----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 13:35:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.011759974999999 4.011759974999999 4.011759974999999 b 4.011759974999999 -4.011759974999999 4.011759974999999 c 4.011759974999999 4.011759974999999 -4.011759974999999 Atomic positions (fractional): *1 Zn 0.29662882046993 0.29662882046993 0.29662882046993 65.380 2 Zn 0.00000000000000 0.00000000000000 0.70337117953007 65.380 3 Zn 0.70337117953007 0.00000000000000 0.00000000000000 65.380 4 Zn 0.00000000000000 0.70337117953007 0.00000000000000 65.380 *5 P 0.50000000000000 0.75000000000000 0.25000000000000 30.974 6 P 0.50000000000000 0.25000000000000 0.75000000000000 30.974 7 P 0.75000000000000 0.50000000000000 0.25000000000000 30.974 8 P 0.75000000000000 0.25000000000000 0.50000000000000 30.974 9 P 0.25000000000000 0.75000000000000 0.50000000000000 30.974 10 P 0.25000000000000 0.50000000000000 0.75000000000000 30.974 *11 N 0.72568396987342 0.26311790054221 0.26311790054221 14.007 12 N 0.00000000000000 0.46256606933120 0.73688209945779 14.007 13 N 0.53743393066880 0.53743393066880 0.27431603012658 14.007 14 N 0.53743393066880 0.27431603012658 0.53743393066880 14.007 15 N 0.73688209945779 0.00000000000000 0.46256606933120 14.007 16 N 0.00000000000000 0.73688209945779 0.46256606933120 14.007 17 N 0.26311790054221 0.72568396987342 0.26311790054221 14.007 18 N 0.46256606933120 0.00000000000000 0.73688209945779 14.007 19 N 0.46256606933120 0.73688209945779 0.00000000000000 14.007 20 N 0.26311790054221 0.26311790054221 0.72568396987342 14.007 21 N 0.73688209945779 0.46256606933120 0.00000000000000 14.007 22 N 0.27431603012658 0.53743393066880 0.53743393066880 14.007 *23 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.023519949999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.023519949999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.023519949999999 Atomic positions (fractional): *1 Zn 0.14831441023496 0.14831441023496 0.14831441023496 65.380 > 1 2 Zn 0.35168558976504 0.35168558976504 0.64831441023496 65.380 > 2 3 Zn 0.14831441023496 0.85168558976504 0.85168558976504 65.380 > 3 4 Zn 0.85168558976504 0.14831441023496 0.85168558976504 65.380 > 4 5 Zn 0.64831441023496 0.64831441023496 0.64831441023496 65.380 > 1 6 Zn 0.85168558976504 0.85168558976504 0.14831441023496 65.380 > 2 7 Zn 0.64831441023496 0.35168558976504 0.35168558976504 65.380 > 3 8 Zn 0.35168558976504 0.64831441023496 0.35168558976504 65.380 > 4 *9 P 0.25000000000000 0.00000000000000 0.50000000000000 30.974 > 5 10 P 0.25000000000000 0.50000000000000 0.00000000000000 30.974 > 6 11 P 0.00000000000000 0.25000000000000 0.50000000000000 30.974 > 7 12 P 0.50000000000000 0.00000000000000 0.75000000000000 30.974 > 8 13 P 0.00000000000000 0.50000000000000 0.75000000000000 30.974 > 9 14 P 0.50000000000000 0.25000000000000 0.00000000000000 30.974 > 10 15 P 0.75000000000000 0.50000000000000 0.00000000000000 30.974 > 5 16 P 0.75000000000000 0.00000000000000 0.50000000000000 30.974 > 6 17 P 0.50000000000000 0.75000000000000 0.00000000000000 30.974 > 7 18 P 0.00000000000000 0.50000000000000 0.25000000000000 30.974 > 8 19 P 0.50000000000000 0.00000000000000 0.25000000000000 30.974 > 9 20 P 0.00000000000000 0.75000000000000 0.50000000000000 30.974 > 10 *21 N 0.40027591560550 0.86284198493671 0.86284198493671 14.007 > 11 22 N 0.59972408439450 0.13715801506329 0.86284198493671 14.007 > 12 23 N 0.13715801506329 0.13715801506329 0.40027591560550 14.007 > 13 24 N 0.13715801506329 0.40027591560550 0.13715801506329 14.007 > 14 25 N 0.36284198493671 0.09972408439450 0.63715801506329 14.007 > 15 26 N 0.09972408439450 0.36284198493671 0.63715801506329 14.007 > 16 27 N 0.86284198493671 0.40027591560550 0.86284198493671 14.007 > 17 28 N 0.13715801506329 0.59972408439450 0.86284198493671 14.007 > 18 29 N 0.13715801506329 0.86284198493671 0.59972408439450 14.007 > 19 30 N 0.36284198493671 0.36284198493671 0.90027591560550 14.007 > 20 31 N 0.86284198493671 0.13715801506329 0.59972408439450 14.007 > 21 32 N 0.40027591560550 0.13715801506329 0.13715801506329 14.007 > 22 33 N 0.90027591560550 0.36284198493671 0.36284198493671 14.007 > 11 34 N 0.09972408439450 0.63715801506329 0.36284198493671 14.007 > 12 35 N 0.63715801506329 0.63715801506329 0.90027591560550 14.007 > 13 36 N 0.63715801506329 0.90027591560550 0.63715801506329 14.007 > 14 37 N 0.86284198493671 0.59972408439450 0.13715801506329 14.007 > 15 38 N 0.59972408439450 0.86284198493671 0.13715801506329 14.007 > 16 39 N 0.36284198493671 0.90027591560550 0.36284198493671 14.007 > 17 40 N 0.63715801506329 0.09972408439450 0.36284198493671 14.007 > 18 41 N 0.63715801506329 0.36284198493671 0.09972408439450 14.007 > 19 42 N 0.86284198493671 0.86284198493671 0.40027591560550 14.007 > 20 43 N 0.36284198493671 0.63715801506329 0.09972408439450 14.007 > 21 44 N 0.90027591560550 0.63715801506329 0.63715801506329 14.007 > 22 *45 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 23 46 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 23 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.023519949999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.023519949999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.023519949999999 Atomic positions (fractional): *1 Zn 0.14831441023496 0.14831441023496 0.14831441023496 65.380 > 1 2 Zn 0.35168558976504 0.35168558976504 0.64831441023496 65.380 > 2 3 Zn 0.14831441023496 0.85168558976504 0.85168558976504 65.380 > 3 4 Zn 0.85168558976504 0.14831441023496 0.85168558976504 65.380 > 4 5 Zn 0.64831441023496 0.64831441023496 0.64831441023496 65.380 > 1 6 Zn 0.85168558976504 0.85168558976504 0.14831441023496 65.380 > 2 7 Zn 0.64831441023496 0.35168558976504 0.35168558976504 65.380 > 3 8 Zn 0.35168558976504 0.64831441023496 0.35168558976504 65.380 > 4 *9 P 0.25000000000000 0.00000000000000 0.50000000000000 30.974 > 5 10 P 0.25000000000000 0.50000000000000 0.00000000000000 30.974 > 6 11 P 0.00000000000000 0.25000000000000 0.50000000000000 30.974 > 7 12 P 0.50000000000000 0.00000000000000 0.75000000000000 30.974 > 8 13 P 0.00000000000000 0.50000000000000 0.75000000000000 30.974 > 9 14 P 0.50000000000000 0.25000000000000 0.00000000000000 30.974 > 10 15 P 0.75000000000000 0.50000000000000 0.00000000000000 30.974 > 5 16 P 0.75000000000000 0.00000000000000 0.50000000000000 30.974 > 6 17 P 0.50000000000000 0.75000000000000 0.00000000000000 30.974 > 7 18 P 0.00000000000000 0.50000000000000 0.25000000000000 30.974 > 8 19 P 0.50000000000000 0.00000000000000 0.25000000000000 30.974 > 9 20 P 0.00000000000000 0.75000000000000 0.50000000000000 30.974 > 10 *21 N 0.40027591560550 0.86284198493671 0.86284198493671 14.007 > 11 22 N 0.59972408439450 0.13715801506329 0.86284198493671 14.007 > 12 23 N 0.13715801506329 0.13715801506329 0.40027591560550 14.007 > 13 24 N 0.13715801506329 0.40027591560550 0.13715801506329 14.007 > 14 25 N 0.36284198493671 0.09972408439450 0.63715801506329 14.007 > 15 26 N 0.09972408439450 0.36284198493671 0.63715801506329 14.007 > 16 27 N 0.86284198493671 0.40027591560550 0.86284198493671 14.007 > 17 28 N 0.13715801506329 0.59972408439450 0.86284198493671 14.007 > 18 29 N 0.13715801506329 0.86284198493671 0.59972408439450 14.007 > 19 30 N 0.36284198493671 0.36284198493671 0.90027591560550 14.007 > 20 31 N 0.86284198493671 0.13715801506329 0.59972408439450 14.007 > 21 32 N 0.40027591560550 0.13715801506329 0.13715801506329 14.007 > 22 33 N 0.90027591560550 0.36284198493671 0.36284198493671 14.007 > 11 34 N 0.09972408439450 0.63715801506329 0.36284198493671 14.007 > 12 35 N 0.63715801506329 0.63715801506329 0.90027591560550 14.007 > 13 36 N 0.63715801506329 0.90027591560550 0.63715801506329 14.007 > 14 37 N 0.86284198493671 0.59972408439450 0.13715801506329 14.007 > 15 38 N 0.59972408439450 0.86284198493671 0.13715801506329 14.007 > 16 39 N 0.36284198493671 0.90027591560550 0.36284198493671 14.007 > 17 40 N 0.63715801506329 0.09972408439450 0.36284198493671 14.007 > 18 41 N 0.63715801506329 0.36284198493671 0.09972408439450 14.007 > 19 42 N 0.86284198493671 0.86284198493671 0.40027591560550 14.007 > 20 43 N 0.36284198493671 0.63715801506329 0.09972408439450 14.007 > 21 44 N 0.90027591560550 0.63715801506329 0.63715801506329 14.007 > 22 *45 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 23 46 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 23 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4630265 0.0000000 0.0000000 0.0000000 4.4630265 0.0000000 0.0000000 0.0000000 4.4630265 -------------------------- Born effective charges -------------------------- 1 Zn 2.1480224 0.1202568 0.1202568 0.1202568 2.1480224 0.1202568 0.1202568 0.1202568 2.1480224 2 Zn 2.1480224 0.1202568 -0.1202568 0.1202568 2.1480224 -0.1202568 -0.1202568 -0.1202568 2.1480224 3 Zn 2.1480224 -0.1202568 -0.1202568 -0.1202568 2.1480224 0.1202568 -0.1202568 0.1202568 2.1480224 4 Zn 2.1480224 -0.1202568 0.1202568 -0.1202568 2.1480224 -0.1202568 0.1202568 -0.1202568 2.1480224 5 P 4.1981387 0.0000000 -0.0000000 0.0000000 3.5276441 -0.3382525 0.0000000 0.3382525 3.5276441 6 P 4.1981387 0.0000000 -0.0000000 0.0000000 3.5276441 0.3382525 0.0000000 -0.3382525 3.5276441 7 P 3.5276441 0.0000000 -0.3382525 0.0000000 4.1981387 0.0000000 0.3382525 0.0000000 3.5276441 8 P 3.5276441 -0.3382525 -0.0000000 0.3382525 3.5276441 0.0000000 0.0000000 0.0000000 4.1981387 9 P 3.5276441 0.3382525 -0.0000000 -0.3382525 3.5276441 0.0000000 0.0000000 0.0000000 4.1981387 10 P 3.5276441 0.0000000 0.3382525 0.0000000 4.1981387 0.0000000 -0.3382525 0.0000000 3.5276441 11 N -2.2340817 -0.0480433 -0.0480433 -0.2666786 -2.5088060 1.0109914 -0.2666786 1.0109914 -2.5088060 12 N -2.2340817 -0.0480433 0.0480433 -0.2666786 -2.5088060 -1.0109914 0.2666786 -1.0109914 -2.5088060 13 N -2.5088060 1.0109914 0.2666786 1.0109914 -2.5088060 0.2666786 0.0480433 0.0480433 -2.2340817 14 N -2.5088060 0.2666786 1.0109914 0.0480433 -2.2340817 0.0480433 1.0109914 0.2666786 -2.5088060 15 N -2.5088060 0.2666786 -1.0109914 0.0480433 -2.2340817 -0.0480433 -1.0109914 -0.2666786 -2.5088060 16 N -2.2340817 0.0480433 -0.0480433 0.2666786 -2.5088060 -1.0109914 -0.2666786 -1.0109914 -2.5088060 17 N -2.5088060 -0.2666786 1.0109914 -0.0480433 -2.2340817 -0.0480433 1.0109914 -0.2666786 -2.5088060 18 N -2.5088060 -0.2666786 -1.0109914 -0.0480433 -2.2340817 0.0480433 -1.0109914 0.2666786 -2.5088060 19 N -2.5088060 -1.0109914 -0.2666786 -1.0109914 -2.5088060 0.2666786 -0.0480433 0.0480433 -2.2340817 20 N -2.5088060 1.0109914 -0.2666786 1.0109914 -2.5088060 -0.2666786 -0.0480433 -0.0480433 -2.2340817 21 N -2.5088060 -1.0109914 0.2666786 -1.0109914 -2.5088060 -0.2666786 0.0480433 -0.0480433 -2.2340817 22 N -2.2340817 0.0480433 0.0480433 0.2666786 -2.5088060 1.0109914 0.2666786 1.0109914 -2.5088060 23 O -2.0921683 0.0000000 -0.0000000 0.0000000 -2.0921683 0.0000000 0.0000000 0.0000000 -2.0921683 ---------------------------------------------------------------------------- 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: 138/138 Permutation basis: 5613/5613 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 235 Number of blocks in projector: 235 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 95 Use standard eigh solver. Tree of FC basis block matrices: - (235, 224), data: False |-- (95, 89), data: True |-- (140, 135), data: True ----- Solver_atoms: 1 -- 46 / 46 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 160 - Time: 0.055 Solver_block: 160 / 160 - Time: 0.041 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.099 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 138/138 Permutation basis: 5613/5613 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 235 Number of blocks in projector: 235 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 95 Use standard eigh solver. Tree of FC basis block matrices: - (235, 224), data: False |-- (95, 89), data: True |-- (140, 135), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 13:35:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 13:35:23]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.011759974999999 4.011759974999999 4.011759974999999 b 4.011759974999999 -4.011759974999999 4.011759974999999 c 4.011759974999999 4.011759974999999 -4.011759974999999 Atomic positions (fractional): 1 Zn 0.29662882046993 0.29662882046993 0.29662882046993 65.380 2 Zn 0.00000000000000 0.00000000000000 0.70337117953007 65.380 3 Zn 0.70337117953007 0.00000000000000 0.00000000000000 65.380 4 Zn 0.00000000000000 0.70337117953007 0.00000000000000 65.380 5 P 0.50000000000000 0.75000000000000 0.25000000000000 30.974 6 P 0.50000000000000 0.25000000000000 0.75000000000000 30.974 7 P 0.75000000000000 0.50000000000000 0.25000000000000 30.974 8 P 0.75000000000000 0.25000000000000 0.50000000000000 30.974 9 P 0.25000000000000 0.75000000000000 0.50000000000000 30.974 10 P 0.25000000000000 0.50000000000000 0.75000000000000 30.974 11 N 0.72568396987342 0.26311790054221 0.26311790054221 14.007 12 N 0.00000000000000 0.46256606933120 0.73688209945779 14.007 13 N 0.53743393066880 0.53743393066880 0.27431603012658 14.007 14 N 0.53743393066880 0.27431603012658 0.53743393066880 14.007 15 N 0.73688209945779 0.00000000000000 0.46256606933120 14.007 16 N 0.00000000000000 0.73688209945779 0.46256606933120 14.007 17 N 0.26311790054221 0.72568396987342 0.26311790054221 14.007 18 N 0.46256606933120 0.00000000000000 0.73688209945779 14.007 19 N 0.46256606933120 0.73688209945779 0.00000000000000 14.007 20 N 0.26311790054221 0.26311790054221 0.72568396987342 14.007 21 N 0.73688209945779 0.46256606933120 0.00000000000000 14.007 22 N 0.27431603012658 0.53743393066880 0.53743393066880 14.007 23 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.023519949999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.023519949999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.023519949999999 Atomic positions (fractional): 1 Zn 0.14831441023496 0.14831441023496 0.14831441023496 65.380 > 1 2 Zn 0.35168558976504 0.35168558976504 0.64831441023496 65.380 > 2 3 Zn 0.14831441023496 0.85168558976504 0.85168558976504 65.380 > 3 4 Zn 0.85168558976504 0.14831441023496 0.85168558976504 65.380 > 4 5 Zn 0.64831441023496 0.64831441023496 0.64831441023496 65.380 > 1 6 Zn 0.85168558976504 0.85168558976504 0.14831441023496 65.380 > 2 7 Zn 0.64831441023496 0.35168558976504 0.35168558976504 65.380 > 3 8 Zn 0.35168558976504 0.64831441023496 0.35168558976504 65.380 > 4 9 P 0.25000000000000 0.00000000000000 0.50000000000000 30.974 > 9 10 P 0.25000000000000 0.50000000000000 0.00000000000000 30.974 > 10 11 P 0.00000000000000 0.25000000000000 0.50000000000000 30.974 > 11 12 P 0.50000000000000 0.00000000000000 0.75000000000000 30.974 > 12 13 P 0.00000000000000 0.50000000000000 0.75000000000000 30.974 > 13 14 P 0.50000000000000 0.25000000000000 0.00000000000000 30.974 > 14 15 P 0.75000000000000 0.50000000000000 0.00000000000000 30.974 > 9 16 P 0.75000000000000 0.00000000000000 0.50000000000000 30.974 > 10 17 P 0.50000000000000 0.75000000000000 0.00000000000000 30.974 > 11 18 P 0.00000000000000 0.50000000000000 0.25000000000000 30.974 > 12 19 P 0.50000000000000 0.00000000000000 0.25000000000000 30.974 > 13 20 P 0.00000000000000 0.75000000000000 0.50000000000000 30.974 > 14 21 N 0.40027591560550 0.86284198493671 0.86284198493671 14.007 > 21 22 N 0.59972408439450 0.13715801506329 0.86284198493671 14.007 > 22 23 N 0.13715801506329 0.13715801506329 0.40027591560550 14.007 > 23 24 N 0.13715801506329 0.40027591560550 