----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:55:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-31c (163) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.450394194296873 0.000000000000000 0.000000000000000 b -3.225197097148436 5.586205236684748 0.000000000000000 c 0.000000000000000 0.000000000000000 13.289341170000000 Atomic positions (fractional): *1 P 0.66666666666667 0.33333333333333 0.33513723605957 30.974 2 P 0.66666666666667 0.33333333333333 0.16486276394043 30.974 3 P 0.33333333333333 0.66666666666667 0.66486276394043 30.974 4 P 0.33333333333333 0.66666666666667 0.83513723605957 30.974 *5 Se 0.67485439777600 0.01034431268681 0.11709218437039 78.960 6 Se 0.67485439777600 0.66451008508919 0.38290781562961 78.960 7 Se 0.33548991491081 0.01034431268681 0.38290781562961 78.960 8 Se 0.98965568731319 0.32514560222400 0.38290781562961 78.960 9 Se 0.66451008508919 0.67485439777600 0.88290781562961 78.960 10 Se 0.01034431268681 0.33548991491081 0.88290781562961 78.960 11 Se 0.32514560222400 0.98965568731319 0.88290781562961 78.960 12 Se 0.32514560222400 0.33548991491081 0.61709218437039 78.960 13 Se 0.66451008508919 0.98965568731319 0.61709218437039 78.960 14 Se 0.01034431268681 0.67485439777600 0.61709218437039 78.960 15 Se 0.33548991491081 0.32514560222400 0.11709218437039 78.960 16 Se 0.98965568731319 0.66451008508919 0.11709218437039 78.960 *17 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 18 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 *19 In 0.00000000000000 0.00000000000000 0.75000000000000 114.818 20 In 0.00000000000000 0.00000000000000 0.25000000000000 114.818 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.450394194296873 0.000000000000000 0.000000000000000 b -3.225197097148436 5.586205236684748 0.000000000000000 c 0.000000000000000 0.000000000000000 13.289341170000000 Atomic positions (fractional): *1 P 0.66666666666667 0.33333333333333 0.33513723605957 30.974 > 1 2 P 0.66666666666667 0.33333333333333 0.16486276394043 30.974 > 2 3 P 0.33333333333333 0.66666666666667 0.66486276394043 30.974 > 3 4 P 0.33333333333333 0.66666666666667 0.83513723605957 30.974 > 4 *5 Se 0.67485439777600 0.01034431268681 0.11709218437039 78.960 > 5 6 Se 0.67485439777600 0.66451008508919 0.38290781562961 78.960 > 6 7 Se 0.33548991491081 0.01034431268681 0.38290781562961 78.960 > 7 8 Se 0.98965568731319 0.32514560222400 0.38290781562961 78.960 > 8 9 Se 0.66451008508919 0.67485439777600 0.88290781562961 78.960 > 9 10 Se 0.01034431268681 0.33548991491081 0.88290781562961 78.960 > 10 11 Se 0.32514560222400 0.98965568731319 0.88290781562961 78.960 > 11 12 Se 0.32514560222400 0.33548991491081 0.61709218437039 78.960 > 12 13 Se 0.66451008508919 0.98965568731319 0.61709218437039 78.960 > 13 14 Se 0.01034431268681 0.67485439777600 0.61709218437039 78.960 > 14 15 Se 0.33548991491081 0.32514560222400 0.11709218437039 78.960 > 15 16 Se 0.98965568731319 0.66451008508919 0.11709218437039 78.960 > 16 *17 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 > 17 18 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 > 18 *19 In 0.00000000000000 0.00000000000000 0.75000000000000 114.818 > 19 20 In 0.00000000000000 0.00000000000000 0.25000000000000 114.818 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.900788388593746 0.000000000000000 0.000000000000000 b -6.450394194296872 11.172410473369496 0.000000000000000 c 0.000000000000000 0.000000000000000 13.289341170000000 Atomic positions (fractional): *1 P 0.33333333333333 0.16666666666667 0.33513723605957 30.974 > 1 2 P 0.83333333333333 0.16666666666667 0.33513723605957 30.974 > 1 3 P 0.33333333333333 0.66666666666667 0.33513723605957 30.974 > 1 4 P 0.83333333333333 0.66666666666667 0.33513723605957 30.974 > 1 5 P 0.33333333333333 0.16666666666667 0.16486276394043 30.974 > 2 6 P 0.83333333333333 0.16666666666667 0.16486276394043 30.974 > 2 7 P 0.33333333333333 0.66666666666667 0.16486276394043 30.974 > 2 8 P 0.83333333333333 0.66666666666667 0.16486276394043 30.974 > 2 9 P 0.16666666666667 0.33333333333333 0.66486276394043 30.974 > 3 10 P 0.66666666666667 0.33333333333333 0.66486276394043 30.974 > 3 11 P 0.16666666666667 0.83333333333333 0.66486276394043 30.974 > 3 12 P 0.66666666666667 0.83333333333333 0.66486276394043 30.974 > 3 13 P 0.16666666666667 0.33333333333333 0.83513723605957 30.974 > 4 14 P 0.66666666666667 0.33333333333333 0.83513723605957 30.974 > 4 15 P 0.16666666666667 0.83333333333333 0.83513723605957 30.974 > 4 16 P 0.66666666666667 0.83333333333333 0.83513723605957 30.974 > 4 *17 Se 0.33742719888800 0.00517215634340 0.11709218437039 78.960 > 5 18 Se 0.83742719888800 0.00517215634340 0.11709218437039 78.960 > 5 19 Se 0.33742719888800 0.50517215634340 0.11709218437039 78.960 > 5 20 Se 0.83742719888800 0.50517215634340 0.11709218437039 78.960 > 5 21 Se 0.33742719888800 0.33225504254459 0.38290781562961 78.960 > 6 22 Se 0.83742719888800 0.33225504254459 0.38290781562961 78.960 > 6 23 Se 0.33742719888800 0.83225504254459 0.38290781562961 78.960 > 6 24 Se 0.83742719888800 0.83225504254459 0.38290781562961 78.960 > 6 25 Se 0.16774495745541 0.00517215634340 0.38290781562961 78.960 > 7 26 Se 0.66774495745541 0.00517215634340 0.38290781562961 78.960 > 7 27 Se 0.16774495745541 0.50517215634340 0.38290781562961 78.960 > 7 28 Se 0.66774495745541 0.50517215634340 0.38290781562961 78.960 > 7 29 Se 0.49482784365660 0.16257280111200 0.38290781562961 78.960 > 8 30 Se 0.99482784365660 0.16257280111200 0.38290781562961 78.960 > 8 31 Se 0.49482784365660 0.66257280111200 0.38290781562961 78.960 > 8 32 Se 0.99482784365660 0.66257280111200 0.38290781562961 78.960 > 8 33 Se 0.33225504254459 0.33742719888800 0.88290781562961 78.960 > 9 34 Se 0.83225504254459 0.33742719888800 0.88290781562961 78.960 > 9 35 Se 0.33225504254459 0.83742719888800 0.88290781562961 78.960 > 9 36 Se 0.83225504254459 0.83742719888800 0.88290781562961 78.960 > 9 37 Se 0.00517215634340 0.16774495745541 0.88290781562961 78.960 > 10 38 Se 0.50517215634340 0.16774495745541 0.88290781562961 78.960 > 10 39 Se 0.00517215634340 0.66774495745541 0.88290781562961 78.960 > 10 40 Se 0.50517215634340 0.66774495745541 0.88290781562961 78.960 > 10 41 Se 0.16257280111200 0.49482784365660 0.88290781562961 78.960 > 11 42 Se 0.66257280111200 0.49482784365660 0.88290781562961 78.960 > 11 43 Se 0.16257280111200 0.99482784365660 0.88290781562961 78.960 > 11 44 Se 0.66257280111200 0.99482784365660 0.88290781562961 78.960 > 11 45 Se 0.16257280111200 0.16774495745541 0.61709218437039 78.960 > 12 46 Se 0.66257280111200 0.16774495745541 0.61709218437039 78.960 > 12 47 Se 0.16257280111200 0.66774495745541 0.61709218437039 78.960 > 12 48 Se 0.66257280111200 0.66774495745541 0.61709218437039 78.960 > 12 49 Se 0.33225504254459 0.49482784365660 0.61709218437039 78.960 > 13 50 Se 0.83225504254459 0.49482784365660 0.61709218437039 78.960 > 13 51 Se 0.33225504254459 0.99482784365660 0.61709218437039 78.960 > 13 52 Se 0.83225504254459 0.99482784365660 0.61709218437039 78.960 > 13 53 Se 0.00517215634340 0.33742719888800 0.61709218437039 78.960 > 14 54 Se 0.50517215634340 0.33742719888800 0.61709218437039 78.960 > 14 55 Se 0.00517215634340 0.83742719888800 0.61709218437039 78.960 > 14 56 Se 0.50517215634340 0.83742719888800 0.61709218437039 78.960 > 14 57 Se 0.16774495745541 0.16257280111200 0.11709218437039 78.960 > 15 58 Se 0.66774495745541 0.16257280111200 0.11709218437039 78.960 > 15 59 Se 0.16774495745541 0.66257280111200 0.11709218437039 78.960 > 15 60 Se 0.66774495745541 0.66257280111200 0.11709218437039 78.960 > 15 61 Se 0.49482784365660 0.33225504254459 0.11709218437039 78.960 > 16 62 Se 0.99482784365660 0.33225504254459 0.11709218437039 78.960 > 16 63 Se 0.49482784365660 0.83225504254459 0.11709218437039 78.960 > 16 64 Se 0.99482784365660 0.83225504254459 0.11709218437039 78.960 > 16 *65 Ag 0.33333333333333 0.16666666666667 0.75000000000000 107.868 > 17 66 Ag 0.83333333333333 0.16666666666667 0.75000000000000 107.868 > 17 67 Ag 0.33333333333333 0.66666666666667 0.75000000000000 107.868 > 17 68 Ag 0.83333333333333 0.66666666666667 0.75000000000000 107.868 > 17 69 Ag 0.16666666666667 0.33333333333333 0.25000000000000 107.868 > 18 70 Ag 0.66666666666667 0.33333333333333 0.25000000000000 107.868 > 18 71 Ag 0.16666666666667 0.83333333333333 0.25000000000000 107.868 > 18 72 Ag 0.66666666666667 0.83333333333333 0.25000000000000 107.868 > 18 *73 In 0.00000000000000 0.00000000000000 0.75000000000000 114.818 > 19 74 In 0.50000000000000 0.00000000000000 0.75000000000000 114.818 > 19 75 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 19 76 In 0.50000000000000 0.50000000000000 0.75000000000000 114.818 > 19 77 In 0.00000000000000 0.00000000000000 0.25000000000000 114.818 > 20 78 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 20 79 In 0.00000000000000 0.50000000000000 0.25000000000000 114.818 > 20 80 In 0.50000000000000 0.50000000000000 0.25000000000000 114.818 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.7446703 -0.0000000 0.0000000 0.0000000 11.7446703 0.0000000 0.0000000 0.0000000 7.4857367 -------------------------- Born effective charges -------------------------- 1 P 2.6340561 0.4992454 0.0000000 -0.4992453 2.6340561 -0.0000000 0.0000000 -0.0000000 0.2829536 2 P 2.6340561 -0.4992454 0.0000000 0.4992453 2.6340561 -0.0000000 0.0000000 -0.0000000 0.2829536 3 P 2.6340561 0.4992454 0.0000000 -0.4992453 2.6340561 -0.0000000 0.0000000 -0.0000000 0.2829536 4 P 2.6340561 -0.4992454 0.0000000 0.4992453 2.6340561 -0.0000000 0.0000000 -0.0000000 0.2829536 5 Se -1.8849768 0.4506341 -0.2411050 0.4881545 -1.9098822 -0.0162895 -0.0750060 0.0701606 -0.6367431 6 Se -1.4971485 0.2642417 0.1346596 0.2267213 -2.2977106 0.2006583 -0.0232578 0.1000374 -0.6367431 7 Se -1.8849768 -0.4506341 -0.2411050 -0.4881545 -1.9098822 0.0162895 -0.0750060 -0.0701606 -0.6367431 8 Se -2.3101633 0.2426730 0.1064454 0.2051526 -1.4846958 -0.2169478 0.0982638 -0.0298769 -0.6367431 9 Se -2.3101633 -0.2426730 0.1064454 -0.2051526 -1.4846958 0.2169478 0.0982638 0.0298769 -0.6367431 10 Se -1.4971485 -0.2642417 0.1346596 -0.2267213 -2.2977106 -0.2006583 -0.0232578 -0.1000374 -0.6367431 11 Se -1.8849768 0.4506341 -0.2411050 0.4881545 -1.9098822 -0.0162895 -0.0750060 0.0701606 -0.6367431 12 Se -1.4971485 0.2642417 0.1346596 0.2267213 -2.2977106 0.2006583 -0.0232578 0.1000374 -0.6367431 13 Se -1.8849768 -0.4506341 -0.2411050 -0.4881545 -1.9098822 0.0162895 -0.0750060 -0.0701606 -0.6367431 14 Se -2.3101633 0.2426730 0.1064454 0.2051526 -1.4846958 -0.2169478 0.0982638 -0.0298769 -0.6367431 15 Se -2.3101633 -0.2426730 0.1064454 -0.2051526 -1.4846958 0.2169478 0.0982638 0.0298769 -0.6367431 16 Se -1.4971485 -0.2642417 0.1346596 -0.2267213 -2.2977106 -0.2006583 -0.0232578 -0.1000374 -0.6367431 17 Ag 1.8093975 0.0000000 0.0000000 0.0000000 1.8093975 -0.0000000 0.0000000 -0.0000000 0.9321606 18 Ag 1.8093975 0.0000000 0.0000000 0.0000000 1.8093975 -0.0000000 0.0000000 -0.0000000 0.9321606 19 In 4.3070675 0.0000000 0.0000000 0.0000000 4.3070675 -0.0000000 0.0000000 -0.0000000 2.3223906 20 In 4.3070675 0.0000000 0.0000000 0.0000000 4.3070675 -0.0000000 0.0000000 -0.0000000 2.3223906 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 654 Number of blocks in projector: 340 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 304 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 94 Use standard eigh solver. Tree of FC basis block matrices: - (654, 638), data: False |-- (94, 90), data: True |-- (256, 252), data: True |-- (304, 296), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 100 / 240 - Time: 0.445 Solver_block: 200 / 240 - Time: 0.439 Solver_block: 240 / 240 - Time: 0.228 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.136 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 240/240 Permutation basis: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 654 Number of blocks in projector: 340 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 304 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 94 Use standard eigh solver. Tree of FC basis block matrices: - (654, 638), data: False |-- (94, 90), data: True |-- (256, 252), data: True |-- (304, 296), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:55:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:55:30]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-31c (163) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.450394194296873 0.000000000000000 0.000000000000000 b -3.225197097148436 5.586205236684748 0.000000000000000 c 0.000000000000000 0.000000000000000 13.289341170000000 Atomic positions (fractional): 1 P 0.66666666666667 0.33333333333333 0.33513723605957 30.974 2 P 0.66666666666667 0.33333333333333 0.16486276394043 30.974 3 P 0.33333333333333 0.66666666666667 0.66486276394043 30.974 4 P 0.33333333333333 0.66666666666667 0.83513723605957 30.974 5 Se 0.67485439777600 0.01034431268681 0.11709218437039 78.960 6 Se 0.67485439777600 0.66451008508919 0.38290781562961 78.960 7 Se 0.33548991491081 0.01034431268681 0.38290781562961 78.960 8 Se 0.98965568731319 0.32514560222400 0.38290781562961 78.960 9 Se 0.66451008508919 0.67485439777600 0.88290781562961 78.960 10 Se 0.01034431268681 0.33548991491081 0.88290781562961 78.960 11 Se 0.32514560222400 0.98965568731319 0.88290781562961 78.960 12 Se 0.32514560222400 0.33548991491081 0.61709218437039 78.960 13 Se 0.66451008508919 0.98965568731319 0.61709218437039 78.960 14 Se 0.01034431268681 0.67485439777600 0.61709218437039 78.960 15 Se 0.33548991491081 0.32514560222400 0.11709218437039 78.960 16 Se 0.98965568731319 0.66451008508919 0.11709218437039 78.960 17 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 18 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 19 In 0.00000000000000 0.00000000000000 0.75000000000000 114.818 20 In 0.00000000000000 0.00000000000000 0.25000000000000 114.818 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.900788388593746 