6.700) 6.785 7.232 ( 2.068 -10.005 -5.529) 11.617 7.263 ( -0.736 -7.974 -4.816) 9.345 8.463 ( 3.964 3.333 3.244) 6.111 8.539 ( -3.159 1.936 2.386) 4.407 8.597 ( 3.140 3.332 -2.218) 5.088 8.674 ( -4.044 2.634 -3.283) 5.837 9.458 ( 1.222 4.715 1.588) 5.123 9.486 ( -1.625 4.952 0.357) 5.223 9.794 ( 0.522 2.271 -0.550) 2.394 9.805 ( -0.626 2.837 -0.916) 3.046 12.188 ( 4.556 0.201 2.624) 5.261 12.259 ( -2.475 0.036 0.268) 2.490 12.425 ( 1.101 -1.708 -2.938) 3.573 12.441 ( -0.235 -2.263 -3.738) 4.376 14.179 ( 3.750 2.141 3.289) 5.429 14.254 ( -3.679 1.927 0.500) 4.183 14.939 ( 3.263 -9.774 -5.410) 11.638 14.982 ( -1.021 -10.253 -6.506) 12.186 19.210 ( 1.751 19.116 -0.367) 19.199 19.252 ( -2.510 22.496 -2.960) 22.828 20.395 ( 0.561 14.140 -0.482) 14.159 20.408 ( -0.701 14.945 -1.246) 15.013 21.876 ( -2.388 -0.200 11.524) 11.770 21.886 ( -3.176 -0.889 10.345) 10.858 23.237 ( 5.434 -6.975 -4.453) 9.900 23.350 ( -5.922 -7.198 -8.750) 12.785 25.190 ( 5.477 -1.460 5.321) 7.774 25.281 ( 2.512 -1.933 0.707) 3.247 25.325 ( -5.839 -1.538 5.889) 8.435 25.391 ( -6.574 -1.949 3.126) 7.536 ======================= Grid point 112 (41/64) ======================= q-point: ( 0.00 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( 0.000 4.114 10.904) 11.654 1.097 ( 0.000 -6.010 -1.699) 6.246 1.404 ( 0.000 2.635 2.403) 3.566 1.413 ( 0.000 0.165 -0.767) 0.784 1.800 ( 0.000 9.509 4.259) 10.419 1.874 ( 0.000 1.721 -0.994) 1.987 1.901 ( 0.000 11.012 2.689) 11.335 1.933 ( 0.000 7.535 0.545) 7.555 2.035 ( 0.000 3.410 14.537) 14.932 2.229 ( 0.000 -0.026 17.612) 17.612 2.312 ( 0.000 10.571 13.223) 16.929 2.435 ( 0.000 7.449 8.522) 11.319 2.520 ( 0.000 15.701 -0.935) 15.729 2.640 ( 0.000 10.797 -8.651) 13.835 2.740 ( 0.000 -0.391 -2.713) 2.741 2.888 ( 0.000 0.333 -1.482) 1.519 2.931 ( 0.000 15.373 -3.187) 15.700 2.981 ( 0.000 -3.996 -7.293) 8.316 3.169 ( 0.000 1.769 -7.078) 7.295 3.211 ( 0.000 5.325 -5.555) 7.695 3.487 ( 0.000 12.734 2.203) 12.923 3.571 ( 0.000 4.161 3.075) 5.174 3.657 ( 0.000 3.995 2.268) 4.594 3.836 ( 0.000 5.856 -12.503) 13.807 3.924 ( 0.000 -1.254 -0.675) 1.424 4.037 ( 0.000 -2.604 -2.588) 3.671 4.108 ( 0.000 2.729 7.919) 8.376 4.385 ( 0.000 2.646 -5.494) 6.098 4.615 ( 0.000 -4.514 4.663) 6.490 4.826 ( 0.000 -2.820 -7.437) 7.954 5.126 ( 0.000 -19.829 2.017) 19.932 5.162 ( 0.000 -18.859 0.135) 18.859 5.615 ( 0.000 11.284 -2.505) 11.558 5.784 ( 0.000 8.342 -8.308) 11.773 6.130 ( 0.000 0.894 0.085) 0.898 6.159 ( 0.000 -4.107 0.050) 4.108 6.342 ( 0.000 0.174 -1.871) 1.879 6.365 ( 0.000 -0.566 -2.571) 2.632 6.547 ( 0.000 -4.730 0.914) 4.818 6.567 ( 0.000 -4.935 -0.274) 4.943 6.904 ( 0.000 -1.599 7.983) 8.141 6.968 ( 0.000 -9.590 8.478) 12.800 7.021 ( 0.000 -5.352 3.150) 6.210 7.077 ( 0.000 -3.642 -1.457) 3.922 8.409 ( 0.000 2.889 4.976) 5.754 8.483 ( 0.000 -0.269 1.739) 1.760 8.711 ( 0.000 0.901 1.256) 1.545 8.863 ( 0.000 -2.548 -6.362) 6.853 9.541 ( 0.000 5.995 2.990) 6.699 9.697 ( 0.000 2.069 -4.426) 4.886 9.858 ( 0.000 4.216 1.041) 4.343 9.923 ( 0.000 4.013 -2.936) 4.972 11.958 ( 0.000 0.256 2.426) 2.439 12.074 ( 0.000 -2.328 -2.896) 3.716 12.392 ( 0.000 0.203 0.420) 0.467 12.405 ( 0.000 -0.032 -0.224) 0.226 14.088 ( 0.000 2.503 3.223) 4.080 14.267 ( 0.000 -1.339 -5.837) 5.988 14.663 ( 0.000 -4.792 4.151) 6.340 14.780 ( 0.000 -7.457 -1.678) 7.643 19.555 ( 0.000 22.037 4.903) 22.575 19.978 ( 0.000 21.748 -19.721) 29.358 20.805 ( 0.000 23.835 -3.320) 24.065 20.818 ( 0.000 21.604 -1.269) 21.641 22.017 ( 0.000 -3.652 3.580) 5.114 22.281 ( 0.000 -7.530 -10.366) 12.812 22.841 ( 0.000 -8.506 13.845) 16.250 23.324 ( 0.000 -16.235 -10.913) 19.562 24.993 ( 0.000 -1.480 4.518) 4.754 25.110 ( 0.000 -4.288 -1.540) 4.556 25.610 ( 0.000 -1.596 11.013) 11.128 25.767 ( 0.000 -8.939 7.128) 11.433 ======================= Grid point 113 (42/64) ======================= q-point: ( 0.14 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 6.057 6.797 10.828) 14.147 1.165 ( 5.785 -3.874 -3.389) 7.744 1.431 ( 2.877 -1.709 0.501) 3.383 1.492 ( 6.541 0.844 0.075) 6.595 1.754 ( -4.137 6.935 4.822) 9.405 1.841 ( -4.567 7.830 2.251) 9.340 1.921 ( 3.950 5.307 2.432) 7.049 1.941 ( 1.441 4.220 6.403) 7.803 2.080 ( 3.194 6.110 7.242) 9.999 2.183 ( -4.368 5.050 14.819) 16.254 2.302 ( -0.623 5.636 11.542) 12.859 2.450 ( 1.055 13.942 5.178) 14.910 2.536 ( 1.779 18.924 1.315) 19.053 2.683 ( 3.652 2.656 -10.189) 11.144 2.777 ( 2.581 0.134 -1.814) 3.157 2.902 ( 0.393 6.480 -0.381) 6.503 2.937 ( 3.833 3.943 -3.301) 6.414 3.048 ( 4.887 3.351 -5.304) 7.953 3.178 ( 0.516 2.633 -7.850) 8.296 3.201 ( -0.855 4.140 -5.296) 6.776 3.453 ( -2.618 10.042 1.870) 10.545 3.585 ( 0.163 7.677 -0.747) 7.715 3.645 ( -1.415 4.854 2.973) 5.865 3.805 ( -2.064 3.658 -8.013) 9.047 3.923 ( 0.438 -2.548 -0.738) 2.689 4.026 ( -0.135 -0.715 -0.186) 0.751 4.135 ( 1.290 -1.474 4.032) 4.482 4.382 ( -0.799 3.855 -6.126) 7.282 4.610 ( 0.932 -4.069 7.171) 8.297 4.868 ( 2.979 -1.958 -5.666) 6.694 5.110 ( -1.648 -19.452 1.609) 19.588 5.145 ( -1.463 -19.429 -0.206) 19.485 5.633 ( 1.576 11.248 -1.555) 11.464 5.778 ( 0.122 9.433 -6.477) 11.443 6.088 ( -2.556 -0.935 2.453) 3.664 6.194 ( 1.562 -1.719 -1.304) 2.663 6.304 ( -1.666 -0.370 -2.066) 2.680 6.388 ( 0.758 0.060 -4.088) 4.159 6.484 ( -2.735 -3.632 3.635) 5.821 6.692 ( 7.455 -7.561 -5.303) 11.869 6.900 ( -0.499 -2.145 7.408) 7.729 6.951 ( -1.372 -7.342 8.242) 11.123 6.987 ( -2.325 -3.924 2.700) 5.301 7.098 ( 1.331 -5.039 -1.543) 5.435 8.423 ( 1.444 2.888 4.611) 5.629 8.499 ( 1.590 -0.047 1.178) 1.979 8.698 ( -1.333 1.047 1.380) 2.185 8.837 ( -2.408 -1.898 -5.631) 6.412 9.545 ( 0.389 6.114 2.780) 6.727 9.684 ( -1.311 3.560 -3.979) 5.497 9.840 ( -1.304 3.342 1.605) 3.930 9.918 ( -0.696 3.726 -2.719) 4.665 11.998 ( 3.813 0.431 2.491) 4.575 12.135 ( 5.239 -3.343 -4.131) 7.462 12.388 ( -0.485 -0.062 0.494) 0.695 12.404 ( -0.113 -0.320 -0.360) 0.495 14.109 ( 2.028 2.726 3.405) 4.811 14.297 ( 2.560 -1.162 -6.048) 6.669 14.655 ( -0.542 -5.839 3.926) 7.057 14.781 ( 0.053 -8.088 -2.241) 8.393 19.572 ( 1.642 22.672 4.472) 23.167 19.962 ( -1.774 23.996 -18.505) 30.355 20.735 ( -4.384 17.786 1.115) 18.352 20.832 ( -0.666 22.181 -4.558) 22.655 21.993 ( -2.213 -2.119 4.375) 5.341 22.205 ( -6.893 -1.707 -3.687) 8.001 22.865 ( 2.422 -10.451 9.142) 14.095 23.300 ( -2.464 -16.013 -10.706) 19.419 25.010 ( 1.755 -1.580 4.434) 5.024 25.121 ( 1.148 -4.186 -1.293) 4.529 25.561 ( -4.686 -1.505 9.820) 10.985 25.675 ( -8.180 -6.379 7.455) 12.775 ======================= Grid point 114 (43/64) ======================= q-point: ( 0.29 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( 10.943 8.544 8.148) 16.097 1.289 ( 6.191 0.663 -4.023) 7.413 1.509 ( 4.521 -1.131 1.480) 4.889 1.603 ( 2.397 2.065 -2.898) 4.291 1.660 ( -3.426 1.480 5.835) 6.927 1.752 ( -3.662 2.540 2.917) 5.327 1.962 ( -2.170 9.523 5.743) 11.330 1.996 ( 0.742 3.785 16.235) 16.687 2.122 ( 2.229 1.355 3.828) 4.632 2.146 ( 4.009 6.796 -0.596) 7.913 2.290 ( -0.786 7.522 9.000) 11.756 2.450 ( -0.898 21.657 0.236) 21.677 2.600 ( 4.103 15.050 0.875) 15.623 2.723 ( 1.205 -1.843 -9.674) 9.922 2.864 ( 4.698 5.433 1.346) 7.308 2.939 ( 3.289 2.873 0.166) 4.370 3.011 ( 1.974 3.821 -3.796) 5.736 3.141 ( 3.088 9.573 -2.459) 10.355 3.180 ( 0.093 6.196 -6.393) 8.903 3.212 ( 3.529 -0.474 -2.072) 4.120 3.398 ( -3.018 6.724 -2.826) 7.894 3.560 ( -1.796 9.264 -6.916) 11.700 3.584 ( -5.060 6.843 3.741) 9.297 3.774 ( -1.464 -0.754 -4.005) 4.331 3.965 ( 3.299 -6.064 0.690) 6.937 4.025 ( -0.403 -2.714 -1.599) 3.176 4.167 ( 3.131 0.516 5.678) 6.504 4.352 ( -1.464 2.631 -2.624) 3.993 4.663 ( 3.461 -1.154 7.216) 8.086 4.895 ( -1.343 0.198 -2.943) 3.241 5.070 ( -1.601 -21.293 0.844) 21.370 5.115 ( -1.513 -20.260 -1.022) 20.342 5.671 ( 2.484 11.214 1.019) 11.531 5.803 ( 1.874 12.116 -3.171) 12.663 6.049 ( -0.877 -1.323 4.564) 4.832 6.189 ( -1.873 0.068 1.600) 2.464 6.325 ( 3.556 -2.775 -5.143) 6.841 6.380 ( -1.623 1.377 -5.445) 5.846 6.428 ( -2.634 -3.544 3.211) 5.459 6.764 ( -2.621 -9.933 -6.381) 12.094 6.900 ( 1.191 -0.825 4.286) 4.524 6.934 ( -0.286 -1.534 6.672) 6.852 6.973 ( 2.224 -5.752 1.372) 6.317 7.116 ( 0.319 -6.214 -2.647) 6.762 8.465 ( 2.681 2.832 3.745) 5.406 8.543 ( 2.752 0.365 -0.092) 2.778 8.661 ( -2.220 1.412 1.714) 3.140 8.776 ( -3.523 -0.815 -4.107) 5.472 9.557 ( 0.898 6.465 2.284) 6.915 9.651 ( -1.903 6.084 -2.083) 6.707 9.823 ( -0.207 1.536 1.192) 1.955 9.894 ( -1.611 2.869 -2.167) 3.940 12.094 ( 5.465 0.638 2.393) 6.000 12.235 ( 3.936 -2.886 -4.424) 6.587 12.374 ( -0.759 -1.219 0.241) 1.456 12.400 ( -0.294 -1.247 -0.913) 1.573 14.164 ( 3.493 3.287 3.447) 5.907 14.336 ( 0.558 1.167 -4.309) 4.499 14.659 ( 1.405 -9.461 1.589) 9.696 14.777 ( -0.623 -9.599 -3.239) 10.150 19.620 ( 3.204 24.489 2.999) 24.880 19.901 ( -4.337 28.219 -13.487) 31.576 20.665 ( -2.052 10.665 2.466) 