0.13715801506329 14.007 > 24 25 N 0.36284198493671 0.09972408439450 0.63715801506329 14.007 > 25 26 N 0.09972408439450 0.36284198493671 0.63715801506329 14.007 > 26 27 N 0.86284198493671 0.40027591560550 0.86284198493671 14.007 > 27 28 N 0.13715801506329 0.59972408439450 0.86284198493671 14.007 > 28 29 N 0.13715801506329 0.86284198493671 0.59972408439450 14.007 > 29 30 N 0.36284198493671 0.36284198493671 0.90027591560550 14.007 > 30 31 N 0.86284198493671 0.13715801506329 0.59972408439450 14.007 > 31 32 N 0.40027591560550 0.13715801506329 0.13715801506329 14.007 > 32 33 N 0.90027591560550 0.36284198493671 0.36284198493671 14.007 > 21 34 N 0.09972408439450 0.63715801506329 0.36284198493671 14.007 > 22 35 N 0.63715801506329 0.63715801506329 0.90027591560550 14.007 > 23 36 N 0.63715801506329 0.90027591560550 0.63715801506329 14.007 > 24 37 N 0.86284198493671 0.59972408439450 0.13715801506329 14.007 > 25 38 N 0.59972408439450 0.86284198493671 0.13715801506329 14.007 > 26 39 N 0.36284198493671 0.90027591560550 0.36284198493671 14.007 > 27 40 N 0.63715801506329 0.09972408439450 0.36284198493671 14.007 > 28 41 N 0.63715801506329 0.36284198493671 0.09972408439450 14.007 > 29 42 N 0.86284198493671 0.86284198493671 0.40027591560550 14.007 > 30 43 N 0.36284198493671 0.63715801506329 0.09972408439450 14.007 > 31 44 N 0.90027591560550 0.63715801506329 0.63715801506329 14.007 > 32 45 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 45 46 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 45 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4630265 0.0000000 0.0000000 0.0000000 4.4630265 0.0000000 0.0000000 0.0000000 4.4630265 -------------------------- Born effective charges -------------------------- 1 Zn 2.1480224 0.1202568 0.1202568 0.1202568 2.1480224 0.1202568 0.1202568 0.1202568 2.1480224 2 Zn 2.1480224 0.1202568 -0.1202568 0.1202568 2.1480224 -0.1202568 -0.1202568 -0.1202568 2.1480224 3 Zn 2.1480224 -0.1202568 -0.1202568 -0.1202568 2.1480224 0.1202568 -0.1202568 0.1202568 2.1480224 4 Zn 2.1480224 -0.1202568 0.1202568 -0.1202568 2.1480224 -0.1202568 0.1202568 -0.1202568 2.1480224 5 P 4.1981387 0.0000000 -0.0000000 0.0000000 3.5276441 -0.3382525 0.0000000 0.3382525 3.5276441 6 P 4.1981387 0.0000000 -0.0000000 0.0000000 3.5276441 0.3382525 0.0000000 -0.3382525 3.5276441 7 P 3.5276441 0.0000000 -0.3382525 0.0000000 4.1981387 0.0000000 0.3382525 0.0000000 3.5276441 8 P 3.5276441 -0.3382525 -0.0000000 0.3382525 3.5276441 0.0000000 0.0000000 0.0000000 4.1981387 9 P 3.5276441 0.3382525 -0.0000000 -0.3382525 3.5276441 0.0000000 0.0000000 0.0000000 4.1981387 10 P 3.5276441 0.0000000 0.3382525 0.0000000 4.1981387 0.0000000 -0.3382525 0.0000000 3.5276441 11 N -2.2340817 -0.0480433 -0.0480433 -0.2666786 -2.5088060 1.0109914 -0.2666786 1.0109914 -2.5088060 12 N -2.2340817 -0.0480433 0.0480433 -0.2666786 -2.5088060 -1.0109914 0.2666786 -1.0109914 -2.5088060 13 N -2.5088060 1.0109914 0.2666786 1.0109914 -2.5088060 0.2666786 0.0480433 0.0480433 -2.2340817 14 N -2.5088060 0.2666786 1.0109914 0.0480433 -2.2340817 0.0480433 1.0109914 0.2666786 -2.5088060 15 N -2.5088060 0.2666786 -1.0109914 0.0480433 -2.2340817 -0.0480433 -1.0109914 -0.2666786 -2.5088060 16 N -2.2340817 0.0480433 -0.0480433 0.2666786 -2.5088060 -1.0109914 -0.2666786 -1.0109914 -2.5088060 17 N -2.5088060 -0.2666786 1.0109914 -0.0480433 -2.2340817 -0.0480433 1.0109914 -0.2666786 -2.5088060 18 N -2.5088060 -0.2666786 -1.0109914 -0.0480433 -2.2340817 0.0480433 -1.0109914 0.2666786 -2.5088060 19 N -2.5088060 -1.0109914 -0.2666786 -1.0109914 -2.5088060 0.2666786 -0.0480433 0.0480433 -2.2340817 20 N -2.5088060 1.0109914 -0.2666786 1.0109914 -2.5088060 -0.2666786 -0.0480433 -0.0480433 -2.2340817 21 N -2.5088060 -1.0109914 0.2666786 -1.0109914 -2.5088060 -0.2666786 0.0480433 -0.0480433 -2.2340817 22 N -2.2340817 0.0480433 0.0480433 0.2666786 -2.5088060 1.0109914 0.2666786 1.0109914 -2.5088060 23 O -2.0921683 0.0000000 -0.0000000 0.0000000 -2.0921683 0.0000000 0.0000000 0.0000000 -2.0921683 ---------------------------------------------------------------------------- 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] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 45, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000042 (xzy) -0.00000042 (xzy) -0.00000042 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (yx) 0.00000001 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 13:35:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 13:35:26]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.011759974999999 4.011759974999999 4.011759974999999 b 4.011759974999999 -4.011759974999999 4.011759974999999 c 4.011759974999999 4.011759974999999 -4.011759974999999 Atomic positions (fractional): 1 Zn 0.29662882046993 0.29662882046993 0.29662882046993 65.380 2 Zn 0.00000000000000 0.00000000000000 0.70337117953007 65.380 3 Zn 0.70337117953007 0.00000000000000 0.00000000000000 65.380 4 Zn 0.00000000000000 0.70337117953007 0.00000000000000 65.380 5 P 0.50000000000000 0.75000000000000 0.25000000000000 30.974 6 P 0.50000000000000 0.25000000000000 0.75000000000000 30.974 7 P 0.75000000000000 0.50000000000000 0.25000000000000 30.974 8 P 0.75000000000000 0.25000000000000 0.50000000000000 30.974 9 P 0.25000000000000 0.75000000000000 0.50000000000000 30.974 10 P 0.25000000000000 0.50000000000000 0.75000000000000 30.974 11 N 0.72568396987342 0.26311790054221 0.26311790054221 14.007 12 N 0.00000000000000 0.46256606933120 0.73688209945779 14.007 13 N 0.53743393066880 0.53743393066880 0.27431603012658 14.007 14 N 0.53743393066880 0.27431603012658 0.53743393066880 14.007 15 N 0.73688209945779 0.00000000000000 0.46256606933120 14.007 16 N 0.00000000000000 0.73688209945779 0.46256606933120 14.007 17 N 0.26311790054221 0.72568396987342 0.26311790054221 14.007 18 N 0.46256606933120 0.00000000000000 0.73688209945779 14.007 19 N 0.46256606933120 0.73688209945779 0.00000000000000 14.007 20 N 0.26311790054221 0.26311790054221 0.72568396987342 14.007 21 N 0.73688209945779 0.46256606933120 0.00000000000000 14.007 22 N 0.27431603012658 0.53743393066880 0.53743393066880 14.007 23 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.023519949999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.023519949999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.023519949999999 Atomic positions (fractional): 1 Zn 0.14831441023496 0.14831441023496 0.14831441023496 65.380 > 1 2 Zn 0.35168558976504 0.35168558976504 0.64831441023496 65.380 > 2 3 Zn 0.14831441023496 0.85168558976504 0.85168558976504 65.380 > 3 4 Zn 0.85168558976504 0.14831441023496 0.85168558976504 65.380 > 4 5 Zn 0.64831441023496 0.64831441023496 0.64831441023496 65.380 > 1 6 Zn 0.85168558976504 0.85168558976504 0.14831441023496 65.380 > 2 7 Zn 0.64831441023496 0.35168558976504 0.35168558976504 65.380 > 3 8 Zn 0.35168558976504 0.64831441023496 0.35168558976504 65.380 > 4 9 P 0.25000000000000 0.00000000000000 0.50000000000000 30.974 > 9 10 P 0.25000000000000 0.50000000000000 0.00000000000000 30.974 > 10 11 P 0.00000000000000 0.25000000000000 0.50000000000000 30.974 > 11 12 P 0.50000000000000 0.00000000000000 0.75000000000000 30.974 > 12 13 P 0.00000000000000 0.50000000000000 0.75000000000000 30.974 > 13 14 P 0.50000000000000 0.25000000000000 0.00000000000000 30.974 > 14 15 P 0.75000000000000 0.50000000000000 0.00000000000000 30.974 > 9 16 P 0.75000000000000 0.00000000000000 0.50000000000000 30.974 > 10 17 P 0.50000000000000 0.75000000000000 0.00000000000000 30.974 > 11 18 P 0.00000000000000 0.50000000000000 0.25000000000000 30.974 > 12 19 P 0.50000000000000 0.00000000000000 0.25000000000000 30.974 > 13 20 P 0.00000000000000 0.75000000000000 0.50000000000000 30.974 > 14 21 N 0.40027591560550 0.86284198493671 0.86284198493671 14.007 > 21 22 N 0.59972408439450 0.13715801506329 0.86284198493671 14.007 > 22 23 N 0.13715801506329 0.13715801506329 0.40027591560550 14.007 > 23 24 N 0.13715801506329 0.40027591560550 0.13715801506329 14.007 > 24 25 N 0.36284198493671 0.09972408439450 0.63715801506329 14.007 > 25 26 N 0.09972408439450 0.36284198493671 0.63715801506329 14.007 > 26 27 N 0.86284198493671 0.40027591560550 0.86284198493671 14.007 > 27 28 N 0.13715801506329 0.59972408439450 0.86284198493671 14.007 > 28 29 N 0.13715801506329 0.86284198493671 0.59972408439450 14.007 > 29 30 N 0.36284198493671 0.36284198493671 0.90027591560550 14.007 > 30 31 N 0.86284198493671 0.13715801506329 0.59972408439450 14.007 > 31 32 N 0.40027591560550 0.13715801506329 0.13715801506329 14.007 > 32 33 N 0.90027591560550 0.36284198493671 0.36284198493671 14.007 > 21 34 N 0.09972408439450 0.63715801506329 0.36284198493671 14.007 > 22 35 N 0.63715801506329 0.63715801506329 0.90027591560550 14.007 > 23 36 N 0.63715801506329 0.90027591560550 0.63715801506329 14.007 > 24 37 N 0.86284198493671 0.59972408439450 0.13715801506329 14.007 > 25 38 N 0.59972408439450 0.86284198493671 0.13715801506329 14.007 > 26 39 N 0.36284198493671 0.90027591560550 0.36284198493671 14.007 > 27 40 N 0.63715801506329 0.09972408439450 0.36284198493671 14.007 > 28 41 N 0.63715801506329 0.36284198493671 0.09972408439450 14.007 > 29 42 N 0.86284198493671 0.86284198493671 0.40027591560550 14.007 > 30 43 N 0.36284198493671 0.63715801506329 0.09972408439450 14.007 > 31 44 N 0.90027591560550 0.63715801506329 0.63715801506329 14.007 > 32 45 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 45 46 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 45 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.4630265 0.0000000 0.0000000 0.0000000 4.4630265 0.0000000 0.0000000 0.0000000 4.4630265 -------------------------- Born effective charges -------------------------- 1 Zn 2.1480224 0.1202568 0.1202568 0.1202568 2.1480224 0.1202568 0.1202568 0.1202568 2.1480224 2 Zn 2.1480224 0.1202568 -0.1202568 0.1202568 2.1480224 -0.1202568 -0.1202568 -0.1202568 2.1480224 3 Zn 2.1480224 -0.1202568 -0.1202568 -0.1202568 2.1480224 0.1202568 -0.1202568 0.1202568 2.1480224 4 Zn 2.1480224 -0.1202568 0.1202568 -0.1202568 2.1480224 -0.1202568 0.1202568 -0.1202568 2.1480224 5 P 4.1981387 0.0000000 -0.0000000 0.0000000 3.5276441 -0.3382525 0.0000000 0.3382525 3.5276441 6 P 4.1981387 0.0000000 -0.0000000 0.0000000 3.5276441 0.3382525 0.0000000 -0.3382525 3.5276441 7 P 3.5276441 0.0000000 -0.3382525 0.0000000 4.1981387 0.0000000 0.3382525 0.0000000 3.5276441 8 P 3.5276441 -0.3382525 -0.0000000 0.3382525 3.5276441 0.0000000 0.0000000 0.0000000 4.1981387 9 P 3.5276441 0.3382525 -0.0000000 -0.3382525 3.5276441 0.0000000 0.0000000 0.0000000 4.1981387 10 P 3.5276441 0.0000000 0.3382525 0.0000000 4.1981387 0.0000000 -0.3382525 0.0000000 3.5276441 11 N -2.2340817 -0.0480433 -0.0480433 -0.2666786 -2.5088060 1.0109914 -0.2666786 1.0109914 -2.5088060 12 N -2.2340817 -0.0480433 0.0480433 -0.2666786 -2.5088060 -1.0109914 0.2666786 -1.0109914 -2.5088060 13 N -2.5088060 1.0109914 0.2666786 1.0109914 -2.5088060 0.2666786 0.0480433 0.0480433 -2.2340817 14 N -2.5088060 0.2666786 1.0109914 0.0480433 -2.2340817 0.0480433 1.0109914 0.2666786 -2.5088060 15 N -2.5088060 0.2666786 -1.0109914 0.0480433 -2.2340817 -0.0480433 -1.0109914 -0.2666786 -2.5088060 16 N -2.2340817 0.0480433 -0.0480433 0.2666786 -2.5088060 -1.0109914 -0.2666786 -1.0109914 -2.5088060 17 N -2.5088060 -0.2666786 1.0109914 -0.0480433 -2.2340817 -0.0480433 1.0109914 -0.2666786 -2.5088060 18 N -2.5088060 -0.2666786 -1.0109914 -0.0480433 -2.2340817 0.0480433 -1.0109914 0.2666786 -2.5088060 19 N -2.5088060 -1.0109914 -0.2666786 -1.0109914 -2.5088060 0.2666786 -0.0480433 0.0480433 -2.2340817 20 N -2.5088060 1.0109914 -0.2666786 1.0109914 -2.5088060 -0.2666786 -0.0480433 -0.0480433 -2.2340817 21 N -2.5088060 -1.0109914 0.2666786 -1.0109914 -2.5088060 -0.2666786 0.0480433 -0.0480433 -2.2340817 22 N -2.2340817 0.0480433 0.0480433 0.2666786 -2.5088060 1.0109914 0.2666786 1.0109914 -2.5088060 23 O -2.0921683 0.0000000 -0.0000000 0.0000000 -2.0921683 0.0000000 0.0000000 0.0000000 -2.0921683 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000042 (xzy) -0.00000042 (xzy) -0.00000042 (xyz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 9 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.65, Number of G-points: 321, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/35) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 Number of triplets: 35 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 4.372 ( 0.000 0.000 0.000) 0.000 4.372 ( 0.000 -0.000 0.000) 0.000 4.372 ( -0.000 -0.000 0.000) 0.000 4.642 ( -0.000 -0.000 0.000) 0.000 4.642 ( 0.000 0.000 0.000) 0.000 4.642 ( -0.000 -0.000 0.000) 0.000 5.101 ( -0.000 -0.000 0.000) 0.000 5.101 ( 0.000 0.000 0.000) 0.000 5.748 ( -0.000 -0.000 0.000) 0.000 5.748 ( -0.000 -0.000 0.000) 0.000 5.748 ( 0.000 -0.000 0.000) 0.000 6.591 ( 0.000 0.000 0.000) 0.000 7.465 ( 0.000 0.000 0.000) 0.000 7.465 ( 0.000 0.000 0.000) 0.000 7.465 ( 0.000 0.000 0.000) 0.000 8.194 ( 0.000 0.000 0.000) 0.000 8.607 ( 0.000 -0.000 0.000) 0.000 8.607 ( 0.000 0.000 0.000) 0.000 8.607 ( 0.000 0.000 0.000) 0.000 10.779 ( 0.000 -0.000 0.000) 0.000 10.779 ( -0.000 0.000 0.000) 0.000 10.779 ( 0.000 0.000 0.000) 0.000 11.409 ( 0.000 -0.000 0.000) 0.000 11.409 ( -0.000 -0.000 0.000) 0.000 11.409 ( 0.000 0.000 0.000) 0.000 11.570 ( 0.000 0.000 0.000) 0.000 11.570 ( 0.000 0.000 0.000) 0.000 12.532 ( 0.000 0.000 0.000) 0.000 12.841 ( 0.000 0.000 0.000) 0.000 12.841 ( 0.000 0.000 0.000) 0.000 12.841 ( 0.000 0.000 0.000) 0.000 14.474 ( 0.000 0.000 0.000) 0.000 14.474 ( -0.000 -0.000 0.000) 0.000 14.474 ( 0.000 0.000 0.000) 0.000 16.535 ( 0.000 0.000 0.000) 0.000 16.535 ( 0.000 0.000 0.000) 0.000 16.535 ( -0.000 0.000 0.000) 0.000 16.931 ( 0.000 0.000 0.000) 0.000 16.931 ( 0.000 0.000 0.000) 0.000 16.931 ( 0.000 -0.000 0.000) 0.000 18.994 ( 0.000 0.000 0.000) 0.000 18.994 ( 0.000 0.000 0.000) 0.000 22.402 ( -0.000 -0.000 0.000) 0.000 22.438 ( 0.000 0.000 0.000) 0.000 22.438 ( 0.000 0.000 0.000) 0.000 22.438 ( 0.000 0.000 0.000) 0.000 23.704 ( 0.000 0.000 0.000) 0.000 23.704 ( 0.000 0.000 0.000) 0.000 25.974 ( 0.000 0.000 0.000) 0.000 25.974 ( 0.000 -0.000 0.000) 0.000 25.974 ( 0.000 -0.000 0.000) 0.000 27.523 ( 0.000 -0.000 0.000) 0.000 27.523 ( 0.000 -0.000 0.000) 0.000 27.523 ( -0.000 -0.000 0.000) 0.000 28.864 ( 0.000 0.000 0.000) 0.000 30.389 ( 0.000 0.000 0.000) 0.000 30.389 ( -0.000 0.000 0.000) 0.000 30.389 ( 0.000 -0.000 0.000) 0.000 30.399 ( -0.000 -0.000 0.000) 0.000 30.399 ( 0.000 0.000 0.000) 0.000 30.399 ( -0.000 0.000 0.000) 0.000 32.246 ( -0.000 -0.000 0.000) 0.000 32.246 ( 0.000 0.000 0.000) 0.000 32.987 ( 0.000 -0.000 0.000) 0.000 32.987 ( 0.000 0.000 0.000) 0.000 32.987 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/35) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( 0.000 32.312 32.312) 45.697 0.952 ( 0.000 33.685 33.685) 47.637 1.583 ( 0.000 56.080 56.080) 79.309 4.365 ( 0.000 -0.743 -0.743) 1.050 4.375 ( 0.000 -0.185 -0.185) 0.261 4.379 ( 0.000 0.714 0.714) 1.010 4.597 ( 0.000 -5.443 -5.443) 7.697 4.617 ( 0.000 -2.068 -2.068) 2.924 4.628 ( 0.000 -2.029 -2.029) 2.869 5.036 ( 0.000 -4.117 -4.117) 5.823 5.083 ( 0.000 -1.073 -1.073) 1.517 5.746 ( 0.000 -0.330 -0.330) 0.467 5.756 ( 0.000 0.469 0.469) 0.663 5.965 ( 0.000 -8.054 -8.054) 11.391 6.778 ( 0.000 9.408 9.408) 13.305 7.008 ( 0.000 -21.889 -21.889) 30.955 7.468 ( 0.000 0.227 0.227) 0.322 7.546 ( 0.000 5.845 5.845) 8.266 8.618 ( 0.000 1.029 1.029) 1.455 8.637 ( 0.000 2.065 2.065) 2.921 8.669 ( 0.000 2.878 2.878) 4.070 8.722 ( 0.000 26.441 26.441) 37.393 