0.000000000000000 0.000000000000000 b -6.450394194296872 11.172410473369496 0.000000000000000 c 0.000000000000000 0.000000000000000 13.289341170000000 Atomic positions (fractional): 1 P 0.33333333333333 0.16666666666667 0.33513723605957 30.974 > 1 2 P 0.83333333333333 0.16666666666667 0.33513723605957 30.974 > 1 3 P 0.33333333333333 0.66666666666667 0.33513723605957 30.974 > 1 4 P 0.83333333333333 0.66666666666667 0.33513723605957 30.974 > 1 5 P 0.33333333333333 0.16666666666667 0.16486276394043 30.974 > 5 6 P 0.83333333333333 0.16666666666667 0.16486276394043 30.974 > 5 7 P 0.33333333333333 0.66666666666667 0.16486276394043 30.974 > 5 8 P 0.83333333333333 0.66666666666667 0.16486276394043 30.974 > 5 9 P 0.16666666666667 0.33333333333333 0.66486276394043 30.974 > 9 10 P 0.66666666666667 0.33333333333333 0.66486276394043 30.974 > 9 11 P 0.16666666666667 0.83333333333333 0.66486276394043 30.974 > 9 12 P 0.66666666666667 0.83333333333333 0.66486276394043 30.974 > 9 13 P 0.16666666666667 0.33333333333333 0.83513723605957 30.974 > 13 14 P 0.66666666666667 0.33333333333333 0.83513723605957 30.974 > 13 15 P 0.16666666666667 0.83333333333333 0.83513723605957 30.974 > 13 16 P 0.66666666666667 0.83333333333333 0.83513723605957 30.974 > 13 17 Se 0.33742719888800 0.00517215634340 0.11709218437039 78.960 > 17 18 Se 0.83742719888800 0.00517215634340 0.11709218437039 78.960 > 17 19 Se 0.33742719888800 0.50517215634340 0.11709218437039 78.960 > 17 20 Se 0.83742719888800 0.50517215634340 0.11709218437039 78.960 > 17 21 Se 0.33742719888800 0.33225504254459 0.38290781562961 78.960 > 21 22 Se 0.83742719888800 0.33225504254459 0.38290781562961 78.960 > 21 23 Se 0.33742719888800 0.83225504254459 0.38290781562961 78.960 > 21 24 Se 0.83742719888800 0.83225504254459 0.38290781562961 78.960 > 21 25 Se 0.16774495745541 0.00517215634340 0.38290781562961 78.960 > 25 26 Se 0.66774495745541 0.00517215634340 0.38290781562961 78.960 > 25 27 Se 0.16774495745541 0.50517215634340 0.38290781562961 78.960 > 25 28 Se 0.66774495745541 0.50517215634340 0.38290781562961 78.960 > 25 29 Se 0.49482784365660 0.16257280111200 0.38290781562961 78.960 > 29 30 Se 0.99482784365660 0.16257280111200 0.38290781562961 78.960 > 29 31 Se 0.49482784365660 0.66257280111200 0.38290781562961 78.960 > 29 32 Se 0.99482784365660 0.66257280111200 0.38290781562961 78.960 > 29 33 Se 0.33225504254459 0.33742719888800 0.88290781562961 78.960 > 33 34 Se 0.83225504254459 0.33742719888800 0.88290781562961 78.960 > 33 35 Se 0.33225504254459 0.83742719888800 0.88290781562961 78.960 > 33 36 Se 0.83225504254459 0.83742719888800 0.88290781562961 78.960 > 33 37 Se 0.00517215634340 0.16774495745541 0.88290781562961 78.960 > 37 38 Se 0.50517215634340 0.16774495745541 0.88290781562961 78.960 > 37 39 Se 0.00517215634340 0.66774495745541 0.88290781562961 78.960 > 37 40 Se 0.50517215634340 0.66774495745541 0.88290781562961 78.960 > 37 41 Se 0.16257280111200 0.49482784365660 0.88290781562961 78.960 > 41 42 Se 0.66257280111200 0.49482784365660 0.88290781562961 78.960 > 41 43 Se 0.16257280111200 0.99482784365660 0.88290781562961 78.960 > 41 44 Se 0.66257280111200 0.99482784365660 0.88290781562961 78.960 > 41 45 Se 0.16257280111200 0.16774495745541 0.61709218437039 78.960 > 45 46 Se 0.66257280111200 0.16774495745541 0.61709218437039 78.960 > 45 47 Se 0.16257280111200 0.66774495745541 0.61709218437039 78.960 > 45 48 Se 0.66257280111200 0.66774495745541 0.61709218437039 78.960 > 45 49 Se 0.33225504254459 0.49482784365660 0.61709218437039 78.960 > 49 50 Se 0.83225504254459 0.49482784365660 0.61709218437039 78.960 > 49 51 Se 0.33225504254459 0.99482784365660 0.61709218437039 78.960 > 49 52 Se 0.83225504254459 0.99482784365660 0.61709218437039 78.960 > 49 53 Se 0.00517215634340 0.33742719888800 0.61709218437039 78.960 > 53 54 Se 0.50517215634340 0.33742719888800 0.61709218437039 78.960 > 53 55 Se 0.00517215634340 0.83742719888800 0.61709218437039 78.960 > 53 56 Se 0.50517215634340 0.83742719888800 0.61709218437039 78.960 > 53 57 Se 0.16774495745541 0.16257280111200 0.11709218437039 78.960 > 57 58 Se 0.66774495745541 0.16257280111200 0.11709218437039 78.960 > 57 59 Se 0.16774495745541 0.66257280111200 0.11709218437039 78.960 > 57 60 Se 0.66774495745541 0.66257280111200 0.11709218437039 78.960 > 57 61 Se 0.49482784365660 0.33225504254459 0.11709218437039 78.960 > 61 62 Se 0.99482784365660 0.33225504254459 0.11709218437039 78.960 > 61 63 Se 0.49482784365660 0.83225504254459 0.11709218437039 78.960 > 61 64 Se 0.99482784365660 0.83225504254459 0.11709218437039 78.960 > 61 65 Ag 0.33333333333333 0.16666666666667 0.75000000000000 107.868 > 65 66 Ag 0.83333333333333 0.16666666666667 0.75000000000000 107.868 > 65 67 Ag 0.33333333333333 0.66666666666667 0.75000000000000 107.868 > 65 68 Ag 0.83333333333333 0.66666666666667 0.75000000000000 107.868 > 65 69 Ag 0.16666666666667 0.33333333333333 0.25000000000000 107.868 > 69 70 Ag 0.66666666666667 0.33333333333333 0.25000000000000 107.868 > 69 71 Ag 0.16666666666667 0.83333333333333 0.25000000000000 107.868 > 69 72 Ag 0.66666666666667 0.83333333333333 0.25000000000000 107.868 > 69 73 In 0.00000000000000 0.00000000000000 0.75000000000000 114.818 > 73 74 In 0.50000000000000 0.00000000000000 0.75000000000000 114.818 > 73 75 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 73 76 In 0.50000000000000 0.50000000000000 0.75000000000000 114.818 > 73 77 In 0.00000000000000 0.00000000000000 0.25000000000000 114.818 > 77 78 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 77 79 In 0.00000000000000 0.50000000000000 0.25000000000000 114.818 > 77 80 In 0.50000000000000 0.50000000000000 0.25000000000000 114.818 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.7446703 -0.0000000 0.0000000 0.0000000 11.7446703 0.0000000 0.0000000 0.0000000 7.4857367 -------------------------- Born effective charges -------------------------- 1 P 2.6340561 0.4992454 0.0000000 -0.4992453 2.6340561 -0.0000000 0.0000000 -0.0000000 0.2829536 2 P 2.6340561 -0.4992454 0.0000000 0.4992453 2.6340561 -0.0000000 0.0000000 -0.0000000 0.2829536 3 P 2.6340561 0.4992454 0.0000000 -0.4992453 2.6340561 -0.0000000 0.0000000 -0.0000000 0.2829536 4 P 2.6340561 -0.4992454 0.0000000 0.4992453 2.6340561 -0.0000000 0.0000000 -0.0000000 0.2829536 5 Se -1.8849768 0.4506341 -0.2411050 0.4881545 -1.9098822 -0.0162895 -0.0750060 0.0701606 -0.6367431 6 Se -1.4971485 0.2642417 0.1346596 0.2267213 -2.2977106 0.2006583 -0.0232578 0.1000374 -0.6367431 7 Se -1.8849768 -0.4506341 -0.2411050 -0.4881545 -1.9098822 0.0162895 -0.0750060 -0.0701606 -0.6367431 8 Se -2.3101633 0.2426730 0.1064454 0.2051526 -1.4846958 -0.2169478 0.0982638 -0.0298769 -0.6367431 9 Se -2.3101633 -0.2426730 0.1064454 -0.2051526 -1.4846958 0.2169478 0.0982638 0.0298769 -0.6367431 10 Se -1.4971485 -0.2642417 0.1346596 -0.2267213 -2.2977106 -0.2006583 -0.0232578 -0.1000374 -0.6367431 11 Se -1.8849768 0.4506341 -0.2411050 0.4881545 -1.9098822 -0.0162895 -0.0750060 0.0701606 -0.6367431 12 Se -1.4971485 0.2642417 0.1346596 0.2267213 -2.2977106 0.2006583 -0.0232578 0.1000374 -0.6367431 13 Se -1.8849768 -0.4506341 -0.2411050 -0.4881545 -1.9098822 0.0162895 -0.0750060 -0.0701606 -0.6367431 14 Se -2.3101633 0.2426730 0.1064454 0.2051526 -1.4846958 -0.2169478 0.0982638 -0.0298769 -0.6367431 15 Se -2.3101633 -0.2426730 0.1064454 -0.2051526 -1.4846958 0.2169478 0.0982638 0.0298769 -0.6367431 16 Se -1.4971485 -0.2642417 0.1346596 -0.2267213 -2.2977106 -0.2006583 -0.0232578 -0.1000374 -0.6367431 17 Ag 1.8093975 0.0000000 0.0000000 0.0000000 1.8093975 -0.0000000 0.0000000 -0.0000000 0.9321606 18 Ag 1.8093975 0.0000000 0.0000000 0.0000000 1.8093975 -0.0000000 0.0000000 -0.0000000 0.9321606 19 In 4.3070675 0.0000000 0.0000000 0.0000000 4.3070675 -0.0000000 0.0000000 -0.0000000 2.3223906 20 In 4.3070675 0.0000000 0.0000000 0.0000000 4.3070675 -0.0000000 0.0000000 -0.0000000 2.3223906 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000012 (yyy) 0.00000012 (yyy) 0.00000012 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000015 (yx) -0.00000015 (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 04:55:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:55:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-31c (163) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.450394194296873 0.000000000000000 0.000000000000000 b -3.225197097148436 5.586205236684748 0.000000000000000 c 0.000000000000000 0.000000000000000 13.289341170000000 Atomic positions (fractional): 1 P 0.66666666666667 0.33333333333333 0.33513723605957 30.974 2 P 0.66666666666667 0.33333333333333 0.16486276394043 30.974 3 P 0.33333333333333 0.66666666666667 0.66486276394043 30.974 4 P 0.33333333333333 0.66666666666667 0.83513723605957 30.974 5 Se 0.67485439777600 0.01034431268681 0.11709218437039 78.960 6 Se 0.67485439777600 0.66451008508919 0.38290781562961 78.960 7 Se 0.33548991491081 0.01034431268681 0.38290781562961 78.960 8 Se 0.98965568731319 0.32514560222400 0.38290781562961 78.960 9 Se 0.66451008508919 0.67485439777600 0.88290781562961 78.960 10 Se 0.01034431268681 0.33548991491081 0.88290781562961 78.960 11 Se 0.32514560222400 0.98965568731319 0.88290781562961 78.960 12 Se 0.32514560222400 0.33548991491081 0.61709218437039 78.960 13 Se 0.66451008508919 0.98965568731319 0.61709218437039 78.960 14 Se 0.01034431268681 0.67485439777600 0.61709218437039 78.960 15 Se 0.33548991491081 0.32514560222400 0.11709218437039 78.960 16 Se 0.98965568731319 0.66451008508919 0.11709218437039 78.960 17 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 18 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 19 In 0.00000000000000 0.00000000000000 0.75000000000000 114.818 20 In 0.00000000000000 0.00000000000000 0.25000000000000 114.818 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.900788388593746 0.000000000000000 0.000000000000000 b -6.450394194296872 11.172410473369496 0.000000000000000 c 0.000000000000000 0.000000000000000 13.289341170000000 Atomic positions (fractional): 1 P 0.33333333333333 0.16666666666667 0.33513723605957 30.974 > 1 2 P 0.83333333333333 0.16666666666667 0.33513723605957 30.974 > 1 3 P 0.33333333333333 0.66666666666667 0.33513723605957 30.974 > 1 4 P 0.83333333333333 0.66666666666667 0.33513723605957 30.974 > 1 5 P 0.33333333333333 0.16666666666667 0.16486276394043 30.974 > 5 6 P 0.83333333333333 0.16666666666667 0.16486276394043 30.974 > 5 7 P 0.33333333333333 0.66666666666667 0.16486276394043 30.974 > 5 8 P 0.83333333333333 0.66666666666667 0.16486276394043 30.974 > 5 9 P 0.16666666666667 0.33333333333333 0.66486276394043 30.974 > 9 10 P 0.66666666666667 0.33333333333333 0.66486276394043 30.974 > 9 11 P 0.16666666666667 0.83333333333333 0.66486276394043 30.974 > 9 12 P 0.66666666666667 0.83333333333333 0.66486276394043 30.974 > 9 13 P 0.16666666666667 0.33333333333333 0.83513723605957 30.974 > 13 14 P 0.66666666666667 0.33333333333333 0.83513723605957 30.974 > 13 15 P 0.16666666666667 0.83333333333333 0.83513723605957 30.974 > 13 16 P 0.66666666666667 0.83333333333333 0.83513723605957 30.974 > 13 17 Se 0.33742719888800 0.00517215634340 0.11709218437039 78.960 > 17 18 Se 0.83742719888800 0.00517215634340 0.11709218437039 78.960 > 17 19 Se 0.33742719888800 0.50517215634340 0.11709218437039 78.960 > 17 20 Se 0.83742719888800 0.50517215634340 0.11709218437039 78.960 > 17 21 Se 0.33742719888800 0.33225504254459 0.38290781562961 78.960 > 21 22 Se 0.83742719888800 0.33225504254459 0.38290781562961 78.960 > 21 23 Se 0.33742719888800 0.83225504254459 0.38290781562961 78.960 > 21 24 Se 0.83742719888800 0.83225504254459 0.38290781562961 78.960 > 21 25 Se 0.16774495745541 0.00517215634340 0.38290781562961 78.960 > 25 26 Se 0.66774495745541 0.00517215634340 0.38290781562961 78.960 > 25 27 Se 0.16774495745541 0.50517215634340 0.38290781562961 78.960 > 25 28 Se 0.66774495745541 0.50517215634340 0.38290781562961 78.960 > 25 29 Se 0.49482784365660 0.16257280111200 0.38290781562961 78.960 > 29 30 Se 0.99482784365660 0.16257280111200 0.38290781562961 78.960 > 29 31 Se 0.49482784365660 0.66257280111200 0.38290781562961 78.960 > 29 32 Se 0.99482784365660 0.66257280111200 0.38290781562961 78.960 > 29 33 Se 0.33225504254459 0.33742719888800 0.88290781562961 78.960 > 33 34 Se 0.83225504254459 0.33742719888800 0.88290781562961 78.960 > 33 35 Se 0.33225504254459 0.83742719888800 0.88290781562961 78.960 > 33 36 Se 0.83225504254459 0.83742719888800 0.88290781562961 78.960 > 33 37 Se 0.00517215634340 0.16774495745541 0.88290781562961 78.960 > 37 38 Se 0.50517215634340 0.16774495745541 0.88290781562961 78.960 > 37 39 Se 0.00517215634340 0.66774495745541 0.88290781562961 78.960 > 37 40 Se 0.50517215634340 0.66774495745541 0.88290781562961 78.960 > 37 41 Se 0.16257280111200 0.49482784365660 0.88290781562961 78.960 > 41 42 Se 0.66257280111200 0.49482784365660 0.88290781562961 78.960 > 41 43 Se 0.16257280111200 0.99482784365660 0.88290781562961 78.960 > 41 44 Se 0.66257280111200 0.99482784365660 0.88290781562961 78.960 > 41 45 Se 0.16257280111200 0.16774495745541 0.61709218437039 78.960 > 45 46 Se 0.66257280111200 0.16774495745541 0.61709218437039 78.960 > 45 47 Se 0.16257280111200 0.66774495745541 0.61709218437039 78.960 > 45 48 Se 0.66257280111200 0.66774495745541 0.61709218437039 78.960 > 45 49 Se 0.33225504254459 0.49482784365660 0.61709218437039 78.960 > 49 50 Se 0.83225504254459 0.49482784365660 0.61709218437039 78.960 > 49 51 Se 0.33225504254459 0.99482784365660 0.61709218437039 78.960 > 49 52 Se 0.83225504254459 0.99482784365660 0.61709218437039 78.960 > 49 53 Se 0.00517215634340 0.33742719888800 0.61709218437039 78.960 > 53 54 Se 0.50517215634340 0.33742719888800 0.61709218437039 78.960 > 53 55 Se 0.00517215634340 0.83742719888800 0.61709218437039 78.960 > 53 56 Se 0.50517215634340 0.83742719888800 0.61709218437039 78.960 > 53 57 Se 0.16774495745541 0.16257280111200 0.11709218437039 78.960 > 57 58 