11.137 20.792 ( -3.173 17.438 -5.068) 18.434 21.945 ( -2.229 2.101 6.119) 6.843 22.057 ( -7.013 6.732 4.796) 10.840 22.933 ( 4.223 -12.830 1.887) 13.638 23.229 ( -4.544 -15.402 -9.549) 18.684 25.063 ( 3.700 -1.636 4.389) 5.969 25.158 ( 2.699 -3.811 -0.539) 4.701 25.439 ( -7.278 -1.394 7.505) 10.547 25.496 ( -8.883 -3.225 6.196) 11.300 ======================= Grid point 115 (44/64) ======================= q-point: ( 0.43 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( 9.375 7.587 4.563) 12.895 1.376 ( 0.661 4.467 -0.434) 4.537 1.545 ( -2.124 3.952 0.234) 4.493 1.558 ( -0.962 3.236 -0.268) 3.387 1.709 ( 4.645 0.452 3.271) 5.700 1.740 ( 2.627 -0.623 2.194) 3.479 1.861 ( -4.695 5.299 7.796) 10.531 1.920 ( -7.135 2.566 8.142) 11.126 2.186 ( 3.988 3.436 3.234) 6.178 2.248 ( -1.118 3.841 6.809) 7.897 2.314 ( 6.748 11.812 -0.371) 13.609 2.416 ( -2.978 18.417 -0.360) 18.660 2.683 ( 4.317 13.331 -3.684) 14.489 2.744 ( -0.539 4.555 -6.309) 7.799 2.905 ( 1.252 1.513 0.268) 1.983 2.954 ( -3.233 0.251 -1.547) 3.592 3.077 ( 6.017 6.190 -0.725) 8.663 3.155 ( -1.727 6.607 -3.670) 7.752 3.229 ( 4.110 8.372 -1.209) 9.404 3.289 ( 1.651 9.999 2.777) 10.508 3.332 ( -1.119 3.313 -3.458) 4.918 3.450 ( -7.954 9.524 2.115) 12.587 3.590 ( 5.376 2.672 -9.876) 11.558 3.712 ( -5.335 -1.670 -7.152) 9.078 4.011 ( 1.039 -8.407 1.595) 8.620 4.018 ( -0.051 -7.834 0.450) 7.847 4.268 ( 5.700 5.149 6.177) 9.857 4.335 ( -1.057 4.503 2.748) 5.380 4.722 ( 3.001 -0.851 3.160) 4.441 4.811 ( -5.742 -0.389 -0.642) 5.791 5.066 ( 0.774 -21.860 -0.167) 21.875 5.087 ( -1.272 -21.332 -0.836) 21.386 5.738 ( 4.074 12.136 3.002) 13.149 5.808 ( -2.092 13.365 1.590) 13.621 6.074 ( 3.399 -0.882 5.620) 6.627 6.145 ( -2.763 0.054 4.082) 4.930 6.330 ( -1.981 -1.100 -1.942) 2.984 6.338 ( -1.938 -1.123 -4.944) 5.427 6.482 ( 7.499 -3.868 -5.918) 10.306 6.643 ( -7.986 -6.686 -5.131) 11.610 6.918 ( 0.781 -0.223 4.297) 4.373 6.930 ( -0.386 -0.605 5.440) 5.487 7.050 ( 3.904 -6.930 -3.130) 8.547 7.105 ( -1.583 -6.853 -3.551) 7.879 8.525 ( 3.196 2.606 2.714) 4.937 8.578 ( -1.129 1.777 0.779) 2.245 8.639 ( 1.744 0.602 -0.013) 1.845 8.703 ( -3.770 -0.114 -2.543) 4.549 9.581 ( 1.432 6.922 1.503) 7.227 9.613 ( -1.821 7.079 0.098) 7.310 9.832 ( 1.010 0.983 -0.186) 1.422 9.860 ( -1.696 1.718 -1.353) 2.768 12.197 ( 4.627 0.801 1.652) 4.978 12.262 ( -1.423 0.280 -0.644) 1.587 12.372 ( 0.740 -3.357 -1.864) 3.910 12.390 ( -0.792 -2.593 -1.877) 3.298 14.240 ( 3.944 3.843 2.433) 6.020 14.310 ( -2.841 3.551 -0.243) 4.554 14.706 ( 2.772 -11.911 -2.114) 12.411 14.753 ( -1.834 -11.281 -3.552) 11.968 19.698 ( 4.660 27.091 -0.144) 27.489 19.800 ( -5.498 29.214 -5.894) 30.306 20.663 ( 1.741 8.299 -0.256) 8.483 20.721 ( -3.646 11.579 -3.477) 12.628 21.919 ( -0.056 7.054 7.585) 10.359 21.951 ( -3.451 9.545 7.720) 12.752 23.026 ( 5.080 -14.007 -3.409) 15.285 23.130 ( -5.320 -14.713 -7.106) 17.183 25.157 ( 5.739 -1.466 4.664) 7.539 25.228 ( 4.163 -3.028 0.929) 5.232 25.291 ( -6.954 -1.489 5.746) 9.143 25.342 ( -6.627 -2.613 3.386) 7.887 ======================= Grid point 119 (45/64) ======================= q-point: ( 0.00 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( 0.000 3.778 2.318) 4.432 0.990 ( 0.000 -4.498 -1.670) 4.798 1.434 ( 0.000 1.675 -1.812) 2.468 1.448 ( 0.000 0.932 -1.974) 2.183 1.878 ( 0.000 0.811 4.192) 4.269 1.882 ( 0.000 -0.090 3.216) 3.217 2.029 ( 0.000 2.816 13.809) 14.093 2.038 ( 0.000 2.602 6.975) 7.444 2.167 ( 0.000 6.340 7.405) 9.748 2.205 ( 0.000 -0.999 17.998) 18.026 2.322 ( 0.000 1.601 13.038) 13.136 2.458 ( 0.000 -7.965 -0.444) 7.977 2.627 ( 0.000 4.255 -4.991) 6.558 2.696 ( 0.000 -4.176 -7.474) 8.562 2.742 ( 0.000 3.341 -1.288) 3.580 2.840 ( 0.000 -5.314 -3.329) 6.270 3.167 ( 0.000 2.010 -5.947) 6.277 3.174 ( 0.000 0.821 -9.240) 9.276 3.374 ( 0.000 21.876 -2.603) 22.031 3.440 ( 0.000 14.089 -6.168) 15.380 3.611 ( 0.000 0.547 -1.270) 1.383 3.626 ( 0.000 0.335 -3.530) 3.546 3.794 ( 0.000 10.102 0.556) 10.118 3.941 ( 0.000 1.534 -5.837) 6.035 3.970 ( 0.000 -2.429 3.537) 4.290 3.985 ( 0.000 2.997 4.491) 5.400 4.255 ( 0.000 13.878 8.015) 16.027 4.468 ( 0.000 0.320 5.476) 5.485 4.593 ( 0.000 6.312 -6.280) 8.904 4.630 ( 0.000 -13.862 -1.279) 13.921 4.690 ( 0.000 -20.392 2.476) 20.541 4.837 ( 0.000 -12.795 -5.275) 13.840 5.800 ( 0.000 6.877 -4.871) 8.427 5.884 ( 0.000 -0.202 -8.222) 8.225 6.085 ( 0.000 -0.630 0.912) 1.108 6.116 ( 0.000 -1.955 -1.434) 2.425 6.358 ( 0.000 1.189 -2.892) 3.127 6.366 ( 0.000 0.394 -3.083) 3.108 6.482 ( 0.000 -1.684 0.256) 1.704 6.489 ( 0.000 -2.410 -0.093) 2.412 6.869 ( 0.000 -1.350 7.245) 7.370 6.869 ( 0.000 -1.739 7.215) 7.422 6.975 ( 0.000 0.246 1.549) 1.568 7.010 ( 0.000 -2.858 -0.041) 2.858 8.448 ( 0.000 1.238 4.393) 4.564 8.469 ( 0.000 -0.944 3.267) 3.401 8.739 ( 0.000 2.016 -1.104) 2.298 8.795 ( 0.000 -3.464 -3.701) 5.069 9.646 ( 0.000 4.146 1.500) 4.409 9.702 ( 0.000 -1.369 -1.126) 1.773 9.934 ( 0.000 2.916 0.476) 2.955 9.964 ( 0.000 0.122 -1.100) 1.107 11.979 ( 0.000 1.725 -0.015) 1.725 12.023 ( 0.000 -2.530 -1.972) 3.208 12.397 ( 0.000 0.282 0.238) 0.369 12.403 ( 0.000 -0.202 -0.017) 0.203 14.148 ( 0.000 3.357 0.714) 3.432 14.218 ( 0.000 -3.318 -2.762) 4.317 14.613 ( 0.000 0.053 1.832) 1.833 14.659 ( 0.000 -4.292 -0.440) 4.315 19.969 ( 0.000 17.202 3.881) 17.634 20.177 ( 0.000 -1.614 -5.357) 5.595 21.206 ( 0.000 13.873 -4.458) 14.572 21.231 ( 0.000 13.268 -10.523) 16.934 21.987 ( 0.000 1.763 -0.784) 1.929 22.109 ( 0.000 -8.856 -8.992) 12.621 22.760 ( 0.000 2.592 7.072) 7.532 22.973 ( 0.000 -16.653 -3.545) 17.026 24.982 ( 0.000 0.756 2.162) 2.290 25.027 ( 0.000 -3.527 -0.097) 3.528 25.597 ( 0.000 0.597 10.026) 10.044 25.641 ( 0.000 -3.898 9.259) 10.046 ======================= Grid point 120 (46/64) ======================= q-point: ( 0.14 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( 10.386 5.783 2.837) 12.222 1.103 ( 10.276 -2.719 -1.379) 10.719 1.413 ( -0.426 0.959 -0.298) 1.091 1.465 ( 0.931 -3.077 -2.587) 4.126 1.860 ( -3.275 4.599 7.224) 9.169 1.927 ( -5.621 -0.662 9.041) 10.667 1.969 ( 4.261 1.908 2.296) 5.203 1.992 ( 0.572 0.615 8.589) 8.630 2.196 ( 1.869 4.553 7.538) 9.003 2.275 ( 2.834 -2.530 13.043) 13.585 2.291 ( -2.606 7.634 9.358) 12.355 2.488 ( 1.116 -8.664 2.687) 9.140 2.643 ( 2.409 1.842 -5.105) 5.938 2.677 ( -0.728 -2.442 -9.096) 9.446 2.810 ( 6.457 3.386 0.522) 7.310 2.898 ( 5.525 -4.509 -2.785) 7.656 3.154 ( -1.143 2.596 -9.144) 9.574 3.179 ( -0.604 -0.565 -9.448) 9.484 3.377 ( 1.198 19.168 -1.256) 19.246 3.479 ( 3.432 14.649 -3.502) 15.448 3.584 ( -0.786 3.718 -0.823) 3.888 3.675 ( 2.383 0.141 -2.151) 3.213 3.774 ( -1.661 9.747 0.874) 9.926 3.928 ( -1.287 4.885 -7.101) 8.715 3.967 ( -1.156 -0.799 4.326) 4.549 3.973 ( -1.061 3.389 4.217) 5.513 4.186 ( -3.967 6.799 6.930) 10.487 4.442 ( -6.261 -6.910 -5.472) 10.812 4.541 ( 2.498 -1.618 6.133) 6.817 4.666 ( -0.505 -11.385 -1.160) 11.455 4.755 ( 4.310 -10.318 1.025) 11.229 4.846 ( 1.005 -9.220 -3.646) 9.966 5.817 ( 1.502 6.860 -3.203) 7.719 5.900 ( 1.776 0.220 -6.065) 6.323 6.069 ( -0.939 1.660 0.480) 1.967 6.137 ( 1.816 -3.549 -2.449) 4.678 6.318 ( -2.446 2.011 -1.047) 3.335 6.372 ( -0.777 -2.501 -1.889) 3.229 6.464 ( -0.144 2.510 -0.859) 2.657 6.552 ( 3.464 -5.705 -3.427) 7.502 6.862 ( -0.019 -0.686 6.497) 6.533 6.876 ( 0.396 -1.927 6.668) 6.952 6.964 ( -0.845 0.986 1.476) 1.966 7.012 ( 0.088 -3.510 -0.257) 3.521 8.464 ( 1.596 1.375 3.993) 4.515 8.487 ( 1.784 -0.960 2.801) 3.457 8.726 ( -1.249 1.963 -0.858) 2.480 8.780 ( -1.558 -3.163 -3.305) 4.832 9.653 ( 0.740 4.300 1.417) 4.588 9.708 ( 0.635 -0.970 -1.213) 1.678 9.910 ( -2.171 3.206 0.845) 3.963 9.951 ( -1.432 -0.441 -1.179) 1.907 12.020 ( 3.957 1.829 0.049) 4.359 12.070 ( 4.324 -2.973 -2.234) 5.703 12.390 ( -0.797 0.252 0.265) 0.877 12.397 ( -0.622 -0.378 -0.086) 0.733 14.173 ( 2.497 3.618 0.916) 4.490 14.248 ( 2.971 -3.516 -2.805) 5.390 14.595 ( -1.768 0.144 1.887) 2.590 14.649 ( -1.089 -4.830 -0.755) 5.008 19.999 ( 2.974 17.767 3.690) 18.389 20.205 ( 2.820 -0.496 -5.631) 6.317 21.061 ( -11.542 13.158 -3.734) 17.897 21.162 ( -7.948 6.142 -8.702) 13.290 22.028 ( 4.004 6.884 -0.068) 7.964 22.177 ( 5.472 -3.668 -8.393) 10.670 22.726 ( -3.002 0.634 6.921) 7.571 22.944 ( -2.873 -17.493 -3.794) 18.129 24.998 ( 1.605 0.662 2.249) 2.841 25.040 ( 1.394 -3.408 0.096) 3.683 25.548 ( -4.765 0.389 9.118) 10.296 25.581 ( -5.590 -3.016 8.576) 10.672 ======================= Grid point 121 (47/64) ======================= q-point: ( 0.29 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( 12.441 10.178 3.236) 16.396 1.333 ( 10.986 2.878 -1.386) 11.441 1.448 ( 4.816 -3.369 0.305) 5.885 1.506 ( 4.219 -7.712 -0.578) 8.809 1.739 ( -7.060 3.761 6.525) 10.323 1.784 ( -6.907 -0.281 7.625) 10.292 2.065 ( 2.652 3.548 9.638) 10.607 2.109 ( 7.388 0.527 1.912) 7.650 2.149 ( -9.178 