10.538 ( 0.000 -15.268 -15.268) 21.592 10.697 ( 0.000 -6.067 -6.067) 8.580 10.818 ( 0.000 2.866 2.866) 4.054 11.361 ( 0.000 -1.605 -1.605) 2.270 11.408 ( 0.000 -0.233 -0.233) 0.329 11.601 ( 0.000 0.684 0.684) 0.967 11.654 ( 0.000 4.733 4.733) 6.693 11.876 ( 0.000 -1.017 -1.017) 1.438 12.388 ( 0.000 -8.866 -8.866) 12.538 12.883 ( 0.000 2.685 2.685) 3.797 12.909 ( 0.000 4.988 4.988) 7.054 13.232 ( 0.000 7.325 7.325) 10.360 14.335 ( 0.000 -9.435 -9.435) 13.343 14.442 ( 0.000 -2.331 -2.331) 3.297 14.456 ( 0.000 -1.135 -1.135) 1.605 16.489 ( 0.000 -3.820 -3.820) 5.402 16.534 ( 0.000 -3.206 -3.206) 4.534 16.685 ( 0.000 -0.669 -0.669) 0.946 16.801 ( 0.000 -5.877 -5.877) 8.311 16.977 ( 0.000 1.870 1.870) 2.644 17.604 ( 0.000 -0.969 -0.969) 1.370 19.004 ( 0.000 0.775 0.775) 1.096 19.103 ( 0.000 7.003 7.003) 9.904 22.378 ( 0.000 -1.828 -1.828) 2.585 22.410 ( 0.000 -1.712 -1.712) 2.421 22.461 ( 0.000 1.564 1.564) 2.212 22.516 ( 0.000 5.479 5.479) 7.749 23.724 ( 0.000 1.357 1.357) 1.919 23.803 ( 0.000 6.720 6.720) 9.504 25.896 ( 0.000 -5.111 -5.111) 7.228 25.955 ( 0.000 -1.187 -1.187) 1.678 26.679 ( 0.000 -5.274 -5.274) 7.459 27.433 ( 0.000 -6.350 -6.350) 8.981 27.574 ( 0.000 3.967 3.967) 5.611 28.031 ( 0.000 7.075 7.075) 10.006 28.911 ( 0.000 3.294 3.294) 4.658 30.278 ( 0.000 -4.788 -4.788) 6.771 30.291 ( 0.000 -3.759 -3.759) 5.315 30.394 ( 0.000 0.364 0.364) 0.515 30.479 ( 0.000 2.588 2.588) 3.660 30.488 ( 0.000 3.143 3.143) 4.445 32.194 ( 0.000 -3.365 -3.365) 4.759 32.262 ( 0.000 1.084 1.084) 1.534 32.982 ( 0.000 -0.392 -0.392) 0.554 33.002 ( 0.000 1.044 1.044) 1.476 33.037 ( 0.000 3.129 3.129) 4.425 33.910 ( 0.000 -1.560 -1.560) 2.206 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.773 ( 0.000 29.600 29.600) 41.860 1.847 ( 0.000 30.586 30.586) 43.255 3.067 ( 0.000 50.002 50.002) 70.714 4.318 ( 0.000 -4.936 -4.936) 6.981 4.325 ( 0.000 -2.208 -2.208) 3.122 4.326 ( 0.000 -12.421 -12.421) 17.566 4.412 ( 0.000 1.320 1.320) 1.866 4.508 ( 0.000 -5.701 -5.701) 8.063 4.633 ( 0.000 2.271 2.271) 3.212 4.917 ( 0.000 -3.843 -3.843) 5.435 5.055 ( 0.000 -0.867 -0.867) 1.226 5.720 ( 0.000 -1.688 -1.688) 2.388 5.751 ( 0.000 -1.424 -1.424) 2.014 5.829 ( 0.000 -0.527 -0.527) 0.745 6.448 ( 0.000 -17.634 -17.634) 24.938 7.005 ( 0.000 6.342 6.342) 8.969 7.478 ( 0.000 0.545 0.545) 0.771 7.779 ( 0.000 10.620 10.620) 15.019 8.657 ( 0.000 2.120 2.120) 2.998 8.712 ( 0.000 3.142 3.142) 4.443 8.773 ( 0.000 4.164 4.164) 5.888 9.438 ( 0.000 23.604 23.604) 33.381 10.028 ( 0.000 -20.548 -20.548) 29.060 10.444 ( 0.000 -11.981 -11.981) 16.944 10.928 ( 0.000 4.412 4.412) 6.240 11.369 ( 0.000 2.495 2.495) 3.529 11.379 ( 0.000 -2.147 -2.147) 3.037 11.577 ( 0.000 -2.050 -2.050) 2.899 11.817 ( 0.000 7.412 7.412) 10.483 11.829 ( 0.000 -2.342 -2.342) 3.312 12.112 ( 0.000 -10.105 -10.105) 14.291 12.961 ( 0.000 2.470 2.470) 3.493 13.096 ( 0.000 7.777 7.777) 10.998 13.454 ( 0.000 8.235 8.235) 11.646 14.000 ( 0.000 -13.935 -13.935) 19.706 14.350 ( 0.000 -4.132 -4.132) 5.844 14.431 ( 0.000 -0.225 -0.225) 0.318 16.190 ( 0.000 -18.566 -18.566) 26.256 16.346 ( 0.000 -5.618 -5.618) 7.945 16.708 ( 0.000 1.855 1.855) 2.624 16.802 ( 0.000 3.437 3.437) 4.860 16.991 ( 0.000 -0.970 -0.970) 1.372 17.574 ( 0.000 -1.043 -1.043) 1.475 19.039 ( 0.000 1.713 1.713) 2.422 19.325 ( 0.000 8.158 8.158) 11.537 22.301 ( 0.000 -3.466 -3.466) 4.901 22.366 ( 0.000 -1.341 -1.341) 1.897 22.517 ( 0.000 2.267 2.267) 3.206 22.723 ( 0.000 8.915 8.915) 12.607 23.773 ( 0.000 1.996 1.996) 2.823 24.040 ( 0.000 9.622 9.622) 13.608 25.730 ( 0.000 -6.233 -6.233) 8.815 25.926 ( 0.000 -0.457 -0.457) 0.646 26.486 ( 0.000 -8.046 -8.046) 11.379 27.183 ( 0.000 -11.327 -11.327) 16.019 27.728 ( 0.000 6.497 6.497) 9.189 28.260 ( 0.000 8.772 8.772) 12.406 29.041 ( 0.000 5.982 5.982) 8.460 30.128 ( 0.000 -6.053 -6.053) 8.560 30.190 ( 0.000 -3.486 -3.486) 4.930 30.408 ( 0.000 0.589 0.589) 0.833 30.540 ( 0.000 1.803 1.803) 2.549 30.567 ( 0.000 2.521 2.521) 3.565 32.086 ( 0.000 -4.054 -4.054) 5.733 32.300 ( 0.000 1.494 1.494) 2.112 32.968 ( 0.000 -0.562 -0.562) 0.795 33.040 ( 0.000 1.556 1.556) 2.200 33.128 ( 0.000 2.924 2.924) 4.135 33.858 ( 0.000 -1.875 -1.875) 2.651 ======================= Grid point 3 (4/35) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.531 ( 0.000 24.673 24.673) 34.893 2.629 ( 0.000 25.586 25.586) 36.185 3.932 ( 0.000 -11.438 -11.438) 16.175 4.114 ( 0.000 -6.544 -6.544) 9.255 4.190 ( 0.000 -8.887 -8.887) 12.569 4.293 ( 0.000 29.306 29.306) 41.445 4.355 ( 0.000 -2.080 -2.080) 2.942 4.464 ( 0.000 1.133 1.133) 1.603 4.740 ( 0.000 5.135 5.135) 7.263 4.827 ( 0.000 -2.919 -2.919) 4.128 5.032 ( 0.000 -0.905 -0.905) 1.279 5.647 ( 0.000 -3.539 -3.539) 5.005 5.784 ( 0.000 6.013 6.013) 8.504 5.863 ( 0.000 2.145 2.145) 3.033 6.064 ( 0.000 -9.689 -9.689) 13.702 7.118 ( 0.000 1.928 1.928) 2.726 7.488 ( 0.000 -0.269 -0.269) 0.381 8.090 ( 0.000 10.439 10.439) 14.763 8.765 ( 0.000 6.609 6.609) 9.347 8.792 ( 0.000 1.997 1.997) 2.824 8.867 ( 0.000 1.811 1.811) 2.562 9.462 ( 0.000 -18.463 -18.463) 26.111 9.972 ( 0.000 13.060 13.060) 18.470 10.056 ( 0.000 -14.228 -14.228) 20.122 11.017 ( 0.000 1.715 1.715) 2.425 11.297 ( 0.000 -3.122 -3.122) 4.415 11.477 ( 0.000 4.052 4.052) 5.730 11.488 ( 0.000 -4.723 -4.723) 6.680 11.757 ( 0.000 -2.439 -2.439) 3.449 11.891 ( 0.000 -4.981 -4.981) 7.044 12.103 ( 0.000 13.636 13.636) 19.284 13.007 ( 0.000 0.889 0.889) 1.257 13.295 ( 0.000 5.915 5.915) 8.364 13.602 ( 0.000 -14.323 -14.323) 20.255 13.674 ( 0.000 7.495 7.495) 10.600 14.224 ( 0.000 -4.798 -4.798) 6.785 14.472 ( 0.000 3.656 3.656) 5.170 15.628 ( 0.000 -20.938 -20.938) 29.611 16.208 ( 0.000 -4.095 -4.095) 5.791 16.766 ( 0.000 2.038 2.038) 2.883 16.897 ( 0.000 2.933 2.933) 4.148 16.937 ( 0.000 -2.509 -2.509) 3.549 17.549 ( 0.000 -0.742 -0.742) 1.049 19.092 ( 0.000 1.907 1.907) 2.698 19.522 ( 0.000 5.743 5.743) 8.122 22.205 ( 0.000 -3.162 -3.162) 4.472 22.337 ( 0.000 -0.721 -0.721) 1.019 22.576 ( 0.000 1.871 1.871) 2.646 22.975 ( 0.000 8.582 8.582) 12.137 23.823 ( 0.000 1.463 1.463) 2.069 24.295 ( 0.000 8.140 8.140) 11.512 25.579 ( 0.000 -4.304 -4.304) 6.086 25.955 ( 0.000 2.928 2.928) 4.141 26.267 ( 0.000 -7.220 -7.220) 10.210 26.831 ( 0.000 -13.555 -13.555) 19.170 27.900 ( 0.000 5.401 5.401) 7.638 28.485 ( 0.000 6.967 6.967) 9.852 29.232 ( 0.000 7.563 7.563) 10.696 29.945 ( 0.000 -7.084 -7.084) 10.019 30.104 ( 0.000 -2.567 -2.567) 3.631 30.424 ( 0.000 0.540 0.540) 0.763 30.580 ( 0.000 1.095 1.095) 1.548 30.626 ( 0.000 1.689 1.689) 2.389 31.986 ( 0.000 -3.005 -3.005) 4.249 32.338 ( 0.000 1.151 1.151) 1.628 32.953 ( 0.000 -0.449 -0.449) 0.635 33.082 ( 0.000 1.328 1.328) 1.878 33.181 ( 0.000 0.870 0.870) 1.230 33.819 ( 0.000 -0.798 -0.798) 1.128 ======================= Grid point 4 (5/35) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.094 ( 0.000 14.027 14.027) 19.838 3.244 ( 0.000 18.069 18.069) 25.553 3.651 ( 0.000 -7.882 -7.882) 11.147 3.839 ( 0.000 -9.766 -9.766) 13.811 3.910 ( 0.000 -8.924 -8.924) 12.620 4.349 ( 0.000 0.692 0.692) 0.978 4.474 ( 0.000 -0.371 -0.371) 0.525 4.761 ( 0.000 -1.457 -1.457) 2.060 4.793 ( 0.000 6.488 6.488) 9.175 4.892 ( 0.000 3.873 3.873) 5.478 5.000 ( 0.000 -1.166 -1.166) 1.649 5.554 ( 0.000 -2.278 -2.278) 3.222 5.890 ( 0.000 0.875 0.875) 1.238 5.906 ( 0.000 -2.371 -2.371) 3.353 6.145 ( 0.000 13.614 13.614) 19.253 7.125 ( 0.000 -1.006 -1.006) 1.422 7.444 ( 0.000 -2.398 -2.398) 3.392 8.284 ( 0.000 3.207 3.207) 4.536 8.722 ( 0.000 -5.980 -5.980) 8.457 8.887 ( 0.000 0.712 0.712) 1.007 9.064 ( 0.000 14.259 14.259) 20.165 9.164 ( 0.000 -2.918 -2.918) 4.126 9.579 ( 0.000 -16.970 -16.970) 23.999 10.257 ( 0.000 5.159 5.159) 7.296 11.038 ( 0.000 0.169 0.169) 0.239 11.243 ( 0.000 -0.464 -0.464) 0.656 11.347 ( 0.000 -4.032 -4.032) 5.702 11.546 ( 0.000 0.957 0.957) 1.353 11.712 ( 0.000 -0.800 -0.800) 1.131 11.821 ( 0.000 -0.814 -0.814) 1.151 12.510 ( 0.000 12.776 12.776) 18.068 13.014 ( 0.000 -0.672 -0.672) 0.951 13.241 ( 0.000 -9.999 -9.999) 14.141 13.405 ( 0.000 1.992 1.992) 2.817 13.855 ( 0.000 4.942 4.942) 6.990 14.096 ( 0.000 -3.871 -3.871) 5.474 14.652 ( 0.000 9.249 9.249) 13.080 15.089 ( 0.000 -16.558 -16.558) 23.416 16.130 ( 0.000 -1.430 -1.430) 2.022 16.807 ( 0.000 0.746 0.746) 1.054 16.880 ( 0.000 -1.148 -1.148) 1.624 16.953 ( 0.000 1.039 1.039) 1.469 17.534 ( 0.000 -0.312 -0.312) 0.441 19.133 ( 0.000 0.838 0.838) 1.185 19.631 ( 0.000 2.017 2.017) 2.853 22.140 ( 0.000 -1.265 -1.265) 1.790 22.325 ( 0.000 -0.213 -0.213) 0.301 22.613 ( 0.000 0.710 0.710) 1.004 23.155 ( 0.000 3.681 3.681) 5.206 23.849 ( 0.000 0.402 0.402) 0.569 24.458 ( 0.000 3.171 3.171) 4.485 25.501 ( 0.000 -1.319 -1.319) 1.866 26.093 ( 0.000 6.282 6.282) 8.883 26.117 ( 0.000 -3.064 -3.064) 4.333 26.477 ( 0.000 -10.552 -10.552) 14.922 28.007 ( 0.000 2.052 2.052) 2.902 28.623 ( 0.000 2.670 2.670) 3.776 29.440 ( 0.000 6.548 6.548) 9.260 29.749 ( 0.000 -6.286 -6.286) 8.889 30.054 ( 0.000 -0.964 -0.964) 1.364 30.435 ( 0.000 0.217 0.217) 0.307 30.600 ( 0.000 0.371 0.371) 0.525 30.658 ( 0.000 0.607 0.607) 0.859 31.927 ( 0.000 -1.099 -1.099) 1.554 32.360 ( 0.000 0.414 0.414) 0.585 32.944 ( 0.000 -0.164 -0.164) 0.231 33.108 ( 0.000 0.515 0.515) 0.728 33.187 ( 0.000 -0.103 -0.103) 0.145 33.810 ( 0.000 -0.042 -0.042) 0.060 ======================= Grid point 10 (6/35) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( 16.820 16.820 36.935) 43.932 1.584 ( 17.226 17.226 36.752) 44.093 2.692 ( 31.354 31.354 59.263) 74.015 4.337 ( -1.310 -1.310 -3.431) 3.899 4.366 ( -0.165 -0.165 -1.950) 1.964 4.377 ( -1.771 -1.771 0.005) 2.504 4.446 ( -5.992 -5.992 -10.648) 13.608 4.567 ( -1.304 -1.304 -2.153) 2.835 4.573 ( -2.625 -2.625 -2.374) 4.407 4.969 ( -1.071 -1.071 -4.865) 5.096 5.044 ( -2.430 -2.430 0.370) 3.456 5.737 ( -0.742 -0.742 -1.490) 1.822 5.755 ( -0.516 -0.516 0.538) 0.907 5.840 ( -1.255 -1.255 -5.120) 5.419 6.584 ( -7.835 -7.835 -25.467) 27.773 6.958 ( 5.342 5.342 8.293) 11.218 7.551 ( -1.834 -1.834 7.656) 8.083 7.621 ( -0.046 -0.046 10.646) 10.646 8.651 ( 0.794 0.794 1.979) 2.275 8.671 ( 0.402 0.402 3.486) 3.532 8.755 ( 4.370 4.370 4.202) 7.473 9.261 ( 19.183 19.183 25.085) 36.948 10.226 ( -11.159 -11.159 -21.077) 26.331 10.421 ( -14.566 -14.566 -7.399) 21.888 10.969 ( 15.495 15.495 -4.192) 22.311 11.340 ( -1.282 -1.282 -1.008) 2.075 11.399 ( -1.162 -1.162 2.259) 2.793 11.654 ( 1.496 1.496 -0.876) 2.290 11.686 ( -3.160 -3.160 9.027) 10.072 11.852 ( -2.934 -2.934 0.202) 4.155 12.187 ( -5.517 -5.517 -13.122) 15.266 12.974 ( 1.709 1.709 5.809) 6.292 12.991 ( 2.472 2.472 6.385) 7.280 13.406 ( 8.137 8.137 7.564) 13.771 14.194 ( -0.343 -0.343 -17.487) 17.494 14.210 ( 0.476 0.476 -15.468) 15.483 14.514 ( -8.691 -8.691 11.546) 16.863 16.349 ( -5.880 -5.880 -14.384) 16.615 16.477 ( -2.165 -2.165 -2.799) 4.148 16.587 ( -11.584 -11.584 -5.090) 17.154 16.762 ( 3.951 3.951 -0.498) 5.610 16.929 ( -6.886 -6.886 7.125) 12.066 17.690 ( 17.853 17.853 -9.862) 27.106 18.927 ( 7.831 7.831 -12.240) 16.506 19.333 ( -6.690 -6.690 24.899) 26.636 22.333 ( -1.233 -1.233 -3.349) 3.776 22.348 ( 3.072 3.072 -8.135) 9.222 22.546 ( -3.326 -3.326 9.704) 10.784 22.633 ( 2.906 2.906 10.348) 11.134 23.791 ( 3.682 3.682 1.945) 5.558 23.938 ( 0.874 0.874 12.961) 13.020 25.808 ( -0.560 -0.560 -9.506) 9.539 25.875 ( 1.052 1.052 -6.173) 6.350 26.584 ( -6.397 -6.397 -3.244) 9.610 27.367 ( -7.049 -7.049 -4.123) 10.787 27.503 ( -6.286 -6.286 3.755) 9.651 28.255 ( 16.701 16.701 4.299) 24.007 28.999 ( 3.034 3.034 6.230) 7.565 30.187 ( -3.014 -3.014 -5.632) 7.063 30.201 ( -2.598 -2.598 -4.968) 6.179 30.403 ( -0.692 -0.692 1.527) 1.814 30.534 ( 1.380 1.380 2.592) 3.245 30.541 ( 1.479 1.479 2.855) 3.539 32.118 ( 1.881 1.881 -9.446) 9.814 32.286 ( -2.364 -2.364 5.434) 6.380 32.949 ( -2.957 -2.957 0.167) 4.185 33.061 ( 3.138 3.138 1.306) 4.626 33.107 ( 2.631 2.631 4.368) 5.737 33.862 ( -2.970 -2.970 -1.860) 4.593 ======================= Grid point 11 (7/35) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.298 ( 11.133 18.509 31.759) 38.408 2.346 ( 7.990 21.403 31.447) 38.869 3.875 ( 14.501 27.778 38.820) 49.889 4.131 ( 0.249 -7.586 -9.905) 12.479 4.217 ( -2.673 -3.930 -8.156) 9.440 4.290 ( -1.780 -6.637 -2.303) 7.247 4.360 ( -4.514 -2.917 -2.106) 5.772 4.466 ( 1.128 -3.665 0.036) 3.835 4.613 ( -6.440 5.153 1.876) 8.458 4.894 ( 2.930 -1.756 -2.642) 4.318 5.036 ( -1.240 -0.468 0.783) 1.540 5.694 ( 0.582 -1.667 -1.817) 2.534 5.750 ( -0.245 -0.214 1.438) 1.474 5.830 ( -0.088 2.076 1.876) 2.799 6.170 ( -2.633 -7.186 -17.706) 19.289 7.110 ( 3.585 3.406 4.330) 6.572 7.580 ( 3.951 -8.048 8.599) 12.423 7.875 ( -8.775 9.195 13.280) 18.382 8.698 ( 0.688 2.317 2.381) 3.393 8.738 ( -2.423 1.374 3.815) 4.724 8.882 ( 5.807 4.282 4.301) 8.400 9.657 ( -3.523 -9.957 -21.662) 24.100 9.864 ( 11.426 10.340 14.104) 20.890 10.111 ( -18.632 -13.765 -9.868) 25.179 11.065 ( 16.766 10.909 -8.323) 21.665 11.322 ( -0.504 1.019 -2.757) 2.982 11.415 ( 1.817 0.599 0.360) 1.947 11.608 ( -0.020 -6.416 2.344) 6.831 11.780 ( -2.275 -4.726 -1.103) 5.359 11.904 ( -4.538 2.096 5.958) 7.777 11.938 ( -6.364 -1.063 1.019) 6.532 13.031 ( 3.022 -1.714 3.430) 4.882 13.157 ( -4.859 6.036 5.994) 9.796 13.627 ( 9.244 9.795 5.200) 14.437 13.836 ( 8.353 -9.336 -17.786) 21.754 14.105 ( -2.484 12.970 -17.707) 22.089 14.544 ( -6.106 -12.357 14.796) 20.221 15.919 ( -1.881 -19.013 -20.200) 27.804 16.273 ( -1.119 -9.678 -3.997) 10.530 16.542 ( -20.583 4.748 -3.211) 21.366 16.838 ( 3.789 4.850 0.416) 6.168 16.937 ( -6.399 -4.716 4.954) 9.367 17.760 ( 24.831 7.580 -5.331) 26.503 18.912 ( 2.580 17.140 -15.413) 23.194 19.561 ( -5.362 -10.118 24.295) 26.859 22.247 ( 1.039 -1.880 -4.917) 5.366 22.298 ( 0.609 4.604 -7.134) 8.512 22.616 ( -2.843 -7.342 11.524) 13.957 22.870 ( 0.654 6.465 12.809) 14.363 23.848 ( 4.571 0.421 2.040) 5.024 24.162 ( -3.829 4.817 11.834) 13.338 25.649 ( 3.064 -1.890 -8.764) 9.474 25.852 ( -0.237 7.533 -6.228) 9.777 26.418 ( -1.571 -10.321 -2.435) 10.720 27.080 ( 2.813 -18.895 -6.910) 20.315 27.580 ( -23.480 5.952 2.834) 24.388 28.545 ( 22.096 15.847 3.780) 27.452 29.160 ( 2.572 5.284 8.266) 10.142 30.037 ( -0.670 -6.211 -6.285) 8.862 30.107 ( -3.423 -1.474 -4.556) 5.886 30.416 ( -1.232 -0.783 1.782) 2.303 30.578 ( 1.490 0.790 1.808) 2.473 30.601 ( 0.310 1.955 2.037) 2.841 32.008 ( 3.130 2.496 -9.980) 10.753 32.339 ( -2.408 -2.892 6.989) 7.938 32.911 ( -5.634 -2.690 0.077) 6.243 33.117 ( 4.583 2.167 1.500) 5.287 33.195 ( 3.405 1.132 3.509) 5.019 33.795 ( -5.079 -2.383 -1.789) 5.888 ======================= Grid point 12 (8/35) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.926 ( 7.225 15.681 22.853) 28.642 3.013 ( 4.139 18.191 24.458) 30.761 3.779 ( 1.033 -8.538 -9.851) 13.077 3.967 ( -2.433 -9.278 -10.815) 14.456 4.061 ( -0.991 -12.746 -8.175) 15.174 4.277 ( -7.043 0.379 -1.703) 7.256 4.457 ( -1.830 0.057 0.651) 1.943 4.648 ( -2.378 7.829 6.086) 10.197 4.801 ( 2.527 8.726 9.071) 12.837 4.855 ( 5.438 -0.788 4.422) 7.053 5.041 ( 1.667 -0.547 0.764) 1.913 5.620 ( 2.138 -4.495 -1.845) 5.308 5.829 ( -4.355 2.914 2.203) 5.685 5.924 ( -1.488 -2.008 -7.995) 8.377 6.005 ( 5.115 10.521 15.790) 19.651 7.176 ( 4.783 0.077 2.310) 5.312 7.567 ( 4.648 -9.601 6.456) 12.468 8.165 ( -7.849 6.717 9.629) 14.123 8.735 ( -3.696 -1.435 -4.248) 5.810 8.848 ( -4.087 7.058 6.176) 10.231 8.945 ( 3.896 -1.863 1.402) 4.540 9.199 ( -4.338 -5.348 -12.860) 14.587 9.710 ( -15.956 -18.828 -11.519) 27.235 10.236 ( 13.208 12.126 6.510) 19.075 11.078 ( 9.926 5.556 -5.145) 12.485 11.283 ( 1.949 -1.723 -0.763) 2.711 11.391 ( 1.768 -0.554 -5.615) 5.912 11.536 ( -2.020 -4.283 -0.599) 4.773 11.693 ( -4.036 -0.270 -3.062) 5.074 11.795 ( -4.494 -1.183 -2.825) 5.439 12.347 ( -0.276 10.062 23.382) 25.457 13.030 ( 0.165 -2.474 1.019) 2.680 13.286 ( -9.057 3.113 2.871) 9.998 13.464 ( 11.095 -8.426 -16.019) 21.230 13.813 ( 9.989 11.546 -1.557) 15.346 14.072 ( 2.915 11.566 -12.141) 17.020 14.617 ( -3.303 -6.765 16.339) 17.990 15.365 ( -0.414 -21.399 -16.786) 27.200 16.132 ( -4.723 -4.659 -2.236) 7.001 16.561 ( -24.554 1.145 -0.261) 24.582 16.876 ( 3.228 2.567 -2.265) 4.705 16.951 ( -2.283 -0.197 2.039) 3.067 17.770 ( 27.227 2.395 -2.601) 27.456 18.950 ( 0.013 19.716 -16.905) 25.971 19.714 ( -4.265 -13.032 20.705) 24.833 22.165 ( 1.132 -1.046 -3.540) 3.861 22.274 ( 0.158 5.627 -6.730) 8.774 22.662 ( -3.799 -9.217 11.609) 15.302 23.121 ( 2.551 4.310 10.937) 12.029 23.856 ( 0.706 -1.674 0.615) 1.919 24.357 ( -6.919 2.941 7.412) 10.557 25.541 ( 5.011 1.062 -5.735) 7.689 25.904 ( 2.179 13.850 -8.877) 16.594 26.285 ( 0.502 -9.891 6.094) 11.628 26.707 ( 3.063 -19.628 -7.023) 21.071 27.690 ( -27.715 5.791 0.353) 28.315 28.770 ( 25.946 11.941 0.013) 28.562 29.362 ( 2.031 6.184 8.874) 11.005 29.850 ( 0.176 -7.432 -6.615) 9.951 30.039 ( -3.358 -0.305 -3.289) 4.711 30.428 ( -1.576 -0.948 1.623) 2.453 30.606 ( 1.365 0.354 1.010) 1.735 30.646 ( 0.105 1.248 1.038) 1.627 31.924 ( 3.293 4.299 -8.653) 10.208 32.388 ( -1.077 -4.510 7.184) 8.551 32.880 ( -7.923 -1.774 0.156) 8.120 33.161 ( 5.114 0.782 1.843) 5.492 33.224 ( 3.683 -1.862 1.742) 4.480 33.759 ( -6.549 -0.020 -1.090) 6.639 ======================= Grid point 13 (9/35) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.247 ( 6.127 -0.326 0.326) 6.145 3.454 ( 1.070 -4.542 4.542) 6.512 3.583 ( 2.796 0.571 -0.571) 2.910 3.765 ( -0.792 -1.668 1.668) 2.488 3.841 ( -0.861 -1.182 1.182) 1.880 4.271 ( -9.376 0.859 -0.859) 9.455 4.458 ( -1.716 -0.399 0.399) 1.806 4.719 ( -6.302 3.709 -3.709) 8.199 4.822 ( 4.228 -0.581 0.581) 4.307 4.972 ( 4.480 -2.281 2.281) 5.520 5.044 ( 3.736 -0.963 0.963) 3.976 5.567 ( 2.720 -1.540 1.540) 3.485 5.860 ( -1.648 2.315 -2.315) 3.666 5.861 ( -4.088 0.466 -0.466) 4.141 6.300 ( 3.120 -3.392 3.392) 5.722 7.192 ( 8.720 -2.423 2.423) 9.369 7.517 ( 4.933 -7.812 7.812) 12.099 8.279 ( -5.349 -1.659 1.659) 5.842 8.606 ( -7.152 2.296 -2.296) 7.855 8.894 ( 1.289 1.216 -1.216) 2.149 9.091 ( -4.397 6.769 -6.769) 10.535 9.157 ( -8.466 -0.636 0.636) 8.513 9.367 ( -9.873 -8.310 8.310) 15.349 10.369 ( 13.046 3.418 -3.418) 13.913 11.084 ( 7.656 2.702 -2.702) 8.557 11.280 ( 3.210 -2.401 2.401) 4.672 11.305 ( 1.610 3.277 -3.277) 4.906 11.508 ( -3.852 1.843 -1.843) 4.652 11.676 ( -3.347 0.829 -0.829) 3.546 11.770 ( -5.504 0.185 -0.185) 5.510 12.663 ( 0.828 -5.839 5.839) 8.299 13.000 ( -2.916 -2.589 2.589) 4.681 13.241 ( 15.194 4.845 -4.845) 16.667 13.329 ( -11.029 -0.314 0.314) 11.038 13.886 ( 10.158 12.730 -12.730) 20.671 14.071 ( 5.806 4.809 -4.809) 8.942 14.782 ( -1.187 -5.108 5.108) 7.321 14.985 ( -1.370 -7.368 7.368) 10.509 16.084 ( -5.803 -0.878 0.878) 5.935 16.566 ( -26.268 -1.260 1.260) 26.328 16.874 ( 3.340 2.964 -2.964) 5.360 16.967 ( -0.747 0.510 -0.510) 1.038 17.767 ( 27.646 1.475 -1.475) 27.725 18.972 ( -0.615 18.546 -18.546) 26.235 19.768 ( -3.858 -16.624 16.624) 23.825 22.131 ( 1.138 1.135 -1.135) 1.967 22.266 ( 0.020 6.274 -6.274) 8.873 22.679 ( -4.250 -10.705 10.705) 15.725 23.238 ( 4.886 -3.469 3.469) 6.924 23.842 ( -2.669 -1.015 1.015) 3.031 24.430 ( -8.460 -1.908 1.908) 8.880 25.512 ( 6.358 3.408 -3.408) 7.978 25.940 ( 3.403 14.723 -14.723) 21.098 26.356 ( 3.422 -14.714 14.714) 21.088 26.412 ( 0.459 -2.859 2.859) 4.069 27.734 ( -28.870 3.011 -3.011) 29.182 28.855 ( 27.451 6.017 -6.017) 28.739 29.517 ( 1.799 -1.355 1.355) 2.628 29.703 ( 0.463 -0.475 0.475) 0.816 30.013 ( -3.332 1.469 -1.469) 3.926 30.433 ( -1.702 -1.275 1.275) 2.480 30.615 ( 1.330 -0.267 0.267) 1.383 30.662 ( 0.074 0.143 -0.143) 0.215 31.893 ( 3.308 6.558 -6.558) 9.846 32.407 ( -0.319 -6.238 6.238) 8.827 32.869 ( -8.944 -0.771 0.771) 9.011 33.183 ( 6.145 -1.572 1.572) 6.534 33.216 ( 2.496 -1.372 1.372) 3.161 33.753 ( -6.797 0.890 -0.890) 6.912 ======================= Grid point 21 (10/35) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.883 ( 12.126 12.126 25.465) 30.701 2.891 ( 12.397 12.397 27.231) 32.387 3.867 ( -3.587 -3.587 -11.467) 12.539 4.004 ( -5.478 -5.478 -11.522) 13.884 4.184 ( -7.003 -7.003 -3.876) 10.635 4.195 ( -4.643 -4.643 -3.840) 7.606 4.451 ( -0.600 -0.600 1.447) 1.677 4.554 ( -1.912 -1.912 1.343) 3.019 4.739 ( 12.061 12.061 21.719) 27.616 4.916 ( 2.551 2.551 1.016) 3.749 5.051 ( 0.285 0.285 1.885) 1.927 5.705 ( -0.503 -0.503 1.686) 1.830 5.738 ( -1.252 -1.252 -0.040) 1.771 5.928 ( -2.252 -2.252 -11.204) 11.648 5.972 ( 7.161 7.161 14.033) 17.305 7.215 ( 3.866 3.866 4.027) 6.791 7.748 ( -3.347 -3.347 10.902) 11.885 7.972 ( -1.521 -1.521 14.026) 14.190 8.738 ( 1.282 1.282 1.599) 2.417 8.739 ( -3.076 -3.076 -0.263) 4.359 9.014 ( 4.424 4.424 2.994) 6.936 9.191 ( -10.558 -10.558 -24.005) 28.269 9.721 ( -19.337 -19.337 -6.345) 28.073 10.248 ( 16.000 16.000 7.503) 23.839 11.115 ( 12.260 12.260 -11.488) 20.799 11.294 ( 0.221 0.221 -1.689) 1.718 11.448 ( 0.318 0.318 1.480) 1.547 11.560 ( -3.725 -3.725 -3.829) 6.512 11.643 ( -4.144 -4.144 -8.900) 10.657 11.771 ( -3.968 -3.968 -2.253) 6.047 12.262 ( 4.154 4.154 29.200) 29.785 13.080 ( -3.111 -3.111 1.182) 4.556 13.159 ( -1.776 -1.776 3.217) 4.081 13.676 ( 5.440 5.440 -20.890) 22.261 13.775 ( 11.841 11.841 -8.285) 18.683 13.964 ( 8.604 8.604 -4.181) 12.866 14.658 ( -7.714 -7.714 16.120) 19.464 15.551 ( -10.182 -10.182 -20.110) 24.734 16.160 ( -7.599 -7.599 -5.190) 11.935 16.302 ( -13.233 -13.233 6.779) 19.904 16.895 ( 4.450 4.450 -1.500) 6.469 16.918 ( -0.754 -0.754 -0.538) 1.194 17.997 ( 17.320 17.320 -4.038) 24.825 18.763 ( 10.364 10.364 -18.231) 23.393 19.784 ( -9.982 -9.982 22.629) 26.671 22.195 ( 0.051 0.051 -4.394) 4.395 22.218 ( 3.328 3.328 -7.216) 8.615 22.708 ( -8.324 -8.324 12.759) 17.360 23.106 ( 3.966 3.966 15.626) 16.603 23.891 ( -0.201 -0.201 -1.556) 1.582 24.264 ( -3.879 -3.879 10.324) 11.691 25.580 ( 5.142 5.142 -8.350) 11.072 25.810 ( 7.310 7.310 -7.495) 12.769 26.360 ( -4.574 -4.574 2.117) 6.805 26.996 ( -9.194 -9.194 -4.145) 13.647 27.319 ( -10.992 -10.992 -0.328) 15.548 28.877 ( 21.621 21.621 -1.100) 30.596 29.332 ( 4.279 4.279 9.441) 11.214 29.928 ( -3.592 -3.592 -6.122) 7.955 29.993 ( -2.464 -2.464 -4.472) 5.670 30.423 ( -1.754 -1.754 2.200) 3.315 30.619 ( 0.959 0.959 1.234) 1.834 30.632 ( 0.902 0.902 1.278) 1.805 31.915 ( 5.164 5.164 -11.128) 13.310 32.419 ( -3.300 -3.300 9.701) 10.765 32.830 ( -5.904 -5.904 0.061) 8.350 33.189 ( 2.945 2.945 1.771) 4.526 33.288 ( 1.958 1.958 2.906) 4.014 33.692 ( -5.351 -5.351 -1.515) 7.718 ======================= Grid point 22 (11/35) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.299 ( 9.399 6.452 12.878) 17.199 3.384 ( 4.716 11.765 17.925) 21.953 3.708 ( 1.615 -6.639 -5.315) 8.657 3.779 ( -3.878 -2.667 -5.345) 7.121 3.951 ( -0.923 -13.435 -5.506) 14.549 4.121 ( -11.180 -0.595 -2.202) 11.410 4.449 ( -1.575 -2.148 1.914) 3.280 4.563 ( -7.893 1.438 -0.503) 8.038 4.893 ( 6.489 2.930 -2.082) 7.418 5.045 ( 4.268 1.109 4.376) 6.212 5.082 ( 1.527 0.793 1.153) 2.071 5.660 ( 3.987 -4.372 0.940) 5.991 5.774 ( -5.098 2.446 0.372) 5.667 5.812 ( -2.053 0.189 -4.042) 4.537 6.333 ( 5.368 5.317 15.355) 17.113 7.364 ( 11.901 2.646 10.570) 16.136 7.759 ( 5.440 -13.026 8.450) 16.452 8.170 ( -9.519 1.894 9.011) 13.244 8.499 ( -12.709 -8.078 -15.107) 21.331 8.812 ( -6.046 7.396 -1.224) 9.630 8.928 ( -0.561 -0.828 -0.859) 1.318 9.063 ( -4.810 -0.022 -3.214) 5.785 9.430 ( -11.632 -15.668 2.914) 19.730 10.479 ( 15.727 10.895 -2.012) 19.237 11.134 ( 9.937 8.150 -6.021) 14.193 11.273 ( 1.604 3.587 -5.072) 6.416 11.388 ( 1.674 -3.918 -4.435) 6.150 11.459 ( -0.315 -2.139 0.184) 2.170 11.595 ( -5.506 1.868 -0.143) 5.816 11.701 ( -6.724 -3.827 0.221) 7.740 12.690 ( 1.862 2.328 20.682) 20.896 13.012 ( -4.623 -6.114 0.319) 7.672 13.185 ( -8.645 -1.182 2.617) 9.109 13.466 ( 21.268 4.216 -15.456) 26.627 13.795 ( 9.175 18.828 -18.274) 27.796 14.071 ( 8.877 9.768 -3.941) 13.775 14.797 ( -3.086 -3.953 15.728) 16.508 15.148 ( -5.098 -15.035 -9.061) 18.280 16.021 ( -7.564 -4.845 -0.572) 9.001 16.269 ( -25.162 -10.981 10.452) 29.376 16.890 ( 5.240 3.235 -4.332) 7.529 16.932 ( 1.624 4.670 -3.561) 6.093 18.116 ( 26.819 6.868 -2.765) 27.822 18.697 ( 1.307 18.217 -20.229) 27.254 19.903 ( -8.904 -14.316 18.702) 25.180 22.142 ( 2.355 0.919 -3.199) 4.077 22.190 ( 0.982 5.098 -5.919) 7.874 22.746 ( -8.572 -11.151 12.476) 18.800 23.356 ( 6.423 0.070 13.218) 14.696 23.814 ( -4.885 -3.335 -3.413) 6.829 24.326 ( -10.196 -4.391 6.689) 12.960 25.571 ( 10.871 6.638 -5.718) 13.962 25.803 ( 5.362 12.530 -13.764) 19.370 26.415 ( 0.147 -1.200 11.817) 11.879 26.718 ( 4.257 -21.881 0.889) 22.309 27.271 ( -27.917 3.110 -2.963) 28.246 29.080 ( 25.204 16.195 -8.349) 31.100 29.524 ( 3.343 4.002 8.620) 10.075 29.769 ( -0.128 -6.288 -5.295) 8.221 29.932 ( -4.771 1.044 -3.166) 5.820 30.427 ( -2.261 -2.008 2.186) 3.732 30.637 ( 1.376 0.052 0.554) 1.485 30.657 ( 0.123 0.758 0.271) 0.814 31.856 ( 5.906 7.516 -9.778) 13.674 32.496 ( -0.818 -6.117 9.847) 11.621 32.761 ( -9.680 -3.773 0.409) 10.397 33.253 ( 3.281 1.135 3.369) 4.838 33.306 ( 3.976 -2.998 0.906) 5.061 33.630 ( -8.952 -1.084 -0.853) 9.058 ======================= Grid point 31 (12/35) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.539 ( -2.548 -2.548 2.548) 4.414 3.549 ( 1.259 1.259 -7.612) 7.818 3.549 ( 5.494 5.494 0.859) 7.818 3.868 ( -7.856 -7.856 -1.097) 11.164 3.868 ( -1.887 -1.887 10.840) 11.164 3.961 ( -0.585 -0.585 0.585) 1.014 4.475 ( -3.724 -3.724 0.472) 5.287 4.475 ( -1.556 -1.556 4.808) 5.287 4.927 ( 4.351 4.351 -4.351) 7.537 5.099 ( 0.603 0.603 -1.087) 1.382 5.099 ( 0.926 0.926 -0.441) 1.382 5.715 ( -0.720 -0.720 0.720) 1.247 5.747 ( -1.116 -1.116 -1.442) 2.137 5.747 ( 0.589 0.589 1.968) 2.137 6.479 ( -2.026 -2.026 2.026) 3.509 7.754 ( -7.262 -7.262 -12.920) 16.505 7.754 ( 6.193 6.193 13.990) 16.505 8.178 ( -7.846 -7.846 2.387) 11.349 8.178 ( -4.207 -4.207 9.665) 11.349 8.739 ( 0.564 0.564 -0.564) 0.976 8.954 ( -2.928 -2.928 -1.340) 4.352 8.954 ( -0.082 -0.082 4.351) 4.352 9.400 ( -8.186 -8.186 8.186) 14.179 10.580 ( 10.478 10.478 -10.478) 18.149 11.201 ( 5.223 5.223 -10.258) 12.640 11.201 ( 8.579 8.579 -3.545) 12.640 11.337 ( 0.223 0.223 -0.223) 0.387 11.531 ( -2.521 -2.521 -1.890) 4.035 11.531 ( 0.419 0.419 3.991) 4.035 11.640 ( -5.533 -5.533 5.533) 9.584 12.911 ( -7.973 -7.973 -0.771) 11.301 12.911 ( -2.144 -2.144 10.887) 11.301 13.148 ( -5.979 -5.979 5.979) 10.355 13.622 ( 13.449 13.449 -25.767) 32.026 13.622 ( 21.661 21.661 -9.343) 32.026 14.109 ( 8.450 8.450 -8.450) 14.637 14.967 ( -9.120 -9.120 -1.318) 12.965 14.967 ( -2.162 -2.162 12.600) 12.965 15.955 ( -4.409 -4.409 4.409) 7.636 16.169 ( -19.397 -19.397 19.397) 33.597 16.906 ( 4.587 4.587 -5.951) 8.803 16.906 ( 5.496 5.496 -4.133) 8.803 18.425 ( 6.884 6.884 -24.477) 26.342 18.425 ( 18.613 18.613 -1.020) 26.342 19.972 ( -13.960 -13.960 13.960) 24.180 22.145 ( 2.680 2.680 -3.992) 5.504 22.145 ( 3.554 3.554 -2.242) 5.504 22.772 ( -11.219 -11.219 11.219) 19.432 23.627 ( -7.480 -7.480 -7.747) 13.112 23.627 ( 2.671 2.671 12.556) 13.112 24.297 ( -8.348 -8.348 8.348) 14.459 25.675 ( 7.420 7.420 -15.284) 18.540 25.675 ( 12.663 12.663 -4.799) 18.540 26.530 ( -3.058 -3.058 3.058) 5.296 26.890 ( -13.459 -13.459 -4.944) 19.666 26.890 ( -1.190 -1.190 19.594) 19.666 29.201 ( 17.944 17.944 -17.944) 31.079 29.676 ( -3.103 -3.103 -4.659) 6.400 29.676 ( 2.072 2.072 5.690) 6.400 29.863 ( -0.119 -0.119 0.119) 0.207 30.427 ( -2.382 -2.382 2.382) 4.126 30.655 ( 0.081 0.081 -0.626) 0.636 30.655 ( 0.444 0.444 0.101) 0.636 31.828 ( 8.299 8.299 -8.299) 14.374 32.628 ( -8.182 -8.182 -0.110) 11.572 32.628 ( -2.654 -2.654 10.946) 11.572 33.329 ( -0.808 -0.808 -1.356) 1.773 33.329 ( 0.634 0.634 1.529) 1.773 33.542 ( -3.594 -3.594 3.594) 6.226 ======================= Grid point 102 (13/35) ======================= q-point: ( 0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.157 ( 23.011 23.011 23.011) 39.857 2.157 ( 23.011 23.011 23.011) 39.857 3.676 ( 35.514 35.514 35.514) 61.512 4.255 ( -7.200 -7.200 -7.200) 12.470 4.290 ( -3.405 -3.405 -3.405) 5.897 4.292 ( -4.717 -4.717 -4.717) 8.169 4.292 ( -4.717 -4.717 -4.717) 8.169 4.503 ( -1.768 -1.768 -1.768) 3.063 4.503 ( -1.768 -1.768 -1.768) 3.063 4.979 ( -0.131 -0.131 -0.131) 0.227 4.979 ( -0.131 -0.131 -0.131) 0.227 5.729 ( -0.768 -0.768 -0.768) 1.331 5.729 ( -0.768 -0.768 -0.768) 1.331 5.814 ( 0.715 0.715 0.715) 1.238 6.298 ( -11.507 -11.507 -11.507) 19.930 7.109 ( 4.903 4.903 4.903) 8.493 7.617 ( 3.153 3.153 3.153) 5.462 7.617 ( 3.153 3.153 3.153) 5.462 8.691 ( 1.391 1.391 1.391) 2.409 8.691 ( 1.391 1.391 1.391) 2.409 8.896 ( 5.489 5.489 5.489) 9.508 9.832 ( 20.027 20.027 20.027) 34.689 9.917 ( -16.027 -16.027 -16.027) 27.759 9.917 ( -16.027 -16.027 -16.027) 27.759 11.346 ( -0.166 -0.166 -0.166) 0.287 11.346 ( -0.166 -0.166 -0.166) 0.287 11.453 ( 16.465 16.465 16.465) 28.519 11.598 ( -2.816 -2.816 -2.816) 4.877 11.598 ( -2.816 -2.816 -2.816) 4.877 11.771 ( -2.934 -2.934 -2.934) 5.082 11.987 ( -8.441 -8.441 -8.441) 14.621 13.048 ( 2.138 2.138 2.138) 3.704 13.048 ( 2.138 2.138 2.138) 3.704 13.659 ( 9.478 9.478 9.478) 16.416 14.194 ( -4.898 -4.898 -4.898) 8.483 14.225 ( -2.477 -2.477 -2.477) 4.290 14.225 ( -2.477 -2.477 -2.477) 4.290 16.202 ( -10.911 -10.911 -10.911) 18.898 16.202 ( -10.911 -10.911 -10.911) 18.898 16.332 ( -7.138 -7.138 -7.138) 12.364 16.863 ( 2.376 2.376 2.376) 4.116 16.863 ( 2.376 2.376 2.376) 4.116 18.037 ( 7.800 7.800 7.800) 13.510 19.175 ( 2.570 2.570 2.570) 4.451 19.175 ( 2.570 2.570 2.570) 4.451 22.288 ( -1.974 -1.974 -1.974) 3.419 22.438 ( -0.495 -0.495 -0.495) 0.858 22.438 ( -0.495 -0.495 -0.495) 0.858 22.772 ( 7.305 7.305 7.305) 12.653 23.956 ( 3.626 3.626 3.626) 6.280 23.956 ( 3.626 3.626 3.626) 6.280 25.810 ( -1.683 -1.683 -1.683) 2.915 25.810 ( -1.683 -1.683 -1.683) 2.915 26.459 ( -3.689 -3.689 -3.689) 6.390 27.255 ( -6.274 -6.274 -6.274) 10.867 27.255 ( -6.274 -6.274 -6.274) 10.867 28.687 ( 14.467 14.467 14.467) 25.057 29.119 ( 5.517 5.517 5.517) 9.557 30.096 ( -4.063 -4.063 -4.063) 7.038 30.096 ( -4.063 -4.063 -4.063) 7.038 30.391 ( -0.133 -0.133 -0.133) 0.230 30.582 ( 1.659 1.659 1.659) 2.873 30.582 ( 1.659 1.659 1.659) 2.873 32.188 ( -0.551 -0.551 -0.551) 0.955 32.188 ( -0.551 -0.551 -0.551) 0.955 32.866 ( -2.990 -2.990 -2.990) 5.179 33.175 ( 3.219 3.219 3.219) 5.575 33.175 ( 3.219 3.219 3.219) 5.575 33.757 ( -4.199 -4.199 -4.199) 7.273 ======================= Grid point 103 (14/35) ======================= q-point: ( 0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.770 ( 15.311 20.897 20.897) 33.284 2.796 ( 12.161 21.676 21.676) 32.979 3.928 ( -1.465 -9.535 -9.535) 13.565 4.069 ( -2.720 -8.684 -8.684) 12.579 4.141 ( -4.365 -7.960 -7.960) 12.074 4.190 ( -9.777 -3.385 -3.385) 10.886 4.434 ( -0.624 -1.319 -1.319) 1.967 4.517 ( -3.033 4.408 4.408) 6.933 4.656 ( 13.011 21.863 21.863) 33.545 4.946 ( 6.097 -0.747 -0.747) 6.188 5.034 ( -0.395 2.087 2.087) 2.978 5.679 ( 1.724 -2.190 -2.190) 3.544 5.740 ( -3.393 1.474 1.474) 3.982 5.929 ( 6.392 8.434 8.434) 13.533 6.010 ( -4.034 -8.418 -8.418) 12.570 7.217 ( 5.483 3.103 3.103) 7.023 7.612 ( 8.522 -0.305 -0.305) 8.533 7.869 ( -10.904 10.549 10.549) 18.479 8.720 ( -1.651 -0.605 -0.605) 1.859 8.737 ( -1.172 2.681 2.681) 3.969 9.029 ( 7.381 2.722 2.722) 8.325 9.339 ( -7.558 -18.396 -18.396) 27.091 9.579 ( -24.878 -13.109 -13.109) 31.026 10.310 ( 16.761 