Se 0.66774495745541 0.16257280111200 0.11709218437039 78.960 > 57 59 Se 0.16774495745541 0.66257280111200 0.11709218437039 78.960 > 57 60 Se 0.66774495745541 0.66257280111200 0.11709218437039 78.960 > 57 61 Se 0.49482784365660 0.33225504254459 0.11709218437039 78.960 > 61 62 Se 0.99482784365660 0.33225504254459 0.11709218437039 78.960 > 61 63 Se 0.49482784365660 0.83225504254459 0.11709218437039 78.960 > 61 64 Se 0.99482784365660 0.83225504254459 0.11709218437039 78.960 > 61 65 Ag 0.33333333333333 0.16666666666667 0.75000000000000 107.868 > 65 66 Ag 0.83333333333333 0.16666666666667 0.75000000000000 107.868 > 65 67 Ag 0.33333333333333 0.66666666666667 0.75000000000000 107.868 > 65 68 Ag 0.83333333333333 0.66666666666667 0.75000000000000 107.868 > 65 69 Ag 0.16666666666667 0.33333333333333 0.25000000000000 107.868 > 69 70 Ag 0.66666666666667 0.33333333333333 0.25000000000000 107.868 > 69 71 Ag 0.16666666666667 0.83333333333333 0.25000000000000 107.868 > 69 72 Ag 0.66666666666667 0.83333333333333 0.25000000000000 107.868 > 69 73 In 0.00000000000000 0.00000000000000 0.75000000000000 114.818 > 73 74 In 0.50000000000000 0.00000000000000 0.75000000000000 114.818 > 73 75 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 73 76 In 0.50000000000000 0.50000000000000 0.75000000000000 114.818 > 73 77 In 0.00000000000000 0.00000000000000 0.25000000000000 114.818 > 77 78 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 77 79 In 0.00000000000000 0.50000000000000 0.25000000000000 114.818 > 77 80 In 0.50000000000000 0.50000000000000 0.25000000000000 114.818 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 11.7446703 -0.0000000 0.0000000 0.0000000 11.7446703 0.0000000 0.0000000 0.0000000 7.4857367 -------------------------- Born effective charges -------------------------- 1 P 2.6340561 0.4992454 0.0000000 -0.4992453 2.6340561 -0.0000000 0.0000000 -0.0000000 0.2829536 2 P 2.6340561 -0.4992454 0.0000000 0.4992453 2.6340561 -0.0000000 0.0000000 -0.0000000 0.2829536 3 P 2.6340561 0.4992454 0.0000000 -0.4992453 2.6340561 -0.0000000 0.0000000 -0.0000000 0.2829536 4 P 2.6340561 -0.4992454 0.0000000 0.4992453 2.6340561 -0.0000000 0.0000000 -0.0000000 0.2829536 5 Se -1.8849768 0.4506341 -0.2411050 0.4881545 -1.9098822 -0.0162895 -0.0750060 0.0701606 -0.6367431 6 Se -1.4971485 0.2642417 0.1346596 0.2267213 -2.2977106 0.2006583 -0.0232578 0.1000374 -0.6367431 7 Se -1.8849768 -0.4506341 -0.2411050 -0.4881545 -1.9098822 0.0162895 -0.0750060 -0.0701606 -0.6367431 8 Se -2.3101633 0.2426730 0.1064454 0.2051526 -1.4846958 -0.2169478 0.0982638 -0.0298769 -0.6367431 9 Se -2.3101633 -0.2426730 0.1064454 -0.2051526 -1.4846958 0.2169478 0.0982638 0.0298769 -0.6367431 10 Se -1.4971485 -0.2642417 0.1346596 -0.2267213 -2.2977106 -0.2006583 -0.0232578 -0.1000374 -0.6367431 11 Se -1.8849768 0.4506341 -0.2411050 0.4881545 -1.9098822 -0.0162895 -0.0750060 0.0701606 -0.6367431 12 Se -1.4971485 0.2642417 0.1346596 0.2267213 -2.2977106 0.2006583 -0.0232578 0.1000374 -0.6367431 13 Se -1.8849768 -0.4506341 -0.2411050 -0.4881545 -1.9098822 0.0162895 -0.0750060 -0.0701606 -0.6367431 14 Se -2.3101633 0.2426730 0.1064454 0.2051526 -1.4846958 -0.2169478 0.0982638 -0.0298769 -0.6367431 15 Se -2.3101633 -0.2426730 0.1064454 -0.2051526 -1.4846958 0.2169478 0.0982638 0.0298769 -0.6367431 16 Se -1.4971485 -0.2642417 0.1346596 -0.2267213 -2.2977106 -0.2006583 -0.0232578 -0.1000374 -0.6367431 17 Ag 1.8093975 0.0000000 0.0000000 0.0000000 1.8093975 -0.0000000 0.0000000 -0.0000000 0.9321606 18 Ag 1.8093975 0.0000000 0.0000000 0.0000000 1.8093975 -0.0000000 0.0000000 -0.0000000 0.9321606 19 In 4.3070675 0.0000000 0.0000000 0.0000000 4.3070675 -0.0000000 0.0000000 -0.0000000 2.3223906 20 In 4.3070675 0.0000000 0.0000000 0.0000000 4.3070675 -0.0000000 0.0000000 -0.0000000 2.3223906 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000012 (yyy) 0.00000012 (yyy) 0.00000012 (yyy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 4 ] 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: 0.53, Number of G-points: 309, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/43) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 1.25e-05 1.25e-05 Number of triplets: 43 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.272 ( 0.000 0.000 0.000) 0.000 0.428 ( 0.000 0.000 0.000) 0.000 0.667 ( 0.000 0.000 0.000) 0.000 0.667 ( 0.000 0.000 0.000) 0.000 0.936 ( 0.000 0.000 0.000) 0.000 1.252 ( 0.000 0.000 0.000) 0.000 1.252 ( 0.000 0.000 0.000) 0.000 1.369 ( 0.000 0.000 0.000) 0.000 1.369 ( 0.000 0.000 0.000) 0.000 1.803 ( 0.000 0.000 0.000) 0.000 1.803 ( 0.000 0.000 0.000) 0.000 1.851 ( 0.000 0.000 0.000) 0.000 1.851 ( 0.000 0.000 0.000) 0.000 2.426 ( 0.000 0.000 0.000) 0.000 2.639 ( 0.000 0.000 0.000) 0.000 2.825 ( 0.000 0.000 0.000) 0.000 2.825 ( 0.000 0.000 0.000) 0.000 2.876 ( 0.000 0.000 0.000) 0.000 2.876 ( 0.000 0.000 0.000) 0.000 3.031 ( 0.000 0.000 0.000) 0.000 3.058 ( 0.000 0.000 0.000) 0.000 3.130 ( 0.000 0.000 0.000) 0.000 3.130 ( 0.000 0.000 0.000) 0.000 3.279 ( 0.000 0.000 0.000) 0.000 3.279 ( 0.000 0.000 0.000) 0.000 3.553 ( 0.000 0.000 0.000) 0.000 3.608 ( 0.000 0.000 0.000) 0.000 3.608 ( 0.000 0.000 0.000) 0.000 3.609 ( 0.000 0.000 0.000) 0.000 3.609 ( 0.000 0.000 0.000) 0.000 3.654 ( 0.000 0.000 0.000) 0.000 4.283 ( 0.000 0.000 0.000) 0.000 4.307 ( 0.000 0.000 0.000) 0.000 4.381 ( 0.000 0.000 0.000) 0.000 4.381 ( 0.000 0.000 0.000) 0.000 4.432 ( 0.000 0.000 0.000) 0.000 4.432 ( 0.000 0.000 0.000) 0.000 4.768 ( 0.000 0.000 0.000) 0.000 4.768 ( 0.000 0.000 0.000) 0.000 4.844 ( 0.000 0.000 0.000) 0.000 4.844 ( 0.000 0.000 0.000) 0.000 5.767 ( 0.000 0.000 0.000) 0.000 5.864 ( 0.000 0.000 0.000) 0.000 6.216 ( 0.000 0.000 0.000) 0.000 6.232 ( 0.000 0.000 0.000) 0.000 8.895 ( 0.000 0.000 0.000) 0.000 8.927 ( 0.000 0.000 0.000) 0.000 12.455 ( 0.000 0.000 0.000) 0.000 12.455 ( 0.000 0.000 0.000) 0.000 12.458 ( 0.000 0.000 0.000) 0.000 12.458 ( 0.000 0.000 0.000) 0.000 12.800 ( 0.000 0.000 0.000) 0.000 12.800 ( 0.000 0.000 0.000) 0.000 12.846 ( 0.000 0.000 0.000) 0.000 12.846 ( 0.000 0.000 0.000) 0.000 13.256 ( 0.000 0.000 0.000) 0.000 13.306 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/43) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 1.25e-05 1.25e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.122 ( 5.215 3.011 0.000) 6.022 0.335 ( 7.732 4.464 0.000) 8.928 0.426 ( 2.390 1.380 0.000) 2.760 0.449 ( 15.389 8.885 0.000) 17.769 0.743 ( 30.141 17.402 0.000) 34.804 0.777 ( 8.524 4.921 0.000) 9.843 0.890 ( -2.433 -1.405 0.000) 2.809 0.950 ( 19.149 11.056 0.000) 22.112 1.291 ( 2.915 1.683 0.000) 3.366 1.320 ( 3.848 2.222 0.000) 4.444 1.392 ( 2.492 1.439 0.000) 2.878 1.399 ( 2.726 1.574 0.000) 3.148 1.847 ( 1.767 1.020 0.000) 2.040 1.889 ( 2.935 1.694 0.000) 3.389 1.909 ( 5.325 3.075 0.000) 6.149 1.934 ( 1.148 0.663 0.000) 1.325 2.431 ( 0.903 0.522 0.000) 1.043 2.590 ( -3.553 -2.051 0.000) 4.102 2.842 ( -2.441 -1.409 0.000) 2.819 2.842 ( 0.327 0.189 0.000) 0.378 2.880 ( 0.276 0.159 0.000) 0.319 2.982 ( -4.301 -2.483 0.000) 4.966 3.051 ( -0.034 -0.019 0.000) 0.039 3.107 ( 2.463 1.422 0.000) 2.845 3.139 ( 0.797 0.460 0.000) 0.920 3.211 ( 1.136 0.656 0.000) 1.312 3.288 ( -0.258 -0.149 0.000) 0.297 3.339 ( 3.937 2.273 0.000) 4.547 3.452 ( -5.246 -3.029 0.000) 6.058 3.478 ( -4.901 -2.830 0.000) 5.659 3.594 ( -1.074 -0.620 0.000) 1.240 3.622 ( 1.119 0.646 0.000) 1.293 3.702 ( 4.613 2.663 0.000) 5.326 3.747 ( 3.712 2.143 0.000) 4.286 4.271 ( -1.027 -0.593 0.000) 1.186 4.297 ( -0.783 -0.452 0.000) 0.904 4.402 ( 1.630 0.941 0.000) 1.882 4.411 ( -0.534 -0.308 0.000) 0.617 4.432 ( 0.014 0.008 0.000) 0.016 4.455 ( 1.631 0.942 0.000) 1.883 4.764 ( -0.150 -0.087 0.000) 0.174 4.838 ( -0.247 -0.143 0.000) 0.286 4.849 ( 0.289 0.167 0.000) 0.333 5.006 ( -1.055 -0.609 0.000) 1.218 5.725 ( -3.611 -2.085 0.000) 4.170 5.807 ( -4.823 -2.785 0.000) 5.569 6.209 ( -0.595 -0.344 0.000) 0.687 6.215 ( -1.417 -0.818 0.000) 1.636 8.861 ( -2.725 -1.574 0.000) 3.147 8.902 ( -2.149 -1.241 0.000) 2.481 12.510 ( 4.517 2.608 0.000) 5.216 12.512 ( 4.542 2.622 0.000) 5.244 12.535 ( 6.067 3.503 0.000) 7.005 12.786 ( 2.250 1.299 0.000) 2.599 12.809 ( 0.843 0.487 0.000) 0.974 12.839 ( 3.254 1.879 0.000) 3.757 12.876 ( 2.252 1.300 0.000) 2.600 12.960 ( 2.673 1.543 0.000) 3.087 13.263 ( 0.600 0.346 0.000) 0.693 13.309 ( 0.298 0.172 0.000) 0.344 ======================= Grid point 2 (3/43) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 1.25e-05 1.25e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.301 ( 9.938 5.738 0.000) 11.475 0.454 ( 2.425 1.400 0.000) 2.800 0.557 ( 10.872 6.277 0.000) 12.554 0.811 ( 12.556 7.249 0.000) 14.498 0.870 ( 1.710 0.987 0.000) 1.974 0.987 ( 8.299 4.791 0.000) 9.582 1.222 ( 8.160 4.711 0.000) 9.422 1.270 ( 2.934 1.694 0.000) 3.387 1.406 ( 4.369 2.523 0.000) 5.045 1.483 ( 4.175 2.411 0.000) 4.821 1.504 ( 19.434 11.220 0.000) 22.441 1.547 ( 11.707 6.759 0.000) 13.518 1.838 ( -2.318 -1.338 0.000) 2.677 1.968 ( 3.825 2.208 0.000) 4.416 2.007 ( 6.308 3.642 0.000) 7.283 2.022 ( 2.056 1.187 0.000) 2.374 2.470 ( 1.925 1.111 0.000) 2.223 2.538 ( 0.645 0.372 0.000) 0.745 2.777 ( -2.933 -1.693 0.000) 3.386 2.784 ( -4.993 -2.883 0.000) 5.766 2.875 ( -4.730 -2.731 0.000) 5.462 2.883 ( -1.595 -0.921 0.000) 1.842 3.038 ( -0.902 -0.521 0.000) 1.041 3.115 ( -0.938 -0.542 0.000) 1.083 3.149 ( -0.925 -0.534 0.000) 1.068 3.202 ( -4.134 -2.387 0.000) 4.774 3.271 ( 2.588 1.494 0.000) 2.989 3.412 ( 1.583 0.914 0.000) 1.827 3.416 ( 1.610 0.930 0.000) 1.859 3.446 ( 1.153 0.666 0.000) 1.331 3.593 ( 1.823 1.053 0.000) 2.105 3.668 ( 2.815 1.625 0.000) 3.251 3.805 ( 4.606 2.659 0.000) 5.319 3.825 ( 3.634 2.098 0.000) 4.196 4.239 ( -1.547 -0.893 0.000) 1.786 4.274 ( -1.132 -0.654 0.000) 1.308 4.403 ( -0.031 -0.018 0.000) 0.036 4.437 ( 0.927 0.535 0.000) 1.071 4.437 ( 0.583 0.337 0.000) 0.674 4.482 ( 0.307 0.177 0.000) 0.354 4.772 ( 1.110 0.641 0.000) 1.281 4.848 ( -0.539 -0.311 0.000) 0.622 4.850 ( 1.493 0.862 0.000) 1.724 4.968 ( -2.287 -1.321 0.000) 2.641 5.608 ( -6.403 -3.697 0.000) 7.393 5.654 ( -8.184 -4.725 0.000) 9.450 6.175 ( -1.845 -1.065 0.000) 2.130 6.188 ( -1.191 -0.688 0.000) 1.375 8.784 ( -3.633 -2.097 0.000) 4.195 8.837 ( -3.279 -1.893 0.000) 3.787 12.642 ( 6.535 3.773 0.000) 7.546 12.651 ( 6.985 4.033 0.000) 8.066 12.699 ( 7.429 4.289 0.000) 8.578 12.836 ( 1.360 0.785 0.000) 1.571 12.854 ( 3.405 1.966 0.000) 3.932 12.934 ( 2.504 1.446 0.000) 2.891 12.938 ( 4.994 2.884 0.000) 5.767 13.038 ( 3.758 2.170 0.000) 4.339 13.282 ( 1.064 0.614 0.000) 1.228 13.320 ( 0.650 0.375 0.000) 0.750 ======================= Grid point 3 (4/43) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 1.25e-05 1.25e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( 7.491 4.325 0.000) 8.650 0.567 ( 8.475 4.893 0.000) 9.786 0.806 ( 9.978 5.761 0.000) 11.521 0.908 ( 2.420 1.397 0.000) 2.794 1.048 ( 6.647 3.837 0.000) 7.675 1.128 ( 4.021 2.322 0.000) 4.643 1.261 ( -1.657 -0.957 0.000) 1.913 1.277 ( -1.296 -0.748 0.000) 1.497 1.534 ( 6.173 3.564 0.000) 7.128 1.573 ( 3.155 1.821 0.000) 3.643 1.729 ( 5.197 3.001 0.000) 6.001 1.769 ( -2.936 -1.695 0.000) 3.390 1.870 ( 6.075 3.508 0.000) 7.015 1.967 ( -5.484 -3.166 0.000) 6.332 2.137 ( 12.806 7.394 0.000) 14.788 2.232 ( 11.559 6.674 0.000) 13.347 2.532 ( 2.325 1.342 0.000) 2.685 2.586 ( 1.987 1.147 0.000) 2.295 2.649 ( -5.559 -3.209 0.000) 6.419 2.720 ( -1.925 -1.111 0.000) 2.223 2.771 ( -4.182 -2.414 0.000) 4.829 2.774 ( -5.902 -3.407 0.000) 6.815 3.016 ( -0.943 -0.544 0.000) 1.089 3.091 ( -0.956 -0.552 0.000) 1.104 3.129 ( 0.937 0.541 0.000) 1.082 3.193 ( 1.352 0.780 0.000) 1.561 3.304 ( 0.560 0.323 0.000) 0.647 3.415 ( -0.679 -0.392 0.000) 0.784 3.442 ( -0.067 -0.039 0.000) 0.078 3.472 ( 0.230 0.133 0.000) 0.265 3.670 ( 4.002 2.310 0.000) 4.621 3.740 ( 2.965 1.712 0.000) 3.424 3.926 ( 4.853 2.802 0.000) 5.603 3.928 ( 6.111 3.528 0.000) 7.057 4.208 ( -1.064 -0.614 0.000) 1.228 4.245 ( -1.373 -0.793 0.000) 1.586 4.412 ( 0.851 0.491 0.000) 0.983 4.434 ( -1.038 -0.600 0.000) 1.199 4.460 ( 1.255 0.724 0.000) 1.449 4.466 ( -1.448 -0.836 0.000) 1.672 4.823 ( 3.279 1.893 0.000) 3.787 4.824 ( -1.405 -0.811 0.000) 1.623 4.904 ( 2.969 1.714 0.000) 3.429 4.905 ( -2.996 -1.730 0.000) 3.460 5.440 ( -8.091 -4.672 0.000) 9.343 5.458 ( -7.909 -4.566 0.000) 9.133 6.137 ( -1.369 -0.790 0.000) 1.581 6.157 ( -1.426 -0.823 0.000) 1.647 8.707 ( -2.844 -1.642 0.000) 3.284 8.763 ( -2.878 -1.662 0.000) 3.323 12.785 ( 5.347 3.087 0.000) 6.174 12.805 ( 5.651 3.263 0.000) 6.526 12.848 ( 5.164 2.981 0.000) 5.963 12.869 ( 1.620 0.935 0.000) 1.870 12.931 ( 3.088 1.783 0.000) 3.566 12.984 ( 1.824 1.053 0.000) 2.107 13.050 ( 4.442 2.564 0.000) 5.129 13.116 ( 2.652 1.531 0.000) 3.062 13.308 ( 1.065 0.615 0.000) 1.230 13.340 ( 1.040 0.601 0.000) 1.201 ======================= Grid point 4 (5/43) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 1.25e-05 1.25e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( 4.929 2.846 0.000) 5.692 0.744 ( 4.622 2.668 0.000) 5.337 0.920 ( -0.142 -0.082 0.000) 0.164 0.988 ( 3.753 2.167 0.000) 4.334 1.151 ( 2.558 1.477 0.000) 2.954 1.185 ( 1.180 0.681 0.000) 1.362 1.222 ( -1.138 -0.657 0.000) 1.314 1.230 ( -1.759 -1.015 0.000) 2.031 1.616 ( 1.557 0.899 0.000) 1.798 1.646 ( 2.512 1.450 0.000) 2.900 1.712 ( -2.886 -1.666 0.000) 3.332 1.808 ( 1.920 1.109 0.000) 2.218 1.861 ( -2.006 -1.158 0.000) 2.316 1.909 ( -0.175 -0.101 0.000) 0.202 2.404 ( 7.547 4.357 0.000) 8.715 2.451 ( 6.240 3.603 0.000) 7.205 2.467 ( -4.082 -2.357 0.000) 4.714 2.581 ( -1.267 -0.731 0.000) 1.463 2.649 ( 2.242 1.295 0.000) 2.589 2.671 ( -2.880 -1.663 0.000) 3.326 2.699 ( -1.425 -0.823 0.000) 1.646 2.703 ( -0.847 -0.489 0.000) 0.978 2.999 ( -0.420 -0.243 0.000) 0.485 3.074 ( -0.498 -0.287 0.000) 0.575 3.169 ( 1.688 0.975 0.000) 1.949 3.226 ( 0.885 0.511 0.000) 1.022 3.310 ( 0.121 0.070 0.000) 0.140 3.399 ( -0.507 -0.293 0.000) 0.585 3.428 ( -0.275 -0.159 0.000) 0.318 3.450 ( -1.637 -0.945 0.000) 