4.691 6.192) 12.025 2.199 ( -0.624 0.176 0.922) 1.127 2.341 ( 1.976 2.812 6.536) 7.385 2.475 ( -1.351 -8.253 0.865) 8.407 2.715 ( 4.287 0.148 -7.593) 8.721 2.718 ( 4.521 -0.234 -5.284) 6.959 2.958 ( 6.017 3.227 0.825) 6.878 3.012 ( 3.155 -1.556 -4.529) 5.735 3.123 ( -1.155 2.570 -8.584) 9.034 3.164 ( 2.643 -2.545 -5.016) 6.215 3.429 ( 3.470 15.915 0.807) 16.309 3.534 ( -1.507 4.063 5.282) 6.832 3.589 ( 3.184 16.581 -6.185) 17.981 3.683 ( -1.218 2.645 0.990) 3.076 3.752 ( -0.974 13.774 1.049) 13.848 3.884 ( -2.774 8.265 -4.039) 9.608 3.921 ( -2.756 -6.220 2.935) 7.409 3.932 ( -3.285 10.914 0.236) 11.400 4.178 ( 3.343 -4.772 3.881) 7.000 4.347 ( -2.415 -11.329 -4.796) 12.537 4.581 ( 1.625 -7.349 4.314) 8.676 4.658 ( 0.023 -12.985 -0.490) 12.994 4.791 ( -0.671 -3.986 1.593) 4.345 4.855 ( -1.262 -4.962 -0.422) 5.138 5.856 ( 2.779 6.921 0.793) 7.500 5.953 ( 3.404 -1.745 -0.329) 3.840 6.066 ( 0.524 6.784 0.022) 6.804 6.172 ( 0.496 -2.543 -0.126) 2.594 6.285 ( 0.122 0.127 -3.116) 3.121 6.341 ( -1.679 -4.395 -0.414) 4.722 6.450 ( -1.875 5.119 -4.816) 7.274 6.581 ( -1.290 -7.714 -5.464) 9.540 6.885 ( 2.388 -0.695 3.542) 4.328 6.890 ( 1.080 -1.325 4.864) 5.155 6.951 ( -0.444 1.430 1.484) 2.108 7.010 ( -0.387 -4.276 -0.763) 4.361 8.508 ( 2.838 1.681 2.991) 4.453 8.536 ( 3.082 -0.985 1.631) 3.623 8.691 ( -2.271 1.811 -0.182) 2.910 8.737 ( -2.671 -2.542 -2.310) 4.351 9.676 ( 1.583 4.821 1.261) 5.229 9.728 ( 1.301 0.495 -1.340) 1.932 9.859 ( -2.769 2.587 1.363) 4.027 9.909 ( -2.666 -1.388 -1.147) 3.217 12.119 ( 5.557 1.918 0.162) 5.881 12.171 ( 5.337 -3.127 -2.373) 6.625 12.364 ( -1.841 0.177 0.303) 1.874 12.377 ( -1.398 -0.984 -0.370) 1.749 14.242 ( 4.304 4.346 1.249) 6.242 14.326 ( 4.471 -2.994 -2.893) 6.110 14.547 ( -2.968 -0.540 1.978) 3.607 14.614 ( -2.422 -6.195 -1.377) 6.793 20.085 ( 5.746 19.553 2.931) 20.590 20.281 ( 4.501 4.582 -6.471) 9.117 20.811 ( -12.459 7.441 0.295) 14.515 20.959 ( -11.499 -2.347 -6.730) 13.529 22.123 ( 5.086 14.912 1.335) 15.812 22.274 ( 3.334 9.192 -5.402) 11.171 22.669 ( -1.925 -8.462 4.550) 9.799 22.865 ( -4.881 -19.343 -4.150) 20.376 25.049 ( 3.651 0.470 2.601) 4.507 25.085 ( 3.273 -3.030 0.725) 4.519 25.424 ( -7.328 0.089 7.060) 10.176 25.444 ( -7.687 -1.852 6.565) 10.277 ======================= Grid point 122 (48/64) ======================= q-point: ( 0.43 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( 6.108 7.784 2.412) 10.184 1.484 ( 4.642 4.768 0.245) 6.659 1.576 ( 1.878 -0.462 1.022) 2.188 1.595 ( -3.253 0.209 0.104) 3.262 1.694 ( 9.292 -1.021 3.895) 10.127 1.710 ( 5.248 -1.897 6.241) 8.372 1.926 ( -11.782 1.959 5.075) 12.977 1.950 ( -11.262 0.017 5.462) 12.517 2.243 ( 6.089 3.132 1.889) 7.103 2.299 ( 5.329 -0.018 1.066) 5.435 2.347 ( -0.147 0.387 2.390) 2.426 2.432 ( -3.808 -5.763 0.230) 6.911 2.814 ( 5.253 0.939 -6.918) 8.737 2.823 ( 6.125 0.294 -7.764) 9.893 2.933 ( -5.099 0.889 -7.322) 8.966 2.961 ( -6.135 -1.233 -8.778) 10.780 3.234 ( 9.905 5.190 4.051) 11.894 3.316 ( 9.412 -2.389 1.834) 9.882 3.424 ( -7.749 4.689 4.559) 10.140 3.464 ( -2.985 5.100 2.817) 6.546 3.615 ( 0.761 15.443 0.742) 15.480 3.680 ( -3.792 14.750 1.745) 15.330 3.738 ( 4.598 19.735 -3.288) 20.529 3.842 ( -5.055 10.087 -1.568) 11.391 3.862 ( 0.460 -1.323 -1.298) 1.909 3.883 ( -1.462 0.319 -2.280) 2.727 4.274 ( 4.893 -12.486 1.349) 13.478 4.330 ( -0.726 -15.067 -1.610) 15.170 4.628 ( 3.595 -5.385 2.698) 7.015 4.677 ( 1.433 -8.795 0.837) 8.950 4.740 ( -3.139 -3.844 1.291) 5.128 4.785 ( -5.005 -5.276 0.256) 7.277 5.937 ( 5.237 7.156 3.982) 9.720 6.035 ( 4.768 -3.082 4.988) 7.557 6.040 ( -3.879 8.413 4.025) 10.100 6.133 ( -3.976 -1.728 4.867) 6.518 6.308 ( 2.533 1.201 -5.612) 6.273 6.381 ( 1.085 -0.325 -7.193) 7.282 6.390 ( 0.480 -0.204 -6.509) 6.530 6.507 ( -5.592 -6.637 -6.120) 10.619 6.915 ( 1.249 0.286 2.920) 3.189 6.928 ( 0.508 0.808 1.914) 2.139 6.955 ( 1.726 -2.563 0.254) 3.100 6.993 ( -1.449 -4.302 -0.929) 4.633 8.570 ( 3.252 2.033 1.742) 4.212 8.601 ( 2.870 -0.293 0.180) 2.891 8.641 ( -2.301 0.815 0.809) 2.571 8.677 ( -3.293 -2.056 -1.001) 4.009 9.714 ( 2.159 5.784 0.963) 6.249 9.746 ( -0.294 5.127 -0.547) 5.165 9.820 ( -0.218 -1.772 0.744) 1.934 9.853 ( -2.724 -2.444 -0.794) 3.745 12.224 ( 4.742 1.872 0.201) 5.102 12.262 ( 3.149 -1.045 -1.626) 3.695 12.318 ( -2.371 -0.887 0.101) 2.534 12.340 ( -2.398 -2.194 -0.940) 3.384 14.333 ( 4.598 5.429 1.079) 7.196 14.392 ( 0.405 3.643 -1.532) 3.973 14.502 ( 0.060 -6.954 0.715) 6.990 14.554 ( -3.514 -8.063 -1.591) 8.938 20.220 ( 7.535 22.789 0.680) 24.012 20.335 ( -1.542 20.544 -5.383) 21.294 20.642 ( -1.847 -8.253 1.656) 8.618 20.743 ( -9.511 -9.084 -3.715) 13.667 22.218 ( 4.403 20.755 2.100) 21.320 22.286 ( -1.965 21.288 0.099) 21.379 22.678 ( 2.872 -19.735 -1.028) 19.970 22.763 ( -5.156 -21.101 -3.802) 22.052 25.143 ( 5.819 0.289 3.430) 6.761 25.171 ( 5.339 -2.376 1.982) 6.171 25.275 ( -7.353 0.060 4.977) 8.879 25.295 ( -7.075 -1.833 4.037) 8.349 ======================= Grid point 147 (49/64) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 0.000 0.000 -7.423) 7.423 0.724 ( 0.000 0.000 7.423) 7.423 1.098 ( 0.000 0.000 -15.147) 15.147 1.098 ( 0.000 0.000 15.147) 15.147 1.516 ( 0.000 0.000 -3.681) 3.681 1.516 ( 0.000 0.000 3.681) 3.681 1.662 ( 0.000 0.000 -6.142) 6.142 1.662 ( 0.000 0.000 6.142) 6.142 1.936 ( 0.000 0.000 -0.837) 0.837 1.936 ( 0.000 0.000 0.837) 0.837 2.380 ( 0.000 0.000 -12.846) 12.846 2.380 ( 0.000 0.000 12.846) 12.846 2.549 ( 0.000 0.000 -1.858) 1.858 2.549 ( 0.000 0.000 1.858) 1.858 2.779 ( 0.000 0.000 -2.700) 2.700 2.779 ( 0.000 0.000 2.700) 2.700 2.786 ( 0.000 0.000 -13.841) 13.841 2.786 ( 0.000 0.000 13.841) 13.841 3.046 ( 0.000 0.000 -5.459) 5.459 3.046 ( 0.000 0.000 5.459) 5.459 3.325 ( 0.000 0.000 -1.916) 1.916 3.325 ( 0.000 0.000 1.916) 1.916 3.802 ( 0.000 0.000 -13.153) 13.153 3.802 ( 0.000 0.000 13.153) 13.153 4.055 ( 0.000 0.000 -12.118) 12.118 4.055 ( 0.000 0.000 12.118) 12.118 4.215 ( 0.000 0.000 -12.144) 12.144 4.215 ( 0.000 0.000 12.144) 12.144 4.656 ( 0.000 0.000 -3.967) 3.967 4.656 ( 0.000 0.000 3.967) 3.967 5.383 ( 0.000 0.000 -9.581) 9.581 5.383 ( 0.000 0.000 9.581) 9.581 5.659 ( 0.000 0.000 -2.141) 2.141 5.659 ( 0.000 0.000 2.141) 2.141 6.057 ( 0.000 0.000 -2.459) 2.459 6.057 ( 0.000 0.000 2.459) 2.459 6.365 ( 0.000 0.000 -1.567) 1.567 6.365 ( 0.000 0.000 1.567) 1.567 6.693 ( 0.000 0.000 -0.666) 0.666 6.693 ( 0.000 0.000 0.666) 0.666 7.081 ( 0.000 0.000 -5.690) 5.690 7.081 ( 0.000 0.000 5.690) 5.690 7.581 ( 0.000 0.000 -16.718) 16.718 7.581 ( 0.000 0.000 16.718) 16.718 8.306 ( 0.000 0.000 -3.047) 3.047 8.306 ( 0.000 0.000 3.047) 3.047 8.732 ( 0.000 0.000 -1.564) 1.564 8.732 ( 0.000 0.000 1.564) 1.564 9.414 ( 0.000 0.000 -3.013) 3.013 9.414 ( 0.000 0.000 3.013) 3.013 9.770 ( 0.000 0.000 -1.087) 1.087 9.770 ( 0.000 0.000 1.087) 1.087 12.062 ( 0.000 0.000 -3.995) 3.995 12.062 ( 0.000 0.000 3.995) 3.995 12.396 ( 0.000 0.000 -0.388) 0.388 12.396 ( 0.000 0.000 0.388) 0.388 14.150 ( 0.000 0.000 -6.535) 6.535 14.150 ( 0.000 0.000 6.535) 6.535 14.940 ( 0.000 0.000 -5.581) 5.581 14.940 ( 0.000 0.000 5.581) 5.581 18.992 ( 0.000 0.000 -0.006) 0.006 18.992 ( 0.000 0.000 0.006) 0.006 20.245 ( 0.000 0.000 -1.240) 1.240 20.245 ( 0.000 0.000 1.240) 1.240 22.277 ( 0.000 0.000 -8.512) 8.512 22.277 ( 0.000 0.000 8.512) 8.512 23.390 ( 0.000 0.000 -15.350) 15.350 23.390 ( 0.000 0.000 15.350) 15.350 25.148 ( 0.000 0.000 -4.538) 4.538 25.148 ( 0.000 0.000 4.538) 4.538 25.929 ( 0.000 0.000 -13.661) 13.661 25.929 ( 0.000 0.000 13.661) 13.661 ======================= Grid point 149 (50/64) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( 0.315 0.000 -6.716) 6.724 0.727 ( 0.315 0.000 6.716) 6.724 1.118 ( 2.617 0.000 -14.553) 14.787 1.118 ( 2.617 0.000 14.553) 14.787 1.525 ( 1.028 0.000 -3.519) 3.666 1.525 ( 1.028 0.000 3.519) 3.666 1.773 ( 9.660 0.000 -3.058) 10.132 1.773 ( 9.660 0.000 3.058) 10.132 1.895 ( -3.767 0.000 -2.324) 4.426 1.895 ( -3.767 0.000 2.324) 4.426 2.329 ( -5.192 0.000 -8.381) 9.859 2.329 ( -5.192 0.000 8.381) 9.859 2.570 ( 2.101 0.000 -4.094) 4.602 2.570 ( 2.101 0.000 4.094) 4.602 2.771 ( -0.513 0.000 -2.189) 2.248 2.771 ( -0.513 0.000 2.189) 2.248 2.866 ( 7.379 0.000 -16.116) 17.725 2.866 ( 7.379 0.000 16.116) 17.725 3.037 ( -0.496 0.000 -6.577) 6.596 3.037 ( -0.496 0.000 6.577) 6.596 3.318 ( -1.112 0.000 -4.187) 4.333 3.318 ( -1.112 0.000 4.187) 4.333 3.772 ( -3.038 0.000 -13.854) 14.183 3.772 ( -3.038 0.000 13.854) 14.183 4.009 ( -0.993 0.000 -11.467) 11.510 4.009 ( -0.993 0.000 11.467) 11.510 4.329 ( 7.662 0.000 -10.200) 12.757 4.329 ( 7.662 0.000 10.200) 12.757 4.651 ( -0.444 0.000 -3.488) 3.516 4.651 ( -0.444 0.000 3.488) 3.516 5.382 ( 0.070 0.000 -8.234) 8.235 5.382 ( 0.070 0.000 8.234) 8.235 5.654 ( -0.541 0.000 -1.980) 2.053 5.654 ( -0.541 0.000 1.980) 2.053 6.068 ( 1.329 0.000 -3.769) 3.997 6.068 ( 1.329 0.000 3.769) 3.997 6.341 ( -2.250 0.000 -2.853) 3.634 6.341 ( -2.250 0.000 2.853) 3.634 6.720 ( 2.144 0.000 -6.538) 6.881 6.720 ( 2.144 0.000 6.538) 6.881 7.072 ( -1.015 0.000 -5.283) 5.380 7.072 ( -1.015 0.000 5.283) 5.380 7.500 ( -7.235 0.000 -12.113) 14.109 7.500 ( -7.235 0.000 12.113) 14.109 8.330 ( 2.368 0.000 -3.187) 3.971 8.330 ( 2.368 0.000 3.187) 3.971 8.712 ( -1.942 0.000 -2.176) 2.917 8.712 ( -1.942 0.000 2.176) 2.917 9.418 ( 0.354 0.000 -2.796) 2.819 9.418 ( 0.354 0.000 2.796) 2.819 9.769 ( -0.134 0.000 -1.043) 1.051 9.769 ( -0.134 0.000 1.043) 1.051 12.107 ( 3.966 0.000 -6.004) 7.196 12.107 ( 3.966 0.000 6.004) 7.196 12.400 ( 0.336 0.000 -0.522) 0.621 12.400 ( 0.336 0.000 0.522) 0.621 14.170 ( 1.788 0.000 -7.150) 7.370 14.170 ( 1.788 0.000 7.150) 7.370 14.948 ( 0.808 0.000 -5.681) 5.739 14.948 ( 0.808 0.000 5.681) 5.739 18.995 ( 0.237 0.000 -0.005) 0.237 18.995 ( 0.237 0.000 0.005) 0.237 20.244 ( -0.162 0.000 -1.116) 1.128 20.244 ( -0.162 0.000 1.116) 1.128 22.222 ( -5.158 0.000 -6.474) 8.277 22.222 ( -5.158 0.000 6.474) 8.277 23.365 ( -2.186 0.000 -14.369) 14.534 23.365 ( -2.186 0.000 14.369) 14.534 25.162 ( 1.453 0.000 -4.238) 4.480 25.162 ( 1.453 0.000 4.238) 4.480 25.822 ( -9.616 0.000 -9.531) 13.539 25.822 ( -9.616 0.000 9.531) 13.539 ======================= Grid point 151 (51/64) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( 0.456 0.000 -4.685) 4.707 0.735 ( 0.456 0.000 4.685) 4.707 1.213 ( 6.668 0.000 -11.100) 12.949 1.213 ( 6.668 0.000 11.100) 12.949 1.557 ( 2.237 0.000 -2.979) 3.726 1.557 ( 2.237 0.000 2.979) 3.726 1.805 ( -4.912 0.000 -2.775) 5.642 1.805 ( -4.912 0.000 2.775) 5.642 1.942 ( 3.463 0.000 -9.860) 10.451 1.942 ( 3.463 0.000 9.860) 10.451 2.225 ( -1.701 0.000 -5.450) 5.710 2.225 ( -1.701 0.000 5.450) 5.710 2.617 ( 1.926 0.000 -7.806) 8.040 2.617 ( 1.926 0.000 7.806) 8.040 2.759 ( -0.609 0.000 -0.793) 1.000 2.759 ( -0.609 0.000 0.793) 1.000 3.038 ( 0.785 0.000 -5.805) 5.858 3.038 ( 0.785 0.000 5.805) 5.858 3.053 ( 10.832 0.000 -16.611) 19.831 3.053 ( 10.832 0.000 16.611) 19.831 3.267 ( -4.104 0.000 -7.131) 8.227 3.267 ( -4.104 0.000 7.131) 8.227 3.680 ( -6.299 0.000 -15.171) 16.427 3.680 ( -6.299 0.000 15.171) 16.427 4.063 ( 6.126 0.000 -8.329) 10.339 4.063 ( 6.126 0.000 8.329) 10.339 4.441 ( 2.722 0.000 -5.453) 6.095 4.441 ( 2.722 0.000 5.453) 6.095 4.642 ( -0.459 0.000 -2.324) 2.369 4.642 ( -0.459 0.000 2.324) 2.369 5.395 ( 1.354 0.000 -5.603) 5.764 5.395 ( 1.354 0.000 5.603) 5.764 5.641 ( -0.661 0.000 -1.451) 1.594 5.641 ( -0.661 0.000 1.451) 1.594 6.117 ( 3.245 0.000 -6.499) 7.264 6.117 ( 3.245 0.000 6.499) 7.264 6.296 ( -1.072 0.000 -2.857) 3.052 6.296 ( -1.072 0.000 2.857) 3.052 6.732 ( -2.529 0.000 -12.547) 12.799 6.732 ( -2.529 0.000 12.547) 12.799 7.035 ( -2.319 0.000 -3.501) 4.199 7.035 ( -2.319 0.000 3.501) 4.199 7.359 ( -5.426 0.000 -2.621) 6.026 7.359 ( -5.426 0.000 2.621) 6.026 8.395 ( 4.062 0.000 -3.473) 5.345 8.395 ( 4.062 0.000 3.473) 5.345 8.657 ( -3.512 0.000 -3.052) 4.653 8.657 ( -3.512 0.000 3.052) 4.653 9.426 ( 0.390 0.000 -2.046) 2.083 9.426 ( 0.390 0.000 2.046) 2.083 9.766 ( -0.144 0.000 -0.812) 0.825 9.766 ( -0.144 0.000 0.812) 0.825 12.190 ( 3.862 0.000 -6.115) 7.232 12.190 ( 3.862 0.000 6.115) 7.232 12.407 ( 0.299 0.000 -0.998) 1.042 12.407 ( 0.299 0.000 0.998) 1.042 14.204 ( 1.309 0.000 -6.321) 6.455 14.204 ( 1.309 0.000 6.321) 6.455 14.971 ( 1.382 0.000 -4.561) 4.766 14.971 ( 1.382 0.000 4.561) 4.766 19.000 ( 0.296 0.000 -0.009) 0.296 19.000 ( 0.296 0.000 0.009) 0.296 20.240 ( -0.202 0.000 -0.771) 0.797 20.240 ( -0.202 0.000 0.771) 0.797 22.102 ( -6.091 0.000 -2.580) 6.615 22.102 ( -6.091 0.000 2.580) 6.615 23.320 ( -2.035 0.000 -10.206) 10.407 23.320 ( -2.035 0.000 10.206) 10.407 25.206 ( 3.018 0.000 -3.553) 4.661 25.206 ( 3.018 0.000 3.553) 4.661 25.608 ( -10.793 0.000 -3.939) 11.489 25.608 ( -10.793 0.000 3.939) 11.489 ======================= Grid point 153 (52/64) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( 0.224 0.000 -1.681) 1.696 0.743 ( 0.224 0.000 1.681) 1.696 1.344 ( 5.024 0.000 -4.974) 7.070 1.344 ( 5.024 0.000 4.974) 7.070 1.612 ( 2.945 0.000 -2.044) 3.585 1.612 ( 2.945 0.000 2.044) 3.585 1.713 ( -3.965 0.000 -2.065) 4.470 1.713 ( -3.965 0.000 2.065) 4.470 1.878 ( -4.939 0.000 -6.736) 8.353 1.878 ( -4.939 0.000 6.736) 8.353 2.302 ( 4.879 0.000 -3.821) 6.198 2.302 ( 4.879 0.000 3.821) 6.198 2.626 ( -0.701 0.000 -6.094) 6.134 2.626 ( -0.701 0.000 6.094) 6.134 2.750 ( -0.270 0.000 -0.203) 0.338 2.750 ( -0.270 0.000 0.203) 0.338 3.077 ( 3.238 0.000 -1.678) 3.648 3.077 ( 3.238 0.000 1.678) 3.648 3.171 ( -4.970 0.000 -5.606) 7.492 3.171 ( -4.970 0.000 5.606) 7.492 3.266 ( 9.459 0.000 -14.027) 16.918 3.266 ( 9.459 0.000 14.027) 16.918 3.533 ( -7.652 0.000 -13.592) 15.598 3.533 ( -7.652 0.000 13.592) 15.598 4.210 ( 6.871 0.000 -3.657) 7.784 4.210 ( 6.871 0.000 3.657) 7.784 4.428 ( -3.097 0.000 -1.401) 3.400 4.428 ( -3.097 0.000 1.401) 3.400 4.635 ( -0.172 0.000 -0.822) 0.840 4.635 ( -0.172 0.000 0.822) 0.840 5.426 ( 1.220 0.000 -2.348) 2.646 5.426 ( 1.220 0.000 2.348) 2.646 5.631 ( -0.289 0.000 -0.541) 0.614 5.631 ( -0.289 0.000 0.541) 0.614 6.144 ( -0.500 0.000 -2.634) 2.681 6.144 ( -0.500 0.000 2.634) 2.681 6.374 ( 9.080 0.000 -8.597) 12.504 6.374 ( 9.080 0.000 8.597) 12.504 6.590 ( -10.744 0.000 -13.594) 17.328 6.590 ( -10.744 0.000 13.594) 17.328 7.010 ( -0.278 0.000 -1.155) 1.188 7.010 ( -0.278 0.000 1.155) 1.188 7.301 ( -1.045 0.000 -0.697) 1.256 7.301 ( -1.045 0.000 0.697) 1.256 8.484 ( 4.756 0.000 -3.658) 6.000 8.484 ( 4.756 0.000 3.658) 6.000 8.577 ( -4.505 0.000 -3.556) 5.739 8.577 ( -4.505 0.000 3.556) 5.739 9.431 ( 0.155 0.000 -0.757) 0.772 9.431 ( 0.155 0.000 0.757) 0.772 9.764 ( -0.055 0.000 -0.313) 0.318 9.764 ( -0.055 0.000 0.313) 0.318 12.245 ( 1.499 0.000 -2.544) 2.953 12.245 ( 1.499 0.000 2.544) 2.953 12.410 ( 0.054 0.000 -0.685) 0.687 12.410 ( 0.054 0.000 0.685) 0.687 14.219 ( 0.303 0.000 -2.491) 2.509 14.219 ( 0.303 0.000 2.491) 2.509 14.994 ( 0.715 0.000 -1.710) 1.853 14.994 ( 0.715 0.000 1.710) 1.853 19.005 ( 0.132 0.000 -0.005) 0.132 19.005 ( 0.132 0.000 0.005) 0.132 20.237 ( -0.090 0.000 -0.275) 0.289 20.237 ( -0.090 0.000 0.275) 0.289 22.011 ( -2.544 0.000 -0.463) 2.586 22.011 ( -2.544 0.000 0.463) 2.586 23.292 ( -0.736 0.000 -3.599) 3.674 23.292 ( -0.736 0.000 3.599) 3.674 25.283 ( 4.756 0.000 -2.622) 5.431 25.283 ( 4.756 0.000 2.622) 5.431 25.422 ( -7.612 0.000 -2.120) 7.901 25.422 ( -7.612 0.000 2.120) 7.901 ======================= Grid point 161 (53/64) ======================= q-point: ( 0.00 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( 0.000 -2.560 -12.950) 13.201 1.066 ( 0.000 -2.560 12.950) 13.201 1.275 ( 0.000 28.144 -1.892) 28.208 1.275 ( 0.000 28.144 1.892) 28.208 1.537 ( 0.000 10.056 -5.478) 11.451 1.537 ( 0.000 10.056 5.478) 11.451 1.748 ( 0.000 7.107 -3.956) 8.134 1.748 ( 0.000 7.107 3.956) 8.134 2.016 ( 0.000 9.780 -0.345) 9.786 2.016 ( 0.000 9.780 0.345) 9.786 2.360 ( 0.000 -0.740 -12.490) 12.512 2.360 ( 0.000 -0.740 12.490) 12.512 2.540 ( 0.000 -0.789 -1.948) 2.102 2.540 ( 0.000 -0.789 1.948) 2.102 2.783 ( 0.000 0.185 -12.517) 12.519 2.783 ( 0.000 0.185 12.517) 12.519 2.932 ( 0.000 8.533 -0.131) 8.534 2.932 ( 0.000 8.533 0.131) 8.534 3.029 ( 0.000 -0.499 -4.830) 4.856 3.029 ( 0.000 -0.499 4.830) 4.856 3.334 ( 0.000 3.317 -3.666) 4.944 3.334 ( 0.000 3.317 3.666) 4.944 3.766 ( 0.000 -3.498 -6.720) 7.576 3.766 ( 0.000 -3.498 6.720) 7.576 3.994 ( 0.000 -3.764 -1.000) 3.895 3.994 ( 0.000 -3.764 1.000) 3.895 4.217 ( 0.000 1.007 -9.071) 9.127 4.217 ( 0.000 1.007 9.071) 9.127 4.709 ( 0.000 2.760 -1.031) 2.946 4.709 ( 0.000 2.760 1.031) 2.946 5.464 ( 0.000 7.424 -7.751) 10.733 5.464 ( 0.000 7.424 7.751) 10.733 5.497 ( 0.000 -13.804 -1.502) 13.886 5.497 ( 0.000 -13.804 1.502) 13.886 6.116 ( 0.000 3.555 -2.614) 4.413 6.116 ( 0.000 3.555 2.614) 4.413 6.354 ( 0.000 -1.026 -1.312) 1.665 6.354 ( 0.000 -1.026 1.312) 1.665 6.658 ( 0.000 -3.549 -0.542) 3.590 6.658 ( 0.000 -3.549 0.542) 3.590 7.063 ( 0.000 -1.616 -5.331) 5.570 7.063 ( 0.000 -1.616 5.331) 5.570 7.325 ( 0.000 -17.876 -6.663) 19.078 7.325 ( 0.000 -17.876 6.663) 19.078 8.412 ( 0.000 5.808 -4.521) 7.360 8.412 ( 0.000 5.808 4.521) 7.360 8.752 ( 0.000 1.244 -3.761) 3.962 8.752 ( 0.000 1.244 3.761) 3.962 9.489 ( 0.000 6.310 -4.546) 7.777 9.489 ( 0.000 6.310 4.546) 7.777 9.803 ( 0.000 3.134 -1.214) 3.361 9.803 ( 0.000 3.134 1.214) 3.361 12.046 ( 0.000 -1.397 -4.035) 4.270 12.046 ( 0.000 -1.397 4.035) 4.270 12.397 ( 0.000 0.102 -0.401) 0.414 12.397 ( 0.000 0.102 0.401) 0.414 14.154 ( 0.000 0.449 -6.278) 6.294 14.154 ( 0.000 0.449 6.278) 6.294 14.868 ( 0.000 -6.258 -4.687) 7.819 14.868 ( 0.000 -6.258 4.687) 7.819 19.219 ( 0.000 20.417 -5.113) 21.048 19.219 ( 0.000 20.417 5.113) 21.048 20.409 ( 0.000 15.273 -1.047) 15.309 20.409 ( 0.000 15.273 1.047) 15.309 22.231 ( 0.000 -4.362 -8.382) 9.448 22.231 ( 0.000 -4.362 8.382) 9.448 23.306 ( 0.000 -7.970 -15.319) 17.268 23.306 ( 0.000 -7.970 15.319) 17.268 25.124 ( 0.000 -2.247 -4.252) 4.809 25.124 ( 0.000 -2.247 4.252) 4.809 25.873 ( 0.000 -4.801 -10.529) 11.572 25.873 ( 0.000 -4.801 10.529) 11.572 ======================= Grid point 163 (54/64) ======================= q-point: ( 0.14 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( 2.041 -1.009 -12.448) 12.655 1.078 ( 2.041 -1.009 12.448) 12.655 1.291 ( 1.205 29.733 -1.493) 29.795 1.291 ( 1.205 29.733 1.493) 29.795 1.591 ( 3.914 9.270 -4.366) 10.968 1.591 ( 3.914 9.270 4.366) 10.968 1.785 ( 3.609 4.083 -1.593) 5.677 1.785 ( 3.609 4.083 1.593) 5.677 1.998 ( -0.904 10.534 -2.273) 10.814 1.998 ( -0.904 10.534 2.273) 10.814 2.313 ( -4.942 -0.573 -8.472) 9.824 2.313 ( -4.942 -0.573 8.472) 9.824 2.557 ( 1.649 -1.105 -3.975) 4.443 2.557 ( 1.649 -1.105 3.975) 4.443 2.844 ( 5.358 0.536 -10.470) 11.774 2.844 ( 5.358 0.536 10.470) 11.774 2.951 ( 1.919 9.834 -4.400) 10.943 2.951 ( 1.919 9.834 4.400) 10.943 3.018 ( -0.435 -1.393 -6.959) 7.110 3.018 ( -0.435 -1.393 6.959) 7.110 3.316 ( -2.090 2.060 -4.280) 5.189 3.316 ( -2.090 2.060 4.280) 5.189 3.752 ( -1.767 -1.951 -8.678) 9.069 3.752 ( -1.767 -1.951 8.678) 9.069 3.985 ( 0.478 -2.044 -4.040) 4.553 3.985 ( 0.478 -2.044 4.040) 4.553 4.265 ( 3.473 -2.860 -5.568) 7.158 4.265 ( 3.473 -2.860 5.568) 7.158 4.727 ( 1.571 3.993 -3.092) 5.289 4.727 ( 1.571 3.993 3.092) 5.289 5.449 ( -0.879 -0.137 -3.921) 4.021 5.449 ( -0.879 -0.137 3.921) 4.021 5.507 ( 0.645 -6.124 -1.532) 6.346 5.507 ( 0.645 -6.124 1.532) 6.346 6.122 ( 0.790 3.182 -3.846) 5.054 6.122 ( 0.790 3.182 3.846) 5.054 6.332 ( -2.036 -0.780 -2.841) 3.581 6.332 ( -2.036 -0.780 2.841) 3.581 6.686 ( 2.146 -3.589 -6.975) 8.132 6.686 ( 2.146 -3.589 6.975) 8.132 7.052 ( -1.278 -1.905 -4.542) 5.088 7.052 ( -1.278 -1.905 4.542) 5.088 7.282 ( -3.710 -15.476 -4.034) 16.418 7.282 ( -3.710 -15.476 4.034) 16.418 8.422 ( 1.172 5.452 -4.141) 6.946 8.422 ( 1.172 5.452 4.141) 6.946 8.732 ( -1.906 1.364 -3.549) 4.253 8.732 ( -1.906 1.364 3.549) 4.253 9.486 ( -0.224 5.903 -3.846) 7.049 9.486 ( -0.224 5.903 3.846) 7.049 9.801 ( -0.211 3.001 -1.243) 3.255 9.801 ( -0.211 3.001 1.243) 3.255 12.091 ( 4.061 -1.378 -5.433) 6.922 12.091 ( 4.061 -1.378 5.433) 6.922 12.399 ( 0.120 -0.100 -0.504) 0.528 12.399 ( 0.120 -0.100 0.504) 0.528 14.176 ( 1.934 0.554 -6.728) 7.023 14.176 ( 1.934 0.554 6.728) 7.023 14.872 ( 0.386 -6.675 -4.833) 8.250 14.872 ( 0.386 -6.675 4.833) 8.250 19.218 ( -0.065 20.282 -4.528) 20.781 19.218 ( -0.065 20.282 4.528) 20.781 20.406 ( -0.308 14.989 -1.037) 15.028 20.406 ( -0.308 14.989 1.037) 15.028 22.182 ( -4.656 -3.733 -6.581) 8.884 22.182 ( -4.656 -3.733 6.581) 8.884 23.286 ( -1.770 -7.588 -14.231) 16.225 23.286 ( -1.770 -7.588 14.231) 16.225 25.139 ( 1.473 -2.237 -3.989) 4.805 25.139 ( 1.473 -2.237 3.989) 4.805 25.779 ( -8.559 -3.725 -7.518) 11.986 25.779 ( -8.559 -3.725 7.518) 11.986 ======================= Grid point 165 (55/64) ======================= q-point: ( 0.29 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 5.637 3.081 -8.910) 10.985 1.158 ( 5.637 3.081 8.910) 10.985 1.313 ( 0.917 27.347 -0.541) 27.368 1.313 ( 0.917 27.347 0.541) 27.368 1.651 ( 2.454 8.918 -4.072) 10.106 1.651 ( 2.454 8.918 4.072) 10.106 1.822 ( -1.248 6.360 -4.177) 7.710 1.822 ( -1.248 6.360 4.177) 7.710 2.020 ( 0.552 7.663 -7.688) 10.869 2.020 ( 0.552 7.663 7.688) 10.869 2.208 ( -1.785 -0.826 -5.319) 5.671 2.208 ( -1.785 -0.826 5.319) 5.671 2.598 ( 1.980 -1.553 -7.328) 7.748 2.598 ( 1.980 -1.553 7.328) 7.748 2.902 ( -0.228 8.316 -2.996) 8.843 2.902 ( -0.228 8.316 2.996) 8.843 3.005 ( 2.320 -1.092 -6.263) 6.768 3.005 ( 2.320 -1.092 6.263) 6.768 3.087 ( 8.865 3.142 -14.476) 17.263 3.087 ( 8.865 3.142 14.476) 17.263 3.248 ( -4.555 0.231 -6.381) 7.844 3.248 ( -4.555 0.231 6.381) 7.844 3.680 ( -5.662 0.010 -11.988) 13.258 3.680 ( -5.662 0.010 11.988) 13.258 4.051 ( 6.147 -1.756 -4.597) 7.874 4.051 ( 6.147 -1.756 4.597) 7.874 4.314 ( 1.104 -6.103 -2.440) 6.665 4.314 ( 1.104 -6.103 2.440) 6.665 4.751 ( 0.285 5.382 -4.036) 6.733 4.751 ( 0.285 5.382 4.036) 6.733 5.444 ( 0.473 -7.996 -1.795) 8.209 5.444 ( 0.473 -7.996 1.795) 8.209 5.523 ( 1.061 2.305 -2.726) 3.724 5.523 ( 1.061 2.305 2.726) 3.724 6.153 ( 2.000 1.989 -5.961) 6.595 6.153 ( 2.000 1.989 5.961) 6.595 6.292 ( -0.921 -0.456 -2.593) 2.789 6.292 ( -0.921 -0.456 2.593) 2.789 6.694 ( -2.807 -3.971 -12.966) 13.848 6.694 ( -2.807 -3.971 12.966) 13.848 7.014 ( -1.852 -1.940 -2.419) 3.612 7.014 ( -1.852 -1.940 2.419) 3.612 7.217 ( -2.128 -10.501 -1.654) 10.841 7.217 ( -2.128 -10.501 1.654) 10.841 8.461 ( 2.755 4.375 -3.643) 6.325 8.461 ( 2.755 4.375 3.643) 6.325 8.681 ( -3.196 1.809 -3.411) 5.012 8.681 ( -3.196 1.809 3.411) 5.012 9.483 ( -0.097 5.192 -2.434) 5.735 9.483 ( -0.097 5.192 2.434) 5.735 9.796 ( -0.269 2.688 -1.003) 2.881 9.796 ( -0.269 2.688 1.003) 2.881 12.179 ( 4.203 -0.993 -5.569) 7.047 12.179 ( 4.203 -0.993 5.569) 7.047 12.400 ( -0.038 -0.638 -0.876) 1.084 12.400 ( -0.038 -0.638 0.876) 1.084 14.215 ( 1.684 1.088 -5.985) 6.312 14.215 ( 1.684 1.088 5.985) 6.312 14.885 ( 0.870 -7.670 -3.995) 8.692 14.885 ( 0.870 -7.670 3.995) 8.692 19.217 ( -0.089 19.952 -3.007) 20.177 19.217 ( -0.089 19.952 3.007) 20.177 20.398 ( -0.365 14.375 -0.848) 14.404 20.398 ( -0.365 14.375 0.848) 14.404 22.073 ( -5.522 -2.385 -2.986) 6.716 22.073 ( -5.522 -2.385 2.986) 6.716 23.249 ( -1.704 -6.969 -10.071) 12.365 23.249 ( -1.704 -6.969 10.071) 12.365 25.184 ( 3.144 -2.102 -3.365) 5.062 25.184 ( 3.144 -2.102 3.365) 5.062 25.583 ( -10.151 -2.196 -3.305) 10.899 25.583 ( -10.151 -2.196 3.305) 10.899 ======================= Grid point 167 (56/64) ======================= q-point: ( 0.43 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( 3.351 20.181 -3.168) 20.701 1.261 ( 3.351 20.181 3.168) 20.701 1.329 ( 0.731 8.549 -2.249) 8.870 1.329 ( 0.731 8.549 2.249) 8.870 1.706 ( 3.300 8.343 -3.581) 9.660 1.706 ( 3.300 8.343 3.581) 9.660 1.772 ( -3.070 10.295 -4.336) 11.585 1.772 ( -3.070 10.295 4.336) 11.585 1.933 ( -4.993 5.885 -4.910) 9.147 1.933 ( -4.993 5.885 4.910) 9.147 2.291 ( 5.054 -0.359 -3.600) 6.215 2.291 ( 5.054 -0.359 3.600) 6.215 2.612 ( -0.532 -1.243 -5.909) 6.062 2.612 ( -0.532 -1.243 5.909) 6.062 2.889 ( -0.447 8.510 -1.006) 8.581 2.889 ( -0.447 8.510 1.006) 8.581 3.057 ( 3.343 -0.545 -1.130) 3.571 3.057 ( 3.343 -0.545 1.130) 3.571 3.143 ( -4.933 0.162 -3.418) 6.004 3.143 ( -4.933 0.162 3.418) 6.004 3.293 ( 9.573 2.313 -11.988) 15.515 3.293 ( 9.573 2.313 11.988) 15.515 3.538 ( -7.894 0.413 -12.028) 14.392 3.538 ( -7.894 0.413 12.028) 14.392 4.192 ( 6.748 -5.272 -2.889) 9.037 4.192 ( 6.748 -5.272 2.889) 9.037 4.302 ( -2.360 -3.191 -2.552) 4.718 4.302 ( -2.360 -3.191 2.552) 4.718 4.734 ( -1.277 4.750 -1.680) 5.197 4.734 ( -1.277 4.750 1.680) 5.197 5.459 ( 0.617 -14.344 -0.872) 14.384 5.459 ( 0.617 -14.344 0.872) 14.384 5.546 ( 0.947 9.741 -1.729) 9.938 5.546 ( 0.947 9.741 1.729) 9.938 6.158 ( -0.984 0.747 -2.226) 2.546 6.158 ( -0.984 0.747 2.226) 2.546 6.363 ( 7.844 -1.398 -8.177) 11.417 6.363 ( 7.844 -1.398 8.177) 11.417 6.560 ( -9.495 -3.002 -12.786) 16.207 6.560 ( -9.495 -3.002 12.786) 16.207 7.002 ( 0.177 -0.645 -1.049) 1.244 7.002 ( 0.177 -0.645 1.049) 1.244 7.197 ( -0.326 -8.399 -1.654) 8.566 7.197 ( -0.326 -8.399 1.654) 8.566 8.526 ( 3.507 2.794 -3.247) 5.536 8.526 ( 3.507 2.794 3.247) 5.536 8.611 ( -3.587 2.896 -3.216) 5.621 8.611 ( -3.587 2.896 3.216) 5.621 9.482 ( -0.006 4.778 -0.837) 4.851 9.482 ( -0.006 4.778 0.837) 4.851 9.792 ( -0.118 2.422 -0.384) 2.455 9.792 ( -0.118 2.422 0.384) 2.455 12.241 ( 1.743 -0.343 -2.447) 3.024 12.241 ( 1.743 -0.343 2.447) 3.024 12.397 ( -0.163 -1.259 -0.645) 1.424 12.397 ( -0.163 -1.259 0.645) 1.424 14.237 ( 0.504 1.722 -2.404) 3.000 14.237 ( 0.504 1.722 2.404) 3.000 14.900 ( 0.513 -8.461 -1.519) 8.612 14.900 ( 0.513 -8.461 1.519) 8.612 19.215 ( -0.042 19.661 -1.035) 19.688 19.215 ( -0.042 19.661 1.035) 19.688 20.393 ( -0.156 13.907 -0.336) 13.912 20.393 ( -0.156 13.907 0.336) 13.912 21.991 ( -2.323 -1.413 -0.649) 2.795 21.991 ( -2.323 -1.413 0.649) 2.795 23.225 ( -0.632 -6.641 -3.562) 7.563 23.225 ( -0.632 -6.641 3.562) 7.563 25.265 ( 4.986 -1.757 -2.496) 5.846 25.265 ( 4.986 -1.757 2.496) 5.846 25.404 ( -7.620 -1.720 -1.965) 8.055 25.404 ( -7.620 -1.720 1.965) 8.055 ======================= Grid point 175 (57/64) ======================= q-point: ( 0.00 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( 0.000 -3.018 -7.467) 8.054 1.006 ( 0.000 -3.018 7.467) 8.054 1.408 ( 0.000 0.504 -0.482) 0.697 1.408 ( 0.000 0.504 0.482) 0.697 1.856 ( 0.000 6.753 -1.779) 6.984 1.856 ( 0.000 6.753 1.779) 6.984 1.916 ( 0.000 9.551 -0.457) 9.562 1.916 ( 0.000 9.551 0.457) 9.562 2.332 ( 0.000 2.666 -10.750) 11.075 2.332 ( 0.000 2.666 10.750) 11.075 2.507 ( 0.000 23.772 -6.609) 24.673 2.507 ( 0.000 23.772 6.609) 24.673 2.524 ( 0.000 -0.557 -1.070) 1.206 2.524 ( 0.000 -0.557 1.070) 1.206 2.800 ( 0.000 1.342 -6.280) 6.422 2.800 ( 0.000 1.342 6.280) 6.422 2.930 ( 0.000 1.540 -1.372) 2.063 2.930 ( 0.000 1.540 1.372) 2.063 3.061 ( 0.000 0.645 -3.475) 3.534 3.061 ( 0.000 0.645 3.475) 3.534 3.557 ( 0.000 15.240 -4.986) 16.035 3.557 ( 0.000 15.240 4.986) 16.035 3.683 ( 0.000 -3.884 -1.950) 4.346 3.683 ( 0.000 -3.884 1.950) 4.346 3.978 ( 0.000 2.555 -4.423) 5.108 3.978 ( 0.000 2.555 4.423) 5.108 4.261 ( 0.000 3.720 -7.545) 8.412 4.261 ( 0.000 3.720 7.545) 8.412 4.707 ( 0.000 -3.249 -5.242) 6.168 4.707 ( 0.000 -3.249 5.242) 6.168 5.154 ( 0.000 -19.440 -0.984) 19.465 5.154 ( 0.000 -19.440 0.984) 19.465 5.643 ( 0.000 8.793 -5.529) 10.387 5.643 ( 0.000 8.793 5.529) 10.387 6.144 ( 0.000 -1.166 -1.166) 1.649 6.144 ( 0.000 -1.166 1.166) 1.649 6.332 ( 0.000 -0.762 -0.718) 1.047 6.332 ( 0.000 -0.762 0.718) 1.047 6.561 ( 0.000 -5.099 -0.520) 5.126 6.561 ( 0.000 -5.099 0.520) 5.126 7.022 ( 0.000 -2.358 -4.559) 5.133 7.022 ( 0.000 -2.358 4.559) 5.133 7.049 ( 0.000 -8.370 -0.717) 8.400 7.049 ( 0.000 -8.370 0.717) 8.400 8.483 ( 0.000 1.748 -2.179) 2.793 8.483 ( 0.000 1.748 2.179) 2.793 8.758 ( 0.000 -0.671 -4.179) 4.233 8.758 ( 0.000 -0.671 4.179) 4.233 9.611 ( 0.000 4.908 -4.430) 6.612 9.611 ( 0.000 4.908 4.430) 6.612 9.882 ( 0.000 4.126 -1.599) 4.425 9.882 ( 0.000 4.126 1.599) 4.425 12.014 ( 0.000 -1.531 -3.327) 3.663 12.014 ( 0.000 -1.531 3.327) 3.663 12.399 ( 0.000 0.105 -0.350) 0.365 12.399 ( 0.000 0.105 0.350) 0.365 14.165 ( 0.000 0.535 -4.948) 4.977 14.165 ( 0.000 0.535 4.948) 4.977 14.733 ( 0.000 -6.226 -3.253) 7.025 14.733 ( 0.000 -6.226 3.253) 7.025 19.695 ( 0.000 23.739 -10.748) 26.059 19.695 ( 0.000 23.739 10.748) 26.059 20.794 ( 0.000 20.858 -0.950) 20.880 20.794 ( 0.000 20.858 0.950) 20.880 22.115 ( 0.000 -6.571 -7.133) 9.698 22.115 ( 0.000 -6.571 7.133) 9.698 23.095 ( 0.000 -11.977 -13.283) 17.885 23.095 ( 0.000 -11.977 13.283) 17.885 25.066 ( 0.000 -3.136 -3.216) 4.492 25.066 ( 0.000 -3.136 3.216) 4.492 25.773 ( 0.000 -4.330 -5.366) 6.895 25.773 ( 0.000 -4.330 5.366) 6.895 ======================= Grid point 177 (58/64) ======================= q-point: ( 0.14 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( 5.281 0.077 -7.584) 9.242 1.061 ( 5.281 0.077 7.584) 9.242 1.457 ( 4.375 -1.202 -2.319) 5.095 1.457 ( 4.375 -1.202 2.319) 5.095 1.827 ( -3.290 8.157 -2.793) 9.229 1.827 ( -3.290 8.157 2.793) 9.229 1.954 ( 4.317 6.414 -1.984) 7.982 1.954 ( 4.317 6.414 1.984) 7.982 2.303 ( -3.171 2.325 -7.464) 8.436 2.303 ( -3.171 2.325 7.464) 8.436 2.468 ( -3.475 17.629 -5.822) 18.888 2.468 ( -3.475 17.629 5.822) 18.888 2.548 ( 2.022 5.801 -1.170) 6.254 2.548 ( 2.022 5.801 1.170) 6.254 2.849 ( 5.216 1.518 -5.705) 7.877 2.849 ( 5.216 1.518 5.705) 7.877 2.973 ( 3.415 2.109 -5.549) 6.848 2.973 ( 3.415 2.109 5.549) 6.848 3.058 ( 0.297 1.405 -3.780) 4.044 3.058 ( 0.297 1.405 3.780) 4.044 3.520 ( -3.490 15.253 -5.114) 16.461 3.520 ( -3.490 15.253 5.114) 16.461 3.699 ( 0.926 -3.112 -3.242) 4.588 3.699 ( 0.926 -3.112 3.242) 4.588 3.973 ( -0.150 1.851 -4.279) 4.665 3.973 ( -0.150 1.851 4.279) 4.665 4.258 ( -0.071 1.794 -7.080) 7.304 4.258 ( -0.071 1.794 7.080) 7.304 4.748 ( 3.483 -2.073 -7.237) 8.295 4.748 ( 3.483 -2.073 7.237) 8.295 5.134 ( -1.904 -19.431 -0.907) 19.545 5.134 ( -1.904 -19.431 0.907) 19.545 5.663 ( 2.120 9.507 -4.774) 10.847 5.663 ( 2.120 9.507 4.774) 10.847 6.142 ( 0.055 -1.503 -3.383) 3.702 6.142 ( 0.055 -1.503 3.383) 3.702 6.319 ( -1.337 -0.139 -2.921) 3.215 6.319 ( -1.337 -0.139 2.921) 3.215 6.581 ( 1.428 -5.906 -6.182) 8.669 6.581 ( 1.428 -5.906 6.182) 8.669 6.996 ( -2.086 -3.657 -2.305) 4.800 6.996 ( -2.086 -3.657 2.305) 4.800 7.052 ( 0.143 -6.061 -3.383) 6.943 7.052 ( 0.143 -6.061 3.383) 6.943 8.493 ( 1.022 1.853 -2.188) 3.044 8.493 ( 1.022 1.853 2.188) 3.044 8.743 ( -1.410 -0.378 -3.846) 4.114 8.743 ( -1.410 -0.378 3.846) 4.114 9.608 ( -0.241 5.287 -3.907) 6.578 9.608 ( -0.241 5.287 3.907) 6.578 9.874 ( -0.817 3.656 -2.046) 4.269 9.874 ( -0.817 3.656 2.046) 4.269 12.059 ( 4.130 -1.606 -3.867) 5.881 12.059 ( 4.130 -1.606 3.867) 5.881 12.396 ( -0.360 -0.139 -0.437) 0.583 12.396 ( -0.360 -0.139 0.437) 0.583 14.190 ( 2.340 0.730 -5.239) 5.784 14.190 ( 2.340 0.730 5.239) 5.784 14.726 ( -0.646 -6.762 -3.563) 7.671 14.726 ( -0.646 -6.762 3.563) 7.671 19.700 ( 0.453 24.522 -9.893) 26.446 19.700 ( 0.453 24.522 9.893) 26.446 20.770 ( -2.269 18.674 -2.562) 18.985 20.770 ( -2.269 18.674 2.562) 18.985 22.094 ( -1.946 -3.944 -6.412) 7.776 22.094 ( -1.946 -3.944 6.412) 7.776 23.079 ( -1.483 -12.197 -12.483) 17.516 23.079 ( -1.483 -12.197 12.483) 17.516 25.081 ( 1.550 -3.098 -3.043) 4.611 25.081 ( 1.550 -3.098 3.043) 4.611 25.700 ( -6.826 -3.475 -4.029) 8.654 25.700 ( -6.826 -3.475 4.029) 8.654 ======================= Grid point 179 (59/64) ======================= q-point: ( 0.29 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( 8.037 3.929 -6.046) 10.798 1.198 ( 8.037 3.929 6.046) 10.798 1.548 ( 3.689 0.056 -2.597) 4.512 1.548 ( 3.689 0.056 2.597) 4.512 1.748 ( -3.477 4.180 -2.919) 6.171 1.748 ( -3.477 4.180 2.919) 6.171 2.061 ( 3.861 6.459 -4.707) 8.876 2.061 ( 3.861 6.459 4.707) 8.876 2.200 ( -4.785 0.279 -2.582) 5.445 2.200 ( -4.785 0.279 2.582) 5.445 2.417 ( -1.596 16.839 -4.374) 17.471 2.417 ( -1.596 16.839 4.374) 17.471 2.595 ( 2.590 6.455 -2.601) 7.426 2.595 ( 2.590 6.455 2.601) 7.426 2.931 ( 0.513 0.306 -4.442) 4.482 2.931 ( 0.513 0.306 4.442) 4.482 3.040 ( 4.022 5.736 -8.013) 10.643 3.040 ( 4.022 5.736 8.013) 10.643 3.128 ( 7.345 1.807 -3.817) 8.472 3.128 ( 7.345 1.807 3.817) 8.472 3.436 ( -4.415 15.269 -5.204) 16.725 3.436 ( -4.415 15.269 5.204) 16.725 3.679 ( -3.693 -0.122 -5.802) 6.878 3.679 ( -3.693 -0.122 5.802) 6.878 3.990 ( 1.878 -3.193 -1.904) 4.165 3.990 ( 1.878 -3.193 1.904) 4.165 4.276 ( 2.344 1.334 -5.304) 5.950 4.276 ( 2.344 1.334 5.304) 5.950 4.804 ( 1.130 -0.192 -6.888) 6.983 4.804 ( 1.130 -0.192 6.888) 6.983 5.091 ( -1.960 -20.706 -1.333) 20.841 5.091 ( -1.960 -20.706 1.333) 20.841 5.725 ( 3.979 11.318 -4.352) 12.762 5.725 ( 3.979 11.318 4.352) 12.762 6.158 ( 1.524 -1.741 -6.266) 6.680 6.158 ( 1.524 -1.741 6.266) 6.680 6.284 ( -1.571 0.175 -3.717) 4.039 6.284 ( -1.571 0.175 3.717) 4.039 6.577 ( -2.749 -6.811 -10.819) 13.077 6.577 ( -2.749 -6.811 10.819) 13.077 6.967 ( -0.226 -2.437 -1.683) 2.971 6.967 ( -0.226 -2.437 1.683) 2.971 7.051 ( -0.295 -5.297 -4.507) 6.961 7.051 ( -0.295 -5.297 4.507) 6.961 8.524 ( 2.092 1.904 -2.201) 3.585 8.524 ( 2.092 1.904 2.201) 3.585 8.705 ( -2.336 0.314 -3.179) 3.957 8.705 ( -2.336 0.314 3.179) 3.957 9.605 ( -0.054 6.122 -2.664) 6.677 9.605 ( -0.054 6.122 2.664) 6.677 9.854 ( -1.038 2.530 -2.000) 3.388 9.854 ( -1.038 2.530 2.000) 3.388 12.155 ( 4.951 -1.282 -3.979) 6.480 12.155 ( 4.951 -1.282 3.979) 6.480 12.384 ( -0.918 -0.862 -0.762) 1.471 12.384 ( -0.918 -0.862 0.762) 1.471 14.245 ( 2.786 1.707 -4.967) 5.945 14.245 ( 2.786 1.707 4.967) 5.945 14.711 ( -0.727 -8.376 -3.513) 9.112 14.711 ( -0.727 -8.376 3.513) 9.112 19.711 ( 0.549 26.407 -7.192) 27.375 19.711 ( 0.549 26.407 7.192) 27.375 20.717 ( -2.780 13.821 -3.242) 14.465 20.717 ( -2.780 13.821 3.242) 14.465 22.048 ( -2.410 1.593 -4.252) 5.140 22.048 ( -2.410 1.593 4.252) 5.140 23.046 ( -1.574 -12.799 -9.159) 15.817 23.046 ( -1.574 -12.799 9.159) 15.817 25.130 ( 3.488 -2.859 -2.595) 5.203 25.130 ( 3.488 -2.859 2.595) 5.203 25.535 ( -9.129 -2.259 -2.040) 9.623 25.535 ( -9.129 -2.259 2.040) 9.623 ======================= Grid point 181 (60/64) ======================= q-point: ( 0.43 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( 6.188 5.535 -2.891) 8.791 1.351 ( 6.188 5.535 2.891) 8.791 1.549 ( -2.977 4.584 -0.547) 5.493 1.549 ( -2.977 4.584 0.547) 5.493 1.752 ( 3.518 0.255 -1.007) 3.668 1.752 ( 3.518 0.255 1.007) 3.668 1.973 ( -6.978 3.144 -3.035) 8.233 1.973 ( -6.978 3.144 3.035) 8.233 2.267 ( 6.621 3.289 -4.203) 8.504 2.267 ( 6.621 3.289 4.203) 8.504 2.373 ( -3.554 12.456 -5.028) 13.895 2.373 ( -3.554 12.456 5.028) 13.895 2.640 ( 1.533 8.761 -1.841) 9.083 2.640 ( 1.533 8.761 1.841) 9.083 2.909 ( -1.262 -2.818 -1.742) 3.545 2.909 ( -1.262 -2.818 1.742) 3.545 3.104 ( 1.880 11.776 -1.858) 12.069 3.104 ( 1.880 11.776 1.858) 12.069 3.277 ( 3.808 4.955 -3.501) 7.163 3.277 ( 3.808 4.955 3.501) 7.163 3.399 ( 3.931 10.209 -8.977) 14.151 3.399 ( 3.931 10.209 8.977) 14.151 3.555 ( -8.317 2.208 -8.466) 12.072 3.555 ( -8.317 2.208 8.466) 12.072 4.024 ( 0.990 -8.355 -0.182) 8.416 4.024 ( 0.990 -8.355 0.182) 8.416 4.344 ( 3.295 3.899 -1.854) 5.431 4.344 ( 