13.729 13.729) 25.649 11.288 ( 8.874 -2.159 -2.159) 9.384 11.344 ( 2.093 -1.416 -1.416) 2.896 11.485 ( -0.792 -3.098 -3.098) 4.453 11.501 ( 0.095 -1.930 -1.930) 2.731 11.673 ( -5.114 -3.981 -3.981) 7.606 11.775 ( -6.377 -5.596 -5.596) 10.164 12.045 ( 4.012 20.866 20.866) 29.780 13.033 ( 0.233 -1.948 -1.948) 2.764 13.125 ( -7.537 1.893 1.893) 7.999 13.873 ( 17.631 -11.394 -11.394) 23.885 13.910 ( 11.756 8.367 8.367) 16.679 14.240 ( 0.237 0.327 0.327) 0.520 14.322 ( -9.684 6.590 6.590) 13.440 15.653 ( 2.056 -21.276 -21.276) 30.159 16.074 ( -15.499 -4.293 -4.293) 16.646 16.182 ( -22.858 -3.766 -3.766) 23.470 16.921 ( 3.178 1.382 1.382) 3.731 16.937 ( 2.251 2.597 2.597) 4.308 18.164 ( 23.029 2.119 2.119) 23.223 19.114 ( 4.520 -0.640 -0.640) 4.610 19.400 ( -8.921 6.649 6.649) 12.962 22.225 ( 0.793 -2.418 -2.418) 3.511 22.354 ( 1.985 -2.030 -2.030) 3.490 22.498 ( -5.926 1.484 1.484) 6.286 23.019 ( 4.874 9.805 9.805) 14.698 23.919 ( 5.771 -2.786 -2.786) 6.988 24.141 ( -9.357 5.462 5.462) 12.133 25.701 ( 8.844 -2.606 -2.606) 9.581 25.899 ( -3.431 5.563 5.563) 8.583 26.338 ( 2.975 -4.853 -4.853) 7.481 26.896 ( 3.649 -14.032 -14.032) 20.177 27.274 ( -26.867 1.816 1.816) 26.990 29.043 ( 21.984 10.838 10.838) 26.800 29.296 ( 4.497 7.011 7.011) 10.887 29.940 ( -0.540 -6.294 -6.294) 8.917 30.014 ( -5.710 -2.469 -2.469) 6.693 30.392 ( -1.450 0.117 0.117) 1.460 30.615 ( 1.826 0.953 0.953) 2.269 30.631 ( 0.433 1.504 1.504) 2.170 32.083 ( 6.622 -3.177 -3.177) 8.002 32.274 ( -4.739 2.986 2.986) 6.348 32.787 ( -6.735 -2.629 -2.629) 7.693 33.226 ( 5.502 1.454 1.454) 5.874 33.258 ( 3.719 1.337 1.337) 4.172 33.659 ( -8.915 -2.384 -2.384) 9.532 ======================= Grid point 104 (15/35) ======================= q-point: ( 0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.265 ( 10.701 13.165 13.165) 21.474 3.316 ( 5.283 14.824 14.824) 21.619 3.705 ( 3.243 -5.802 -5.802) 8.823 3.813 ( -1.067 -8.612 -8.612) 12.226 3.885 ( -1.930 -8.786 -8.786) 12.574 4.127 ( -12.032 -1.150 -1.150) 12.141 4.415 ( -3.601 -0.284 -0.284) 3.623 4.577 ( -11.897 1.188 1.188) 12.015 4.932 ( 8.328 -0.264 -0.264) 8.336 5.023 ( 8.345 4.306 4.306) 10.330 5.084 ( 2.824 1.402 1.402) 3.451 5.619 ( 4.099 -1.600 -1.600) 4.682 5.787 ( -5.209 1.161 1.161) 5.462 5.859 ( -3.065 -2.495 -2.495) 4.674 6.259 ( 7.062 10.772 10.772) 16.791 7.310 ( 12.194 3.747 3.747) 13.296 7.581 ( 9.004 -2.102 -2.102) 9.481 8.117 ( -10.851 5.599 5.599) 13.433 8.560 ( -9.478 -8.952 -8.952) 15.814 8.879 ( -10.700 8.387 8.387) 15.974 8.929 ( 0.525 -2.906 -2.906) 4.144 9.183 ( 2.610 1.119 1.119) 3.052 9.200 ( -19.765 -13.582 -13.582) 27.561 10.573 ( 16.551 4.980 4.980) 17.988 11.243 ( 9.901 -0.938 -0.938) 9.990 11.310 ( 3.760 -0.183 -0.183) 3.769 11.387 ( 2.235 -3.543 -3.543) 5.487 11.464 ( -4.216 -0.712 -0.712) 4.334 11.617 ( -6.396 -0.025 -0.025) 6.396 11.679 ( -7.860 -1.896 -1.896) 8.305 12.544 ( 3.053 12.718 12.718) 18.243 12.955 ( -4.089 -3.245 -3.245) 6.146 13.153 ( -12.127 0.339 0.339) 12.137 13.617 ( 24.968 -5.889 -5.889) 26.320 14.102 ( 12.169 4.957 4.957) 14.044 14.228 ( 7.549 -1.305 -1.305) 7.771 14.585 ( -4.557 12.113 12.113) 17.726 15.084 ( -0.059 -18.364 -18.364) 25.970 15.984 ( -9.443 -1.823 -1.823) 9.788 16.114 ( -33.549 -1.214 -1.214) 33.593 16.944 ( 4.075 0.396 0.396) 4.114 16.988 ( 2.015 0.943 0.943) 2.416 18.190 ( 29.500 0.209 0.209) 29.501 19.115 ( -0.813 0.243 0.243) 0.882 19.527 ( -7.698 2.389 2.389) 8.407 22.172 ( 2.280 -1.132 -1.132) 2.786 22.321 ( -0.140 -0.512 -0.512) 0.737 22.524 ( -5.699 0.458 0.458) 5.736 23.260 ( 7.117 6.080 6.080) 11.161 23.820 ( -1.460 -3.330 -3.330) 4.931 24.241 ( -13.556 1.754 1.754) 13.781 25.668 ( 11.969 -0.169 -0.169) 11.972 26.115 ( 1.182 9.292 9.292) 13.194 26.225 ( 5.974 -2.520 -2.520) 6.956 26.513 ( 2.109 -12.478 -12.478) 17.773 27.319 ( -30.989 1.010 1.010) 31.022 29.258 ( 26.346 4.176 4.176) 27.000 29.490 ( 3.561 6.292 6.292) 9.584 29.761 ( 0.717 -5.981 -5.981) 8.489 29.966 ( -5.726 -0.938 -0.938) 5.878 30.395 ( -2.103 0.072 0.072) 2.105 30.633 ( 1.694 0.338 0.338) 1.761 30.661 ( 0.189 0.574 0.574) 0.833 32.022 ( 6.489 -1.160 -1.160) 6.693 32.339 ( -1.485 1.388 1.388) 2.461 32.730 ( -10.309 -1.213 -1.213) 10.451 33.253 ( 5.472 0.506 0.506) 5.519 33.259 ( 4.175 -0.536 -0.536) 4.244 33.630 ( -11.108 -0.168 -0.168) 11.110 ======================= Grid point 109 (16/35) ======================= q-point: (-0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( 45.866 0.000 0.000) 45.866 1.319 ( 45.866 0.000 0.000) 45.866 2.197 ( 76.486 0.000 0.000) 76.486 4.363 ( -1.202 -0.000 -0.000) 1.202 4.363 ( -1.202 -0.000 -0.000) 1.202 4.392 ( 1.029 0.000 0.000) 1.029 4.562 ( -10.406 -0.000 -0.000) 10.406 4.584 ( -3.418 -0.000 -0.000) 3.418 4.584 ( -3.418 -0.000 -0.000) 3.418 5.005 ( -5.607 -0.000 -0.000) 5.607 5.083 ( -1.081 -0.000 -0.000) 1.081 5.761 ( 0.768 0.000 0.000) 0.768 5.761 ( 0.768 0.000 0.000) 0.768 5.845 ( -10.529 -0.000 -0.000) 10.529 6.692 ( -32.255 -0.000 -0.000) 32.255 6.870 ( 11.501 0.000 0.000) 11.501 7.621 ( 10.678 0.000 0.000) 10.678 7.621 ( 10.678 0.000 0.000) 10.678 8.661 ( 1.883 0.000 0.000) 1.883 8.669 ( 4.426 0.000 0.000) 4.426 8.669 ( 4.426 0.000 0.000) 4.426 8.943 ( 29.524 0.000 0.000) 29.524 10.495 ( -17.953 -0.000 -0.000) 17.953 10.640 ( -9.015 -0.000 -0.000) 9.015 10.640 ( -9.015 -0.000 -0.000) 9.015 11.415 ( 0.543 0.000 0.000) 0.543 11.415 ( 0.543 0.000 0.000) 0.543 11.566 ( -0.102 -0.000 -0.000) 0.102 11.735 ( 11.993 0.000 0.000) 11.993 11.900 ( 0.150 0.000 0.000) 0.150 12.271 ( -15.219 -0.000 -0.000) 15.219 12.950 ( 6.693 0.000 0.000) 6.693 12.950 ( 6.693 0.000 0.000) 6.693 13.274 ( 8.588 0.000 0.000) 8.588 14.202 ( -18.069 -0.000 -0.000) 18.069 14.202 ( -18.069 -0.000 -0.000) 18.069 14.643 ( 10.931 0.000 0.000) 10.931 16.477 ( -3.618 -0.000 -0.000) 3.618 16.477 ( -3.618 -0.000 -0.000) 3.618 16.642 ( -7.145 -0.000 -0.000) 7.145 17.061 ( 7.890 0.000 0.000) 7.890 17.061 ( 7.890 0.000 0.000) 7.890 17.109 ( -26.426 -0.000 -0.000) 26.426 18.804 ( -13.111 -0.000 -0.000) 13.111 19.455 ( 24.608 0.000 0.000) 24.608 22.301 ( -7.792 -0.000 -0.000) 7.792 22.351 ( -3.724 -0.000 -0.000) 3.724 22.595 ( 11.007 0.000 0.000) 11.007 22.595 ( 11.007 0.000 0.000) 11.007 23.756 ( 3.871 0.000 0.000) 3.871 23.924 ( 13.387 0.000 0.000) 13.387 25.819 ( -10.084 -0.000 -0.000) 10.084 25.819 ( -10.084 -0.000 -0.000) 10.084 26.725 ( -1.929 -0.000 -0.000) 1.929 27.592 ( 3.658 0.000 0.000) 3.658 27.592 ( 3.658 0.000 0.000) 3.658 27.868 ( -3.700 -0.000 -0.000) 3.700 28.956 ( 6.483 0.000 0.000) 6.483 30.236 ( -6.186 -0.000 -0.000) 6.186 30.236 ( -6.186 -0.000 -0.000) 6.186 30.418 ( 2.021 0.000 0.000) 2.021 30.515 ( 3.565 0.000 0.000) 3.565 30.515 ( 3.565 0.000 0.000) 3.565 32.091 ( -10.017 -0.000 -0.000) 10.017 32.311 ( 4.630 0.000 0.000) 4.630 33.022 ( 2.725 0.000 0.000) 2.725 33.022 ( 2.725 0.000 0.000) 2.725 33.038 ( 2.587 0.000 0.000) 2.587 33.906 ( -1.975 -0.000 -0.000) 1.975 ======================= Grid point 112 (17/35) ======================= q-point: ( 0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.232 ( 12.419 12.419 15.616) 23.501 3.251 ( 12.692 12.692 18.548) 25.811 3.786 ( -2.007 -2.007 -6.572) 7.159 3.875 ( -3.427 -3.427 -11.766) 12.725 3.980 ( -7.472 -7.472 -6.525) 12.419 4.010 ( -7.538 -7.538 -1.600) 10.780 4.400 ( -2.767 -2.767 -0.279) 3.923 4.450 ( -4.988 -4.988 1.236) 7.162 5.006 ( 4.928 4.928 -1.561) 7.142 5.056 ( 7.726 7.726 6.846) 12.894 5.082 ( 1.656 1.656 2.989) 3.797 5.694 ( 0.005 0.005 0.935) 0.935 5.710 ( -0.598 -0.598 0.159) 0.860 5.853 ( -3.116 -3.116 -5.984) 7.432 6.230 ( 10.205 10.205 14.194) 20.242 7.378 ( 8.644 8.644 7.939) 14.576 7.736 ( 2.549 2.549 2.582) 4.434 7.915 ( -2.341 -2.341 11.588) 12.052 8.582 ( -8.579 -8.579 -16.203) 20.241 8.721 ( -4.867 -4.867 1.446) 7.034 8.982 ( -4.125 -4.125 -10.308) 11.844 9.087 ( -5.563 -5.563 -7.300) 10.732 9.233 ( -7.103 -7.103 4.742) 11.108 10.658 ( 12.774 12.774 5.700) 18.943 11.331 ( 4.020 4.020 -5.063) 7.613 11.340 ( 2.658 2.658 -2.211) 4.361 11.448 ( -0.387 -0.387 1.204) 1.323 11.449 ( -3.179 -3.179 -2.226) 5.016 11.530 ( -4.414 -4.414 -3.834) 7.326 11.639 ( -4.829 -4.829 -2.929) 7.431 12.464 ( 8.961 8.961 19.671) 23.400 12.967 ( -4.513 -4.513 -3.621) 7.338 13.040 ( -5.999 -5.999 1.478) 8.612 13.948 ( 14.255 14.255 -13.022) 24.000 14.119 ( 12.038 12.038 -5.324) 17.837 14.204 ( 8.240 8.240 1.210) 11.715 14.484 ( -4.535 -4.535 20.984) 21.943 15.303 ( -7.801 -7.801 -24.792) 27.136 15.780 ( -22.266 -22.266 8.309) 32.567 15.948 ( -7.289 -7.289 -4.061) 11.080 16.975 ( 2.803 2.803 -0.280) 3.974 16.989 ( 2.364 2.364 0.344) 3.361 18.449 ( 15.055 15.055 0.626) 21.300 19.026 ( 8.123 8.123 -17.977) 21.334 19.489 ( -10.977 -10.977 19.348) 24.806 22.207 ( 0.923 0.923 -1.906) 2.310 22.300 ( 2.427 2.427 -7.052) 7.843 22.495 ( -6.690 -6.690 8.098) 12.453 23.264 ( 7.488 7.488 12.057) 16.047 23.868 ( -1.449 -1.449 -9.525) 9.743 24.093 ( -8.268 -8.268 6.588) 13.421 25.794 ( 10.197 10.197 -3.960) 14.955 25.986 ( 5.625 5.625 4.183) 8.987 26.314 ( 0.706 0.706 -0.735) 1.240 26.751 ( -8.418 -8.418 -7.441) 14.040 26.963 ( -14.315 -14.315 0.237) 20.246 29.419 ( 16.749 16.749 3.304) 23.915 29.469 ( 5.421 5.421 7.610) 10.802 29.836 ( -2.795 -2.795 -6.516) 7.621 29.906 ( -3.865 -3.865 -1.896) 5.785 30.379 ( -1.307 -1.307 0.747) 1.994 30.647 ( 0.958 0.958 0.545) 1.460 30.654 ( 0.657 0.657 0.775) 1.210 32.078 ( 6.451 6.451 -8.898) 12.745 32.325 ( -3.117 -3.117 10.340) 11.241 32.657 ( -6.549 -6.549 -2.477) 9.588 33.282 ( 3.285 3.285 -0.707) 4.700 33.329 ( 1.020 1.020 1.760) 2.276 33.519 ( -6.542 -6.542 -0.669) 9.276 ======================= Grid point 113 (18/35) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.482 ( 6.783 0.553 -0.553) 6.828 3.557 ( 8.313 -3.188 3.188) 9.457 3.693 ( 3.574 3.888 -3.888) 6.558 3.746 ( -0.237 -0.300 0.300) 0.486 3.791 ( -3.282 -2.122 2.122) 4.446 3.955 ( -10.618 -0.571 0.571) 10.648 4.371 ( -3.874 -2.672 2.672) 5.412 4.428 ( -9.831 -1.223 1.223) 9.982 5.027 ( 6.787 2.302 -2.302) 7.528 5.130 ( 4.382 1.024 -1.024) 4.615 5.130 ( 2.326 0.682 -0.682) 2.518 5.680 ( 4.081 -1.103 1.103) 4.369 5.735 ( -2.742 -0.047 0.047) 2.743 5.783 ( -3.400 1.410 -1.410) 3.942 6.427 ( 4.445 -1.240 1.240) 4.779 7.611 ( 19.768 -2.622 2.622) 20.113 7.731 ( 8.847 -4.021 4.021) 10.517 8.030 ( -9.195 -2.770 2.770) 9.995 8.257 ( -16.905 6.395 -6.395) 19.172 8.679 ( -20.300 -3.704 3.704) 20.965 8.918 ( -0.020 -0.500 0.500) 0.707 8.955 ( -4.047 0.056 -0.056) 4.048 9.256 ( 1.328 -2.168 2.168) 3.342 10.791 ( 12.860 4.198 -4.198) 14.164 11.318 ( 6.411 3.011 -3.011) 7.696 11.366 ( 1.869 3.036 -3.036) 4.682 11.374 ( 0.205 1.143 -1.143) 1.630 11.431 ( 2.174 -3.450 3.450) 5.342 11.541 ( -4.957 0.315 -0.315) 4.977 11.550 ( -7.710 -0.922 0.922) 7.820 12.714 ( 3.228 -4.588 4.588) 7.247 12.861 ( -6.304 -1.037 1.037) 6.472 13.010 ( -9.896 -3.120 3.120) 10.835 13.938 ( 30.629 7.428 -7.428) 32.380 14.181 ( 9.693 15.050 -15.050) 23.387 14.302 ( 8.420 4.814 -4.814) 10.828 14.730 ( -1.389 -6.638 6.638) 9.490 14.907 ( -5.151 -2.471 2.471) 6.225 15.696 ( -31.903 -11.724 11.724) 35.954 15.862 ( -7.728 -1.958 1.958) 8.209 16.991 ( 3.732 1.531 -1.531) 4.314 17.008 ( 1.930 1.796 -1.796) 3.190 18.570 ( 26.974 3.026 -3.026) 27.311 18.942 ( -1.514 17.050 -17.050) 24.160 19.552 ( -11.710 -15.149 15.149) 24.416 22.199 ( 3.888 1.087 -1.087) 4.181 22.266 ( -0.061 4.861 -4.861) 6.875 22.506 ( -7.089 -7.525 7.525) 12.788 23.466 ( 10.975 -3.331 3.331) 11.944 23.722 ( -5.558 3.307 -3.307) 7.264 24.084 ( -13.598 -5.705 5.705) 15.811 25.848 ( 17.270 4.183 -4.183) 18.255 26.060 ( 4.012 14.817 -14.817) 21.335 26.425 ( 0.056 -3.180 3.180) 4.498 26.485 ( 4.417 -15.265 15.265) 22.036 26.896 ( -28.771 0.626 -0.626) 28.784 29.564 ( 19.150 7.166 -7.166) 21.666 29.613 ( 5.025 -1.207 1.207) 5.307 29.715 ( -0.271 0.658 -0.658) 0.969 29.868 ( -5.798 0.293 -0.293) 5.813 30.375 ( -1.826 -1.090 1.090) 2.389 30.657 ( 1.168 0.017 -0.017) 1.168 30.666 ( 0.173 0.234 -0.234) 0.373 32.057 ( 7.882 7.353 -7.353) 13.049 32.400 ( 0.201 -7.339 7.339) 10.380 32.573 ( -11.490 -1.132 1.132) 11.601 33.310 ( 3.224 -0.381 0.381) 3.269 33.325 ( 3.073 -0.699 0.699) 3.228 33.478 ( -9.802 -0.835 0.835) 9.873 ======================= Grid point 118 (19/35) ======================= q-point: (-0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.007 ( 40.221 -10.592 0.000) 41.593 2.033 ( 39.427 -13.891 0.000) 41.802 3.368 ( 62.347 -21.772 0.000) 66.039 4.267 ( -11.737 7.839 -0.000) 14.114 4.302 ( -5.695 3.632 -0.000) 6.755 4.359 ( -3.579 2.781 -0.000) 4.532 4.409 ( -1.483 -0.876 -0.000) 1.723 4.508 ( -3.177 4.612 -0.000) 5.600 4.584 ( -1.042 -4.980 0.000) 5.088 4.914 ( -3.614 2.561 -0.000) 4.429 5.061 ( -0.248 1.058 -0.000) 1.087 5.717 ( -1.924 2.176 -0.000) 2.904 5.765 ( 0.517 1.098 -0.000) 1.214 5.802 ( -0.141 -2.538 0.000) 2.542 6.266 ( -23.765 3.679 -0.000) 24.048 7.035 ( 7.475 -3.174 0.000) 8.121 7.701 ( 13.371 11.166 0.000) 17.420 7.835 ( 13.670 -5.948 0.000) 14.908 8.676 ( 2.164 0.354 0.000) 2.193 8.753 ( 6.532 -1.017 0.000) 6.610 8.771 ( 4.744 -3.392 0.000) 5.832 9.418 ( 15.534 -17.686 0.000) 23.539 10.034 ( -18.534 19.072 -0.000) 26.594 10.436 ( -11.135 9.138 -0.000) 14.405 10.690 ( -10.037 -18.549 0.000) 21.090 11.368 ( 1.165 5.168 -0.000) 5.297 11.414 ( 0.431 1.423 -0.000) 1.487 11.618 ( -0.669 -3.986 0.000) 4.042 11.868 ( 0.564 3.577 -0.000) 3.622 11.927 ( 14.109 1.722 0.000) 14.214 12.022 ( -12.386 3.244 -0.000) 12.804 13.026 ( 5.391 1.860 0.000) 5.703 13.096 ( 6.625 -6.851 0.000) 9.530 13.439 ( 6.274 -6.576 0.000) 9.089 13.884 ( -20.696 5.220 -0.000) 21.345 13.977 ( -21.202 -7.932 -0.000) 22.638 14.747 ( 13.034 8.706 0.000) 15.675 16.227 ( -16.446 19.141 -0.000) 25.236 16.372 ( -4.412 6.471 -0.000) 7.832 16.592 ( -10.073 -9.558 -0.000) 13.886 16.744 ( -1.883 1.054 -0.000) 2.158 17.139 ( 8.000 5.247 0.000) 9.567 17.355 ( -3.439 -16.600 0.000) 16.952 18.670 ( -16.991 -11.675 -0.000) 20.616 19.738 ( 24.830 7.859 0.000) 26.044 22.214 ( -7.690 -2.796 -0.000) 8.183 22.282 ( -5.214 0.667 -0.000) 5.257 22.735 ( 14.923 6.030 0.000) 16.095 22.803 ( 14.616 -3.379 0.000) 15.002 23.820 ( 5.222 0.510 0.000) 5.246 24.132 ( 14.177 -2.167 0.000) 14.342 25.654 ( -11.292 1.263 -0.000) 11.362 25.723 ( -12.215 -7.984 -0.000) 14.593 26.613 ( -1.128 10.972 -0.000) 11.030 27.352 ( -2.238 23.522 -0.000) 23.629 27.689 ( 2.487 -7.159 0.000) 7.578 28.076 ( -1.689 -21.926 0.000) 21.991 29.085 ( 8.939 -2.797 0.000) 9.366 30.118 ( -6.323 4.257 -0.000) 7.622 30.145 ( -6.015 0.535 -0.000) 6.039 30.441 ( 2.620 1.220 0.000) 2.890 30.560 ( 2.608 -0.227 0.000) 2.618 30.572 ( 2.556 -1.719 0.000) 3.081 31.952 ( -11.849 -2.202 -0.000) 12.052 32.384 ( 6.820 1.087 0.000) 6.906 33.003 ( 1.685 4.019 -0.000) 4.357 33.071 ( 4.211 0.128 0.000) 4.213 33.135 ( 3.646 -3.635 0.000) 5.148 33.857 ( -2.649 1.765 -0.000) 3.183 ======================= Grid point 128 (20/35) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.673 ( 31.190 -12.487 0.000) 33.597 2.737 ( 31.154 -16.095 0.000) 35.066 3.890 ( -12.235 7.320 -0.000) 14.258 4.112 ( -8.879 7.998 -0.000) 11.950 4.230 ( -6.006 5.912 -0.000) 8.427 4.291 ( 2.432 0.161 0.000) 2.438 4.440 ( 13.525 -4.751 0.000) 14.335 4.506 ( 11.766 -4.797 0.000) 12.706 4.691 ( 4.351 -9.011 0.000) 10.007 4.853 ( 1.506 2.963 -0.000) 3.324 5.051 ( 1.305 1.520 -0.000) 2.004 5.671 ( -0.623 4.473 -0.000) 4.516 5.813 ( 5.765 -3.688 0.000) 6.844 5.866 ( 6.605 -4.079 0.000) 7.763 5.966 ( -12.779 2.015 -0.000) 12.937 7.143 ( 4.131 -0.695 0.000) 4.189 7.706 ( 12.875 14.242 -0.000) 19.199 8.125 ( 12.100 -7.750 0.000) 14.369 8.713 ( -0.111 -3.029 