1.890 3.752 ( 2.745 1.585 0.000) 3.170 3.782 ( 0.363 0.209 0.000) 0.419 4.018 ( 2.477 1.430 0.000) 2.860 4.054 ( 3.706 2.139 0.000) 4.279 4.196 ( 0.114 0.066 0.000) 0.132 4.215 ( -1.124 -0.649 0.000) 1.297 4.404 ( -1.126 -0.650 0.000) 1.301 4.432 ( -1.128 -0.651 0.000) 1.302 4.436 ( 0.886 0.512 0.000) 1.023 4.483 ( 0.516 0.298 0.000) 0.595 4.797 ( -0.592 -0.342 0.000) 0.683 4.844 ( -1.817 -1.049 0.000) 2.098 4.907 ( 3.371 1.946 0.000) 3.893 4.961 ( 1.147 0.662 0.000) 1.325 5.285 ( -3.702 -2.137 0.000) 4.274 5.308 ( -4.796 -2.769 0.000) 5.538 6.116 ( -0.379 -0.219 0.000) 0.438 6.129 ( -0.787 -0.454 0.000) 0.909 8.661 ( -1.057 -0.610 0.000) 1.220 8.715 ( -1.137 -0.657 0.000) 1.313 12.868 ( 1.326 0.765 0.000) 1.531 12.872 ( 1.290 0.745 0.000) 1.490 12.925 ( 2.181 1.259 0.000) 2.518 12.926 ( 1.639 0.946 0.000) 1.892 12.985 ( 1.380 0.797 0.000) 1.593 13.015 ( 0.740 0.427 0.000) 0.855 13.128 ( 2.141 1.236 0.000) 2.472 13.152 ( 0.415 0.239 0.000) 0.479 13.326 ( 0.454 0.262 0.000) 0.525 13.361 ( 0.618 0.357 0.000) 0.713 ======================= Grid point 10 (6/43) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 1.25e-05 1.25e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.250 ( 5.378 9.314 2.279) 10.994 0.452 ( 1.158 2.005 -0.049) 2.316 0.517 ( 6.356 11.008 1.328) 12.780 0.705 ( 8.521 14.758 0.098) 17.041 0.866 ( -0.046 -0.080 -0.914) 0.918 0.899 ( 4.359 7.550 -1.187) 8.799 1.179 ( 8.834 15.300 0.062) 17.668 1.229 ( 5.729 9.924 -0.539) 11.472 1.376 ( 5.341 9.250 0.639) 10.700 1.399 ( 3.676 6.367 -0.297) 7.358 1.470 ( 4.476 7.752 -0.132) 8.952 1.474 ( 4.981 8.628 0.675) 9.986 1.878 ( -0.861 -1.491 -1.703) 2.422 1.910 ( 1.955 3.386 -1.995) 4.389 1.958 ( 1.367 2.367 2.407) 3.642 2.015 ( 3.132 5.426 0.322) 6.273 2.472 ( 1.900 3.290 1.126) 3.963 2.531 ( -1.531 -2.652 -0.218) 3.070 2.760 ( -2.590 -4.486 -0.412) 5.197 2.863 ( -1.385 -2.400 0.303) 2.787 2.888 ( 0.868 1.503 -0.450) 1.793 2.947 ( -0.854 -1.479 0.110) 1.711 3.033 ( -0.836 -1.447 -0.323) 1.702 3.070 ( -1.474 -2.553 -0.003) 2.949 3.195 ( 0.633 1.096 -0.529) 1.372 3.218 ( 0.864 1.496 0.500) 1.798 3.268 ( -3.570 -6.183 1.280) 7.254 3.315 ( 0.441 0.764 -0.603) 1.069 3.398 ( -1.508 -2.612 0.166) 3.021 3.463 ( 0.176 0.306 -0.237) 0.425 3.607 ( 1.761 3.050 0.072) 3.522 3.654 ( 2.314 4.008 -0.328) 4.639 3.784 ( 2.788 4.828 0.607) 5.608 3.811 ( 2.042 3.536 -0.878) 4.176 4.252 ( -0.640 -1.109 0.205) 1.297 4.283 ( -0.469 -0.812 -0.415) 1.025 4.381 ( -0.601 -1.041 -0.361) 1.255 4.407 ( -0.510 -0.884 0.211) 1.042 4.473 ( 0.654 1.133 0.349) 1.354 4.480 ( 1.694 2.935 -0.422) 3.415 4.768 ( 0.332 0.575 0.984) 1.187 4.837 ( 0.122 0.212 -0.478) 0.536 4.850 ( -0.151 -0.262 1.024) 1.068 4.984 ( -0.893 -1.547 -0.955) 2.025 5.645 ( -3.342 -5.788 -0.013) 6.683 5.702 ( -4.350 -7.535 -0.026) 8.701 6.186 ( -1.070 -1.854 -0.126) 2.144 6.195 ( -0.607 -1.051 0.128) 1.220 8.807 ( -2.048 -3.547 -0.020) 4.096 8.856 ( -1.798 -3.114 0.053) 3.596 12.605 ( 3.703 6.413 0.401) 7.416 12.606 ( 3.766 6.523 -0.469) 7.547 12.654 ( 4.399 7.619 -0.084) 8.798 12.823 ( 1.257 2.177 1.408) 2.881 12.848 ( 1.671 2.894 -2.174) 3.987 12.884 ( 1.811 3.137 0.263) 3.631 12.935 ( 2.312 4.005 0.915) 4.714 13.012 ( 1.954 3.384 -0.140) 3.910 13.276 ( 0.559 0.969 -0.022) 1.119 13.316 ( 0.292 0.506 -0.031) 0.585 ======================= Grid point 11 (7/43) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 1.25e-05 1.25e-05 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.466 ( 7.387 9.993 2.393) 12.655 0.517 ( 3.290 4.690 -0.976) 5.812 0.747 ( 6.985 11.195 1.546) 13.286 0.892 ( 1.922 2.697 -1.725) 3.734 0.967 ( 7.426 6.581 0.570) 9.939 1.042 ( 6.085 1.737 -0.947) 6.398 1.271 ( 0.004 -0.055 0.282) 0.287 1.297 ( -0.545 0.861 -0.541) 1.154 1.495 ( 3.175 5.017 -0.481) 5.957 1.537 ( 4.182 4.124 0.695) 5.915 1.689 ( 5.523 7.294 0.232) 9.152 1.800 ( 3.034 3.889 -1.145) 5.064 1.815 ( 2.775 6.837 -1.430) 7.516 1.994 ( 2.503 -1.197 0.111) 2.776 2.040 ( 3.329 6.002 0.960) 6.930 2.110 ( 8.003 4.972 1.293) 9.510 2.520 ( 1.211 3.112 0.109) 3.341 2.548 ( 2.556 0.515 -0.083) 2.609 2.676 ( -2.460 -3.760 -1.481) 4.731 2.787 ( -2.965 -3.665 1.382) 4.913 2.840 ( -7.809 3.361 0.574) 8.521 2.904 ( -5.932 1.090 -0.245) 6.037 3.019 ( 0.128 -0.933 -0.459) 1.047 3.043 ( 3.152 -4.137 0.411) 5.217 3.152 ( -2.803 -1.471 0.442) 3.196 3.177 ( -0.707 -1.034 -0.489) 1.345 3.271 ( 3.319 -1.630 0.398) 3.719 3.341 ( 3.273 -3.725 -0.174) 4.962 3.371 ( 1.981 -4.412 -0.168) 4.839 3.439 ( -0.815 -2.027 -0.180) 2.192 3.700 ( 1.680 6.970 -0.343) 7.178 3.757 ( 2.348 6.424 0.183) 6.842 3.887 ( 3.111 4.385 -0.255) 5.382 3.890 ( 3.333 4.547 0.104) 5.639 4.234 ( -1.003 0.935 0.387) 1.425 4.268 ( -0.843 0.292 -0.856) 1.237 4.374 ( 1.049 -1.231 0.314) 1.648 4.397 ( 1.664 -2.140 -0.029) 2.711 4.482 ( -1.198 1.595 -0.319) 2.020 4.521 ( -0.778 2.536 0.065) 2.653 4.789 ( 1.150 0.379 0.158) 1.221 4.841 ( -0.194 0.367 1.012) 1.093 4.850 ( 1.500 -1.199 0.102) 1.923 4.952 ( -1.461 0.149 -0.759) 1.653 5.504 ( -5.652 -6.459 0.024) 8.583 5.523 ( -6.677 -8.026 -0.093) 10.441 6.148 ( -1.232 -1.530 -0.264) 1.982 6.168 ( -1.081 -1.295 0.257) 1.707 8.734 ( -2.481 -2.704 0.010) 3.669 8.787 ( -2.446 -2.863 -0.015) 3.766 12.742 ( 4.517 5.920 0.092) 7.447 12.751 ( 5.328 5.661 0.111) 7.775 12.806 ( 4.721 5.913 -0.034) 7.567 12.864 ( 1.006 2.034 0.013) 2.270 12.913 ( 1.857 3.546 -0.451) 4.029 12.955 ( 3.087 1.525 -0.534) 3.484 13.021 ( 2.630 4.199 1.268) 5.115 13.083 ( 2.751 2.027 -0.250) 3.426 13.299 ( 0.868 1.034 -0.079) 1.353 13.329 ( 0.670 0.521 -0.088) 0.853 ======================= Grid point 12 (8/43) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 1.25e-05 1.25e-05 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( 4.573 6.716 -1.047) 8.193 0.694 ( 6.442 7.086 1.095) 9.639 0.929 ( 1.043 3.425 -0.850) 3.680 0.960 ( 3.736 5.410 0.490) 6.593 1.094 ( 3.773 0.384 0.151) 3.795 1.126 ( 3.130 -1.534 0.101) 3.487 1.259 ( -0.990 0.944 -0.233) 1.387 1.275 ( -1.721 0.894 0.027) 1.940 1.599 ( 3.007 1.879 0.113) 3.547 1.625 ( 1.194 4.211 0.113) 4.379 1.722 ( -1.734 -3.036 -1.140) 3.677 1.789 ( 2.453 1.204 0.001) 2.732 1.916 ( -4.214 -0.946 0.451) 4.342 1.924 ( -1.007 3.048 -0.292) 3.223 2.279 ( 10.130 4.598 -0.130) 11.126 2.345 ( 9.683 4.261 0.718) 10.603 2.514 ( -2.662 -2.050 1.247) 3.583 2.599 ( 0.494 0.772 -1.338) 1.622 2.617 ( 0.164 0.755 -0.979) 1.247 2.726 ( -1.820 -0.051 1.407) 2.301 2.755 ( -5.176 3.192 0.274) 6.087 2.791 ( -7.476 2.134 -0.273) 7.779 3.005 ( -0.654 -0.559 -0.337) 0.924 3.059 ( 1.511 -2.256 0.427) 2.749 3.139 ( 1.788 -0.553 0.396) 1.913 3.189 ( 2.963 -1.558 -0.370) 3.369 3.289 ( 2.454 -4.156 0.236) 4.832 3.344 ( 2.429 -5.135 0.001) 5.681 3.356 ( 2.006 -6.194 -0.106) 6.512 3.411 ( -0.247 -1.746 -0.298) 1.789 3.787 ( 0.541 6.692 -0.259) 6.719 3.837 ( -0.645 6.094 0.234) 6.132 3.965 ( 2.889 0.773 -0.148) 2.994 3.996 ( 3.447 2.359 0.075) 4.178 4.246 ( -0.866 4.673 0.064) 4.753 4.270 ( -1.142 3.920 -0.450) 4.108 4.387 ( 1.682 -1.028 0.523) 2.040 4.418 ( 1.714 -1.071 -0.269) 2.039 4.464 ( -2.308 1.172 -0.985) 2.770 4.507 ( -2.346 1.173 1.007) 2.809 4.784 ( 0.049 -2.244 -0.374) 2.275 4.838 ( -0.080 -3.316 0.490) 3.353 4.886 ( 2.410 3.614 0.091) 4.345 4.964 ( 0.769 2.886 -0.129) 2.989 5.328 ( -5.820 -6.241 -0.083) 8.534 5.351 ( -5.122 -5.994 0.015) 7.885 6.119 ( -0.600 -0.923 -0.276) 1.135 6.137 ( -0.964 -1.149 0.268) 1.524 8.677 ( -1.646 -1.245 0.040) 2.064 8.726 ( -1.609 -1.901 -0.061) 2.491 12.856 ( 2.537 3.878 0.152) 4.637 12.874 ( 2.248 3.718 0.376) 4.361 12.897 ( 1.339 1.861 0.559) 2.359 12.920 ( 2.464 3.702 -0.750) 4.510 12.973 ( 1.560 2.248 -0.146) 2.740 13.008 ( 1.322 1.237 -0.843) 1.997 13.099 ( 2.541 2.010 0.760) 3.328 13.135 ( 1.725 0.347 0.211) 1.772 13.321 ( 0.586 0.635 -0.089) 0.869 13.348 ( 0.982 0.166 -0.194) 1.015 ======================= Grid point 13 (9/43) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 1.25e-05 1.25e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( -1.845 3.196 0.029) 3.690 0.788 ( -0.999 1.731 -1.242) 2.353 0.931 ( -0.704 1.220 -1.673) 2.187 1.029 ( -1.008 1.746 2.209) 2.991 1.129 ( 1.998 -3.461 -0.042) 3.997 1.130 ( 1.306 -2.262 0.001) 2.612 1.265 ( -1.956 3.387 -0.113) 3.913 1.269 ( -1.277 2.212 0.056) 2.555 1.641 ( 1.016 -1.760 1.392) 2.464 1.644 ( 0.967 -1.674 -0.199) 1.943 1.680 ( -1.890 3.274 -0.831) 3.870 1.823 ( 0.710 -1.230 -0.063) 1.422 1.893 ( -2.881 4.991 -0.735) 5.809 1.913 ( -0.321 0.556 -0.124) 0.654 2.371 ( 2.706 -4.687 0.426) 5.429 2.422 ( 1.709 -2.960 0.948) 3.547 2.542 ( -1.772 3.069 -0.842) 3.642 2.597 ( -1.263 2.187 0.709) 2.623 2.629 ( -0.055 0.095 -0.833) 0.840 2.698 ( -0.785 1.359 -0.235) 1.587 2.719 ( -1.992 3.451 -1.059) 4.123 2.743 ( -1.912 3.311 1.492) 4.104 2.996 ( 0.098 -0.169 0.026) 0.197 3.058 ( 0.840 -1.455 0.358) 1.718 3.162 ( 1.068 -1.850 0.494) 2.192 3.212 ( 0.966 -1.673 0.348) 1.963 3.289 ( 4.448 -7.704 -0.920) 8.944 3.329 ( 4.574 -7.923 -0.458) 9.160 3.340 ( 0.595 -1.030 0.505) 1.292 3.399 ( 0.242 -0.420 -0.115) 0.499 3.840 ( -3.029 5.247 -0.238) 6.063 3.850 ( -2.568 4.447 0.320) 5.145 3.996 ( 0.692 -1.199 -0.019) 1.384 4.035 ( 1.321 -2.288 -0.207) 2.650 4.275 ( -3.110 5.386 -0.086) 6.220 4.288 ( -3.334 5.774 -0.166) 6.670 4.397 ( 0.107 -0.186 1.714) 1.728 4.422 ( 0.168 -0.291 -1.369) 1.410 4.445 ( -0.222 0.384 -1.227) 1.305 4.490 ( -0.208 0.361 1.255) 1.322 4.772 ( 0.970 -1.681 -0.674) 2.054 4.814 ( 0.948 -1.642 0.741) 2.036 4.947 ( -0.889 1.540 -0.488) 1.844 4.987 ( -1.123 1.945 0.341) 2.272 5.248 ( 1.372 -2.377 -0.267) 2.758 5.250 ( 1.134 -1.965 0.231) 2.281 6.110 ( 0.216 -0.375 -0.241) 0.495 6.120 ( 0.240 -0.415 0.236) 0.534 8.656 ( -0.056 0.097 0.045) 0.120 8.702 ( 0.357 -0.619 -0.070) 0.718 12.896 ( -1.203 2.083 -0.208) 2.414 12.900 ( -1.047 1.814 0.127) 2.098 12.932 ( -0.173 0.300 2.123) 2.151 12.962 ( -0.951 1.648 -1.540) 2.448 13.000 ( -0.374 0.648 -0.192) 0.773 13.025 ( -0.238 0.413 -0.901) 1.019 13.136 ( 0.380 -0.658 -0.313) 0.822 13.148 ( 0.181 -0.313 1.257) 1.308 13.330 ( -0.043 0.074 -0.053) 0.101 13.359 ( 0.314 -0.544 -0.267) 0.683 ======================= Grid point 21 (10/43) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 1.25e-05 1.25e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( 4.111 7.120 -2.542) 8.606 0.672 ( 5.633 9.756 2.843) 11.619 0.948 ( 1.325 2.294 -3.031) 4.026 0.952 ( 4.825 8.356 2.355) 9.932 1.069 ( 1.713 2.966 0.618) 3.481 1.070 ( 0.580 1.005 -0.283) 1.194 1.270 ( 0.495 0.858 -0.122) 0.998 1.293 ( -0.425 -0.737 0.105) 0.857 1.594 ( 2.753 4.769 -0.126) 5.508 1.632 ( 2.023 3.505 0.887) 4.143 1.724 ( -1.850 -3.204 -2.549) 4.493 1.767 ( 0.489 0.847 -0.942) 1.358 1.935 ( -1.646 -2.852 0.893) 3.412 1.989 ( 2.731 4.731 0.698) 5.507 2.199 ( 3.224 5.584 0.713) 6.487 2.261 ( 5.860 10.151 0.024) 11.721 2.525 ( -1.074 -1.860 1.859) 2.840 2.590 ( 1.806 3.129 -1.934) 4.098 2.631 ( -0.328 -0.567 -1.728) 1.848 2.742 ( -0.294 -0.509 1.788) 1.882 2.896 ( -0.170 -0.294 0.199) 0.393 2.904 ( -0.947 -1.640 0.344) 1.924 2.965 ( -1.224 -2.121 1.276) 2.761 3.007 ( -0.587 -1.016 -1.054) 1.577 3.096 ( -1.336 -2.314 -0.614) 2.742 3.137 ( -1.516 -2.627 0.504) 3.075 3.232 ( -0.868 -1.503 0.922) 1.965 3.262 ( -2.207 -3.823 -1.084) 4.545 3.338 ( 0.313 0.543 -0.072) 0.631 3.406 ( -0.628 -1.088 -0.044) 1.257 3.815 ( 2.606 4.514 -0.171) 5.215 3.875 ( 2.820 4.884 0.157) 5.642 3.947 ( 1.201 2.080 -0.368) 2.430 3.989 ( 2.375 4.113 0.248) 4.756 4.290 ( 2.406 4.168 0.480) 4.837 4.294 ( 1.378 2.387 -0.899) 2.899 4.367 ( -0.046 -0.080 -0.948) 0.953 4.381 ( 0.798 1.383 0.961) 1.864 4.496 ( -0.281 -0.486 -1.129) 1.261 4.543 ( -0.401 -0.695 1.159) 1.410 4.772 ( -0.800 -1.385 0.266) 1.621 4.812 ( -1.179 -2.042 0.078) 2.359 4.885 ( 2.048 3.548 0.111) 4.098 4.975 ( 1.206 2.089 -0.151) 2.417 5.350 ( -5.057 -8.759 -0.236) 10.117 5.364 ( -4.276 -7.407 0.126) 8.554 6.119 ( -0.706 -1.222 -0.396) 1.466 6.139 ( -0.862 -1.493 0.387) 1.766 8.686 ( -1.097 -1.899 0.045) 2.194 8.731 ( -1.511 -2.618 -0.074) 3.024 12.858 ( 2.884 4.995 -0.002) 5.768 12.861 ( 3.021 5.233 1.159) 6.152 12.908 ( 1.266 2.193 -0.497) 2.580 12.916 ( 2.771 4.799 -0.355) 5.553 12.980 ( 1.566 2.712 -0.615) 3.192 12.989 ( 1.087 1.883 -0.443) 2.218 13.094 ( 1.713 2.967 1.782) 3.862 13.113 ( 0.546 0.946 -0.626) 1.259 13.320 ( 0.520 0.900 -0.183) 1.055 13.339 ( 0.242 0.420 -0.168) 0.513 ======================= Grid point 22 (11/43) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 1.25e-05 1.25e-05 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( 2.995 6.817 -2.095) 7.735 0.817 ( 1.504 4.590 0.528) 4.859 0.961 ( -1.206 0.558 -3.336) 3.591 1.057 ( 0.630 2.969 2.078) 3.678 1.072 ( 0.761 -1.504 0.243) 1.703 1.092 ( 1.031 -1.635 0.670) 2.045 1.293 ( 0.106 1.116 0.288) 1.157 1.313 ( 0.750 3.276 0.270) 3.371 1.600 ( -0.758 -2.973 0.152) 3.071 1.627 ( -1.031 -2.546 1.690) 3.225 1.761 ( -0.022 5.718 -1.267) 5.857 1.788 ( 2.190 0.866 -0.990) 2.555 1.921 ( 0.325 1.338 -0.506) 1.467 2.020 ( -3.898 5.526 0.491) 6.780 2.280 ( 3.146 -2.766 0.183) 4.193 2.335 ( 1.868 -4.872 0.780) 5.275 2.567 ( 2.923 5.715 -0.326) 6.427 2.640 ( 0.552 3.914 -0.206) 3.958 2.649 ( -0.086 1.662 -0.999) 1.941 2.740 ( -1.272 1.061 1.186) 2.037 2.814 ( -6.213 1.825 -0.753) 6.519 2.832 ( -5.564 1.957 0.996) 5.981 2.975 ( 2.832 -4.079 0.679) 5.012 2.990 ( 2.893 -4.863 -0.761) 5.710 3.087 ( 2.953 -3.936 -0.205) 4.925 3.106 ( 2.118 -5.195 0.503) 5.633 3.202 ( -0.011 -2.026 0.574) 2.106 3.210 ( 0.431 -3.795 -0.532) 3.856 3.356 ( -0.030 1.558 -0.094) 1.562 3.395 ( -0.015 -0.379 -0.070) 0.385 3.876 ( 1.016 1.263 0.196) 1.633 3.933 ( -1.002 3.626 -0.138) 3.764 3.996 ( 1.871 2.626 0.086) 3.226 4.035 ( -1.103 2.512 -0.133) 2.747 4.346 ( 0.877 3.897 -0.262) 4.003 4.364 ( 0.562 2.690 -0.175) 2.754 4.387 ( 0.966 2.255 -0.187) 2.460 4.415 ( 0.658 0.652 -0.015) 0.926 4.463 ( -1.857 -1.314 -1.415) 2.679 4.505 ( -1.684 -1.050 1.666) 2.591 4.752 ( -0.206 -0.605 -0.294) 0.703 4.783 ( 0.314 -2.004 0.759) 2.166 4.966 ( 2.018 4.429 -0.510) 4.893 5.026 ( 0.459 3.582 0.207) 3.617 5.202 ( -1.899 -6.212 -0.273) 6.502 5.228 ( -2.824 -6.118 0.216) 6.742 6.104 ( -0.057 -0.524 -0.284) 0.599 6.114 ( -0.396 -0.996 0.283) 1.109 8.662 ( -0.501 -0.227 0.040) 0.551 8.691 ( -0.450 -1.539 -0.083) 1.605 12.925 ( 0.477 1.918 0.977) 2.205 12.935 ( 0.733 2.845 0.418) 2.967 12.951 ( -0.171 3.797 0.376) 3.819 12.986 ( 0.837 2.692 -1.083) 3.020 13.009 ( 0.262 1.027 -0.397) 1.132 13.023 ( 0.842 0.168 -0.764) 1.150 13.117 ( 0.412 -0.715 -0.820) 1.164 13.139 ( 0.921 0.597 1.753) 2.068 13.331 ( 0.078 0.374 -0.141) 0.407 13.346 ( 0.457 -0.350 -0.266) 0.634 ======================= Grid point 31 (12/43) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 1.25e-05 1.25e-05 Number of triplets: 43 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( -0.202 -0.350 -1.012) 1.089 0.862 ( 0.202 0.350 -1.012) 1.089 0.958 ( -0.000 -0.000 -4.675) 4.675 1.058 ( -0.192 -0.332 0.190) 0.428 1.058 ( 0.192 0.332 0.190) 0.428 1.097 ( -0.000 -0.000 2.824) 2.824 1.305 ( -0.000 -0.000 0.257) 0.257 1.355 ( -0.000 -0.000 1.269) 1.269 1.572 ( -0.732 -1.267 1.080) 1.819 1.572 ( 0.732 1.267 1.080) 1.819 1.821 ( -0.272 -0.472 -0.802) 0.970 1.821 ( 0.272 0.472 -0.802) 0.970 1.944 ( -0.000 -0.000 -1.145) 1.145 2.110 ( -0.000 -0.000 1.027) 1.027 2.240 ( -0.047 -0.081 0.022) 0.096 2.240 ( 0.047 0.081 0.022) 0.096 2.653 ( -0.905 -1.568 -0.836) 1.994 2.653 ( 0.905 1.568 -0.836) 1.994 2.734 ( -1.729 -2.994 1.305) 3.696 2.734 ( 1.729 2.994 1.305) 3.696 2.830 ( -0.000 -0.000 -0.313) 0.313 2.872 ( -0.777 -1.347 -0.295) 1.583 2.872 ( 0.777 1.347 -0.295) 1.583 2.906 ( -0.000 -0.000 -0.304) 0.304 3.054 ( -0.238 -0.412 0.155) 0.500 3.054 ( 0.238 0.412 0.155) 0.500 3.173 ( -0.000 -0.000 -0.827) 0.827 3.192 ( -0.000 -0.000 1.350) 1.350 3.383 ( -0.485 -0.840 -0.108) 0.976 3.383 ( 0.485 0.840 -0.108) 0.976 3.880 ( -0.000 -0.000 0.279) 0.279 3.964 ( -0.000 -0.000 -0.461) 0.461 4.054 ( -0.869 -1.504 0.320) 1.766 4.054 ( 0.869 1.504 0.320) 1.766 4.379 ( -0.303 -0.525 -0.623) 0.869 4.379 ( 0.303 0.525 -0.623) 0.869 4.429 ( -0.140 -0.242 -0.097) 0.296 4.429 ( 0.140 0.242 -0.097) 0.296 4.437 ( 0.000 0.000 -1.488) 1.488 4.491 ( -0.000 -0.000 1.802) 1.802 4.757 ( -0.397 -0.688 0.431) 0.904 4.757 ( 0.397 0.688 0.431) 0.904 5.042 ( -0.000 -0.000 -1.004) 1.004 5.107 ( -0.284 -0.492 -0.102) 0.577 5.107 ( 0.284 0.492 -0.102) 0.577 5.120 ( -0.000 -0.000 0.741) 0.741 6.101 ( -0.146 -0.253 0.003) 0.292 6.101 ( 0.146 0.253 0.003) 0.292 8.668 ( -0.392 -0.679 -0.026) 0.785 8.668 ( 0.392 0.679 -0.026) 0.785 12.940 ( -0.000 -0.000 1.261) 1.261 12.985 ( -0.000 -0.000 -1.215) 1.215 13.001 ( -0.200 -0.346 1.116) 1.185 13.001 ( 0.200 0.346 1.116) 1.185 13.021 ( -0.314 -0.544 -0.897) 1.095 13.021 ( 0.314 0.544 -0.897) 1.095 13.098 ( -0.000 -0.000 -1.891) 1.891 13.147 ( -0.000 -0.000 1.842) 1.842 13.338 ( -0.175 -0.304 -0.188) 0.398 13.338 ( 0.175 0.304 -0.188) 0.398 ======================= Grid point 91 (13/43) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 1.25e-05 1.25e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.235 ( 0.000 -0.000 12.084) 12.084 0.235 ( -0.000 0.000 12.084) 12.084 0.296 ( 0.000 0.000 4.478) 4.478 0.373 ( 0.000 0.000 16.435) 16.435 0.410 ( -0.000 -0.000 -1.865) 1.865 0.605 ( 0.000 -0.000 -6.300) 6.300 0.605 ( 0.000 -0.000 -6.300) 6.300 0.868 ( -0.000 -0.000 -7.215) 7.215 1.274 ( 0.000 0.000 2.114) 2.114 1.274 ( 0.000 -0.000 2.114) 2.114 1.356 ( 0.000 -0.000 -1.393) 1.393 1.356 ( 0.000 -0.000 -1.393) 1.393 1.811 ( 0.000 -0.000 0.776) 0.776 1.811 ( -0.000 0.000 0.776) 0.776 1.845 ( 0.000 -0.000 -0.618) 0.618 1.845 ( -0.000 0.000 -0.618) 0.618 2.532 ( 0.000 0.000 1.581) 1.581 2.618 ( 0.000 0.000 -2.067) 2.067 2.832 ( 0.000 -0.000 0.710) 0.710 2.832 ( 0.000 0.000 0.710) 0.710 2.868 ( 0.000 0.000 -0.796) 0.796 2.868 ( 0.000 -0.000 -0.796) 0.796 3.036 ( 0.000 0.000 0.481) 0.481 3.055 ( 0.000 0.000 -0.341) 0.341 3.156 ( 0.000 0.000 2.493) 2.493 3.156 ( 0.000 -0.000 2.493) 2.493 3.262 ( 0.000 0.000 -1.858) 1.858 3.262 ( 0.000 -0.000 -1.858) 1.858 3.570 ( 0.000 0.000 1.620) 1.620 3.604 ( 0.000 -0.000 -0.324) 0.324 3.604 ( 0.000 0.000 -0.324) 0.324 3.606 ( 0.000 0.000 -0.313) 0.313 3.606 ( 0.000 -0.000 -0.313) 0.313 3.646 ( -0.000 -0.000 -1.585) 1.585 4.287 ( -0.000 -0.000 0.407) 0.407 4.304 ( 0.000 0.000 -0.300) 0.300 4.388 ( 0.000 0.000 0.750) 0.750 4.388 ( -0.000 -0.000 0.750) 0.750 4.424 ( 0.000 0.000 -0.774) 0.774 4.424 ( 0.000 0.000 -0.774) 0.774 4.780 ( 0.000 0.000 1.224) 1.224 4.780 ( 0.000 -0.000 1.224) 1.224 4.834 ( 0.000 0.000 -1.041) 1.041 4.834 ( -0.000 -0.000 -1.041) 1.041 5.865 ( 0.000 0.000 0.133) 0.133 5.872 ( 0.000 -0.000 -0.149) 0.149 6.218 ( 0.000 0.000 0.255) 0.255 6.230 ( -0.000 -0.000 -0.235) 0.235 8.904 ( 0.000 0.000 0.906) 0.906 8.947 ( -0.000 -0.000 -0.907) 0.907 12.455 ( -0.000 0.000 0.049) 0.049 12.455 ( 0.000 -0.000 0.049) 0.049 12.458 ( 0.000 -0.000 -0.057) 0.057 12.458 ( 0.000 0.000 -0.057) 0.057 12.807 ( 0.000 0.000 0.691) 0.691 12.807 ( -0.000 0.000 0.691) 0.691 12.840 ( 0.000 0.000 -0.683) 0.683 12.840 ( 0.000 -0.000 -0.683) 0.683 13.263 ( 0.000 0.000 0.743) 0.743 13.298 ( 0.000 -0.000 -0.732) 0.732 ======================= Grid point 92 (14/43) ======================= q-point: ( 0.11 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 1.25e-05 1.25e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.250 ( -0.724 0.532 7.804) 7.856 0.397 ( 5.382 5.228 6.391) 9.856 0.411 ( 0.507 1.020 -1.230) 1.676 0.502 ( 15.508 8.780 5.368) 18.611 0.730 ( 10.297 4.077 -4.739) 12.046 0.778 ( 5.791 3.047 -7.106) 9.660 0.799 ( 24.492 13.410 3.327) 28.120 0.965 ( 15.905 9.524 -1.002) 18.565 1.305 ( 2.097 2.893 1.459) 3.860 1.338 ( 4.192 1.079 1.664) 4.638 1.376 ( 2.659 0.999 -1.393) 3.164 1.399 ( 2.527 2.309 -0.565) 3.469 1.858 ( 4.176 -1.610 0.590) 4.514 1.875 ( 3.510 1.040 -1.380) 3.912 1.896 ( 3.353 3.382 0.285) 4.771 1.936 ( 3.763 3.403 -0.446) 5.094 2.454 ( -1.573 0.469 2.205) 2.749 2.563 ( -3.553 -1.873 -2.563) 4.765 2.846 ( -1.020 1.596 0.643) 2.000 2.857 ( -0.182 -2.497 1.219) 2.785 2.875 ( 0.579 -0.032 -0.501) 0.766 2.943 ( -1.631 -1.199 -3.336) 3.902 3.058 ( 0.226 0.364 0.621) 0.755 3.091 ( 2.732 0.868 -1.192) 3.105 3.160 ( 0.715 -0.680 2.161) 2.375 3.219 ( 3.826 1.616 1.497) 4.415 3.265 ( -0.818 0.425 -2.206) 2.391 3.316 ( 3.160 4.659 -2.108) 6.011 3.457 ( -5.182 -2.864 0.431) 5.936 3.477 ( -4.776 -3.639 -0.337) 6.014 3.592 ( -0.740 -0.232 -0.030) 0.776 3.612 ( 1.103 -0.180 -0.896) 1.433 3.709 ( 4.430 3.217 0.673) 5.515 3.741 ( 4.502 1.862 -0.651) 4.915 4.274 ( -1.116 -0.503 0.372) 1.279 4.293 ( -0.800 -0.671 -0.405) 1.120 4.402 ( 1.149 -0.645 -0.113) 1.322 4.414 ( 1.005 1.137 0.744) 1.690 4.422 ( 0.286 -0.109 -0.859) 0.912 4.450 ( 1.328 1.468 -0.607) 2.071 4.775 ( -1.198 1.523 0.992) 2.177 4.823 ( 0.076 -0.930 -1.298) 1.599 4.851 ( 0.301 1.542 0.019) 1.571 4.910 ( 4.977 0.743 -5.438) 7.409 5.770 ( -5.885 -3.430 2.593) 7.289 5.806 ( -4.959 -2.870 -0.140) 5.731 6.208 ( -0.779 -0.362 -0.025) 0.859 6.213 ( -1.308 -0.836 -0.161) 1.561 8.869 ( -2.749 -1.625 0.807) 3.294 8.901 ( -2.812 -1.502 -0.315) 3.204 12.509 ( 4.695 2.160 -0.033) 5.168 12.511 ( 4.322 2.889 -0.106) 5.200 12.545 ( 6.819 3.488 1.185) 7.750 12.689 ( 7.277 4.987 -7.318) 11.462 12.824 ( 2.002 -0.043 0.896) 2.193 12.848 ( 2.996 1.885 0.782) 3.624 12.870 ( 1.843 2.563 -0.631) 3.219 12.906 ( 5.082 2.408 -2.571) 6.184 13.269 ( 0.484 0.279 0.628) 0.840 13.302 ( 0.292 0.152 -0.735) 0.805 ======================= Grid point 93 (15/43) ======================= q-point: ( 0.22 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 1.25e-05 1.25e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.331 ( 6.058 6.476 2.832) 9.309 0.437 ( 3.031 1.046 -1.772) 3.663 0.594 ( 8.775 7.293 3.845) 12.040 0.809 ( 3.989 0.541 -4.375) 5.945 0.842 ( 11.697 7.321 1.537) 13.884 0.959 ( 9.922 3.659 -2.712) 10.917 1.233 ( 6.620 4.694 1.035) 8.181 1.267 ( 3.713 1.086 -0.419) 3.891 1.422 ( 4.393 2.698 1.528) 5.377 1.476 ( 3.947 3.496 -0.779) 5.329 1.521 ( 18.767 9.560 1.420) 21.109 1.549 ( 12.483 7.871 0.080) 14.758 1.868 ( -0.887 -3.009 2.848) 4.237 1.963 ( 5.230 0.600 -0.757) 5.318 1.984 ( 2.670 6.223 -1.227) 6.882 2.017 ( 2.430 0.903 -1.109) 2.820 2.476 ( 1.505 2.384 0.742) 2.915 2.526 ( 1.642 0.288 -1.237) 2.076 2.788 ( -2.050 -6.492 1.312) 6.933 2.805 ( -5.474 1.470 1.789) 5.944 2.859 ( -5.888 -0.221 -1.555) 6.094 2.873 ( -0.888 -3.328 -1.140) 3.628 3.047 ( -0.850 -0.633 0.948) 1.422 3.100 ( -0.472 -1.119 -1.361) 1.824 3.155 ( -2.134 0.699 0.567) 2.316 3.190 ( -3.131 -2.579 -1.085) 4.200 3.297 ( 2.608 1.264 2.485) 3.817 3.396 ( 1.806 0.959 -1.665) 2.637 3.420 ( 0.860 1.951 0.427) 2.175 3.442 ( 1.566 -0.039 -0.457) 1.632 3.601 ( 2.328 0.906 0.825) 2.631 3.653 ( 2.907 1.577 -1.412) 3.596 3.811 ( 4.013 3.263 0.543) 5.201 3.826 ( 4.198 1.249 -0.035) 4.380 4.243 ( -1.716 -0.610 0.361) 1.857 4.267 ( -0.971 -1.244 -0.687) 1.722 4.406 ( 0.517 -0.470 0.361) 0.786 4.430 ( 0.030 1.330 -0.651) 1.481 4.445 ( 0.941 0.404 0.832) 1.319 4.478 ( 0.635 -0.237 -0.488) 0.835 4.781 ( 0.758 1.175 0.898) 1.661 4.831 ( 1.010 1.033 -1.278) 1.929 4.863 ( -0.494 0.924 0.935) 1.404 4.935 ( -0.141 -1.821 -2.724) 3.279 5.622 ( -7.151 -4.125 1.190) 8.341 5.651 ( -8.120 -4.744 -0.276) 9.408 6.176 ( -1.618 -1.201 0.096) 2.018 6.185 ( -1.356 -0.516 -0.312) 1.484 8.792 ( -3.615 -2.111 0.793) 4.260 8.829 ( -3.417 -1.928 -0.749) 3.994 12.641 ( 6.482 3.787 -0.093) 7.507 12.647 ( 6.793 3.853 -0.370) 7.818 12.713 ( 7.297 4.139 1.526) 8.526 12.808 ( 3.648 2.432 -2.504) 5.049 12.870 ( 2.905 0.875 1.278) 3.293 12.920 ( 2.982 0.996 -0.961) 3.288 12.955 ( 4.004 4.226 1.319) 5.969 13.019 ( 4.933 2.383 -1.680) 5.731 13.284 ( 0.834 0.468 0.281) 0.997 13.312 ( 0.609 0.282 -0.794) 1.040 ======================= Grid point 94 (16/43) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 1.25e-05 1.25e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.527 ( 7.534 5.098 0.473) 9.109 0.559 ( 8.429 4.988 -0.822) 9.829 0.821 ( 8.213 6.907 1.500) 10.836 0.895 ( 4.928 0.321 -1.448) 5.146 1.055 ( 5.865 4.111 0.797) 7.206 1.112 ( 4.761 1.909 -1.499) 5.344 1.264 ( -1.357 -1.265 0.305) 1.880 1.275 ( -1.448 -0.531 -0.178) 1.552 1.547 ( 6.083 2.988 1.104) 6.867 1.573 ( 3.550 2.526 -0.072) 4.358 1.745 ( 2.712 3.301 1.787) 4.630 1.798 ( -1.027 -3.017 2.979) 4.362 1.850 ( 6.121 1.487 -2.078) 6.633 1.938 ( -5.666 -0.980 -2.848) 6.417 2.151 ( 13.370 6.109 1.426) 14.769 2.217 ( 10.781 8.386 -1.442) 13.735 2.543 ( 1.529 2.562 1.074) 3.171 2.584 ( 2.748 -0.123 -0.471) 2.791 2.657 ( -4.293 -5.198 1.037) 6.821 2.728 ( -5.325 -0.638 -0.664) 5.404 2.747 ( -4.954 0.470 -0.166) 4.979 2.782 ( -2.927 -4.363 -0.187) 5.257 3.026 ( -0.666 -0.992 1.006) 1.562 3.079 ( -1.140 -0.108 -1.253) 1.697 3.137 ( 0.639 1.038 0.749) 1.430 3.180 ( 1.514 0.146 -1.145) 1.904 3.326 ( 0.455 0.076 2.054) 2.106 3.403 ( -0.560 -0.311 -1.245) 1.401 3.446 ( -1.190 1.892 0.341) 2.261 3.467 ( 1.184 -1.667 -0.544) 2.116 3.679 ( 4.357 1.468 0.989) 4.703 3.729 ( 2.842 2.461 -1.073) 3.910 3.927 ( 5.183 2.456 0.106) 5.737 3.929 ( 5.663 3.713 0.044) 6.772 4.211 ( -1.307 -0.272 0.345) 1.379 4.237 ( -0.918 -1.429 -0.782) 1.871 4.415 ( -0.284 1.361 0.404) 1.448 4.440 ( -0.146 -0.751 0.188) 0.788 4.452 ( 1.326 -2.085 -0.357) 2.496 4.466 ( -1.519 1.286 -0.175) 1.998 4.822 ( 1.683 -1.101 0.567) 2.090 4.846 ( 0.111 2.635 1.410) 2.991 4.882 ( -1.494 2.106 -1.542) 3.007 4.903 ( 2.088 -1.992 -0.680) 2.965 5.444 ( -8.220 -4.730 0.353) 9.490 5.456 ( -8.003 -4.703 -0.188) 9.285 6.139 ( -1.194 -1.057 0.251) 1.614 6.153 ( -1.542 -0.530 -0.350) 1.668 8.715 ( -2.875 -1.622 0.796) 3.396 8.754 ( -2.861 -1.702 -0.848) 3.436 12.782 ( 5.259 3.083 -0.185) 6.099 12.793 ( 5.190 3.230 -0.850) 6.172 12.859 ( 5.016 2.854 0.827) 5.830 12.873 ( 2.350 1.308 0.265) 2.703 12.938 ( 2.909 1.703 0.668) 3.436 12.974 ( 2.451 0.540 -0.972) 2.691 13.066 ( 3.936 3.343 1.512) 5.381 13.114 ( 3.351 1.780 -0.306) 3.806 13.304 ( 0.828 0.432 -0.229) 0.961 13.328 ( 0.941 0.375 -1.049) 1.458 ======================= Grid point 95 (17/43) ======================= q-point: ( 0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 1.25e-05 1.25e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( 5.621 2.868 1.746) 6.547 0.740 ( 5.116 2.853 -0.542) 5.883 0.929 ( 0.983 -1.625 1.024) 2.158 0.980 ( 1.966 3.538 -0.844) 4.135 1.152 ( 2.363 1.709 0.168) 2.921 1.178 ( 1.656 0.756 -0.719) 1.958 1.225 ( -0.768 -1.579 0.264) 1.776 1.230 ( -2.003 -0.401 0.005) 2.043 1.622 ( 1.577 0.752 0.598) 1.846 1.653 ( 1.480 1.458 0.164) 2.084 1.712 ( -2.010 -1.940 0.793) 2.904 1.812 ( -1.713 1.503 -1.231) 2.590 1.850 ( 1.692 -1.934 0.459) 2.611 1.904 ( -0.143 0.058 -0.616) 0.635 2.407 ( 6.467 4.832 0.337) 8.080 2.439 ( 6.483 2.980 -1.113) 7.222 2.483 ( -4.067 -1.457 1.598) 4.606 2.563 ( -1.592 -1.192 -1.751) 2.651 2.652 ( 1.071 1.195 0.370) 1.647 2.674 ( 0.469 -1.607 -0.329) 1.706 2.695 ( -1.568 -1.853 0.829) 2.565 2.717 ( -2.072 0.810 0.520) 2.285 3.008 ( -0.331 -0.497 0.959) 1.129 3.061 ( -0.738 0.141 -1.242) 1.451 3.175 ( 1.452 1.248 0.679) 2.032 3.215 ( 1.072 0.736 -1.013) 1.648 3.328 ( 0.253 -0.531 1.632) 1.735 3.389 ( -0.613 0.046 -1.011) 1.183 3.429 ( -0.934 0.408 0.142) 1.029 3.445 ( -0.880 -1.940 -0.494) 2.187 3.756 ( 2.546 1.140 0.449) 2.826 3.778 ( 0.536 0.728 -0.444) 1.007 4.023 ( 2.627 1.507 0.506) 3.071 4.049 ( 3.552 1.900 -0.546) 4.065 4.197 ( -0.128 0.143 0.130) 0.232 4.210 ( -0.727 -0.825 -0.433) 1.182 4.399 ( -1.994 0.975 -0.139) 2.224 4.421 ( -0.291 -2.184 -0.931) 2.392 4.451 ( 1.342 -0.664 1.146) 1.885 4.481 ( -0.104 1.579 -0.288) 1.609 4.804 ( -0.292 -1.099 0.657) 1.314 4.837 ( -1.968 -0.205 -0.720) 2.105 4.919 ( 3.207 1.692 1.153) 3.805 4.958 ( 1.529 0.983 -0.439) 1.870 5.287 ( -3.989 -2.328 0.169) 4.622 5.303 ( -4.763 -2.770 -0.473) 5.530 6.118 ( -0.287 -0.497 0.182) 0.602 6.127 ( -0.858 -0.171 -0.208) 0.899 8.669 ( -1.100 -0.568 0.756) 1.451 8.706 ( -1.090 -0.716 -0.829) 1.545 12.864 ( 1.417 0.880 -0.350) 1.705 12.866 ( 1.534 0.894 -0.487) 1.842 12.912 ( 0.926 1.480 0.353) 1.781 12.953 ( 2.821 1.194 0.062) 