3.295 3.899 1.854) 5.431 4.782 ( -2.179 0.190 -2.651) 3.437 4.782 ( -2.179 0.190 2.651) 3.437 5.071 ( -0.216 -22.285 -0.686) 22.297 5.071 ( -0.216 -22.285 0.686) 22.297 5.800 ( 2.728 13.500 -2.688) 14.033 5.800 ( 2.728 13.500 2.688) 14.033 6.165 ( -1.046 0.093 -2.905) 3.089 6.165 ( -1.046 0.093 2.905) 3.089 6.313 ( 4.814 -3.281 -6.008) 8.368 6.313 ( 4.814 -3.281 6.008) 8.368 6.474 ( -6.569 -5.273 -9.921) 13.014 6.474 ( -6.569 -5.273 9.921) 13.014 6.984 ( 1.235 -1.356 -1.836) 2.595 6.984 ( 1.235 -1.356 1.836) 2.595 7.041 ( -0.653 -5.879 -3.110) 6.683 7.041 ( -0.653 -5.879 3.110) 6.683 8.570 ( 2.076 1.603 -1.742) 3.148 8.570 ( 2.076 1.603 1.742) 3.148 8.658 ( -2.108 1.096 -2.058) 3.143 8.658 ( -2.108 1.096 2.058) 3.143 9.605 ( 0.048 6.847 -0.970) 6.915 9.605 ( 0.048 6.847 0.970) 6.915 9.838 ( -0.475 1.516 -0.840) 1.797 9.838 ( -0.475 1.516 0.840) 1.797 12.235 ( 2.620 -0.157 -2.112) 3.369 12.235 ( 2.620 -0.157 2.112) 3.369 12.362 ( -1.019 -2.078 -0.800) 2.449 12.362 ( -1.019 -2.078 0.800) 2.449 14.286 ( 1.176 3.143 -2.212) 4.019 14.286 ( 1.176 3.143 2.212) 4.019 14.700 ( -0.284 -10.191 -1.597) 10.320 14.700 ( -0.284 -10.191 1.597) 10.320 19.719 ( 0.238 28.057 -2.672) 28.185 19.719 ( 0.238 28.057 2.672) 28.185 20.675 ( -1.214 9.967 -1.498) 10.152 20.675 ( -1.214 9.967 1.498) 10.152 22.012 ( -1.054 5.624 -1.426) 5.897 22.012 ( -1.054 5.624 1.426) 5.897 23.024 ( -0.620 -13.329 -3.342) 13.755 23.024 ( -0.620 -13.329 3.342) 13.755 25.221 ( 5.622 -2.301 -1.950) 6.380 25.221 ( 5.622 -2.301 1.950) 6.380 25.363 ( -7.855 -2.061 -1.480) 8.255 25.363 ( -7.855 -2.061 1.480) 8.255 ======================= Grid point 189 (61/64) ======================= q-point: ( 0.00 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( 0.000 -1.463 -2.167) 2.615 0.957 ( 0.000 -1.463 2.167) 2.615 1.418 ( 0.000 0.354 -0.497) 0.610 1.418 ( 0.000 0.354 0.497) 0.610 1.919 ( 0.000 1.108 -0.068) 1.110 1.919 ( 0.000 1.108 0.068) 1.110 2.088 ( 0.000 5.901 -1.172) 6.017 2.088 ( 0.000 5.901 1.172) 6.017 2.357 ( 0.000 1.427 -6.137) 6.301 2.357 ( 0.000 1.427 6.137) 6.301 2.522 ( 0.000 0.571 -3.008) 3.062 2.522 ( 0.000 0.571 3.008) 3.062 2.589 ( 0.000 -6.162 -6.190) 8.734 2.589 ( 0.000 -6.162 6.190) 8.734 2.781 ( 0.000 -0.442 -3.240) 3.270 2.781 ( 0.000 -0.442 3.240) 3.270 3.022 ( 0.000 -0.162 -1.575) 1.583 3.022 ( 0.000 -0.162 1.575) 1.583 3.361 ( 0.000 20.288 -1.472) 20.342 3.361 ( 0.000 20.288 1.472) 20.342 3.598 ( 0.000 -4.851 -0.029) 4.851 3.598 ( 0.000 -4.851 0.029) 4.851 3.834 ( 0.000 13.011 -3.826) 13.562 3.834 ( 0.000 13.011 3.826) 13.562 4.028 ( 0.000 -2.061 -0.663) 2.165 4.028 ( 0.000 -2.061 0.663) 2.165 4.412 ( 0.000 12.076 -8.390) 14.705 4.412 ( 0.000 12.076 8.390) 14.705 4.598 ( 0.000 -5.732 -3.193) 6.561 4.598 ( 0.000 -5.732 3.193) 6.561 4.749 ( 0.000 -19.177 -3.787) 19.547 4.749 ( 0.000 -19.177 3.787) 19.547 5.770 ( 0.000 3.227 -2.644) 4.172 5.770 ( 0.000 3.227 2.644) 4.172 6.099 ( 0.000 -1.882 -0.634) 1.986 6.099 ( 0.000 -1.882 0.634) 1.986 6.333 ( 0.000 0.534 -0.253) 0.591 6.333 ( 0.000 0.534 0.253) 0.591 6.487 ( 0.000 -1.967 -0.158) 1.973 6.487 ( 0.000 -1.967 0.158) 1.973 6.953 ( 0.000 -1.796 -0.588) 1.890 6.953 ( 0.000 -1.796 0.588) 1.890 6.986 ( 0.000 -1.222 -1.618) 2.028 6.986 ( 0.000 -1.222 1.618) 2.028 8.501 ( 0.000 0.297 -0.533) 0.611 8.501 ( 0.000 0.297 0.533) 0.611 8.739 ( 0.000 -0.743 -1.666) 1.824 8.739 ( 0.000 -0.743 1.666) 1.824 9.676 ( 0.000 1.574 -1.625) 2.262 9.676 ( 0.000 1.574 1.625) 2.262 9.946 ( 0.000 1.759 -0.820) 1.940 9.946 ( 0.000 1.759 0.820) 1.940 11.991 ( 0.000 -0.635 -1.306) 1.452 11.991 ( 0.000 -0.635 1.306) 1.452 12.401 ( 0.000 0.041 -0.143) 0.149 12.401 ( 0.000 0.041 0.143) 0.149 14.173 ( 0.000 0.191 -1.954) 1.963 14.173 ( 0.000 0.191 1.954) 1.963 14.643 ( 0.000 -2.351 -1.279) 2.677 14.643 ( 0.000 -2.351 1.279) 2.677 20.064 ( 0.000 10.509 -6.068) 12.135 20.064 ( 0.000 10.509 6.068) 12.135 21.146 ( 0.000 10.958 -0.615) 10.975 21.146 ( 0.000 10.958 0.615) 10.975 22.004 ( 0.000 -3.390 -2.817) 4.408 22.004 ( 0.000 -3.390 2.817) 4.408 22.881 ( 0.000 -7.186 -5.943) 9.325 22.881 ( 0.000 -7.186 5.943) 9.325 25.015 ( 0.000 -1.528 -1.235) 1.964 25.015 ( 0.000 -1.528 1.235) 1.964 25.713 ( 0.000 -1.506 -1.566) 2.173 25.713 ( 0.000 -1.506 1.566) 2.173 ======================= Grid point 191 (62/64) ======================= q-point: ( 0.14 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 10.521 0.642 -2.099) 10.748 1.073 ( 10.521 0.642 2.099) 10.748 1.421 ( 0.784 -1.389 -1.615) 2.270 1.421 ( 0.784 -1.389 1.615) 2.270 1.962 ( 1.320 4.423 -3.125) 5.574 1.962 ( 1.320 4.423 3.125) 5.574 2.026 ( -2.751 1.352 -2.629) 4.038 2.026 ( -2.751 1.352 2.629) 4.038 2.351 ( -0.802 3.265 -5.420) 6.378 2.351 ( -0.802 3.265 5.420) 6.378 2.476 ( -5.306 -2.914 -8.447) 10.392 2.476 ( -5.306 -2.914 8.448) 10.392 2.613 ( 3.043 -2.940 -4.678) 6.308 2.613 ( 3.043 -2.940 4.678) 6.308 2.870 ( 8.245 0.166 -2.265) 8.552 2.870 ( 8.245 0.166 2.265) 8.552 3.004 ( -1.703 -0.645 -2.348) 2.971 3.004 ( -1.703 -0.645 2.348) 2.971 3.395 ( 3.317 19.943 -3.253) 20.477 3.395 ( 3.317 19.943 3.253) 20.477 3.621 ( 1.841 -5.104 -3.316) 6.359 3.621 ( 1.841 -5.104 3.316) 6.359 3.816 ( -1.672 15.034 -3.797) 15.596 3.816 ( -1.672 15.034 3.797) 15.596 4.020 ( -1.111 -0.784 -0.221) 1.378 4.020 ( -1.111 -0.784 0.221) 1.378 4.320 ( -5.905 3.043 -7.150) 9.760 4.320 ( -5.905 3.043 7.150) 9.760 4.634 ( 1.070 -8.855 -2.869) 9.370 4.634 ( 1.070 -8.855 2.869) 9.370 4.787 ( 3.437 -10.200 -2.492) 11.048 4.787 ( 3.437 -10.200 2.492) 11.048 5.807 ( 3.655 3.899 -2.663) 5.971 5.807 ( 3.655 3.899 2.663) 5.971 6.092 ( -0.415 -2.142 -1.966) 2.937 6.092 ( -0.415 -2.142 1.966) 2.937 6.333 ( -0.163 1.187 -2.060) 2.383 6.333 ( -0.163 1.187 2.060) 2.383 6.487 ( -0.358 -2.893 -2.974) 4.164 6.487 ( -0.358 -2.893 2.974) 4.164 6.942 ( -0.850 -1.153 -1.308) 1.940 6.942 ( -0.850 -1.153 1.308) 1.940 6.986 ( -0.050 -1.650 -2.218) 2.765 6.986 ( -0.050 -1.650 2.218) 2.765 8.513 ( 1.214 0.380 -0.613) 1.412 8.513 ( 1.214 0.380 0.613) 1.412 8.729 ( -1.032 -0.650 -1.566) 1.985 8.729 ( -1.032 -0.650 1.566) 1.985 9.682 ( 0.613 1.887 -1.574) 2.533 9.682 ( 0.613 1.887 1.574) 2.533 9.928 ( -1.666 1.492 -1.129) 2.505 9.928 ( -1.666 1.492 1.129) 2.505 12.034 ( 4.070 -0.695 -1.427) 4.368 12.034 ( 4.070 -0.695 1.427) 4.368 12.394 ( -0.740 -0.065 -0.183) 0.765 12.394 ( -0.740 -0.065 0.183) 0.765 14.201 ( 2.799 0.312 -2.106) 3.516 14.201 ( 2.799 0.312 2.106) 3.516 14.627 ( -1.546 -2.596 -1.491) 3.370 14.627 ( -1.546 -2.596 1.491) 3.370 20.090 ( 2.650 11.495 -5.992) 13.231 20.090 ( 2.650 11.495 5.992) 13.231 21.052 ( -8.549 7.323 -2.996) 11.648 21.052 ( -8.549 7.323 2.996) 11.648 22.064 ( 5.274 0.844 -3.870) 6.595 22.064 ( 5.274 0.844 3.870) 6.595 22.848 ( -3.122 -8.290 -6.089) 10.749 22.848 ( -3.122 -8.290 6.089) 10.749 25.031 ( 1.651 -1.499 -1.174) 2.520 25.031 ( 1.651 -1.499 1.174) 2.520 25.652 ( -5.890 -1.237 -1.223) 6.141 25.652 ( -5.890 -1.237 1.223) 6.141 ======================= Grid point 193 (63/64) ======================= q-point: ( 0.29 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( 11.498 6.014 -1.542) 13.067 1.308 ( 11.498 6.014 1.542) 13.067 1.473 ( 5.191 -5.383 -2.117) 7.772 1.473 ( 5.191 -5.383 2.117) 7.772 1.845 ( -7.669 3.732 -2.248) 8.820 1.845 ( -7.669 3.732 2.248) 8.820 2.125 ( 7.629 0.310 -1.151) 7.721 2.125 ( 7.629 0.310 1.151) 7.721 2.231 ( -10.794 2.754 -1.211) 11.206 2.231 ( -10.794 2.754 1.211) 11.206 2.430 ( 0.216 -3.255 -4.156) 5.283 2.430 ( 0.216 -3.255 4.156) 5.283 2.675 ( 3.121 -0.760 -2.809) 4.267 2.675 ( 3.121 -0.760 2.809) 4.267 2.941 ( -3.443 0.032 -2.622) 4.328 2.941 ( -3.443 0.032 2.622) 4.328 3.085 ( 11.459 -0.309 -3.837) 12.088 3.085 ( 11.459 -0.309 3.837) 12.088 3.476 ( 4.129 17.210 -4.676) 18.306 3.476 ( 4.129 17.210 4.676) 18.306 3.641 ( -0.415 -1.296 -5.402) 5.571 3.641 ( -0.415 -1.295 5.402) 5.571 3.784 ( -1.235 18.885 -2.956) 19.155 3.784 ( -1.235 18.885 2.956) 19.155 3.960 ( -5.010 0.987 -0.435) 5.124 3.960 ( -5.010 0.987 0.435) 5.124 4.260 ( 0.426 -8.573 -4.645) 9.760 4.260 ( 0.426 -8.573 4.645) 9.760 4.640 ( 0.299 -12.808 -1.803) 12.938 4.640 ( 0.299 -12.808 1.803) 12.938 4.830 ( -0.283 -2.378 -2.275) 3.303 4.830 ( -0.283 -2.378 2.275) 3.303 5.909 ( 6.405 5.721 -4.114) 9.522 5.909 ( 6.405 5.721 4.114) 9.522 6.102 ( 1.948 -2.694 -4.802) 5.840 6.102 ( 1.948 -2.694 4.802) 5.840 6.314 ( -2.001 2.526 -4.605) 5.620 6.314 ( -2.001 2.526 4.605) 5.620 6.453 ( -3.415 -4.809 -6.462) 8.749 6.453 ( -3.415 -4.809 6.462) 8.749 6.934 ( 0.241 -0.621 -0.894) 1.115 6.934 ( 0.241 -0.621 0.894) 1.115 6.982 ( -0.321 -1.939 -2.212) 2.959 6.982 ( -0.321 -1.939 2.212) 2.959 8.548 ( 2.228 0.563 -0.768) 2.423 8.548 ( 2.228 0.563 0.768) 2.423 8.699 ( -1.870 -0.467 -1.342) 2.348 8.699 ( -1.870 -0.467 1.342) 2.348 9.702 ( 1.400 2.878 -1.450) 3.514 