0.000) 3.031 8.865 ( 2.486 -1.504 0.000) 2.906 8.882 ( 10.230 -1.648 0.000) 10.362 9.387 ( -22.013 12.698 -0.000) 25.413 9.935 ( 8.073 -13.762 0.000) 15.955 10.092 ( -11.874 16.704 -0.000) 20.495 10.822 ( -8.190 -18.015 0.000) 19.789 11.317 ( 0.889 4.360 -0.000) 4.450 11.383 ( -2.210 1.758 -0.000) 2.824 11.617 ( -2.919 2.745 -0.000) 4.007 11.743 ( -9.098 2.941 -0.000) 9.561 11.825 ( -2.012 0.452 -0.000) 2.062 12.270 ( 24.930 -3.483 0.000) 25.172 13.039 ( 0.435 1.560 -0.000) 1.620 13.282 ( 3.512 -8.231 0.000) 8.949 13.490 ( -15.674 3.762 -0.000) 16.119 13.607 ( -5.716 -4.580 -0.000) 7.325 13.873 ( -13.775 -13.416 -0.000) 19.229 14.784 ( 13.754 11.520 0.000) 17.941 15.678 ( -17.294 22.013 -0.000) 27.994 16.232 ( -2.635 5.684 -0.000) 6.265 16.626 ( -5.918 -10.231 0.000) 11.819 16.765 ( -3.843 -6.162 0.000) 7.262 17.135 ( 6.193 9.016 -0.000) 10.938 17.463 ( -2.483 -6.317 0.000) 6.787 18.655 ( -18.475 -20.446 0.000) 27.557 19.929 ( 22.587 12.087 0.000) 25.618 22.155 ( -5.992 -1.982 -0.000) 6.312 22.208 ( -6.252 -2.285 -0.000) 6.657 22.838 ( 16.802 10.824 0.000) 19.986 23.058 ( 14.548 -2.846 0.000) 14.824 23.871 ( 4.301 1.945 0.000) 4.720 24.354 ( 11.358 -3.225 0.000) 11.807 25.499 ( -9.804 -0.712 -0.000) 9.830 25.697 ( -12.387 -12.605 0.000) 17.673 26.452 ( 3.201 12.118 -0.000) 12.534 26.975 ( -4.485 23.083 -0.000) 23.515 27.826 ( -0.527 -9.546 0.000) 9.560 28.324 ( -3.477 -18.235 0.000) 18.563 29.271 ( 10.172 -4.629 0.000) 11.176 29.951 ( -6.422 6.874 -0.000) 9.407 30.064 ( -5.062 -0.110 -0.000) 5.063 30.458 ( 2.662 1.606 0.000) 3.109 30.592 ( 1.694 -0.120 0.000) 1.699 30.625 ( 1.534 -1.599 0.000) 2.216 31.835 ( -11.619 -4.770 -0.000) 12.560 32.459 ( 8.388 3.736 0.000) 9.183 32.972 ( 0.682 2.586 -0.000) 2.674 33.126 ( 4.838 1.328 0.000) 5.017 33.210 ( 3.231 0.039 0.000) 3.231 33.803 ( -2.560 0.250 -0.000) 2.573 ======================= Grid point 129 (21/35) ======================= q-point: (-0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.600 ( 33.956 -7.669 7.669) 35.646 2.604 ( 34.560 -7.816 7.816) 36.284 3.944 ( -7.725 0.519 -0.519) 7.760 4.157 ( -8.777 5.190 -5.190) 11.442 4.222 ( 8.270 -1.023 1.023) 8.395 4.346 ( -2.050 4.026 -4.026) 6.051 4.401 ( 16.026 -3.641 3.641) 16.833 4.542 ( 7.422 -1.434 1.434) 7.694 4.551 ( 0.006 -1.413 1.413) 1.999 4.885 ( 0.815 0.135 -0.135) 0.837 5.062 ( 1.608 0.696 -0.696) 1.886 5.719 ( 3.283 0.840 -0.840) 3.492 5.770 ( 0.364 0.878 -0.878) 1.294 5.842 ( 5.905 -2.959 2.959) 7.238 5.981 ( -14.916 1.585 -1.585) 15.084 7.140 ( 5.470 -1.708 1.708) 5.980 7.889 ( 14.168 5.706 -5.706) 16.305 7.991 ( 14.120 -0.091 0.091) 14.121 8.702 ( 0.399 -0.912 0.912) 1.350 8.805 ( 6.228 2.402 -2.402) 7.094 8.906 ( 7.568 -3.117 3.117) 8.758 9.465 ( -19.306 4.805 -4.805) 20.467 9.873 ( 3.837 -6.226 6.226) 9.605 10.178 ( -8.891 12.553 -12.553) 19.854 10.691 ( -11.334 -16.610 16.610) 26.082 11.343 ( 0.091 3.743 -3.743) 5.294 11.440 ( 1.383 -0.152 0.152) 1.400 11.604 ( -2.557 -0.355 0.355) 2.606 11.746 ( -15.714 0.932 -0.932) 15.769 11.855 ( -1.422 3.557 -3.557) 5.228 12.236 ( 26.813 1.139 -1.139) 26.862 13.115 ( 0.695 -0.869 0.869) 1.412 13.131 ( -0.120 -2.770 2.770) 3.920 13.525 ( -3.706 -5.011 5.011) 7.997 13.622 ( -19.110 0.366 -0.366) 19.117 13.747 ( -10.299 -6.682 6.682) 13.977 14.874 ( 12.771 6.945 -6.945) 16.111 15.866 ( -19.890 12.151 -12.151) 26.285 16.344 ( -7.072 4.765 -4.765) 9.768 16.418 ( -1.133 -2.217 2.217) 3.333 16.745 ( -4.706 -5.936 5.936) 9.624 17.111 ( 5.198 10.524 -10.524) 15.765 17.531 ( 0.160 -14.916 14.916) 21.096 18.483 ( -18.255 -9.097 9.097) 22.333 20.017 ( 22.075 6.350 -6.350) 23.832 22.133 ( -6.620 -2.435 2.435) 7.462 22.199 ( -5.962 0.268 -0.268) 5.975 22.923 ( 16.908 6.349 -6.349) 19.145 23.035 ( 17.903 -1.431 1.431) 18.017 23.896 ( 4.678 0.507 -0.507) 4.733 24.318 ( 13.117 0.525 -0.525) 13.138 25.499 ( -11.788 -1.191 1.191) 11.908 25.599 ( -12.128 -7.042 7.042) 15.693 26.546 ( 0.778 7.503 -7.503) 10.639 27.272 ( -3.613 11.409 -11.409) 16.534 27.556 ( -1.079 5.906 -5.906) 8.422 28.258 ( -4.124 -22.377 22.377) 31.913 29.239 ( 10.584 -2.374 2.374) 11.104 30.020 ( -6.127 2.709 -2.709) 7.226 30.044 ( -5.902 1.197 -1.197) 6.140 30.469 ( 2.980 1.448 -1.448) 3.615 30.599 ( 1.902 -0.469 0.469) 2.014 30.607 ( 1.839 -0.850 0.850) 2.198 31.801 ( -12.480 -2.925 2.925) 13.148 32.484 ( 8.578 1.146 -1.146) 8.730 32.981 ( 1.430 4.928 -4.928) 7.114 33.144 ( 5.153 -0.213 0.213) 5.162 33.220 ( 4.121 -2.903 2.903) 5.817 33.796 ( -3.199 2.128 -2.128) 4.392 ======================= Grid point 138 (22/35) ======================= q-point: (-0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.148 ( 14.345 -6.502 0.000) 15.750 3.322 ( 22.978 -13.453 0.000) 26.627 3.674 ( -3.724 7.508 -0.000) 8.381 3.849 ( -7.523 8.802 -0.000) 11.579 3.953 ( -7.829 12.004 -0.000) 14.331 4.318 ( -0.575 -2.382 0.000) 2.450 4.476 ( 0.125 0.876 -0.000) 0.885 4.660 ( -3.704 -5.561 0.000) 6.682 4.806 ( -0.909 -2.565 0.000) 2.721 4.974 ( 9.955 2.123 0.000) 10.179 5.051 ( 3.227 3.068 0.000) 4.453 5.592 ( 0.624 4.734 -0.000) 4.775 5.842 ( -4.859 -1.636 -0.000) 5.127 5.876 ( -0.283 -1.736 0.000) 1.759 6.242 ( 20.490 -7.444 0.000) 21.800 7.178 ( 4.341 3.605 0.000) 5.643 7.656 ( 10.962 16.056 -0.000) 19.441 8.319 ( 5.846 -1.496 0.000) 6.034 8.659 ( -10.091 1.902 -0.000) 10.269 8.862 ( -0.943 -0.300 -0.000) 0.989 9.058 ( -3.298 -3.926 0.000) 5.127 9.153 ( 10.509 -5.443 0.000) 11.834 9.672 ( -8.106 20.202 -0.000) 21.768 10.168 ( -1.512 -10.558 0.000) 10.665 10.947 ( -3.754 -10.839 0.000) 11.470 11.256 ( -6.714 -0.304 -0.000) 6.720 11.309 ( 0.800 4.110 -0.000) 4.187 11.516 ( -4.237 -0.445 -0.000) 4.261 11.685 ( -2.351 -1.444 -0.000) 2.759 11.806 ( -0.215 0.349 -0.000) 0.410 12.667 ( 21.849 -2.541 0.000) 21.996 13.025 ( -2.623 -3.100 0.000) 4.061 13.172 ( -12.038 8.502 -0.000) 14.737 13.408 ( 0.841 -3.579 0.000) 3.676 13.589 ( -16.255 -14.139 -0.000) 21.544 13.927 ( -5.775 -10.011 0.000) 11.557 14.846 ( 13.319 6.202 0.000) 14.692 15.213 ( -5.380 18.926 -0.000) 19.676 16.153 ( 0.097 2.974 -0.000) 2.975 16.685 ( -4.407 -7.540 0.000) 8.733 16.782 ( -6.107 -6.244 0.000) 8.734 17.090 ( 4.828 7.270 -0.000) 8.727 17.491 ( -1.816 -2.545 0.000) 3.127 18.688 ( -19.813 -21.581 0.000) 29.297 20.027 ( 19.239 15.669 0.000) 24.813 22.108 ( -3.284 -1.203 -0.000) 3.497 22.177 ( -6.716 -5.812 -0.000) 8.882 22.896 ( 16.657 14.454 0.000) 22.054 23.241 ( 9.804 2.327 0.000) 10.076 23.887 ( 2.657 2.379 0.000) 3.566 24.503 ( 6.065 0.166 0.000) 6.068 25.414 ( -7.221 -4.167 -0.000) 8.337 25.712 ( -13.416 -14.446 0.000) 19.714 26.419 ( 10.656 5.424 0.000) 11.957 26.627 ( -0.104 20.668 -0.000) 20.668 27.916 ( -4.496 -8.021 0.000) 9.195 28.468 ( -7.921 -13.362 0.000) 15.534 29.476 ( 9.027 -4.064 0.000) 9.900 29.763 ( -5.301 7.114 -0.000) 8.872 30.015 ( -3.443 -1.575 -0.000) 3.786 30.469 ( 2.355 1.947 0.000) 3.056 30.609 ( 0.910 0.280 0.000) 0.952 30.655 ( 0.412 -0.738 0.000) 0.846 31.769 ( -9.997 -7.530 -0.000) 12.515 32.504 ( 8.550 6.817 0.000) 10.935 32.954 ( 0.346 0.940 -0.000) 1.002 33.161 ( 4.363 2.995 0.000) 5.292 33.229 ( 2.946 2.739 0.000) 4.022 33.782 ( -2.252 -1.690 -0.000) 2.815 ======================= Grid point 139 (23/35) ======================= q-point: (-0.33 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.100 ( 22.622 -5.934 5.971) 24.137 3.163 ( 25.194 -11.360 2.981) 27.797 3.757 ( -5.621 3.710 0.499) 6.753 3.936 ( -9.717 7.778 -5.729) 13.702 4.122 ( -8.049 9.117 1.285) 12.230 4.258 ( -1.220 1.851 -6.067) 6.460 4.480 ( 1.621 1.002 -1.081) 2.191 4.581 ( -1.767 -4.050 -1.028) 4.537 4.781 ( 0.620 -3.636 3.011) 4.761 5.010 ( 13.457 1.120 0.992) 13.540 5.083 ( 3.229 1.416 -0.400) 3.549 5.688 ( 0.543 5.969 2.536) 6.508 5.802 ( -0.839 -2.631 -3.927) 4.801 5.832 ( -4.293 -0.332 -1.251) 4.484 6.153 ( 25.148 -8.620 4.893) 27.031 7.240 ( 7.806 -0.331 3.709) 8.649 7.911 ( 12.479 15.462 2.355) 20.009 8.227 ( 10.172 -5.228 -5.637) 12.751 8.687 ( -5.595 2.332 1.505) 6.245 8.843 ( 0.077 1.381 -8.685) 8.794 8.998 ( -5.527 6.102 -2.924) 8.737 9.087 ( -0.468 -1.573 -4.323) 4.624 9.857 ( -5.682 17.973 -11.328) 21.992 10.097 ( 0.335 -13.898 12.603) 18.764 10.804 ( -7.204 -17.859 10.815) 22.086 11.263 ( -7.282 2.152 -1.742) 7.791 11.412 ( -0.915 5.097 4.398) 6.794 11.502 ( -7.069 0.461 -2.774) 7.607 11.632 ( -2.041 -1.826 -3.334) 4.315 11.809 ( 0.711 2.608 -2.036) 3.384 12.630 ( 26.545 -2.455 0.379) 26.661 13.036 ( -8.428 -1.590 7.183) 11.187 13.173 ( -12.130 -9.731 -2.135) 15.697 13.377 ( -5.943 6.159 1.666) 8.719 13.501 ( -10.337 -7.222 2.054) 12.776 13.819 ( -3.132 -10.656 6.157) 12.699 14.934 ( 12.252 8.214 -3.605) 15.185 15.432 ( -12.424 15.207 -5.361) 20.356 16.182 ( -2.222 6.089 -3.805) 7.516 16.516 ( 1.564 -7.586 -4.340) 8.879 16.750 ( -7.161 -5.971 6.905) 11.602 17.019 ( 1.099 8.099 -15.490) 17.514 17.677 ( -0.155 -6.276 21.802) 22.688 18.418 ( -18.379 -17.268 2.883) 25.383 20.179 ( 18.681 10.933 -5.164) 22.253 22.092 ( -5.075 -3.015 1.836) 6.182 22.125 ( -5.698 -1.755 0.295) 5.969 23.030 ( 17.307 12.104 -7.711) 22.484 23.296 ( 17.096 0.746 3.137) 17.397 23.912 ( 1.953 3.515 -2.199) 4.583 24.468 ( 9.414 1.239 -4.340) 10.440 25.388 ( -9.319 -4.396 4.091) 11.087 25.561 ( -12.863 -11.514 5.270) 18.050 26.489 ( 6.706 6.311 -3.058) 9.703 26.964 ( -1.801 22.200 3.599) 22.562 27.558 ( -4.626 -7.521 -23.296) 24.913 28.471 ( -8.978 -20.255 24.304) 32.887 29.432 ( 10.739 -3.650 1.871) 11.495 29.866 ( -5.705 6.800 -0.099) 8.876 29.972 ( -4.767 -1.194 -3.090) 5.805 30.485 ( 2.893 2.136 -1.631) 3.949 30.621 ( 1.198 0.160 0.981) 1.557 30.642 ( 0.923 -1.087 0.054) 1.427 31.696 ( -11.410 -6.069 3.287) 13.335 32.579 ( 9.434 3.766 -0.558) 10.173 32.928 ( 0.494 4.019 -6.223) 7.425 33.216 ( 5.881 1.037 1.264) 6.104 33.288 ( 3.469 1.401 3.118) 4.870 33.732 ( -3.012 0.327 -4.011) 5.027 ======================= Grid point 147 (24/35) ======================= q-point: (-0.44 0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.301 ( 3.613 3.613 5.160) 7.262 3.559 ( -1.063 -1.063 -0.105) 1.507 3.634 ( 7.366 7.366 -1.485) 10.522 3.858 ( 4.933 4.933 0.271) 6.982 3.865 ( -0.502 -0.502 1.341) 1.517 4.244 ( -0.816 -0.816 -8.526) 8.603 4.482 ( 1.354 1.354 -0.208) 1.927 4.597 ( -4.098 -4.098 -1.653) 6.026 4.798 ( -2.001 -2.001 2.906) 4.056 5.078 ( 4.796 4.796 0.116) 6.784 5.102 ( 3.042 3.042 -0.377) 4.319 5.642 ( 3.526 3.526 2.663) 5.653 5.788 ( -1.942 -1.942 -0.846) 2.873 5.838 ( -1.159 -1.159 -3.644) 3.995 6.459 ( 7.361 7.361 1.327) 10.495 7.341 ( 8.738 8.738 9.710) 15.716 7.851 ( 13.469 13.469 1.970) 19.149 8.359 ( 3.712 3.712 -4.093) 6.657 8.500 ( -4.433 -4.433 -5.758) 8.513 8.818 ( -5.098 -5.098 -4.605) 8.555 8.955 ( -0.623 -0.623 -3.232) 3.350 9.193 ( 2.030 2.030 -10.420) 10.808 9.632 ( 10.275 10.275 -5.591) 15.570 10.201 ( -8.077 -8.077 12.875) 17.211 10.925 ( -8.558 -8.558 6.822) 13.894 11.134 ( -8.723 -8.723 1.326) 12.407 11.362 ( 2.025 2.025 0.376) 2.888 11.463 ( 0.080 0.080 0.153) 0.190 11.635 ( -1.963 -1.963 -2.585) 3.793 11.797 ( 2.382 2.382 -3.053) 4.546 12.892 ( 4.581 4.581 1.624) 6.679 13.017 ( -5.980 -5.980 11.811) 14.527 13.086 ( -1.464 -1.464 -2.727) 3.424 13.277 ( -6.490 -6.490 -1.712) 9.337 13.483 ( -6.982 -6.982 1.012) 9.925 13.878 ( -7.982 -7.982 5.891) 12.733 14.988 ( 8.374 8.374 -0.954) 11.881 15.199 ( 5.859 5.859 -4.274) 9.323 16.124 ( 1.803 1.803 -5.574) 6.130 16.610 ( 0.209 0.209 -3.528) 3.540 16.719 ( -7.785 -7.785 5.646) 12.373 16.961 ( 1.731 1.731 -16.247) 16.430 17.716 ( -1.548 -1.548 24.723) 24.820 18.417 ( -19.065 -19.065 0.019) 26.963 20.233 ( 14.920 14.920 -4.740) 21.626 22.075 ( -2.732 -2.732 1.172) 4.037 22.098 ( -5.146 -5.146 0.940) 7.337 23.067 ( 15.757 15.757 -8.632) 23.897 23.424 ( 9.700 9.700 6.323) 15.104 23.889 ( 2.183 2.183 -5.147) 6.001 24.526 ( 4.702 4.702 -6.307) 9.165 25.358 ( -6.979 -6.979 6.339) 11.731 25.551 ( -13.190 -13.190 3.356) 18.953 26.539 ( 5.513 5.513 0.366) 7.805 26.740 ( 12.591 12.591 3.989) 18.248 27.582 ( -7.433 -7.433 -25.697) 27.764 28.552 ( -15.002 -15.002 25.257) 32.986 29.585 ( 3.334 3.334 1.694) 5.010 29.726 ( 1.130 1.130 0.279) 1.622 29.946 ( -2.997 -2.997 -3.243) 5.337 30.490 ( 2.566 2.566 -1.712) 4.013 30.628 ( 0.600 0.600 0.982) 1.298 30.657 ( -0.162 -0.162 -0.024) 0.231 31.658 ( -9.090 -9.090 3.393) 13.296 32.622 ( 7.852 7.852 0.273) 11.107 32.900 ( 1.194 1.194 -7.413) 7.603 33.264 ( 3.994 3.994 4.179) 7.026 33.287 ( 3.573 3.573 1.055) 5.162 33.709 ( -2.133 -2.133 -5.015) 5.852 ======================= Grid point 149 (25/35) ======================= q-point: (-0.33 0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.418 ( 6.854 -3.649 3.649) 8.579 3.438 ( 11.377 -3.796 3.796) 12.580 3.724 ( -5.585 7.845 -7.845) 12.421 3.816 ( 9.939 -3.982 3.982) 11.424 4.038 ( -5.603 3.184 -3.184) 7.188 4.102 ( -2.303 8.060 -8.060) 11.628 4.498 ( 2.116 0.439 -0.439) 2.205 4.540 ( -1.559 0.832 -0.832) 1.953 4.811 ( -2.506 -3.660 3.660) 5.750 5.114 ( 4.283 2.164 -2.164) 5.264 5.115 ( 3.185 1.640 -1.640) 3.940 5.727 ( 0.911 0.501 -0.501) 1.154 5.753 ( 1.057 0.819 -0.819) 1.568 5.781 ( -1.597 1.016 -1.016) 2.148 6.508 ( 14.121 -0.471 0.471) 14.137 7.526 ( 21.704 -7.324 7.324) 24.049 7.987 ( -1.897 8.608 -8.608) 12.321 8.307 ( 9.884 2.416 -2.416) 10.458 8.466 ( -8.953 12.775 -12.775) 20.163 8.675 ( -6.645 -2.713 2.713) 7.673 8.969 ( 5.613 1.456 -1.456) 5.978 9.085 ( 1.439 5.359 -5.359) 7.714 9.687 ( 5.897 12.066 -12.066) 18.054 10.244 ( -6.736 -13.147 13.147) 19.775 10.897 ( -4.226 -13.383 13.383) 19.393 11.089 ( -15.860 -2.132 2.132) 16.144 11.360 ( -2.006 1.689 -1.689) 3.119 11.511 ( 2.656 -1.016 1.016) 3.020 11.579 ( -1.367 1.079 -1.079) 2.049 11.793 ( 3.730 4.466 -4.466) 7.335 12.928 ( 3.170 -3.769 3.769) 6.202 12.999 ( -11.407 -5.914 5.914) 14.144 13.085 ( 2.337 -11.236 11.236) 16.060 13.334 ( 0.507 5.089 -5.089) 7.214 13.361 ( -11.882 -1.083 1.083) 11.981 13.863 ( -6.707 -8.775 8.775) 14.106 15.045 ( 11.567 3.692 -3.692) 12.691 15.213 ( -4.238 8.407 -8.407) 12.623 16.090 ( 0.445 5.128 -5.128) 7.266 16.587 ( 11.275 0.848 -0.848) 11.339 16.742 ( -8.691 -7.058 7.058) 13.235 16.815 ( -4.428 8.637 -8.637) 12.992 17.946 ( 0.090 -15.366 15.366) 21.732 18.223 ( -19.810 -7.568 7.568) 22.516 20.304 ( 14.334 9.835 -9.835) 19.973 22.063 ( -3.957 -3.014 3.014) 5.816 22.070 ( -4.173 -1.951 1.951) 5.002 23.111 ( 15.513 12.802 -12.802) 23.842 23.578 ( 17.134 -0.827 0.827) 17.174 23.839 ( -2.477 7.089 -7.089) 10.326 24.505 ( 7.172 6.213 -6.213) 11.342 25.371 ( -6.636 -8.946 8.946) 14.287 25.465 ( -13.916 -7.704 7.704) 17.673 26.579 ( 8.947 1.376 -1.376) 9.156 26.984 ( 5.187 5.376 -5.376) 9.204 27.218 ( -6.417 9.882 -9.882) 15.378 28.631 ( -15.930 -22.250 22.250) 35.268 29.608 ( 9.516 -2.532 2.532) 10.168 29.775 ( -4.582 3.740 -3.740) 6.998 29.876 ( -3.471 0.676 -0.676) 3.600 30.496 ( 2.778 2.428 -2.428) 4.417 30.644 ( 0.603 -0.325 0.325) 0.758 30.652 ( 0.174 -0.198 0.198) 0.329 31.618 ( -9.572 -6.644 6.644) 13.412 32.698 ( 9.833 2.078 -2.078) 10.263 32.836 ( -0.295 6.551 -6.551) 9.269 33.312 ( 5.831 -0.072 0.072) 5.832 33.350 ( 1.935 0.627 -0.627) 2.128 33.639 ( -1.895 2.865 -2.865) 4.473 ======================= Grid point 202 (26/35) ======================= q-point: ( 0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.538 ( 7.970 7.970 7.970) 13.805 3.538 ( 7.970 7.970 7.970) 13.805 3.761 ( 0.190 0.190 0.190) 0.330 3.775 ( -6.930 -6.930 -6.930) 12.003 3.827 ( -2.770 -2.770 -2.770) 4.797 3.827 ( -2.770 -2.770 -2.770) 4.797 4.322 ( -2.647 -2.647 -2.647) 4.585 4.322 ( -2.647 -2.647 -2.647) 4.585 5.123 ( 2.173 2.173 2.173) 3.763 5.123 ( 2.173 2.173 2.173) 3.763 5.173 ( 0.699 0.699 0.699) 1.211 