3.064 12.979 ( 0.554 0.067 0.552) 0.786 13.014 ( 1.524 0.051 -0.214) 1.540 13.141 ( 1.879 1.199 1.257) 2.559 13.163 ( 0.555 1.082 0.852) 1.485 13.318 ( 0.361 0.166 -0.618) 0.734 13.347 ( 0.651 0.072 -1.410) 1.555 ======================= Grid point 101 (18/43) ======================= q-point: ( 0.11 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 1.25e-05 1.25e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.318 ( 4.028 6.976 4.013) 8.999 0.430 ( 0.804 1.393 -2.359) 2.855 0.583 ( 5.805 10.055 5.498) 12.847 0.740 ( 8.135 14.090 3.421) 16.626 0.783 ( 0.633 1.096 -7.140) 7.252 0.858 ( 4.738 8.207 -2.977) 9.933 1.190 ( 8.517 14.752 1.109) 17.070 1.218 ( 4.803 8.319 -0.675) 9.630 1.404 ( 5.007 8.672 2.025) 10.217 1.405 ( 2.891 5.007 0.596) 5.813 1.468 ( 6.547 11.340 -0.051) 13.094 1.479 ( 4.536 7.856 -0.358) 9.078 1.878 ( -0.722 -1.251 1.737) 2.259 1.878 ( 1.885 3.265 -1.207) 3.959 1.989 ( 1.719 2.977 0.733) 3.515 2.010 ( 3.063 5.305 -0.822) 6.181 2.490 ( 1.831 3.171 0.779) 3.744 2.507 ( -1.482 -2.567 -2.147) 3.660 2.771 ( -2.996 -5.190 1.583) 6.199 2.855 ( -1.304 -2.258 -1.202) 2.871 2.889 ( 0.895 1.550 0.612) 1.891 2.939 ( -0.036 -0.062 -0.730) 0.733 3.034 ( -1.432 -2.481 0.433) 2.897 3.066 ( -0.973 -1.685 -0.332) 1.974 3.193 ( 0.418 0.724 0.364) 0.912 3.233 ( 0.327 0.566 0.615) 0.898 3.286 ( -3.000 -5.196 0.869) 6.063 3.292 ( 0.406 0.703 -1.759) 1.938 3.408 ( -1.323 -2.291 0.968) 2.817 3.447 ( 0.313 0.541 -1.328) 1.468 3.612 ( 1.785 3.092 0.470) 3.601 3.640 ( 2.445 4.235 -0.971) 4.985 3.796 ( 1.956 3.388 -0.630) 3.963 3.799 ( 2.889 5.003 0.884) 5.844 4.259 ( -0.496 -0.858 0.554) 1.135 4.271 ( -0.787 -1.363 -0.764) 1.750 4.380 ( -0.369 -0.638 0.242) 0.776 4.409 ( -0.546 -0.945 0.036) 1.092 4.470 ( 1.703 2.949 -0.549) 3.450 4.477 ( 0.619 1.072 0.110) 1.243 4.794 ( 0.210 0.364 1.525) 1.582 4.818 ( 0.295 0.511 -1.459) 1.574 4.873 ( 0.266 0.461 1.464) 1.558 4.922 ( 0.070 0.121 -4.498) 4.500 5.664 ( -3.893 -6.742 1.564) 7.941 5.699 ( -4.377 -7.580 -0.296) 8.758 6.184 ( -1.080 -1.870 -0.066) 2.160 6.194 ( -0.573 -0.992 -0.170) 1.158 8.814 ( -2.045 -3.542 0.762) 4.161 8.851 ( -1.918 -3.321 -0.654) 3.891 12.596 ( 3.650 6.322 -0.423) 7.312 12.610 ( 3.754 6.502 0.149) 7.510 12.667 ( 4.439 7.688 1.495) 9.003 12.789 ( 2.563 4.438 -3.862) 6.417 12.848 ( 1.367 2.368 1.394) 3.069 12.895 ( 1.588 2.750 0.579) 3.227 12.949 ( 2.762 4.784 0.670) 5.565 12.980 ( 2.526 4.374 -2.708) 5.731 13.279 ( 0.439 0.760 0.421) 0.973 13.308 ( 0.250 0.433 -0.774) 0.921 ======================= Grid point 102 (19/43) ======================= q-point: ( 0.22 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 1.25e-05 1.25e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.480 ( 3.197 3.772 -2.250) 5.432 0.506 ( 6.726 9.913 1.117) 12.032 0.793 ( 5.926 11.224 3.189) 13.087 0.836 ( 3.300 2.688 -3.810) 5.712 0.988 ( 6.474 6.101 1.447) 9.012 1.018 ( 6.997 2.886 -1.355) 7.689 1.279 ( -0.629 0.339 0.277) 0.766 1.289 ( 0.321 0.687 -0.088) 0.764 1.494 ( 3.944 4.390 0.258) 5.907 1.545 ( 3.751 4.385 0.048) 5.771 1.714 ( 5.528 6.296 2.144) 8.648 1.780 ( 6.338 8.128 -1.185) 10.374 1.815 ( -1.200 1.024 1.890) 2.461 1.992 ( 3.889 0.199 -0.088) 3.895 2.040 ( 0.853 6.100 -1.192) 6.273 2.117 ( 8.709 5.892 -0.523) 10.527 2.508 ( 2.722 1.125 -0.847) 3.065 2.559 ( 1.627 2.402 0.804) 3.011 2.667 ( -2.970 -4.689 0.672) 5.591 2.795 ( -2.375 -2.995 -0.704) 3.887 2.858 ( -7.015 2.807 1.178) 7.647 2.889 ( -6.982 1.891 -1.268) 7.343 3.014 ( 1.046 -2.083 -0.011) 2.331 3.048 ( 2.339 -3.023 0.095) 3.823 3.150 ( -2.226 -2.232 -0.633) 3.215 3.174 ( -1.651 -0.126 0.268) 1.678 3.292 ( 3.229 -1.523 1.603) 3.913 3.327 ( 4.029 -4.898 -1.121) 6.441 3.381 ( 1.588 -3.720 1.112) 4.195 3.429 ( -0.797 -1.905 -0.889) 2.248 3.701 ( 1.604 6.865 0.437) 7.063 3.751 ( 2.526 6.768 -0.753) 7.263 3.878 ( 3.433 3.679 -0.308) 5.041 3.899 ( 3.083 5.028 0.483) 5.918 4.241 ( -1.301 0.641 -0.049) 1.451 4.253 ( -0.515 0.548 -0.220) 0.783 4.380 ( 0.829 -1.395 0.208) 1.636 4.396 ( 1.792 -2.125 -0.111) 2.782 4.482 ( -1.284 0.993 0.309) 1.652 4.516 ( -0.415 3.060 -0.528) 3.133 4.797 ( -0.014 0.292 0.556) 0.628 4.844 ( 2.258 -1.306 -0.669) 2.692 4.871 ( -0.473 0.596 1.990) 2.131 4.918 ( -0.488 0.990 -2.551) 2.779 5.510 ( -5.959 -6.812 0.522) 9.066 5.521 ( -6.616 -7.993 -0.158) 10.377 6.146 ( -1.156 -1.676 0.048) 2.037 6.169 ( -1.110 -1.094 -0.184) 1.569 8.741 ( -2.463 -2.709 0.784) 3.744 8.779 ( -2.499 -2.906 -0.822) 3.920 12.736 ( 4.870 5.678 -0.531) 7.499 12.751 ( 4.732 5.939 -0.208) 7.597 12.816 ( 4.593 5.631 1.077) 7.347 12.862 ( 1.660 2.910 -0.609) 3.405 12.913 ( 2.638 3.020 0.739) 4.077 12.950 ( 1.837 1.870 -0.205) 2.629 13.043 ( 2.561 4.291 0.984) 5.093 13.070 ( 3.801 2.415 -1.012) 4.616 13.297 ( 0.657 0.792 0.026) 1.030 13.319 ( 0.554 0.407 -0.907) 1.138 ======================= Grid point 103 (20/43) ======================= q-point: ( 0.33 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 1.25e-05 1.25e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( 6.570 5.343 -0.683) 8.496 0.709 ( 5.033 7.814 0.371) 9.302 0.905 ( 1.477 0.920 -1.033) 2.023 0.981 ( 3.860 7.373 1.125) 8.398 1.097 ( 3.714 0.093 0.295) 3.727 1.122 ( 2.962 -0.627 -0.544) 3.076 1.258 ( -1.348 1.154 0.114) 1.778 1.277 ( -1.524 0.926 0.131) 1.788 1.618 ( 3.709 3.267 1.469) 5.156 1.629 ( 1.136 4.235 0.112) 4.387 1.713 ( -1.849 -4.081 0.668) 4.529 1.793 ( 2.516 -1.567 0.040) 2.965 1.900 ( -4.092 4.250 -1.277) 6.036 1.924 ( -1.830 0.210 -0.166) 1.850 2.279 ( 10.481 5.173 0.119) 11.689 2.349 ( 8.890 3.627 -0.360) 9.608 2.541 ( -2.785 -1.538 0.801) 3.281 2.570 ( 0.596 0.103 -0.833) 1.029 2.615 ( 0.957 0.591 0.733) 1.343 2.732 ( -3.105 0.303 -0.997) 3.275 2.755 ( -6.238 1.933 -0.022) 6.530 2.795 ( -5.604 3.056 0.519) 6.404 3.007 ( -0.069 -0.732 0.449) 0.862 3.057 ( 1.000 -2.036 -0.602) 2.347 3.146 ( 2.516 -0.844 0.267) 2.667 3.176 ( 2.361 -1.027 -0.602) 2.644 3.307 ( 1.243 -3.443 1.456) 3.939 3.328 ( 4.259 -8.170 -1.138) 9.284 3.371 ( 1.359 -4.420 1.152) 4.766 3.399 ( -0.521 -1.217 -0.849) 1.573 3.789 ( 0.506 6.941 0.484) 6.976 3.834 ( -0.451 6.039 -0.571) 6.083 3.967 ( 3.265 1.047 0.321) 3.444 3.992 ( 2.966 1.765 -0.412) 3.476 4.245 ( -0.703 4.084 -0.137) 4.147 4.264 ( -1.249 4.700 -0.023) 4.863 4.385 ( 1.880 -1.920 -0.644) 2.763 4.420 ( 1.694 -0.500 0.380) 1.806 4.454 ( -2.605 0.631 0.031) 2.681 4.516 ( -2.026 1.922 -0.066) 2.793 4.784 ( -0.215 -2.378 0.392) 2.419 4.837 ( 0.185 -2.862 -0.509) 2.913 4.902 ( 1.795 2.908 1.428) 3.704 4.953 ( 1.479 3.414 -1.023) 3.859 5.330 ( -5.770 -6.420 0.233) 8.635 5.348 ( -5.336 -5.946 -0.282) 7.994 6.117 ( -0.508 -1.090 0.049) 1.203 6.139 ( -1.027 -0.947 -0.088) 1.399 8.684 ( -1.646 -1.317 0.729) 2.230 8.718 ( -1.612 -1.858 -0.803) 2.587 12.853 ( 2.679 3.899 -0.422) 4.749 12.864 ( 1.883 3.761 -0.872) 4.295 12.913 ( 1.396 2.896 0.672) 3.284 12.925 ( 2.795 3.180 0.899) 4.328 12.976 ( 1.111 1.792 0.634) 2.202 12.993 ( 1.500 1.324 -0.678) 2.112 13.113 ( 2.303 0.999 0.554) 2.571 13.147 ( 2.513 1.419 0.717) 2.974 13.314 ( 0.449 0.554 -0.385) 0.810 13.334 ( 0.765 0.094 -1.183) 1.412 ======================= Grid point 104 (21/43) ======================= q-point: ( 0.44 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 1.25e-05 1.25e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( -1.410 2.443 1.953) 3.430 0.766 ( -0.487 0.844 -0.973) 1.377 0.911 ( -0.065 0.112 -0.298) 0.324 1.055 ( -1.730 2.996 0.249) 3.469 1.125 ( 1.421 -2.461 -0.344) 2.862 1.127 ( 1.880 -3.256 -0.092) 3.761 1.265 ( -1.970 3.412 0.136) 3.942 1.271 ( -1.410 2.441 0.133) 2.822 1.653 ( 0.714 -1.237 -0.733) 1.605 1.668 ( -0.234 0.405 1.246) 1.331 1.672 ( -1.109 1.921 1.979) 2.973 1.796 ( 1.309 -2.267 -2.638) 3.716 1.889 ( -2.837 4.913 0.444) 5.690 1.913 ( -0.489 0.847 0.202) 0.999 2.389 ( 2.679 -4.640 1.008) 5.452 2.429 ( 1.722 -2.983 -0.286) 3.457 2.527 ( -1.825 3.161 -0.348) 3.667 2.586 ( -1.623 2.811 -1.586) 3.612 2.637 ( 0.353 -0.611 1.464) 1.625 2.687 ( -0.929 1.610 -0.853) 2.045 2.706 ( -1.776 3.077 -0.187) 3.558 2.767 ( -1.783 3.088 0.788) 3.651 3.003 ( 0.056 -0.096 0.681) 0.690 3.052 ( 0.798 -1.383 -0.951) 1.859 3.175 ( 0.745 -1.290 0.772) 1.678 3.202 ( 1.643 -2.846 -1.309) 3.537 3.291 ( 3.097 -5.364 1.101) 6.291 3.318 ( 5.342 -9.253 -0.594) 10.700 3.357 ( 0.835 -1.446 1.108) 2.003 3.390 ( 0.043 -0.074 -0.835) 0.839 3.838 ( -3.091 5.354 0.003) 6.183 3.855 ( -2.732 4.732 0.102) 5.465 3.999 ( 0.949 -1.644 0.469) 1.955 4.025 ( 1.326 -2.297 -0.786) 2.766 4.274 ( -3.007 5.207 0.031) 6.013 4.283 ( -3.278 5.678 -0.281) 6.562 4.394 ( 0.350 -0.607 -1.416) 1.580 4.425 ( -0.914 1.583 0.406) 1.873 4.433 ( 0.732 -1.268 0.752) 1.646 4.504 ( -0.488 0.845 0.120) 0.983 4.767 ( 1.123 -1.944 0.119) 2.248 4.821 ( 0.723 -1.252 -0.090) 1.449 4.950 ( -0.728 1.261 0.656) 1.598 4.992 ( -1.140 1.975 0.044) 2.281 5.241 ( 1.431 -2.479 -0.361) 2.885 5.251 ( 1.056 -1.830 -0.076) 2.114 6.108 ( 0.287 -0.498 -0.021) 0.575 6.123 ( 0.160 -0.278 0.016) 0.321 8.663 ( -0.005 0.009 0.676) 0.676 8.693 ( 0.320 -0.554 -0.760) 0.993 12.893 ( -1.257 2.176 -0.220) 2.523 12.897 ( -1.035 1.793 -0.457) 2.120 12.946 ( -0.966 1.673 0.098) 1.935 12.979 ( -0.465 0.805 -1.751) 1.982 12.979 ( -0.289 0.500 2.673) 2.735 13.017 ( -0.069 0.119 -0.118) 0.181 13.138 ( 0.724 -1.253 0.415) 1.506 13.176 ( 0.006 -0.011 1.302) 1.303 13.321 ( -0.092 0.159 -0.552) 0.582 13.342 ( 0.272 -0.471 -1.361) 1.466 ======================= Grid point 112 (22/43) ======================= q-point: ( 0.22 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 1.25e-05 1.25e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( 4.083 7.072 -2.252) 8.471 0.707 ( 5.338 9.246 0.841) 10.709 0.897 ( 1.524 2.639 -2.029) 3.661 0.989 ( 4.114 7.125 1.511) 8.365 1.067 ( 1.629 2.821 -0.076) 3.259 1.079 ( 1.183 2.048 0.411) 2.401 1.275 ( 0.189 0.327 0.602) 0.710 1.293 ( 0.039 0.067 -0.074) 0.107 1.606 ( 3.771 6.532 1.293) 7.652 1.645 ( 2.997 5.190 -0.323) 6.002 1.705 ( -3.098 -5.367 1.189) 6.310 1.759 ( -0.357 -0.618 0.216) 0.745 1.949 ( -1.600 -2.770 0.392) 3.223 1.978 ( 2.915 5.049 -1.687) 6.069 2.215 ( 3.652 6.325 0.908) 7.360 2.253 ( 5.087 8.811 -1.006) 10.223 2.549 ( 1.478 2.560 -2.268) 3.726 2.567 ( -0.921 -1.596 2.389) 3.017 2.618 ( 0.122 0.212 0.456) 0.517 2.756 ( -0.375 -0.649 -0.450) 0.874 2.894 ( -0.597 -1.033 -0.419) 1.265 2.904 ( -0.842 -1.459 -0.280) 1.707 2.983 ( -0.482 -0.835 -1.383) 1.685 2.991 ( -1.204 -2.086 1.226) 2.703 3.091 ( -1.435 -2.485 0.159) 2.874 3.138 ( -1.342 -2.324 -0.327) 2.703 3.244 ( -1.935 -3.352 -0.830) 3.959 3.256 ( -0.897 -1.554 1.475) 2.323 3.349 ( 0.110 0.191 1.140) 1.161 3.398 ( -0.562 -0.974 -0.783) 1.370 3.820 ( 2.863 4.958 0.705) 5.768 3.868 ( 2.653 4.596 -0.823) 5.370 3.946 ( 1.671 2.894 0.381) 3.363 3.987 ( 1.846 3.197 -0.472) 3.722 4.280 ( 1.965 3.403 -0.472) 3.958 4.301 ( 2.131 3.690 0.735) 4.324 4.351 ( -0.309 -0.535 -0.801) 1.012 4.393 ( 0.712 1.234 0.362) 1.470 4.482 ( -0.629 -1.090 -0.234) 1.280 4.553 ( 0.112 0.195 -0.077) 0.238 4.781 ( -1.031 -1.785 0.617) 2.152 4.806 ( -0.865 -1.498 -0.703) 1.868 4.902 ( 1.543 2.673 1.581) 3.468 4.960 ( 1.644 2.847 -1.315) 3.540 5.349 ( -5.034 -8.719 0.092) 10.068 5.365 ( -4.372 -7.573 -0.040) 8.744 6.115 ( -0.715 -1.238 -0.002) 1.429 6.143 ( -0.823 -1.425 -0.040) 1.646 8.693 ( -1.152 -1.995 0.664) 2.397 8.723 ( -1.473 -2.551 -0.741) 3.038 12.849 ( 3.016 5.223 -0.747) 6.078 12.866 ( 3.032 5.252 -0.630) 6.097 12.918 ( 2.499 4.329 0.545) 5.028 12.920 ( 1.572 2.723 1.385) 3.436 12.973 ( 1.591 2.756 0.234) 3.191 12.988 ( 1.049 1.817 0.101) 2.101 13.098 ( 0.589 1.021 -1.133) 1.635 13.124 ( 1.706 2.954 1.360) 3.672 13.313 ( 0.435 0.754 -0.263) 0.909 13.327 ( 0.219 0.379 -0.953) 1.049 ======================= Grid point 113 (23/43) ======================= q-point: ( 0.33 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 1.25e-05 1.25e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 4.833 6.762 -0.991) 8.370 0.825 ( -0.629 3.296 0.457) 3.386 0.918 ( -0.229 0.119 -0.944) 0.979 1.068 ( 1.769 0.325 0.043) 1.799 1.081 ( -0.038 -1.252 0.175) 1.264 1.106 ( 0.332 0.794 0.374) 0.939 1.301 ( -0.069 1.097 0.412) 1.174 1.317 ( 0.684 3.928 -0.015) 3.987 1.617 ( -1.096 -3.249 1.124) 3.609 1.674 ( -0.709 -1.771 2.870) 3.446 1.736 ( 0.634 5.615 -0.827) 5.711 1.757 ( 1.889 1.183 -2.052) 3.029 1.929 ( -0.044 1.338 1.227) 1.817 2.014 ( -3.795 5.733 -1.039) 6.954 2.292 ( 3.642 -2.730 0.914) 4.642 2.342 ( 2.042 -4.349 -0.259) 4.812 2.568 ( 1.039 3.830 0.580) 4.011 2.621 ( 2.014 4.635 -1.678) 5.325 2.646 ( 0.375 2.416 0.801) 2.573 2.746 ( -2.128 0.953 -0.605) 2.408 2.800 ( -6.549 2.044 -0.599) 6.887 2.843 ( -5.327 1.422 0.133) 5.515 2.970 ( 4.093 -6.583 -1.054) 7.823 2.989 ( 1.946 -2.939 0.559) 3.569 3.085 ( 4.084 -5.012 0.027) 6.465 3.112 ( 1.497 -4.122 0.050) 4.385 3.189 ( -0.142 -3.123 -0.559) 3.176 3.230 ( -0.002 -1.966 1.163) 2.285 3.362 ( 0.038 1.167 0.688) 1.355 3.389 ( -0.018 -0.135 -0.450) 0.470 3.889 ( 1.059 1.778 1.111) 2.349 3.924 ( -0.438 2.801 -0.851) 2.960 4.000 ( 0.994 3.066 0.435) 3.253 4.024 ( -0.854 2.623 -0.924) 2.909 4.339 ( 0.312 3.417 -0.266) 3.442 4.365 ( 1.015 2.603 0.229) 2.803 4.381 ( 1.296 3.103 -0.357) 3.382 4.416 ( -0.034 -0.100 0.060) 0.121 4.446 ( -1.107 -1.394 -0.292) 1.804 4.526 ( -1.778 -0.848 0.373) 2.004 4.751 ( -0.728 -0.425 0.073) 0.846 4.791 ( 0.754 -1.792 -0.051) 1.945 4.969 ( 1.584 3.902 0.795) 4.286 5.024 ( 1.068 3.871 -0.454) 4.041 5.200 ( -2.179 -6.321 0.097) 6.686 5.228 ( -2.742 -5.993 -0.261) 6.596 6.100 ( -0.036 -0.438 -0.034) 0.441 6.118 ( -0.411 -1.049 0.050) 1.128 8.666 ( -0.492 -0.456 0.431) 0.797 8.685 ( -0.458 -1.332 -0.527) 1.504 12.927 ( 0.715 3.146 -0.752) 3.312 12.940 ( -0.154 3.628 -0.205) 3.637 12.968 ( 1.053 2.397 1.113) 2.845 12.981 ( 0.967 2.251 0.375) 2.478 13.004 ( -0.626 1.070 0.439) 1.315 13.018 ( 0.652 0.949 0.108) 1.156 13.104 ( 0.856 -1.751 -0.644) 2.053 13.165 ( 1.018 0.408 0.889) 1.412 13.324 ( 0.094 0.406 -0.392) 0.572 13.333 ( 0.286 -0.112 -0.894) 0.946 ======================= Grid point 118 (24/43) ======================= q-point: (-0.11 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 1.25e-05 1.25e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.266 ( -2.514 4.355 4.010) 6.432 0.434 ( -1.547 2.679 -1.873) 3.616 0.534 ( -5.399 9.351 3.167) 11.252 0.732 ( -7.429 12.867 2.593) 15.082 0.822 ( -1.675 2.901 -4.852) 5.896 0.892 ( -5.164 8.944 -2.139) 10.547 1.185 ( -7.327 12.691 0.632) 14.668 1.234 ( -6.291 10.897 -0.244) 12.585 1.384 ( -4.325 7.491 1.238) 8.738 1.417 ( -3.083 5.341 1.431) 6.331 1.464 ( -6.669 11.550 -0.223) 13.339 1.470 ( -4.964 8.598 -0.279) 9.932 1.900 ( -1.203 2.084 -1.799) 3.005 1.938 ( 0.004 -0.006 2.512) 2.512 1.946 ( -1.748 3.027 1.573) 3.833 1.994 ( -2.099 3.635 -1.804) 4.569 2.454 ( -1.165 2.017 -0.443) 2.371 2.521 ( 0.412 -0.713 -0.932) 1.244 2.782 ( 2.004 -3.471 1.811) 4.398 2.847 ( 2.079 -3.600 -1.427) 4.395 2.904 ( -0.811 1.405 1.118) 1.970 2.933 ( 0.340 -0.589 -1.246) 1.419 3.044 ( 0.683 -1.183 0.736) 1.552 3.064 ( 1.993 -3.451 -0.635) 4.035 3.211 ( 0.215 -0.372 0.995) 1.084 3.221 ( -0.719 1.245 0.701) 1.600 3.239 ( 2.280 -3.950 -1.432) 4.780 3.320 ( -0.674 1.167 0.031) 1.348 3.399 ( 1.152 -1.996 0.354) 2.332 3.455 ( 0.046 -0.081 -0.973) 0.977 3.610 ( -1.979 3.428 0.442) 3.983 3.648 ( -2.154 3.730 -0.929) 4.406 3.779 ( -2.519 4.364 0.142) 5.041 3.822 ( -2.363 4.092 0.093) 4.726 4.252 ( 0.800 -1.385 0.153) 1.607 4.283 ( 0.264 -0.457 -0.376) 0.647 4.393 ( 0.841 -1.457 0.842) 1.881 4.400 ( 0.403 -0.697 -0.584) 0.994 4.466 ( -1.099 1.904 -0.340) 2.224 4.483 ( -1.524 2.640 -0.121) 3.051 4.764 ( -0.412 0.713 0.587) 1.011 4.836 ( -0.016 0.028 -0.556) 0.557 4.837 ( 0.082 -0.141 -0.118) 0.201 4.957 ( -0.261 0.453 -2.826) 2.874 5.664 ( 3.914 -6.779 1.549) 7.979 5.700 ( 4.334 -7.507 -0.281) 8.673 6.189 ( 0.921 -1.596 0.116) 1.846 6.190 ( 0.727 -1.259 -0.354) 1.496 8.815 ( 2.053 -3.556 0.803) 4.183 8.849 ( 1.887 -3.269 -0.691) 3.838 12.597 ( -3.574 6.190 -0.413) 7.160 12.611 ( -3.774 6.537 0.130) 7.550 12.670 ( -4.302 7.452 1.656) 8.762 12.779 ( -2.649 4.589 -3.369) 6.279 12.878 ( -1.391 2.409 1.179) 3.021 12.893 ( -2.057 3.562 1.214) 4.289 12.912 ( -2.064 3.576 -1.523) 4.401 12.992 ( -2.779 4.813 -1.564) 5.773 13.280 ( -0.451 0.781 0.376) 0.977 13.309 ( -0.293 0.508 -0.738) 0.943 ======================= Grid point 122 (25/43) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 1.25e-05 1.25e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( -0.938 -1.625 -0.428) 1.925 0.845 ( 0.938 1.625 -0.428) 1.925 0.902 ( 0.000 0.000 -0.785) 0.785 1.060 ( -0.076 -0.132 -0.014) 0.153 1.060 ( 0.076 0.132 -0.014) 0.153 1.127 ( -0.000 -0.000 0.516) 0.516 1.312 ( -0.000 -0.000 0.450) 0.450 1.366 ( -0.000 -0.000 -0.345) 0.345 1.603 ( -1.231 -2.132 1.534) 2.901 1.603 ( 1.231 2.132 1.534) 2.901 1.800 ( -0.106 -0.184 -0.952) 0.975 1.800 ( 0.106 0.184 -0.952) 0.975 1.950 ( -0.000 -0.000 1.797) 1.797 2.104 ( -0.000 -0.000 -1.682) 1.682 2.252 ( -0.379 -0.657 0.997) 1.253 2.252 ( 0.379 0.657 0.997) 1.253 2.640 ( -0.994 -1.721 -0.478) 2.044 2.640 ( 0.994 1.721 -0.478) 2.044 2.744 ( -1.663 -2.880 -0.277) 3.337 2.744 ( 1.663 2.880 -0.277) 3.337 2.832 ( -0.000 -0.000 0.719) 0.719 2.862 ( -0.608 -1.053 -0.528) 1.326 2.862 ( 0.608 1.053 -0.528) 1.326 2.885 ( -0.000 -0.000 -1.644) 1.644 3.060 ( -0.702 -1.215 0.350) 1.446 3.060 ( 0.702 1.215 0.350) 1.446 3.166 ( -0.000 -0.000 -0.047) 0.047 3.215 ( -0.000 -0.000 0.835) 0.835 3.383 ( -0.349 -0.604 0.100) 0.704 3.383 ( 0.349 0.604 0.100) 0.704 3.898 ( -0.000 -0.000 1.503) 1.503 3.944 ( -0.000 -0.000 -1.482) 1.482 4.057 ( -0.426 -0.737 -0.146) 0.864 4.057 ( 0.426 0.737 -0.146) 0.864 4.375 ( -0.600 -1.039 0.286) 1.233 4.375 ( 0.600 1.039 0.286) 1.233 4.419 ( -0.000 -0.000 -0.338) 0.338 4.424 ( -0.086 -0.149 -0.346) 0.387 4.424 ( 0.086 0.149 -0.346) 0.387 4.513 ( -0.000 -0.000 0.333) 0.333 4.762 ( -0.569 -0.985 0.048) 1.138 4.762 ( 0.569 0.985 0.048) 1.138 5.038 ( -0.000 -0.000 0.583) 0.583 5.106 ( -0.119 -0.206 0.014) 0.238 5.106 ( 0.119 0.206 0.014) 0.238 5.122 ( -0.000 -0.000 -0.523) 0.523 6.101 ( -0.252 -0.437 0.019) 0.505 6.101 ( 0.252 0.437 0.019) 0.505 8.667 ( -0.244 -0.423 -0.053) 0.491 8.667 ( 0.244 0.423 -0.053) 0.491 12.962 ( -0.000 -0.000 -1.246) 1.246 12.977 ( -0.000 -0.000 2.544) 2.544 13.004 ( -0.108 -0.187 -0.796) 0.825 13.004 ( 0.108 0.187 -0.796) 0.825 13.026 ( -0.146 -0.253 1.316) 1.348 13.026 ( 0.146 0.253 1.316) 1.348 13.065 ( 0.000 0.000 -1.608) 1.608 13.168 ( -0.000 -0.000 0.302) 0.302 13.330 ( -0.095 -0.165 -0.486) 0.522 13.330 ( 0.095 0.165 -0.486) 0.522 ======================= Grid point 128 (26/43) ======================= q-point: (-0.22 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 1.25e-05 1.25e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( -7.879 7.557 -1.262) 10.990 0.525 ( -3.908 6.405 0.011) 7.503 0.738 ( -6.865 9.089 0.602) 11.406 0.897 ( -2.755 5.399 -1.115) 6.163 0.966 ( -7.208 5.692 0.459) 9.196 1.048 ( -5.357 2.522 -0.428) 5.936 1.271 ( -0.416 0.314 0.234) 0.572 1.303 ( 1.196 0.659 -0.040) 1.366 1.508 ( -4.081 5.731 0.494) 7.053 1.525 ( -4.339 3.707 -0.187) 5.710 1.703 ( -5.012 8.073 1.553) 9.628 1.804 ( -7.809 9.126 -0.798) 12.037 1.874 ( 3.943 0.692 4.387) 5.939 1.961 ( 2.216 -1.918 -3.417) 4.502 2.035 ( -10.106 6.564 0.175) 12.052 2.081 ( -7.208 4.648 -0.874) 8.621 2.506 ( -1.715 1.755 -0.867) 2.602 2.562 ( -2.927 2.491 0.849) 3.936 2.715 ( 2.475 -3.171 2.441) 4.705 2.749 ( 3.233 -4.802 -2.492) 6.302 2.840 ( 8.526 3.159 0.583) 9.111 2.899 ( 5.647 0.877 -0.676) 5.754 3.024 ( -2.330 -2.863 -0.166) 3.695 3.040 ( -1.327 -2.240 0.246) 2.616 3.143 ( 2.726 -0.614 -0.385) 2.820 3.183 ( 0.811 -1.419 0.028) 1.635 3.275 ( -4.307 -3.494 0.723) 5.593 3.343 ( -2.467 -2.668 0.094) 3.635 3.380 ( -0.993 -3.144 0.665) 3.363 3.434 ( 0.158 -2.376 -0.793) 2.510 3.712 ( -1.982 7.050 0.889) 7.377 3.743 ( -2.064 6.411 -1.214) 6.844 3.880 ( -3.875 4.814 -0.324) 6.188 3.901 ( -2.422 3.910 0.512) 4.628 4.230 ( 0.832 0.486 -0.097) 0.969 4.275 ( 1.169 1.256 -0.194) 1.726 4.372 ( -0.843 -2.262 0.173) 2.420 4.397 ( -1.704 -1.478 -0.053) 2.256 4.491 ( 0.827 2.355 0.539) 2.553 4.512 ( 1.043 1.556 -0.771) 2.026 4.794 ( -1.872 -0.072 0.626) 1.975 4.836 ( -0.672 1.295 0.312) 1.492 4.842 ( -0.562 -1.170 -0.340) 1.342 4.945 ( 1.231 0.421 -1.259) 1.811 5.509 ( 5.972 -6.917 0.432) 9.149 5.524 ( 6.617 -7.811 -0.070) 10.237 6.155 ( 1.227 -1.267 0.417) 1.813 6.160 ( 1.036 -1.492 -0.554) 1.899 8.741 ( 2.511 -2.777 0.766) 3.821 8.779 ( 2.430 -2.809 -0.804) 3.800 12.734 ( -4.875 5.480 -0.525) 7.354 12.749 ( -4.474 5.613 -0.171) 7.180 12.816 ( -4.652 5.670 0.976) 7.399 12.862 ( -2.067 3.189 -0.497) 3.833 12.924 ( -1.204 3.240 0.742) 3.536 12.966 ( -2.241 2.419 -0.045) 3.298 13.002 ( -4.214 2.925 -0.026) 5.130 13.083 ( -2.946 2.945 -0.206) 4.171 13.298 ( -0.674 0.884 -0.085) 1.115 13.322 ( -0.591 0.567 -0.809) 1.151 ======================= Grid point 138 (27/43) ======================= q-point: (-0.33 0.44 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 1.25e-05 1.25e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( -6.770 6.893 -1.077) 9.721 0.687 ( -6.061 7.442 0.768) 9.629 0.916 ( -4.407 4.958 -1.303) 6.760 0.979 ( -0.244 3.702 1.454) 3.985 1.092 ( -3.792 0.618 0.092) 3.843 1.121 ( -2.979 -1.603 -0.390) 3.405 1.263 ( 1.434 0.608 0.112) 1.561 1.276 ( 1.363 1.296 0.130) 1.885 1.612 ( -1.975 1.454 0.945) 2.628 1.629 ( -2.532 4.372 0.650) 5.093 1.742 ( 2.648 -1.531 0.879) 3.183 1.793 ( 0.456 -1.836 -0.178) 1.900 1.901 ( 1.881 1.749 -0.543) 2.626 1.918 ( 0.514 2.630 -0.945) 2.841 2.284 ( -9.414 3.064 0.264) 9.904 2.331 ( -10.425 5.471 -0.452) 11.782 2.503 ( 1.193 -1.760 0.220) 2.137 2.609 ( 1.455 0.433 -0.315) 1.550 2.648 ( 1.637 0.709 2.086) 2.745 2.688 ( 0.318 0.458 -2.247) 2.315 2.753 ( 4.577 2.718 0.192) 5.327 2.797 ( 6.563 1.711 0.235) 6.786 3.018 ( 0.641 -1.039 0.894) 1.513 3.044 ( -1.075 -1.936 -1.011) 2.434 3.135 ( -2.121 -0.875 0.115) 2.298 3.187 ( -2.116 -0.992 -0.449) 2.379 3.294 ( -4.535 -7.341 0.450) 8.641 3.346 ( -0.970 -2.338 0.510) 2.583 3.360 ( -1.179 -4.617 0.022) 4.765 3.410 ( -0.286 -2.964 -0.387) 3.003 3.798 ( -0.264 6.432 0.796) 6.487 3.826 ( 0.346 6.460 -0.890) 6.530 3.971 ( -2.583 0.686 0.477) 2.715 3.989 ( -3.694 2.266 -0.561) 4.370 4.244 ( 0.643 4.791 -0.110) 4.835 4.275 ( 1.690 4.177 -0.035) 4.506 4.374 ( -1.058 -1.339 -0.541) 1.790 4.426 ( -2.470 -0.870 0.399) 2.649 4.481 ( 2.255 0.538 -0.916) 2.493 4.487 ( 2.427 1.574 0.749) 2.988 4.798 ( -0.551 -2.173 0.989) 2.450 4.821 ( 0.312 -3.232 -1.110) 3.432 4.898 ( -2.593 3.950 1.259) 4.890 4.957 ( -0.820 2.629 -0.855) 2.883 5.332 ( 5.867 -6.161 0.291) 8.513 5.347 ( 5.307 -6.155 -0.340) 8.134 6.126 ( 0.785 -0.834 0.360) 1.200 6.130 ( 0.755 -1.201 -0.400) 1.474 8.683 ( 1.641 -1.379 0.658) 2.243 8.720 ( 1.621 -1.765 -0.732) 2.506 12.850 ( -2.791 3.661 -0.378) 4.619 12.856 ( -2.461 3.371 -0.770) 4.244 12.905 ( -0.180 2.210 0.943) 2.409 12.934 ( -3.084 3.852 0.338) 4.946 12.977 ( -1.203 2.190 0.235) 2.510 13.017 ( -0.995 2.166 -0.155) 2.389 13.094 ( -3.893 0.796 0.504) 4.006 13.141 ( -1.616 0.658 0.730) 1.891 13.316 ( -0.379 0.633 -0.485) 0.883 13.339 ( -0.817 0.351 -1.026) 1.357 ======================= Grid point 139 (28/43) ======================= q-point: (-0.22 0.44 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 1.25e-05 1.25e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( -5.791 10.030 -3.392) 12.068 0.676 ( -4.797 8.308 1.989) 9.797 0.907 ( -4.044 7.004 -2.152) 8.369 0.996 ( -2.122 3.676 1.737) 4.586 1.060 ( -1.959 3.393 -0.193) 3.923 1.077 ( -0.270 0.467 0.433) 0.692 1.278 ( -0.599 1.037 0.664) 1.370 1.291 ( 0.561 -0.971 -0.118) 1.128 1.607 ( -2.053 3.555 1.033) 4.233 1.626 ( -2.658 4.604 0.102) 5.317 1.774 ( 2.187 -3.789 1.963) 4.795 1.780 ( 0.543 -0.940 -0.110) 1.091 1.922 ( 0.043 -0.074 -0.133) 0.158 1.958 ( -2.079 3.600 -1.872) 4.559 2.197 ( -3.719 6.441 0.734) 7.474 2.254 ( -5.842 10.119 -0.757) 11.709 2.503 ( 0.417 -0.723 -0.350) 0.905 2.616 ( -1.086 1.882 0.552) 2.242 2.675 ( 0.480 -0.832 2.754) 2.917 2.696 ( 0.070 -0.121 -2.836) 2.839 2.892 ( 0.221 -0.383 -0.033) 0.444 2.893 ( 1.184 -2.051 -0.681) 2.464 2.951 ( 0.975 -1.688 -0.103) 1.952 3.017 ( 0.839 -1.453 -0.034) 1.679 3.110 ( 1.161 -2.011 0.889) 2.486 3.121 ( 1.557 -2.696 -1.048) 3.285 3.224 ( 1.121 -1.942 0.082) 2.244 3.279 ( 1.946 -3.370 0.561) 3.932 3.351 ( -0.140 0.242 1.199) 1.231 3.398 ( 0.535 -0.927 -0.848) 1.365 3.826 ( -2.476 4.289 0.940) 5.041 3.863 ( -2.960 5.126 -1.061) 6.014 3.958 ( -1.006 1.742 0.774) 2.156 3.978 ( -2.491 4.314 -0.861) 5.056 4.282 ( -2.550 4.416 -0.389) 5.114 4.311 ( -1.082 1.874 0.826) 2.316 4.358 ( -0.662 1.147 -1.394) 1.922 4.384 ( -0.291 0.504 0.782) 0.974 4.515 ( 0.806 -1.395 -1.639) 2.298 4.520 ( -0.083 0.144 1.333) 1.344 4.774 ( 0.610 -1.057 0.509) 1.323 4.805 ( 1.306 -2.262 -0.597) 2.679 4.898 ( -2.330 4.036 1.353) 4.853 4.966 ( -1.079 1.868 -1.093) 2.418 5.356 ( 4.915 -8.514 0.351) 9.837 5.360 ( 4.486 -7.769 -0.301) 8.976 6.129 ( 0.716 -1.239 0.554) 1.535 6.130 ( 0.825 -1.428 -0.596) 1.754 8.691 ( 1.173 -2.031 0.580) 2.416 8.725 ( 1.438 -2.490 -0.657) 2.950 12.841 ( -2.807 4.861 -0.684) 5.655 12.853 ( -2.686 4.652 -0.259) 5.378 12.923 ( -1.527 2.645 0.728) 3.140 12.926 ( -2.892 5.009 0.500) 5.805 12.988 ( -1.552 2.687 0.109) 3.105 13.011 ( -1.146 1.985 1.533) 2.757 13.058 ( -1.473 2.551 -1.814) 3.459 13.128 ( -0.867 1.501 0.981) 1.992 13.317 ( -0.484 0.839 -0.425) 1.058 13.332 ( -0.276 0.478 -0.769) 0.947 ======================= Grid point 146 (29/43) ======================= q-point: (-0.44 0.56 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 1.25e-05 1.25e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( 1.375 2.381 0.616) 2.818 0.806 ( 1.379 2.388 0.355) 2.780 0.974 ( 1.615 2.797 2.948) 4.373 0.977 ( 0.200 0.346 -3.117) 3.143 1.127 ( -1.462 -2.531 -0.226) 2.932 1.129 ( -1.921 -3.327 -0.090) 3.842 1.268 ( 1.794 3.107 0.226) 3.594 1.269 ( 1.346 2.331 0.037) 2.692 1.624 ( -1.121 -1.942 -0.291) 2.262 1.669 ( 0.093 0.161 2.117) 2.125 1.691 ( 1.137 1.969 0.649) 2.364 1.800 ( -0.139 -0.241 -2.496) 2.512 1.908 ( 2.180 3.775 0.698) 4.415 1.914 ( 0.679 1.176 -0.161) 1.367 2.380 ( -2.539 -4.398 1.294) 5.241 2.403 ( -1.918 -3.321 -0.763) 3.910 2.552 ( 1.870 3.239 0.256) 3.748 2.577 ( 1.395 2.417 -1.530) 3.183 2.645 ( 0.206 0.356 0.940) 1.026 2.689 ( 0.279 0.483 -1.131) 1.261 2.723 ( 1.711 2.964 -0.621) 3.479 2.744 ( 1.954 3.384 1.542) 4.201 3.004 ( -0.309 -0.534 0.912) 1.101 3.042 ( -0.711 -1.231 -1.148) 1.827 3.160 ( -1.436 -2.488 0.318) 2.890 3.201 ( -0.824 -1.428 -0.634) 1.766 3.305 ( -5.942 -10.292 0.391) 11.891 3.331 ( -3.708 -6.422 -0.321) 7.423 3.345 ( 0.542 0.939 1.077) 1.528 3.394 ( -0.376 -0.652 -0.609) 0.969 3.844 ( 2.755 4.772 -0.270) 5.517 3.846 ( 2.989 5.176 0.364) 5.988 3.999 ( -0.868 -1.503 0.346) 1.770 4.030 ( -1.306 -2.262 -0.653) 2.693 4.276 ( 3.237 5.606 0.084) 6.474 4.287 ( 3.430 5.942 -0.328) 6.869 4.372 ( -0.398 -0.690 -0.703) 1.063 4.439 ( 0.528 0.914 0.245) 1.083 4.465 ( -0.452 -0.783 -1.144) 1.458 4.471 ( 0.374 0.647 1.465) 1.645 4.790 ( -0.807 -1.397 1.150) 1.981 4.796 ( -1.187 -2.057 -1.121) 2.626 4.965 ( 1.036 1.794 1.219) 2.404 4.979 ( 0.967 1.675 -0.526) 2.005 5.243 ( -1.255 -2.174 -0.430) 2.547 5.250 ( -1.219 -2.111 -0.005) 2.437 6.115 ( -0.304 -0.526 -0.320) 0.686 6.116 ( -0.144 -0.249 0.316) 0.427 8.661 ( -0.020 -0.034 0.594) 0.596 8.696 ( -0.278 -0.482 -0.678) 0.877 12.894 ( 1.063 1.841 -0.419) 2.167 12.894 ( 1.081 1.872 -0.621) 2.249 12.917 ( 0.337 0.584 0.838) 1.075 12.989 ( 0.726 1.257 -1.173) 1.866 12.993 ( 0.639 1.106 1.458) 1.939 13.038 ( 0.549 0.952 0.072) 1.101 13.139 ( -1.034 -1.791 0.245) 2.083 13.152 ( -0.192 -0.333 1.405) 1.457 13.322 ( 0.123 0.213 -0.614) 0.661 13.350 ( -0.141 -0.244 -1.161) 1.195 ======================= Grid point 148 (30/43) ======================= q-point: (-0.33 0.56 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 1.25e-05 1.25e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( -2.632 6.676 -1.722) 7.379 