9.702 ( 1.400 2.878 1.450) 3.514 9.885 ( -2.597 0.551 -1.401) 3.002 9.885 ( -2.597 0.551 1.401) 3.002 12.134 ( 5.521 -0.602 -1.468) 5.745 12.134 ( 5.521 -0.602 1.468) 5.745 12.370 ( -1.728 -0.398 -0.345) 1.806 12.370 ( -1.728 -0.398 0.345) 1.806 14.276 ( 4.441 1.060 -2.342) 5.131 14.276 ( 4.441 1.060 2.342) 5.131 14.583 ( -2.836 -3.605 -1.879) 4.957 14.583 ( -2.836 -3.605 1.879) 4.957 20.164 ( 4.621 15.010 -5.522) 16.648 20.164 ( 4.621 15.010 5.522) 16.648 20.854 ( -10.404 0.343 -4.212) 11.229 20.854 ( -10.404 0.343 4.212) 11.229 22.178 ( 5.551 9.119 -4.335) 11.523 22.178 ( 5.551 9.119 4.335) 11.523 22.770 ( -4.391 -12.108 -5.693) 14.082 22.770 ( -4.391 -12.108 5.693) 14.082 25.084 ( 3.836 -1.363 -1.006) 4.194 25.084 ( 3.836 -1.363 1.006) 4.194 25.502 ( -8.645 -0.870 -0.694) 8.717 25.502 ( -8.645 -0.870 0.694) 8.717 ======================= Grid point 195 (64/64) ======================= q-point: ( 0.43 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 3.35e-04 3.35e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.481 ( 6.430 5.749 -1.038) 8.688 1.481 ( 6.430 5.749 1.038) 8.688 1.590 ( 0.888 -0.522 -0.549) 1.167 1.590 ( 0.888 -0.522 0.549) 1.167 1.762 ( 3.778 0.962 -1.388) 4.138 1.762 ( 3.778 0.962 1.388) 4.138 1.992 ( -12.004 -0.617 -1.363) 12.097 1.992 ( -12.004 -0.617 1.363) 12.097 2.281 ( 7.241 0.138 -2.193) 7.567 2.281 ( 7.241 0.138 2.193) 7.567 2.402 ( -3.692 -1.646 -3.024) 5.048 2.402 ( -3.692 -1.646 3.024) 5.048 2.746 ( 4.031 0.762 -1.014) 4.225 2.746 ( 4.031 0.762 1.014) 4.225 2.858 ( -4.417 -1.569 -1.168) 4.831 2.858 ( -4.417 -1.569 1.168) 4.831 3.311 ( 10.560 0.858 -2.800) 10.958 3.311 ( 10.560 0.858 2.800) 10.958 3.488 ( -4.723 1.965 -2.185) 5.562 3.488 ( -4.723 1.965 2.185) 5.562 3.651 ( 3.387 17.668 -4.197) 18.473 3.651 ( 3.387 17.668 4.197) 18.473 3.741 ( -4.073 24.614 -4.391) 25.333 3.741 ( -4.073 24.614 4.391) 25.333 3.876 ( -2.029 -6.283 -0.724) 6.642 3.876 ( -2.029 -6.283 0.724) 6.642 4.301 ( 2.146 -16.743 -1.520) 16.948 4.301 ( 2.146 -16.743 1.520) 16.948 4.671 ( 3.242 -8.334 -1.525) 9.071 4.671 ( 3.242 -8.334 1.525) 9.071 4.771 ( -4.854 -2.117 -1.681) 5.556 4.771 ( -4.854 -2.117 1.681) 5.556 6.039 ( 5.655 8.849 -5.346) 11.784 6.039 ( 5.655 8.849 5.346) 11.784 6.159 ( 2.117 -1.459 -5.433) 6.011 6.159 ( 2.117 -1.459 5.433) 6.011 6.268 ( -1.006 0.386 -3.434) 3.599 6.268 ( -1.006 0.386 3.434) 3.599 6.357 ( -5.527 -5.917 -7.722) 11.189 6.357 ( -5.527 -5.917 7.722) 11.189 6.950 ( 1.134 -1.077 -0.608) 1.678 6.950 ( 1.134 -1.077 0.608) 1.678 6.972 ( -0.777 -1.684 -1.559) 2.423 6.972 ( -0.777 -1.684 1.559) 2.423 8.596 ( 2.390 0.964 -0.823) 2.705 8.596 ( 2.390 0.964 0.823) 2.705 8.658 ( -2.183 -0.601 -1.008) 2.479 8.658 ( -2.183 -0.601 1.008) 2.479 9.732 ( 1.337 4.999 -0.920) 5.256 9.732 ( 1.337 4.999 0.920) 5.256 9.836 ( -1.837 -1.572 -0.950) 2.598 9.836 ( -1.838 -1.572 0.950) 2.598 12.236 ( 4.348 0.178 -1.072) 4.482 12.236 ( 4.348 0.178 1.072) 4.482 12.324 ( -2.774 -1.264 -0.609) 3.109 12.324 ( -2.774 -1.264 0.609) 3.109 14.360 ( 3.309 3.780 -1.699) 5.303 14.360 ( 3.309 3.780 1.699) 5.303 14.524 ( -2.582 -6.510 -1.516) 7.165 14.524 ( -2.582 -6.510 1.516) 7.165 20.254 ( 3.476 22.330 -3.080) 22.808 20.254 ( 3.476 22.330 3.080) 22.808 20.682 ( -5.718 -8.651 -2.725) 10.722 20.682 ( -5.718 -8.651 2.725) 10.722 22.262 ( 2.536 17.526 -2.267) 17.853 22.262 ( 2.536 17.526 2.267) 17.853 22.697 ( -2.331 -18.134 -2.762) 18.490 22.697 ( -2.331 -18.134 2.762) 18.490 25.184 ( 6.283 -1.060 -0.766) 6.418 25.184 ( 6.283 -1.060 0.766) 6.418 25.331 ( -8.267 -0.904 -0.574) 8.336 25.331 ( -8.267 -0.904 0.574) 8.336 =================== 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 30.164 24.314 30.862 0.000 0.000 0.000 3/21168 20.0 9.398 22.894 9.884 0.000 0.000 0.000 3/21168 30.0 5.160 15.153 5.887 0.000 0.000 0.000 3/21168 40.0 3.523 10.940 4.255 0.000 0.000 0.000 3/21168 50.0 2.687 8.574 3.359 0.000 0.000 0.000 3/21168 60.0 2.183 7.074 2.786 0.000 0.000 0.000 3/21168 70.0 1.844 6.034 2.386 0.000 0.000 0.000 3/21168 80.0 1.601 5.268 2.090 0.000 0.000 0.000 3/21168 90.0 1.418 4.680 1.862 0.000 0.000 0.000 3/21168 100.0 1.275 4.215 1.681 0.000 0.000 0.000 3/21168 110.0 1.160 3.839 1.534 0.000 0.000 0.000 3/21168 120.0 1.066 3.530 1.413 0.000 0.000 0.000 3/21168 130.0 0.987 3.273 1.311 0.000 0.000 0.000 3/21168 140.0 0.921 3.057 1.224 0.000 0.000 0.000 3/21168 150.0 0.864 2.872 1.150 0.000 0.000 0.000 3/21168 160.0 0.815 2.714 1.085 0.000 0.000 0.000 3/21168 170.0 0.773 2.575 1.028 0.000 0.000 0.000 3/21168 180.0 0.735 2.454 0.978 0.000 0.000 0.000 3/21168 190.0 0.702 2.346 0.934 0.000 0.000 0.000 3/21168 200.0 0.672 2.250 0.894 0.000 0.000 0.000 3/21168 210.0 0.645 2.163 0.858 0.000 0.000 0.000 3/21168 220.0 0.620 2.085 0.825 0.000 0.000 0.000 3/21168 230.0 0.598 2.012 0.795 0.000 0.000 0.000 3/21168 240.0 0.577 1.946 0.768 0.000 0.000 0.000 3/21168 250.0 0.558 1.885 0.743 0.000 0.000 0.000 3/21168 260.0 0.541 1.828 0.719 0.000 0.000 0.000 3/21168 270.0 0.525 1.775 0.698 0.000 0.000 0.000 3/21168 280.0 0.509 1.725 0.677 0.000 0.000 0.000 3/21168 290.0 0.495 1.678 0.658 0.000 0.000 0.000 3/21168 300.0 0.482 1.634 0.640 0.000 0.000 0.000 3/21168 310.0 0.469 1.592 0.624 0.000 0.000 0.000 3/21168 320.0 0.457 1.552 0.608 0.000 0.000 0.000 3/21168 330.0 0.446 1.515 0.593 0.000 0.000 0.000 3/21168 340.0 0.435 1.479 0.578 0.000 0.000 0.000 3/21168 350.0 0.425 1.445 0.565 0.000 0.000 0.000 3/21168 360.0 0.415 1.412 0.552 0.000 0.000 0.000 3/21168 370.0 0.406 1.381 0.539 0.000 0.000 0.000 3/21168 380.0 0.397 1.351 0.528 0.000 0.000 0.000 3/21168 390.0 0.389 1.323 0.516 0.000 0.000 0.000 3/21168 400.0 0.381 1.295 0.506 0.000 0.000 0.000 3/21168 410.0 0.373 1.269 0.495 0.000 0.000 0.000 3/21168 420.0 0.365 1.243 0.485 0.000 0.000 0.000 3/21168 430.0 0.358 1.219 0.476 0.000 0.000 0.000 3/21168 440.0 0.351 1.196 0.467 0.000 0.000 0.000 3/21168 450.0 0.345 1.173 0.458 0.000 0.000 0.000 3/21168 460.0 0.338 1.151 0.449 0.000 0.000 0.000 3/21168 470.0 0.332 1.130 0.441 0.000 0.000 0.000 3/21168 480.0 0.326 1.110 0.433 0.000 0.000 0.000 3/21168 490.0 0.320 1.090 0.425 0.000 0.000 0.000 3/21168 500.0 0.315 1.071 0.418 0.000 0.000 0.000 3/21168 510.0 0.309 1.053 0.411 0.000 0.000 0.000 3/21168 520.0 0.304 1.035 0.404 0.000 0.000 0.000 3/21168 530.0 0.299 1.018 0.397 0.000 0.000 0.000 3/21168 540.0 0.294 1.001 0.391 0.000 0.000 0.000 3/21168 550.0 0.289 0.985 0.385 0.000 0.000 0.000 3/21168 560.0 0.285 0.969 0.378 0.000 0.000 0.000 3/21168 570.0 0.280 0.954 0.373 0.000 0.000 0.000 3/21168 580.0 0.276 0.939 0.367 0.000 0.000 0.000 3/21168 590.0 0.272 0.925 0.361 0.000 0.000 0.000 3/21168 600.0 0.268 0.911 0.356 0.000 0.000 0.000 3/21168 610.0 0.264 0.898 0.351 0.000 0.000 0.000 3/21168 620.0 0.260 0.885 0.346 0.000 0.000 0.000 3/21168 630.0 0.256 0.872 0.341 0.000 0.000 0.000 3/21168 640.0 0.253 0.860 0.336 0.000 0.000 0.000 3/21168 650.0 0.249 0.848 0.331 0.000 0.000 0.000 3/21168 660.0 0.246 0.836 0.327 0.000 0.000 0.000 3/21168 670.0 0.242 0.824 0.322 0.000 0.000 0.000 3/21168 680.0 0.239 0.813 0.318 0.000 0.000 0.000 3/21168 690.0 0.236 0.802 0.314 0.000 0.000 0.000 3/21168 700.0 0.233 0.792 0.310 0.000 0.000 0.000 3/21168 710.0 0.230 0.781 0.306 0.000 0.000 0.000 3/21168 720.0 0.227 0.771 0.302 0.000 0.000 0.000 3/21168 730.0 0.224 0.762 0.298 0.000 0.000 0.000 3/21168 740.0 0.221 0.752 0.294 0.000 0.000 0.000 3/21168 750.0 0.219 0.743 0.290 0.000 0.000 0.000 3/21168 760.0 0.216 0.734 0.287 0.000 0.000 0.000 3/21168 770.0 0.213 0.725 0.283 0.000 0.000 0.000 3/21168 780.0 0.211 0.716 0.280 0.000 0.000 0.000 3/21168 790.0 0.208 0.708 0.277 0.000 0.000 0.000 3/21168 800.0 0.206 0.699 0.274 0.000 0.000 0.000 3/21168 810.0 0.204 0.691 0.270 0.000 0.000 0.000 3/21168 820.0 0.201 0.683 0.267 0.000 0.000 0.000 3/21168 830.0 0.199 0.676 0.264 0.000 0.000 0.000 3/21168 840.0 0.197 0.668 0.261 0.000 0.000 0.000 3/21168 850.0 0.195 0.661 0.259 0.000 0.000 0.000 3/21168 860.0 0.192 0.653 0.256 0.000 0.000 0.000 3/21168 870.0 0.190 0.646 0.253 0.000 0.000 0.000 3/21168 880.0 0.188 0.639 0.250 0.000 0.000 0.000 3/21168 890.0 0.186 0.632 0.248 0.000 0.000 0.000 3/21168 900.0 0.184 0.626 0.245 0.000 0.000 0.000 3/21168 910.0 0.182 0.619 0.242 0.000 0.000 0.000 3/21168 920.0 0.181 0.613 0.240 0.000 0.000 0.000 3/21168 930.0 0.179 0.607 0.238 0.000 0.000 0.000 3/21168 940.0 0.177 0.600 0.235 0.000 0.000 0.000 3/21168 950.0 0.175 0.594 0.233 0.000 0.000 0.000 3/21168 960.0 0.173 0.588 0.230 0.000 0.000 0.000 3/21168 970.0 0.172 0.583 0.228 0.000 0.000 0.000 3/21168 980.0 0.170 0.577 0.226 0.000 0.000 0.000 3/21168 990.0 0.168 0.571 0.224 0.000 0.000 0.000 3/21168 1000.0 0.167 0.566 0.222 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 10:58:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|