5.711 ( 0.765 0.765 0.765) 1.325 5.711 ( 0.765 0.765 0.765) 1.325 5.768 ( -2.564 -2.564 -2.564) 4.441 6.444 ( 4.131 4.131 4.131) 7.154 7.729 ( 16.067 16.067 16.067) 27.829 7.863 ( 2.045 2.045 2.045) 3.542 7.863 ( 2.045 2.045 2.045) 3.542 8.328 ( -13.541 -13.541 -13.541) 23.453 8.328 ( -13.541 -13.541 -13.541) 23.453 8.925 ( -1.113 -1.113 -1.113) 1.929 8.925 ( -1.113 -1.113 -1.113) 1.929 9.265 ( 1.753 1.753 1.753) 3.037 10.916 ( 5.121 5.121 5.121) 8.870 11.382 ( 0.143 0.143 0.143) 0.248 11.382 ( 0.143 0.143 0.143) 0.248 11.417 ( -2.518 -2.518 -2.518) 4.360 11.442 ( 1.179 1.179 1.179) 2.042 11.442 ( 1.179 1.179 1.179) 2.042 11.525 ( -3.365 -3.365 -3.365) 5.827 12.682 ( 6.416 6.416 6.416) 11.113 12.865 ( -4.156 -4.156 -4.156) 7.198 12.865 ( -4.156 -4.156 -4.156) 7.198 14.384 ( 3.997 3.997 3.997) 6.923 14.384 ( 3.997 3.997 3.997) 6.923 14.384 ( 4.864 4.864 4.864) 8.424 14.475 ( 16.819 16.819 16.819) 29.131 15.132 ( -13.711 -13.711 -13.711) 23.749 15.132 ( -13.711 -13.711 -13.711) 23.749 15.787 ( -3.538 -3.538 -3.538) 6.128 17.031 ( 0.884 0.884 0.884) 1.531 17.031 ( 0.884 0.884 0.884) 1.531 18.824 ( 11.703 11.703 11.703) 20.271 19.187 ( -3.647 -3.647 -3.647) 6.316 19.187 ( -3.647 -3.647 -3.647) 6.316 22.248 ( 2.017 2.017 2.017) 3.493 22.346 ( -1.593 -1.593 -1.593) 2.759 22.346 ( -1.593 -1.593 -1.593) 2.759 23.511 ( 9.803 9.803 9.803) 16.980 23.828 ( -5.603 -5.603 -5.603) 9.704 23.828 ( -5.603 -5.603 -5.603) 9.704 26.128 ( 8.645 8.645 8.645) 14.973 26.128 ( 8.645 8.645 8.645) 14.973 26.347 ( 0.891 0.891 0.891) 1.544 26.551 ( -9.928 -9.928 -9.928) 17.196 26.551 ( -9.928 -9.928 -9.928) 17.196 29.623 ( 5.514 5.514 5.514) 9.551 29.755 ( 6.637 6.637 6.637) 11.495 29.782 ( -2.980 -2.980 -2.980) 5.161 29.782 ( -2.980 -2.980 -2.980) 5.161 30.354 ( -0.465 -0.465 -0.465) 0.806 30.667 ( 0.324 0.324 0.324) 0.562 30.667 ( 0.324 0.324 0.324) 0.562 32.263 ( 2.676 2.676 2.676) 4.635 32.263 ( 2.676 2.676 2.676) 4.635 32.472 ( -6.525 -6.525 -6.525) 11.302 33.347 ( 0.537 0.537 0.537) 0.930 33.347 ( 0.537 0.537 0.537) 0.930 33.376 ( -2.593 -2.593 -2.593) 4.491 ======================= Grid point 207 (27/35) ======================= q-point: (-0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.489 ( 37.557 0.000 0.000) 37.557 2.489 ( 37.557 0.000 0.000) 37.557 3.916 ( 14.153 0.000 0.000) 14.153 4.250 ( -6.958 -0.000 -0.000) 6.958 4.250 ( -6.958 -0.000 -0.000) 6.958 4.324 ( 24.026 0.000 0.000) 24.026 4.384 ( -2.467 -0.000 -0.000) 2.467 4.530 ( 0.142 0.000 0.000) 0.142 4.530 ( 0.142 0.000 0.000) 0.142 4.895 ( -0.197 -0.000 -0.000) 0.197 5.073 ( 1.316 0.000 0.000) 1.316 5.754 ( 5.921 0.000 0.000) 5.921 5.782 ( 0.627 0.000 0.000) 0.627 5.782 ( 0.627 0.000 0.000) 0.627 6.006 ( -16.041 -0.000 -0.000) 16.041 7.117 ( 7.005 0.000 0.000) 7.005 7.985 ( 13.620 0.000 0.000) 13.620 7.985 ( 13.620 0.000 0.000) 13.620 8.692 ( -0.295 -0.000 -0.000) 0.295 8.859 ( 9.692 0.000 0.000) 9.692 8.859 ( 9.692 0.000 0.000) 9.692 9.407 ( 0.257 0.000 0.000) 0.257 9.962 ( -15.866 -0.000 -0.000) 15.866 10.361 ( -9.613 -0.000 -0.000) 9.613 10.361 ( -9.613 -0.000 -0.000) 9.613 11.439 ( 1.035 0.000 0.000) 1.035 11.439 ( 1.035 0.000 0.000) 1.035 11.573 ( -0.114 -0.000 -0.000) 0.114 11.724 ( -16.860 -0.000 -0.000) 16.860 11.930 ( -4.516 -0.000 -0.000) 4.516 12.262 ( 25.328 0.000 0.000) 25.328 13.080 ( -2.501 -0.000 -0.000) 2.501 13.080 ( -2.501 -0.000 -0.000) 2.501 13.484 ( 5.668 0.000 0.000) 5.668 13.635 ( -17.134 -0.000 -0.000) 17.134 13.635 ( -17.134 -0.000 -0.000) 17.134 14.983 ( 11.866 0.000 0.000) 11.866 16.116 ( -26.307 -0.000 -0.000) 26.307 16.364 ( -4.045 -0.000 -0.000) 4.045 16.364 ( -4.045 -0.000 -0.000) 4.045 16.651 ( -8.275 -0.000 -0.000) 8.275 17.292 ( 7.887 0.000 0.000) 7.887 17.292 ( 7.887 0.000 0.000) 7.887 18.334 ( -19.133 -0.000 -0.000) 19.133 20.109 ( 21.049 0.000 0.000) 21.049 22.097 ( -6.250 -0.000 -0.000) 6.250 22.204 ( -6.533 -0.000 -0.000) 6.533 23.016 ( 18.653 0.000 0.000) 18.653 23.016 ( 18.653 0.000 0.000) 18.653 23.910 ( 6.652 0.000 0.000) 6.652 24.321 ( 13.860 0.000 0.000) 13.860 25.487 ( -12.836 -0.000 -0.000) 12.836 25.487 ( -12.836 -0.000 -0.000) 12.836 26.671 ( -1.224 -0.000 -0.000) 1.224 27.639 ( -1.411 -0.000 -0.000) 1.411 27.639 ( -1.411 -0.000 -0.000) 1.411 27.721 ( -6.758 -0.000 -0.000) 6.758 29.205 ( 10.967 0.000 0.000) 10.967 30.060 ( -6.311 -0.000 -0.000) 6.311 30.060 ( -6.311 -0.000 -0.000) 6.311 30.492 ( 3.133 0.000 0.000) 3.133 30.593 ( 2.128 0.000 0.000) 2.128 30.593 ( 2.128 0.000 0.000) 2.128 31.759 ( -12.942 -0.000 -0.000) 12.942 32.495 ( 8.288 0.000 0.000) 8.288 33.079 ( -0.039 -0.000 -0.000) 0.039 33.150 ( 6.526 0.000 0.000) 6.526 33.150 ( 6.526 0.000 0.000) 6.526 33.822 ( -4.068 -0.000 -0.000) 4.068 ======================= Grid point 217 (28/35) ======================= q-point: (-0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.989 ( 28.716 -3.577 0.000) 28.938 3.011 ( 29.501 -6.756 0.000) 30.265 3.803 ( -10.684 2.677 -0.000) 11.014 4.096 ( -7.673 6.650 -0.000) 10.154 4.151 ( -7.704 0.183 -0.000) 7.706 4.334 ( -3.216 1.548 -0.000) 3.569 4.520 ( 2.057 2.222 -0.000) 3.028 4.539 ( 0.597 -0.730 0.000) 0.943 4.707 ( 5.175 -3.742 0.000) 6.387 5.022 ( 18.692 0.830 0.000) 18.711 5.105 ( 3.893 0.795 0.000) 3.974 5.749 ( 0.836 4.945 -0.000) 5.015 5.803 ( 0.141 -1.873 0.000) 1.879 5.839 ( -6.833 0.306 -0.000) 6.840 6.007 ( 25.364 -6.233 0.000) 26.119 7.219 ( 8.020 -0.049 0.000) 8.020 8.082 ( 11.877 10.113 0.000) 15.599 8.190 ( 9.794 -4.929 0.000) 10.964 8.677 ( -2.629 -0.207 -0.000) 2.638 8.956 ( 8.861 5.714 0.000) 10.544 9.025 ( 13.234 -1.051 0.000) 13.275 9.239 ( -20.197 8.477 -0.000) 21.904 9.832 ( -1.004 -7.261 0.000) 7.330 10.162 ( -7.333 11.536 -0.000) 13.669 10.422 ( -7.162 -20.586 0.000) 21.796 11.353 ( -10.634 5.897 -0.000) 12.160 11.427 ( 1.552 3.310 -0.000) 3.655 11.509 ( -8.764 -3.075 -0.000) 9.287 11.623 ( -1.987 -2.485 0.000) 3.182 11.855 ( -1.471 2.666 -0.000) 3.045 12.622 ( 26.506 0.519 0.000) 26.511 12.935 ( -17.050 -2.011 -0.000) 17.169 13.011 ( -19.139 -11.597 -0.000) 22.378 13.443 ( -1.043 5.273 -0.000) 5.376 13.492 ( -2.770 0.999 -0.000) 2.945 13.630 ( -1.111 -9.083 0.000) 9.151 15.079 ( 9.775 6.875 0.000) 11.951 15.681 ( -18.218 12.345 -0.000) 22.007 16.273 ( -2.431 4.693 -0.000) 5.285 16.400 ( -4.172 -10.531 0.000) 11.327 16.593 ( -7.482 -5.954 -0.000) 9.561 17.329 ( 4.917 7.906 -0.000) 9.310 17.410 ( 4.332 -2.422 0.000) 4.963 18.171 ( -17.193 -12.898 -0.000) 21.493 20.334 ( 17.526 5.801 0.000) 18.461 22.037 ( -5.003 -2.294 -0.000) 5.504 22.112 ( -6.453 -0.271 -0.000) 6.458 23.237 ( 20.452 7.481 0.000) 21.778 23.284 ( 19.168 0.797 0.000) 19.185 23.976 ( 5.164 3.154 0.000) 6.051 24.498 ( 11.412 0.086 0.000) 11.412 25.324 ( -11.775 -1.778 -0.000) 11.908 25.373 ( -12.368 -8.293 -0.000) 14.891 26.619 ( 2.264 6.434 -0.000) 6.821 27.262 ( -4.098 24.548 -0.000) 24.887 27.653 ( -5.323 -8.000 0.000) 9.609 27.941 ( -8.281 -23.190 0.000) 24.624 29.378 ( 11.566 -2.035 0.000) 11.744 29.946 ( -5.776 4.257 -0.000) 7.175 29.981 ( -5.515 -0.706 -0.000) 5.560 30.524 ( 3.172 1.612 0.000) 3.558 30.617 ( 1.537 0.211 0.000) 1.552 30.627 ( 1.423 -1.032 0.000) 1.758 31.606 ( -12.286 -3.390 -0.000) 12.745 32.611 ( 8.984 0.798 0.000) 9.019 33.031 ( -0.591 4.141 -0.000) 4.183 33.238 ( 7.435 1.802 0.000) 7.650 33.264 ( 6.303 -1.070 0.000) 6.393 33.757 ( -4.391 0.180 -0.000) 4.395 ======================= Grid point 226 (29/35) ======================= q-point: (-0.44 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.297 ( 11.072 1.544 0.000) 11.179 3.452 ( 16.516 -8.604 0.000) 18.623 3.736 ( 3.589 -2.327 0.000) 4.277 3.876 ( -5.509 10.209 -0.000) 11.600 3.988 ( -6.200 8.375 -0.000) 10.420 4.295 ( -1.234 -0.887 -0.000) 1.520 4.512 ( 1.295 2.727 -0.000) 3.019 4.552 ( -1.173 -2.209 0.000) 2.501 4.746 ( -1.924 -2.571 0.000) 3.212 5.145 ( 5.707 3.023 0.000) 6.458 5.157 ( 6.347 4.343 0.000) 7.690 5.686 ( 2.020 5.148 -0.000) 5.530 5.778 ( -1.844 -0.280 -0.000) 1.865 5.840 ( -0.724 -2.168 0.000) 2.286 6.477 ( 21.787 -2.294 0.000) 21.907 7.365 ( 15.958 3.836 0.000) 16.413 8.054 ( 10.019 15.223 -0.000) 18.224 8.362 ( 5.129 -5.253 0.000) 7.341 8.557 ( -10.476 6.739 -0.000) 12.456 8.843 ( -8.717 2.300 -0.000) 9.016 9.000 ( 3.877 4.336 -0.000) 5.817 9.264 ( 12.569 -2.815 0.000) 12.880 9.879 ( -0.453 16.982 -0.000) 16.988 9.958 ( -5.306 -11.356 0.000) 12.534 10.661 ( -3.132 -21.065 0.000) 21.297 11.076 ( -18.687 0.560 -0.000) 18.695 11.405 ( 2.129 3.257 -0.000) 3.891 11.457 ( -2.185 0.001 -0.000) 2.185 11.622 ( -2.672 -2.331 -0.000) 3.546 11.842 ( 2.520 1.745 0.000) 3.065 12.731 ( -16.423 -9.267 -0.000) 18.857 12.903 ( -22.605 -19.138 -0.000) 29.618 13.000 ( 19.793 0.772 0.000) 19.808 13.329 ( -0.672 10.287 -0.000) 10.309 13.488 ( 1.869 0.686 0.000) 1.991 13.715 ( -5.464 -8.821 0.000) 10.377 15.101 ( 8.807 7.418 0.000) 11.514 15.353 ( -4.726 9.727 -0.000) 10.814 16.202 ( 0.419 3.112 -0.000) 3.140 16.502 ( -4.054 -11.113 0.000) 11.829 16.570 ( -9.119 -6.489 -0.000) 11.192 17.254 ( 3.645 8.508 -0.000) 9.255 17.469 ( 1.883 -0.122 0.000) 1.887 18.167 ( -15.710 -16.923 0.000) 23.091 20.440 ( 13.939 10.146 0.000) 17.241 22.019 ( -3.680 -3.875 0.000) 5.344 22.044 ( -5.227 -1.791 -0.000) 5.525 23.367 ( 19.966 14.691 0.000) 24.789 23.478 ( 14.679 6.653 0.000) 16.117 23.973 ( 2.888 4.126 -0.000) 5.036 24.616 ( 7.118 2.240 0.000) 7.462 25.225 ( -9.222 -5.413 -0.000) 10.694 25.350 ( -12.070 -11.876 -0.000) 16.933 26.604 ( 6.928 4.853 0.000) 8.459 26.932 ( 2.214 18.415 -0.000) 18.547 27.687 ( -8.764 -10.351 0.000) 13.563 28.084 ( -13.403 -18.698 0.000) 23.006 29.566 ( 10.073 -2.374 0.000) 10.349 29.792 ( -4.466 6.642 -0.000) 8.004 29.934 ( -3.973 -2.170 -0.000) 4.527 30.538 ( 2.867 2.389 0.000) 3.732 30.629 ( 0.990 0.529 0.000) 1.122 30.652 ( 0.503 -0.535 0.000) 0.735 31.521 ( -10.195 -7.017 -0.000) 12.376 32.704 ( 8.330 4.092 0.000) 9.280 32.973 ( -0.960 1.970 -0.000) 2.191 33.294 ( 6.592 4.387 0.000) 7.918 33.333 ( 5.576 3.183 0.000) 6.420 33.711 ( -3.798 -2.019 -0.000) 4.302 ======================= Grid point 227 (30/35) ======================= q-point: (-0.33 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.345 ( 15.291 -1.768 1.768) 15.494 3.352 ( 17.833 -2.279 2.279) 18.122 3.714 ( -1.496 -2.655 2.655) 4.042 3.943 ( -4.153 7.356 -7.356) 11.202 4.081 ( -4.759 -0.030 0.030) 4.759 4.261 ( -4.069 2.464 -2.464) 5.357 4.528 ( 2.301 1.857 -1.857) 3.492 4.548 ( 0.665 0.562 -0.562) 1.037 4.730 ( -1.611 -2.289 2.289) 3.616 5.162 ( 5.155 1.245 -1.245) 5.448 5.193 ( 7.577 2.781 -2.781) 8.537 5.751 ( -0.778 1.174 -1.174) 1.834 5.779 ( 0.619 0.866 -0.866) 1.373 5.797 ( -0.731 0.128 -0.128) 0.753 6.451 ( 27.177 -2.981 2.981) 27.502 7.402 ( 18.711 -1.879 1.879) 18.899 8.188 ( 4.735 5.306 -5.306) 8.873 8.299 ( 7.356 -1.940 1.940) 7.851 8.632 ( -5.092 -0.466 0.466) 5.135 8.840 ( -17.654 12.256 -12.256) 24.741 9.068 ( 10.107 6.311 -6.311) 13.484 9.193 ( 11.506 2.126 -2.126) 11.892 9.892 ( -3.502 -11.164 11.164) 16.172 10.019 ( -0.730 10.464 -10.464) 14.816 10.476 ( -3.369 -15.954 15.954) 22.812 11.089 ( -21.067 1.475 -1.475) 21.170 11.419 ( -2.036 2.262 -2.262) 3.792 11.478 ( 1.145 -1.138 1.138) 1.975 11.591 ( -2.592 -0.161 0.161) 2.602 11.857 ( 2.560 0.270 -0.270) 2.588 12.691 ( -21.109 -6.943 6.943) 23.281 12.733 ( -23.451 -8.971 8.971) 26.662 13.002 ( 22.161 -0.524 0.524) 22.174 13.441 ( 1.031 3.452 -3.452) 4.989 13.459 ( 1.519 3.327 -3.327) 4.945 13.652 ( -4.026 -6.078 6.078) 9.492 15.163 ( 7.744 4.221 -4.221) 9.777 15.425 ( -9.692 6.505 -6.505) 13.362 16.222 ( -2.016 3.941 -3.941) 5.927 16.399 ( -1.185 -7.636 7.636) 10.864 16.543 ( -8.465 -6.492 6.492) 12.488 17.218 ( 3.604 14.202 -14.202) 20.406 17.600 ( 3.126 -9.125 9.125) 13.278 18.008 ( -14.851 -7.921 7.921) 18.602 20.511 ( 13.350 5.046 -5.046) 15.138 21.991 ( -3.753 -2.007 2.007) 4.705 22.032 ( -5.496 -0.805 0.805) 5.612 23.436 ( 19.038 9.487 -9.487) 23.291 23.572 ( 19.659 0.155 -0.155) 19.660 24.001 ( 2.397 4.559 -4.559) 6.879 24.622 ( 8.450 2.172 -2.172) 8.991 25.194 ( -9.779 -3.753 3.753) 11.127 25.258 ( -11.947 -6.761 6.761) 15.301 26.644 ( 6.088 3.107 -3.107) 7.508 27.175 ( -2.533 8.762 -8.762) 12.648 27.428 ( -7.521 5.126 -5.126) 10.446 28.019 ( -12.769 -21.104 21.104) 32.462 29.548 ( 10.840 -1.624 1.624) 11.081 29.866 ( -4.643 2.541 -2.541) 5.871 29.894 ( -4.530 0.570 -0.570) 4.602 30.554 ( 2.954 1.689 -1.689) 3.799 30.638 ( 1.013 -0.107 0.107) 1.024 30.644 ( 0.895 -0.344 0.344) 1.019 31.471 ( -10.607 -3.762 3.762) 11.866 32.732 ( 8.687 0.477 -0.477) 8.713 32.981 ( -1.675 3.756 -3.756) 5.569 33.334 ( 7.687 1.449 -1.449) 7.956 33.360 ( 5.838 0.146 -0.146) 5.841 33.687 ( -4.332 0.666 -0.666) 4.433 ======================= Grid point 236 (31/35) ======================= q-point: (-0.44 0.56 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.422 ( 4.486 4.486 3.507) 7.249 3.531 ( -0.819 -0.819 -3.470) 3.658 3.793 ( -4.232 -4.232 5.295) 7.991 3.835 ( 7.013 7.013 -6.001) 11.592 4.018 ( 5.937 5.937 3.741) 9.192 4.207 ( -2.190 -2.190 -7.900) 8.486 4.532 ( 2.180 2.180 -0.716) 3.165 4.547 ( 0.767 0.767 -1.158) 1.586 4.736 ( -2.184 -2.184 2.345) 3.878 5.199 ( 3.708 3.708 -1.983) 5.606 5.208 ( 4.152 4.152 -2.563) 6.407 5.735 ( 2.744 2.744 1.491) 4.157 5.767 ( 0.248 0.248 -0.128) 0.373 5.804 ( -1.119 -1.119 -2.818) 3.231 6.667 ( 6.965 6.965 -1.182) 9.921 7.682 ( 15.347 15.347 9.571) 23.721 8.094 ( 2.797 2.797 -11.228) 11.904 8.432 ( -0.135 -0.135 5.230) 5.234 8.462 ( 3.395 3.395 -1.289) 4.972 8.651 ( -5.892 -5.892 -10.941) 13.752 9.096 ( 10.327 10.327 -0.711) 14.622 9.274 ( 3.897 3.897 -12.918) 14.044 9.918 ( 10.006 10.006 -5.412) 15.150 9.958 ( -8.895 -8.895 11.438) 17.003 10.661 ( -9.297 -9.297 10.311) 16.709 10.839 ( -12.288 -12.288 0.668) 17.391 11.383 ( 0.384 0.384 -2.809) 2.861 11.496 ( 0.917 0.917 4.021) 4.225 11.573 ( -2.520 -2.520 -1.401) 3.830 11.884 ( 3.177 3.177 -0.507) 4.522 12.572 ( -15.506 -15.506 10.508) 24.317 12.634 ( -20.400 -20.400 7.361) 29.775 13.240 ( 9.966 9.966 0.830) 14.119 13.342 ( 5.555 5.555 -1.750) 8.049 13.462 ( 1.012 1.012 -6.811) 6.960 13.666 ( -6.897 -6.897 5.234) 11.069 15.198 ( 6.160 6.160 -0.838) 8.751 15.291 ( 1.411 1.411 -5.494) 5.845 16.174 ( 1.697 1.697 -4.613) 5.200 16.488 ( -7.793 -7.793 7.952) 13.591 16.507 ( -6.502 -6.502 6.652) 11.349 17.127 ( 9.045 9.045 -18.009) 22.090 17.691 ( -0.588 -0.588 18.418) 18.436 17.961 ( -13.667 -13.667 -0.506) 19.335 20.568 ( 9.306 9.306 -4.739) 13.988 21.985 ( -3.133 -3.133 1.671) 4.735 21.993 ( -2.993 -2.993 1.224) 4.406 23.505 ( 15.364 15.364 -11.706) 24.681 23.740 ( 11.997 11.997 5.164) 17.735 23.956 ( 2.580 2.580 -8.100) 8.884 24.666 ( 4.940 4.940 -4.014) 8.057 25.158 ( -7.102 -7.102 6.681) 12.062 25.219 ( -10.593 -10.593 3.792) 15.453 26.688 ( 4.963 4.963 -0.618) 7.046 27.039 ( 8.843 8.843 4.629) 13.335 27.364 ( -7.392 -7.392 -18.879) 21.580 28.081 ( -17.985 -17.985 21.168) 33.091 29.687 ( 3.748 3.748 1.643) 5.549 29.759 ( 1.138 1.138 -0.274) 1.633 29.863 ( -2.744 -2.744 -2.845) 4.812 30.562 ( 2.498 2.498 -1.709) 3.924 30.645 ( 0.558 0.558 0.498) 0.933 30.655 ( 0.020 0.020 -0.192) 0.194 31.423 ( -7.586 -7.586 3.901) 11.416 32.809 ( 5.470 5.470 1.032) 7.804 32.922 ( 0.324 0.324 -5.266) 5.286 33.388 ( 4.587 4.587 0.627) 6.517 33.398 ( 4.135 4.135 -1.195) 5.969 33.646 ( -2.263 -2.263 -1.932) 3.738 ======================= Grid point 316 (32/35) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.319 ( 20.211 0.000 0.000) 20.211 3.319 ( 20.211 0.000 0.000) 20.211 3.679 ( -7.994 -0.000 -0.000) 7.994 4.072 ( -3.463 -0.000 -0.000) 3.463 4.072 ( -3.463 -0.000 -0.000) 3.463 4.263 ( -5.077 -0.000 -0.000) 5.077 4.568 ( 2.235 0.000 0.000) 2.235 4.568 ( 2.235 0.000 0.000) 2.235 4.691 ( -1.595 -0.000 -0.000) 1.595 5.177 ( 5.532 0.000 0.000) 5.532 5.236 ( 8.806 0.000 0.000) 8.806 5.776 ( -2.183 -0.000 -0.000) 2.183 5.793 ( 0.159 0.000 0.000) 0.159 5.793 ( 0.159 0.000 0.000) 0.159 6.398 ( 32.509 0.000 0.000) 32.509 7.384 ( 17.416 0.000 0.000) 17.416 8.262 ( 5.519 0.000 0.000) 5.519 8.262 ( 5.519 0.000 0.000) 5.519 8.629 ( -3.957 -0.000 -0.000) 3.957 9.027 ( -19.395 -0.000 -0.000) 19.395 9.218 ( 15.076 0.000 0.000) 15.076 9.218 ( 15.076 0.000 0.000) 15.076 9.725 ( -5.486 -0.000 -0.000) 5.486 10.180 ( -2.277 -0.000 -0.000) 2.277 10.180 ( -2.277 -0.000 -0.000) 2.277 11.119 ( -23.656 -0.000 -0.000) 23.656 11.461 ( 0.251 0.000 0.000) 0.251 11.461 ( 0.251 0.000 0.000) 0.251 11.580 ( -3.396 -0.000 -0.000) 3.396 11.850 ( -0.063 -0.000 -0.000) 0.063 12.600 ( -24.744 -0.000 -0.000) 24.744 12.600 ( -24.744 -0.000 -0.000) 24.744 12.994 ( 24.321 0.000 0.000) 24.321 13.506 ( 1.581 0.000 0.000) 1.581 13.506 ( 1.581 0.000 0.000) 1.581 13.547 ( -1.359 -0.000 -0.000) 1.359 15.232 ( 5.632 0.000 0.000) 5.632 15.528 ( -14.001 -0.000 -0.000) 14.001 16.279 ( -1.832 -0.000 -0.000) 1.832 16.279 ( -1.832 -0.000 -0.000) 1.832 16.443 ( -7.136 -0.000 -0.000) 7.136 17.468 ( 4.618 0.000 0.000) 4.618 17.468 ( 4.618 0.000 0.000) 4.618 17.849 ( -14.296 -0.000 -0.000) 14.296 20.581 ( 12.774 0.000 0.000) 12.774 21.961 ( -3.639 -0.000 -0.000) 3.639 22.022 ( -5.982 -0.000 -0.000) 5.982 23.576 ( 20.552 0.000 0.000) 20.552 23.576 ( 20.552 0.000 0.000) 20.552 24.074 ( 4.378 0.000 0.000) 4.378 24.646 ( 9.163 0.000 0.000) 9.163 25.148 ( -11.220 -0.000 -0.000) 11.220 25.148 ( -11.220 -0.000 -0.000) 11.220 26.700 ( 3.708 0.000 0.000) 3.708 27.499 ( -7.952 -0.000 -0.000) 7.952 27.499 ( -7.952 -0.000 -0.000) 7.952 27.509 ( -8.201 -0.000 -0.000) 8.201 29.524 ( 11.160 0.000 0.000) 11.160 29.903 ( -4.730 -0.000 -0.000) 4.730 29.903 ( -4.730 -0.000 -0.000) 4.730 30.580 ( 3.055 0.000 0.000) 3.055 30.637 ( 1.147 0.000 0.000) 1.147 30.637 ( 1.147 0.000 0.000) 1.147 31.418 ( -11.021 -0.000 -0.000) 11.021 32.736 ( 8.425 0.000 0.000) 8.425 33.035 ( -2.839 -0.000 -0.000) 2.839 33.361 ( 7.929 0.000 0.000) 7.929 33.361 ( 7.929 0.000 0.000) 7.929 33.692 ( -4.919 -0.000 -0.000) 4.919 ======================= Grid point 325 (33/35) ======================= q-point: (-0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.463 ( 5.545 4.682 0.000) 7.257 3.530 ( 6.080 -2.610 0.000) 6.616 3.661 ( -2.064 -6.542 0.000) 6.860 4.008 ( 3.568 7.510 -0.000) 8.314 4.046 ( 2.430 3.267 -0.000) 4.072 4.223 ( -3.830 -2.683 -0.000) 4.676 4.577 ( 2.539 2.790 -0.000) 3.773 4.585 ( 2.707 2.233 0.000) 3.510 4.689 ( -1.454 -2.082 0.000) 2.540 5.246 ( 5.126 1.323 0.000) 5.294 5.284 ( 3.077 3.318 -0.000) 4.526 5.759 ( 1.363 1.563 -0.000) 2.074 5.780 ( 0.183 1.522 -0.000) 1.532 5.805 ( -0.467 -1.360 0.000) 1.438 6.729 ( 13.446 1.551 0.000) 13.535 7.727 ( 29.380 1.946 0.000) 29.444 8.275 ( 2.172 5.644 -0.000) 6.047 8.331 ( 0.944 -2.753 0.000) 2.911 8.550 ( -4.860 4.777 -0.000) 6.815 8.719 ( -12.468 3.705 -0.000) 13.006 9.280 ( 12.214 13.749 -0.000) 18.391 9.412 ( 10.595 0.396 0.000) 10.603 9.735 ( -5.226 -8.772 0.000) 10.210 10.108 ( 4.556 10.382 -0.000) 11.337 10.349 ( 1.392 -19.224 0.000) 19.275 10.776 ( -23.898 -0.009 -0.000) 23.898 11.434 ( -1.204 1.725 -0.000) 2.103 11.456 ( -0.306 0.272 -0.000) 0.410 11.544 ( -3.769 -2.877 -0.000) 4.741 11.892 ( 3.324 -1.269 0.000) 3.558 12.331 ( -19.937 -8.683 -0.000) 21.746 12.344 ( -22.649 -11.361 -0.000) 25.338 13.285 ( 17.368 0.657 0.000) 17.381 13.470 ( 1.050 7.369 -0.000) 7.444 13.521 ( 1.222 0.290 0.000) 1.256 13.549 ( -4.654 -4.242 -0.000) 6.297 15.267 ( 4.052 3.037 0.000) 5.064 15.364 ( -4.795 2.813 -0.000) 5.559 16.242 ( 0.053 2.061 -0.000) 2.062 16.311 ( -2.808 -6.584 0.000) 7.158 16.387 ( -6.490 -4.345 -0.000) 7.810 17.430 ( 3.497 8.766 -0.000) 9.438 17.514 ( 2.603 0.903 0.000) 2.755 17.792 ( -10.093 -11.449 0.000) 15.263 20.696 ( 8.628 4.574 0.000) 9.766 21.934 ( -2.495 -2.064 -0.000) 3.238 21.957 ( -4.245 -1.200 -0.000) 4.411 23.795 ( 17.026 7.576 0.000) 18.636 23.802 ( 17.624 6.978 0.000) 18.955 24.074 ( 2.017 5.221 -0.000) 5.597 24.740 ( 5.843 1.903 0.000) 6.145 25.031 ( -8.906 -3.979 -0.000) 9.754 25.060 ( -9.906 -7.532 -0.000) 12.444 26.747 ( 6.120 2.784 0.000) 6.724 27.168 ( -1.238 14.373 -0.000) 14.426 27.435 ( -8.790 -6.887 -0.000) 11.167 27.634 ( -13.000 -17.806 0.000) 22.046 29.675 ( 8.751 -1.236 0.000) 8.838 29.816 ( -3.312 4.242 -0.000) 5.382 29.857 ( -3.210 -1.454 -0.000) 3.524 30.606 ( 2.526 1.775 0.000) 3.087 30.648 ( 0.741 0.351 0.000) 0.820 30.654 ( 0.582 -0.336 0.000) 0.672 31.311 ( -8.269 -4.241 -0.000) 9.293 32.841 ( 6.711 0.763 0.000) 6.754 32.976 ( -2.533 1.960 -0.000) 3.203 33.441 ( 6.232 3.138 0.000) 6.977 33.453 ( 6.051 1.810 0.000) 6.316 33.633 ( -4.027 -1.046 -0.000) 4.161 ======================= Grid point 335 (34/35) ======================= q-point: (-0.44 -0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.523 ( 0.443 0.443 -3.528) 3.583 3.523 ( 2.499 2.499 0.586) 3.583 3.664 ( -4.545 -4.545 4.545) 7.872 4.014 ( 5.680 5.680 -5.680) 9.839 4.144 ( -1.814 -1.814 -4.664) 5.322 4.144 ( 2.505 2.505 3.973) 5.322 4.598 ( 2.115 2.115 -2.550) 3.930 4.598 ( 2.405 2.405 -1.970) 3.930 4.685 ( -1.430 -1.430 1.430) 2.477 5.292 ( 1.845 1.845 -3.126) 4.072 5.292 ( 2.699 2.699 -1.418) 4.072 5.784 ( 0.198 0.198 -0.877) 0.921 5.784 ( 0.651 0.651 0.029) 0.921 5.785 ( 0.466 0.466 -0.466) 0.807 6.817 ( 3.609 3.609 -3.609) 6.252 8.120 ( 1.148 1.148 -20.414) 20.478 8.120 ( 13.992 13.992 5.273) 20.478 8.399 ( -3.216 -3.216 3.216) 5.570 8.542 ( -1.404 -1.404 -4.626) 5.034 8.542 ( 2.616 2.616 3.414) 5.034 9.410 ( 5.770 5.770 -11.279) 13.921 9.410 ( 9.442 9.442 -3.933) 13.921 9.732 ( -7.066 -7.066 7.066) 12.239 10.157 ( 6.660 6.660 -6.660) 11.535 10.479 ( -12.663 -12.663 -1.723) 17.991 10.479 ( -3.073 -3.073 17.458) 17.991 11.400 ( 0.943 0.943 -0.943) 1.633 11.493 ( -3.113 -3.113 0.089) 4.403 11.493 ( -1.097 -1.097 4.121) 4.403 11.937 ( 0.290 0.290 -0.290) 0.503 12.174 ( -11.575 -11.575 11.287) 19.883 12.174 ( -11.383 -11.383 11.671) 19.883 13.460 ( 1.943 1.943 -7.278) 7.780 13.460 ( 5.500 5.500 -0.165) 7.780 13.497 ( 2.074 2.074 -2.074) 3.592 13.514 ( -3.823 -3.823 3.823) 6.622 15.309 ( 0.237 0.237 -2.809) 2.829 15.309 ( 1.952 1.952 0.620) 2.829 16.221 ( 1.748 1.748 -1.748) 3.027 16.332 ( -5.084 -5.084 2.522) 7.619 16.332 ( -3.376 -3.376 5.938) 7.619 17.381 ( 8.343 8.343 -8.343) 14.451 17.662 ( -7.755 -7.755 -1.028) 11.016 17.662 ( -1.900 -1.900 10.683) 11.016 20.755 ( 4.356 4.356 -4.356) 7.545 21.922 ( -1.938 -1.938 1.257) 3.015 21.922 ( -1.484 -1.484 2.164) 3.015 23.888 ( 11.397 11.397 -11.397) 19.740 24.026 ( 2.269 2.269 -10.489) 10.969 24.026 ( 7.749 7.749 0.471) 10.969 24.779 ( 2.894 2.894 -2.894) 5.013 24.978 ( -6.396 -6.396 5.125) 10.396 24.978 ( -5.549 -5.549 6.819) 10.396 26.802 ( 3.111 3.111 -3.111) 5.388 27.224 ( -1.863 -1.863 -7.577) 8.022 27.224 ( 4.430 4.430 5.009) 8.022 27.609 ( -15.143 -15.143 15.143) 26.228 29.776 ( -0.287 -0.287 -3.764) 3.786 29.776 ( 2.414 2.414 1.638) 3.786 29.811 ( -0.560 -0.560 0.560) 0.970 30.622 ( 1.697 1.697 -1.697) 2.939 30.657 ( 0.085 0.085 -0.329) 0.350 30.657 ( 0.248 0.248 -0.003) 0.350 31.253 ( -4.468 -4.468 4.468) 7.738 32.922 ( -0.202 -0.202 -4.053) 4.064 32.922 ( 2.635 2.635 1.620) 4.064 33.496 ( 2.661 2.661 -2.999) 4.813 33.496 ( 2.887 2.887 -2.549) 4.813 33.594 ( -1.304 -1.304 1.304) 2.258 ======================= Grid point 424 (35/35) ======================= q-point: (-0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.558 ( 0.847 0.000 0.000) 0.847 3.558 ( 0.847 0.000 0.000) 0.847 3.568 ( -1.230 -0.000 -0.000) 1.230 4.117 ( 3.489 0.000 0.000) 3.489 4.117 ( 3.489 0.000 0.000) 3.489 4.158 ( -2.062 -0.000 -0.000) 2.062 4.639 ( 2.183 0.000 0.000) 2.183 4.639 ( 2.183 0.000 0.000) 2.183 4.657 ( -0.381 -0.000 -0.000) 0.381 5.315 ( 3.205 0.000 0.000) 3.205 5.332 ( 0.864 0.000 0.000) 0.864 5.785 ( 1.148 0.000 0.000) 1.148 5.794 ( -0.018 -0.000 -0.000) 0.018 5.794 ( -0.018 -0.000 -0.000) 0.018 6.866 ( 4.756 0.000 0.000) 4.756 8.152 ( 25.195 0.000 0.000) 25.195 8.328 ( 0.446 0.000 0.000) 0.446 8.328 ( 0.446 0.000 0.000) 0.446 8.531 ( -1.170 -0.000 -0.000) 1.170 8.602 ( -8.982 -0.000 -0.000) 8.982 9.539 ( 5.864 0.000 0.000) 5.864 9.539 ( 5.864 0.000 0.000) 5.864 9.598 ( -2.838 -0.000 -0.000) 2.838 10.258 ( 5.773 0.000 0.000) 5.773 10.258 ( 5.773 0.000 0.000) 5.773 10.459 ( -19.668 -0.000 -0.000) 19.668 11.438 ( -1.774 -0.000 -0.000) 1.774 11.438 ( -1.774 -0.000 -0.000) 1.774 11.448 ( -3.645 -0.000 -0.000) 3.645 11.911 ( 2.346 0.000 0.000) 2.346 12.022 ( -13.095 -0.000 -0.000) 13.095 12.022 ( -13.095 -0.000 -0.000) 13.095 13.461 ( -2.966 -0.000 -0.000) 2.966 13.476 ( 9.194 0.000 0.000) 9.194 13.537 ( 0.432 0.000 0.000) 0.432 13.537 ( 0.432 0.000 0.000) 0.432 15.312 ( 0.919 0.000 0.000) 0.919 15.330 ( -2.090 -0.000 -0.000) 2.090 16.258 ( -0.064 -0.000 -0.000) 0.064 16.258 ( -0.064 -0.000 -0.000) 0.064 16.283 ( -3.543 -0.000 -0.000) 3.543 17.549 ( 1.341 0.000 0.000) 1.341 17.549 ( 1.341 0.000 0.000) 1.341 17.589 ( -4.482 -0.000 -0.000) 4.482 20.815 ( 4.167 0.000 0.000) 4.167 21.893 ( -1.250 -0.000 -0.000) 1.250 21.901 ( -2.357 -0.000 -0.000) 2.357 24.061 ( 11.840 0.000 0.000) 11.840 24.061 ( 11.840 0.000 0.000) 11.840 24.142 ( 0.893 0.000 0.000) 0.893 24.817 ( 3.110 0.000 0.000) 3.110 24.888 ( -6.588 -0.000 -0.000) 6.588 24.888 ( -6.588 -0.000 -0.000) 6.588 26.850 ( 5.399 0.000 0.000) 5.399 27.286 ( -5.307 -0.000 -0.000) 5.307 27.286 ( -5.307 -0.000 -0.000) 5.307 27.295 ( -6.081 -0.000 -0.000) 6.081 29.764 ( 5.032 0.000 0.000) 5.032 29.811 ( -1.724 -0.000 -0.000) 1.724 29.811 ( -1.724 -0.000 -0.000) 1.724 30.649 ( 1.581 0.000 0.000) 1.581 30.658 ( 0.380 0.000 0.000) 0.380 30.658 ( 0.380 0.000 0.000) 0.380 31.188 ( -4.774 -0.000 -0.000) 4.774 32.917 ( 3.843 0.000 0.000) 3.843 32.958 ( -1.889 -0.000 -0.000) 1.889 33.534 ( 3.646 0.000 0.000) 3.646 33.534 ( 3.646 0.000 0.000) 3.646 33.579 ( -2.582 -0.000 -0.000) 2.582 =================== 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 3/50301 10.0 1423.131 1423.131 1423.131 -0.000 -0.000 0.000 3/50301 20.0 2960.881 2960.881 2960.881 -0.000 0.000 0.000 3/50301 30.0 1120.204 1120.204 1120.204 0.000 0.000 0.000 3/50301 40.0 520.369 520.369 520.369 0.000 0.000 0.000 3/50301 50.0 309.885 309.885 309.885 0.000 0.000 0.000 3/50301 60.0 212.227 212.227 212.227 0.000 0.000 0.000 3/50301 70.0 157.779 157.779 157.779 0.000 0.000 0.000 3/50301 80.0 123.819 123.819 123.819 0.000 0.000 0.000 3/50301 90.0 101.015 101.015 101.015 0.000 0.000 0.000 3/50301 100.0 84.868 84.868 84.868 0.000 0.000 0.000 3/50301 110.0 72.957 72.957 72.957 0.000 0.000 0.000 3/50301 120.0 63.877 63.877 63.877 0.000 0.000 0.000 3/50301 130.0 56.764 56.764 56.764 0.000 0.000 0.000 3/50301 140.0 51.062 51.062 51.062 0.000 0.000 0.000 3/50301 150.0 46.401 46.401 46.401 0.000 0.000 0.000 3/50301 160.0 42.525 42.525 42.525 0.000 0.000 0.000 3/50301 170.0 39.255 39.255 39.255 0.000 0.000 0.000 3/50301 180.0 36.460 36.460 36.460 0.000 0.000 0.000 3/50301 190.0 34.044 34.044 34.044 0.000 0.000 0.000 3/50301 200.0 31.935 31.935 31.935 0.000 0.000 0.000 3/50301 210.0 30.078 30.078 30.078 0.000 0.000 0.000 3/50301 220.0 28.430 28.430 28.430 0.000 0.000 0.000 3/50301 230.0 26.958 26.958 26.958 0.000 0.000 0.000 3/50301 240.0 25.634 25.634 25.634 0.000 0.000 0.000 3/50301 250.0 24.437 24.437 24.437 0.000 0.000 0.000 3/50301 260.0 23.350 23.350 23.350 0.000 0.000 0.000 3/50301 270.0 22.358 22.358 22.358 0.000 0.000 0.000 3/50301 280.0 21.449 21.449 21.449 0.000 0.000 0.000 3/50301 290.0 20.613 20.613 20.613 0.000 0.000 0.000 3/50301 300.0 19.841 19.841 19.841 0.000 0.000 0.000 3/50301 310.0 19.127 19.127 19.127 0.000 0.000 0.000 3/50301 320.0 18.463 18.463 18.463 0.000 0.000 0.000 3/50301 330.0 17.845 17.845 17.845 0.000 0.000 0.000 3/50301 340.0 17.268 17.268 17.268 0.000 0.000 0.000 3/50301 350.0 16.729 16.729 16.729 0.000 0.000 0.000 3/50301 360.0 16.222 16.222 16.222 0.000 0.000 0.000 3/50301 370.0 15.747 15.747 15.747 0.000 0.000 0.000 3/50301 380.0 15.299 15.299 15.299 0.000 0.000 0.000 3/50301 390.0 14.876 14.876 14.876 0.000 0.000 0.000 3/50301 400.0 14.477 14.477 14.477 0.000 0.000 0.000 3/50301 410.0 14.099 14.099 14.099 0.000 0.000 0.000 3/50301 420.0 13.741 13.741 13.741 0.000 0.000 0.000 3/50301 430.0 13.401 13.401 13.401 0.000 0.000 0.000 3/50301 440.0 13.078 13.078 13.078 0.000 0.000 0.000 3/50301 450.0 12.771 12.771 12.771 0.000 0.000 0.000 3/50301 460.0 12.477 12.477 12.477 0.000 0.000 0.000 3/50301 470.0 12.198 12.198 12.198 -0.000 0.000 0.000 3/50301 480.0 11.931 11.931 11.931 -0.000 0.000 0.000 3/50301 490.0 11.675 11.675 11.675 -0.000 0.000 0.000 3/50301 500.0 11.431 11.431 11.431 -0.000 0.000 0.000 3/50301 510.0 11.197 11.197 11.197 -0.000 0.000 0.000 3/50301 520.0 10.972 10.972 10.972 -0.000 0.000 0.000 3/50301 530.0 10.756 10.756 10.756 -0.000 0.000 0.000 3/50301 540.0 10.549 10.549 10.549 -0.000 0.000 0.000 3/50301 550.0 10.350 10.350 10.350 -0.000 0.000 0.000 3/50301 560.0 10.158 10.158 10.158 -0.000 0.000 0.000 3/50301 570.0 9.974 9.974 9.974 -0.000 0.000 0.000 3/50301 580.0 9.796 9.796 9.796 -0.000 0.000 0.000 3/50301 590.0 9.625 9.625 9.625 -0.000 0.000 0.000 3/50301 600.0 9.459 9.459 9.459 -0.000 0.000 0.000 3/50301 610.0 9.299 9.299 9.299 -0.000 0.000 0.000 3/50301 620.0 9.145 9.145 9.145 -0.000 0.000 0.000 3/50301 630.0 8.996 8.996 8.996 -0.000 0.000 0.000 3/50301 640.0 8.851 8.851 8.851 -0.000 0.000 0.000 3/50301 650.0 8.711 8.711 8.711 -0.000 0.000 0.000 3/50301 660.0 8.576 8.576 8.576 -0.000 0.000 0.000 3/50301 670.0 8.445 8.445 8.445 -0.000 0.000 0.000 3/50301 680.0 8.318 8.318 8.318 -0.000 0.000 0.000 3/50301 690.0 8.194 8.194 8.194 -0.000 0.000 0.000 3/50301 700.0 8.075 8.075 8.075 -0.000 0.000 0.000 3/50301 710.0 7.959 7.959 7.959 -0.000 0.000 0.000 3/50301 720.0 7.846 7.846 7.846 -0.000 0.000 0.000 3/50301 730.0 7.736 7.736 7.736 -0.000 0.000 0.000 3/50301 740.0 7.630 7.630 7.630 -0.000 0.000 0.000 3/50301 750.0 7.526 7.526 7.526 -0.000 0.000 0.000 3/50301 760.0 7.425 7.425 7.425 -0.000 0.000 0.000 3/50301 770.0 7.327 7.327 7.327 -0.000 0.000 0.000 3/50301 780.0 7.231 7.231 7.231 -0.000 0.000 0.000 3/50301 790.0 7.138 7.138 7.138 -0.000 0.000 0.000 3/50301 800.0 7.048 7.048 7.048 -0.000 0.000 0.000 3/50301 810.0 6.959 6.959 6.959 -0.000 0.000 0.000 3/50301 820.0 6.873 6.873 6.873 -0.000 0.000 0.000 3/50301 830.0 6.789 6.789 6.789 -0.000 0.000 0.000 3/50301 840.0 6.707 6.707 6.707 -0.000 0.000 0.000 3/50301 850.0 6.627 6.627 6.627 -0.000 0.000 0.000 3/50301 860.0 6.549 6.549 6.549 -0.000 0.000 0.000 3/50301 870.0 6.473 6.473 6.473 -0.000 0.000 0.000 3/50301 880.0 6.398 6.398 6.398 -0.000 0.000 0.000 3/50301 890.0 6.326 6.326 6.326 -0.000 0.000 0.000 3/50301 900.0 6.254 6.254 6.254 -0.000 0.000 0.000 3/50301 910.0 6.185 6.185 6.185 -0.000 0.000 0.000 3/50301 920.0 6.117 6.117 6.117 -0.000 0.000 0.000 3/50301 930.0 6.050 6.050 6.050 -0.000 0.000 0.000 3/50301 940.0 5.985 5.985 5.985 -0.000 0.000 0.000 3/50301 950.0 5.922 5.922 5.922 -0.000 0.000 0.000 3/50301 960.0 5.859 5.859 5.859 -0.000 0.000 0.000 3/50301 970.0 5.798 5.798 5.798 -0.000 0.000 0.000 3/50301 980.0 5.739 5.739 5.739 -0.000 0.000 0.000 3/50301 990.0 5.680 5.680 5.680 -0.000 0.000 0.000 3/50301 1000.0 5.623 5.623 5.623 -0.000 0.000 0.000 3/50301 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 13:36:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|