0.825 ( -3.051 5.488 1.234) 6.399 0.993 ( -0.422 2.636 -3.820) 4.660 1.030 ( 1.114 1.709 3.217) 3.810 1.074 ( -0.922 -1.668 0.242) 1.921 1.085 ( -0.525 -1.898 0.001) 1.969 1.294 ( -0.266 1.517 0.453) 1.605 1.310 ( -0.306 1.981 -0.099) 2.007 1.605 ( 1.381 -2.116 0.323) 2.547 1.630 ( 0.284 -4.162 2.295) 4.762 1.771 ( 0.540 4.878 -0.345) 4.920 1.788 ( -1.562 1.667 -1.106) 2.538 1.945 ( 0.261 2.718 1.870) 3.309 1.998 ( 2.029 4.786 -1.715) 5.474 2.290 ( -3.014 -2.218 1.315) 3.966 2.320 ( -1.932 -4.090 -0.688) 4.575 2.576 ( -3.421 6.304 0.568) 7.195 2.630 ( 0.449 2.347 -1.495) 2.819 2.674 ( 1.505 1.300 1.742) 2.643 2.709 ( 0.110 1.228 -1.731) 2.125 2.810 ( 5.417 2.387 -1.094) 6.020 2.827 ( 5.204 1.098 0.645) 5.358 2.962 ( -2.960 -4.602 -0.572) 5.502 2.998 ( -2.425 -4.184 0.084) 4.836 3.093 ( -1.726 -2.987 0.229) 3.458 3.097 ( -3.130 -6.052 -0.115) 6.815 3.187 ( 0.440 -1.640 -0.468) 1.761 3.231 ( -0.732 -4.147 1.060) 4.342 3.364 ( 0.029 1.292 0.708) 1.473 3.391 ( 0.011 -0.120 -0.472) 0.487 3.883 ( -0.779 1.327 0.792) 1.730 3.930 ( 0.438 3.494 -0.508) 3.558 3.996 ( -1.360 2.463 0.184) 2.819 4.029 ( 0.888 2.486 -0.702) 2.732 4.348 ( -0.970 3.204 -0.104) 3.349 4.368 ( -0.633 3.628 0.154) 3.686 4.382 ( 0.928 3.271 -0.581) 3.450 4.420 ( -2.367 0.039 0.349) 2.393 4.471 ( 1.595 -1.202 -1.675) 2.606 4.493 ( 2.055 -1.182 1.613) 2.867 4.763 ( -0.473 -1.166 0.600) 1.394 4.767 ( 0.253 -1.751 -0.579) 1.862 4.984 ( -2.112 4.664 1.237) 5.268 5.015 ( -0.634 3.468 -0.902) 3.639 5.209 ( 2.396 -6.077 0.315) 6.540 5.221 ( 2.629 -6.349 -0.479) 6.888 6.108 ( 0.277 -0.747 -0.302) 0.853 6.110 ( 0.171 -0.753 0.318) 0.835 8.665 ( 0.495 -0.393 0.344) 0.720 8.688 ( 0.458 -1.373 -0.440) 1.512 12.911 ( -0.989 1.985 -0.377) 2.249 12.927 ( -0.822 3.753 -0.178) 3.846 12.955 ( 1.127 2.675 0.620) 2.968 13.001 ( -1.157 2.586 0.141) 2.836 13.017 ( 0.354 1.472 0.423) 1.572 13.043 ( -1.066 0.088 1.119) 1.548 13.099 ( -1.551 0.024 -1.997) 2.529 13.142 ( -0.346 -0.473 1.502) 1.612 13.327 ( 0.029 0.463 -0.484) 0.670 13.341 ( -0.449 -0.197 -0.731) 0.881 ======================= Grid point 158 (31/43) ======================= q-point: (-0.33 -0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 1.25e-05 1.25e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( -0.721 -1.248 -0.459) 1.512 0.869 ( 0.721 1.248 -0.459) 1.512 1.021 ( 0.000 0.000 -5.001) 5.001 1.054 ( -0.000 -0.000 4.818) 4.818 1.056 ( -0.162 -0.281 -0.004) 0.325 1.056 ( 0.162 0.281 -0.004) 0.325 1.309 ( 0.000 0.000 0.928) 0.928 1.332 ( 0.000 0.000 -0.899) 0.899 1.575 ( -0.195 -0.337 1.329) 1.385 1.575 ( 0.195 0.337 1.329) 1.385 1.822 ( -0.285 -0.494 -0.721) 0.919 1.822 ( 0.285 0.494 -0.721) 0.919 1.987 ( 0.000 0.000 3.220) 3.220 2.070 ( 0.000 0.000 -3.100) 3.100 2.251 ( -0.225 -0.390 0.991) 1.088 2.251 ( 0.225 0.390 0.991) 1.088 2.663 ( -0.644 -1.115 -0.397) 1.347 2.663 ( 0.644 1.115 -0.397) 1.347 2.709 ( -1.108 -1.919 -0.414) 2.255 2.709 ( 1.108 1.919 -0.414) 2.255 2.839 ( 0.000 0.000 0.588) 0.588 2.870 ( -1.752 -3.035 -0.478) 3.537 2.870 ( 1.752 3.035 -0.478) 3.537 2.893 ( 0.000 0.000 -1.544) 1.544 3.057 ( -0.400 -0.694 0.363) 0.879 3.057 ( 0.400 0.694 0.363) 0.879 3.172 ( 0.000 0.000 -0.611) 0.611 3.196 ( 0.000 0.000 1.424) 1.424 3.385 ( -0.325 -0.563 0.095) 0.657 3.385 ( 0.325 0.563 0.095) 0.657 3.887 ( 0.000 0.000 0.976) 0.976 3.959 ( 0.000 0.000 -0.958) 0.958 4.049 ( -0.764 -1.323 -0.144) 1.535 4.049 ( 0.764 1.323 -0.144) 1.535 4.391 ( -1.007 -1.744 0.448) 2.062 4.391 ( 1.007 1.744 0.448) 2.062 4.425 ( -0.100 -0.172 -0.515) 0.552 4.425 ( 0.100 0.172 -0.515) 0.552 4.454 ( 0.000 0.000 -1.940) 1.940 4.470 ( 0.000 0.000 1.939) 1.939 4.752 ( -0.032 -0.056 0.053) 0.084 4.752 ( 0.032 0.056 0.053) 0.084 5.070 ( -0.000 -0.000 1.779) 1.779 5.096 ( -0.000 -0.000 -1.721) 1.721 5.109 ( -0.281 -0.487 0.014) 0.562 5.109 ( 0.281 0.487 0.014) 0.562 6.101 ( -0.046 -0.080 0.019) 0.094 6.101 ( 0.046 0.080 0.019) 0.094 8.667 ( -0.310 -0.538 -0.053) 0.623 8.667 ( 0.310 0.538 -0.053) 0.623 12.930 ( 0.000 0.000 0.082) 0.082 12.988 ( -0.195 -0.338 -0.191) 0.435 12.988 ( 0.195 0.338 -0.191) 0.435 13.007 ( 0.000 0.000 1.140) 1.140 13.037 ( -0.291 -0.504 0.697) 0.908 13.037 ( 0.291 0.504 0.697) 0.908 13.101 ( 0.000 0.000 -2.973) 2.973 13.133 ( 0.000 0.000 1.742) 1.742 13.335 ( -0.166 -0.288 -0.472) 0.577 13.335 ( 0.166 0.288 -0.472) 0.577 ======================= Grid point 182 (32/43) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 1.25e-05 1.25e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.361 ( 0.000 -0.000 -3.172) 3.172 0.361 ( 0.000 0.000 3.172) 3.172 0.446 ( 0.000 0.000 -10.143) 10.143 0.446 ( 0.000 -0.000 -10.143) 10.143 0.446 ( 0.000 0.000 10.143) 10.143 0.446 ( 0.000 -0.000 10.143) 10.143 0.670 ( 0.000 -0.000 -13.613) 13.613 0.670 ( 0.000 0.000 13.613) 13.613 1.319 ( 0.000 0.000 -2.378) 2.378 1.319 ( -0.000 -0.000 -2.378) 2.378 1.319 ( 0.000 -0.000 2.378) 2.378 1.319 ( -0.000 0.000 2.378) 2.378 1.829 ( 0.000 0.000 -1.035) 1.035 1.829 ( -0.000 -0.000 -1.035) 1.035 1.829 ( 0.000 -0.000 1.035) 1.035 1.829 ( 0.000 0.000 1.035) 1.035 2.572 ( 0.000 0.000 -2.535) 2.535 2.572 ( 0.000 0.000 2.535) 2.535 2.850 ( 0.000 0.000 -1.061) 1.061 2.850 ( 0.000 0.000 -1.061) 1.061 2.850 ( -0.000 0.000 1.061) 1.061 2.850 ( -0.000 0.000 1.061) 1.061 3.046 ( -0.000 -0.000 -0.559) 0.559 3.046 ( -0.000 0.000 0.559) 0.559 3.212 ( 0.000 0.000 -3.156) 3.156 3.212 ( -0.000 -0.000 -3.156) 3.156 3.212 ( 0.000 -0.000 3.156) 3.156 3.212 ( 0.000 -0.000 3.156) 3.156 3.601 ( 0.000 0.000 -0.096) 0.096 3.601 ( 0.000 -0.000 -0.096) 0.096 3.601 ( 0.000 0.000 0.096) 0.096 3.601 ( 0.000 -0.000 0.096) 0.096 3.608 ( -0.000 0.000 -2.248) 2.248 3.608 ( 0.000 0.000 2.248) 2.248 4.296 ( 0.000 0.000 -0.495) 0.495 4.296 ( 0.000 0.000 0.495) 0.495 4.406 ( 0.000 0.000 -1.049) 1.049 4.406 ( 0.000 -0.000 -1.049) 1.049 4.406 ( 0.000 -0.000 1.049) 1.049 4.406 ( 0.000 0.000 1.049) 1.049 4.808 ( 0.000 -0.000 -1.583) 1.583 4.808 ( 0.000 0.000 -1.583) 1.583 4.808 ( 0.000 0.000 1.583) 1.583 4.808 ( 0.000 -0.000 1.583) 1.583 5.869 ( -0.000 0.000 -0.200) 0.200 5.869 ( 0.000 0.000 0.200) 0.200 6.224 ( 0.000 -0.000 -0.346) 0.346 6.224 ( 0.000 0.000 0.346) 0.346 8.925 ( -0.000 0.000 -1.282) 1.282 8.925 ( 0.000 0.000 1.282) 1.282 12.456 ( 0.000 -0.000 -0.081) 0.081 12.456 ( 0.000 -0.000 0.081) 0.081 12.456 ( 0.000 0.000 -0.081) 0.081 12.456 ( 0.000 -0.000 0.081) 0.081 12.823 ( 0.000 0.000 -0.972) 0.972 12.823 ( -0.000 0.000 -0.972) 0.972 12.823 ( 0.000 0.000 0.972) 0.972 12.823 ( 0.000 0.000 0.972) 0.972 13.281 ( -0.000 -0.000 -1.043) 1.043 13.281 ( 0.000 0.000 1.043) 1.043 ======================= Grid point 184 (33/43) ======================= q-point: ( 0.11 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 1.25e-05 1.25e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.354 ( -0.380 0.365 -3.945) 3.980 0.354 ( 0.126 -0.511 3.945) 3.980 0.582 ( 5.831 0.839 -10.557) 12.090 0.582 ( 3.643 4.631 10.557) 12.090 0.623 ( 11.618 5.385 -6.582) 14.397 0.623 ( 10.472 7.369 6.582) 14.397 0.902 ( 20.474 12.972 -5.226) 24.795 0.902 ( 21.471 11.246 5.226) 24.795 1.340 ( 3.394 0.124 -2.018) 3.951 1.340 ( 1.805 2.877 2.018) 3.951 1.375 ( 2.792 2.727 -1.768) 4.285 1.375 ( 3.758 1.055 1.768) 4.285 1.861 ( 4.726 -1.383 0.259) 4.931 1.861 ( 1.165 4.784 -0.259) 4.931 1.917 ( 4.345 3.237 -1.364) 5.588 1.917 ( 4.976 2.145 1.364) 5.588 2.506 ( -2.585 -2.134 -3.168) 4.612 2.506 ( -3.141 -1.171 3.168) 4.612 2.862 ( 0.993 -0.547 -0.888) 1.440 2.862 ( 0.022 1.133 0.888) 1.440 2.888 ( -0.846 0.302 -2.212) 2.388 2.888 ( -0.161 -0.884 2.212) 2.388 3.072 ( 1.552 0.288 -0.837) 1.787 3.072 ( 1.025 1.200 0.837) 1.787 3.212 ( -0.925 0.581 -3.027) 3.218 3.212 ( 0.041 -1.092 3.027) 3.218 3.266 ( 4.212 2.512 -2.731) 5.614 3.266 ( 4.282 2.392 2.731) 5.614 3.467 ( -4.761 -3.395 -0.586) 5.877 3.467 ( -5.321 -2.425 0.586) 5.877 3.597 ( 0.224 -0.382 -0.582) 0.731 3.597 ( -0.219 0.385 0.582) 0.731 3.725 ( 4.987 2.173 -0.955) 5.523 3.725 ( 4.375 3.232 0.955) 5.523 4.283 ( -0.933 -0.784 -0.537) 1.332 4.283 ( -1.145 -0.416 0.537) 1.332 4.407 ( 0.883 -0.677 -0.448) 1.199 4.407 ( -0.145 1.103 0.448) 1.199 4.433 ( 1.676 0.810 -0.965) 2.097 4.433 ( 1.540 1.046 0.965) 2.097 4.797 ( 0.592 -1.863 -1.316) 2.356 4.797 ( -1.317 1.444 1.316) 2.356 4.856 ( 3.654 -0.408 -0.927) 3.791 4.856 ( 1.474 3.368 0.927) 3.791 5.799 ( -5.469 -3.147 -0.750) 6.354 5.799 ( -5.460 -3.162 0.750) 6.354 6.209 ( -1.057 -0.729 -0.184) 1.297 6.209 ( -1.159 -0.551 0.184) 1.297 8.887 ( -2.898 -1.586 -1.009) 3.454 8.887 ( -2.823 -1.716 1.009) 3.454 12.509 ( 4.875 1.765 0.025) 5.185 12.509 ( 3.966 3.339 -0.025) 5.185 12.586 ( 7.866 5.305 -3.487) 10.108 12.586 ( 8.527 4.159 3.487) 10.108 12.844 ( 1.471 1.905 -1.143) 2.664 12.844 ( 2.385 0.321 1.143) 2.664 12.875 ( 4.466 1.266 -1.160) 4.784 12.875 ( 3.329 3.234 1.160) 4.784 13.285 ( 0.328 0.173 -0.976) 1.044 13.285 ( 0.314 0.197 0.976) 1.044 ======================= Grid point 186 (34/43) ======================= q-point: ( 0.22 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 1.25e-05 1.25e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.390 ( 4.955 0.753 -3.075) 5.880 0.390 ( 3.129 3.915 3.075) 5.880 0.695 ( 7.872 1.128 -6.432) 10.228 0.695 ( 4.913 6.254 6.432) 10.228 0.898 ( 11.590 4.685 -3.490) 12.979 0.898 ( 9.852 7.694 3.490) 12.979 1.253 ( 5.362 1.755 -0.962) 5.723 1.253 ( 4.201 3.767 0.962) 5.723 1.453 ( 4.461 2.516 -1.398) 5.309 1.453 ( 4.410 2.605 1.398) 5.309 1.544 ( 15.599 9.105 -0.559) 18.070 1.544 ( 15.685 8.956 0.559) 18.070 1.927 ( 0.272 1.613 -2.684) 3.143 1.927 ( 1.532 -0.571 2.684) 3.143 1.988 ( 4.344 0.080 -1.156) 4.496 1.988 ( 2.241 3.722 1.156) 4.496 2.498 ( 3.081 -0.239 -1.426) 3.404 2.498 ( 1.333 2.788 1.426) 3.404 2.822 ( -4.748 -1.999 -1.137) 5.276 2.822 ( -4.105 -3.113 1.137) 5.276 2.843 ( -1.052 -4.814 -1.894) 5.279 2.843 ( -4.695 1.496 1.894) 5.279 3.071 ( -0.740 -0.758 -1.482) 1.821 3.071 ( -1.027 -0.261 1.482) 1.821 3.170 ( -1.408 -2.647 -0.938) 3.142 3.170 ( -2.997 0.105 0.938) 3.142 3.351 ( 2.163 1.334 -2.928) 3.877 3.351 ( 2.237 1.206 2.928) 3.877 3.431 ( 1.935 -0.429 -0.648) 2.085 3.431 ( 0.596 1.890 0.648) 2.085 3.624 ( 2.515 1.785 -1.496) 3.428 3.624 ( 2.803 1.286 1.496) 3.428 3.821 ( 4.658 1.235 -0.449) 4.840 3.821 ( 3.399 3.416 0.449) 4.840 4.253 ( -1.139 -1.438 -0.698) 1.962 4.253 ( -1.814 -0.267 0.698) 1.962 4.416 ( 0.237 0.780 -0.592) 1.008 4.416 ( 0.794 -0.185 0.592) 1.008 4.464 ( 0.982 -0.255 -0.930) 1.377 4.464 ( 0.270 0.978 0.930) 1.377 4.803 ( 1.458 0.278 -1.395) 2.037 4.803 ( 0.970 1.123 1.395) 2.037 4.889 ( 1.147 -1.658 -1.949) 2.804 4.889 ( -0.862 1.822 1.949) 2.804 5.642 ( -7.892 -4.603 -0.806) 9.172 5.642 ( -7.933 -4.533 0.806) 9.172 6.179 ( -1.629 -0.562 -0.247) 1.741 6.179 ( -1.301 -1.130 0.247) 1.741 8.811 ( -3.582 -2.022 -1.103) 4.258 8.811 ( -3.542 -2.091 1.103) 4.258 12.641 ( 6.881 3.140 -0.087) 7.564 12.641 ( 6.160 4.389 0.087) 7.564 12.755 ( 6.221 3.706 -2.774) 7.755 12.755 ( 6.320 3.535 2.774) 7.755 12.897 ( 2.276 1.714 -1.468) 3.206 12.897 ( 2.623 1.114 1.468) 3.206 12.985 ( 5.884 1.959 -1.805) 6.459 12.985 ( 4.638 4.116 1.805) 6.459 13.295 ( 0.578 0.269 -0.828) 1.045 13.295 ( 0.522 0.366 0.828) 1.045 ======================= Grid point 188 (35/43) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 1.25e-05 1.25e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( 9.631 2.596 -0.640) 9.996 0.541 ( 7.064 7.043 0.640) 9.996 0.858 ( 8.324 1.353 -2.227) 8.722 0.858 ( 5.334 6.532 2.227) 8.722 1.080 ( 5.771 2.015 -1.710) 6.347 1.080 ( 4.631 3.990 1.710) 6.347 1.270 ( -1.565 -0.543 -0.266) 1.678 1.270 ( -1.253 -1.084 0.266) 1.678 1.566 ( 4.915 2.805 -0.619) 5.693 1.566 ( 4.887 2.854 0.619) 5.693 1.795 ( 4.527 -0.590 -3.092) 5.514 1.795 ( 1.752 4.216 3.092) 5.514 1.870 ( -3.645 0.440 -3.900) 5.356 1.870 ( -1.441 -3.376 3.900) 5.356 2.184 ( 11.051 9.019 -1.923) 14.393 2.184 ( 13.336 5.061 1.923) 14.393 2.566 ( 3.354 -1.096 -1.200) 3.727 2.566 ( 0.728 3.453 1.200) 3.727 2.690 ( -6.849 -0.860 -2.118) 7.221 2.690 ( -4.170 -5.502 2.118) 7.221 2.768 ( -1.866 -3.652 -1.209) 4.275 2.768 ( -4.095 0.210 1.209) 4.275 3.051 ( -1.220 0.059 -1.535) 1.962 3.051 ( -0.559 -1.086 1.535) 1.962 3.156 ( 1.576 -0.396 -1.219) 2.032 3.156 ( 0.445 1.563 1.219) 2.032 3.369 ( -0.188 -0.011 -2.249) 2.257 3.369 ( -0.103 -0.158 2.249) 2.257 3.455 ( 1.496 -2.541 -0.625) 3.014 3.455 ( -1.453 2.566 0.625) 3.014 3.704 ( 3.235 2.736 -1.360) 4.450 3.704 ( 3.987 1.433 1.360) 4.450 3.929 ( 5.660 2.506 0.049) 6.191 3.929 ( 5.000 3.649 -0.049) 6.191 4.221 ( -0.705 -1.527 -0.738) 1.837 4.221 ( -1.675 0.153 0.738) 1.837 4.428 ( 1.124 -1.832 -0.837) 2.306 4.428 ( -1.025 1.889 0.837) 2.306 4.459 ( 0.058 -1.038 0.038) 1.040 4.459 ( -0.870 0.569 -0.038) 1.040 4.843 ( -0.509 2.372 -1.479) 2.841 4.843 ( 1.800 -1.627 1.479) 2.841 4.882 ( 2.050 -1.406 -1.386) 2.846 4.882 ( -0.192 2.479 1.386) 2.846 5.451 ( -8.207 -4.829 -0.375) 9.529 5.451 ( -8.285 -4.693 0.375) 9.529 6.146 ( -1.560 -0.398 -0.414) 1.663 6.146 ( -1.125 -1.152 0.414) 1.663 8.734 ( -2.854 -1.710 -1.163) 3.524 8.734 ( -2.908 -1.616 1.163) 3.524 12.782 ( 5.276 2.814 -0.205) 5.983 12.782 ( 5.075 3.162 0.205) 5.983 12.872 ( 3.862 2.173 -0.428) 4.452 12.872 ( 3.813 2.258 0.428) 4.452 12.954 ( 2.797 0.988 -0.999) 3.130 12.954 ( 2.254 1.928 0.999) 3.130 13.098 ( 4.626 1.611 -1.455) 5.110 13.098 ( 3.708 3.201 1.455) 5.110 13.309 ( 0.649 0.245 -0.798) 1.057 13.309 ( 0.537 0.440 0.798) 1.057 ======================= Grid point 190 (36/43) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 1.25e-05 1.25e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 6.248 2.442 -1.248) 6.823 0.721 ( 5.238 4.190 1.248) 6.823 0.956 ( 1.184 0.782 -0.837) 1.648 0.956 ( 1.270 0.634 0.837) 1.648 1.162 ( 2.484 0.836 -0.852) 2.756 1.162 ( 1.966 1.733 0.852) 2.756 1.229 ( -0.951 -1.777 0.150) 2.021 1.229 ( -2.015 0.065 -0.150) 2.021 1.639 ( 0.974 0.705 -1.088) 1.622 1.639 ( 1.098 0.491 1.088) 1.622 1.757 ( -2.039 -0.218 -3.401) 3.971 1.757 ( -1.208 -1.656 3.401) 3.971 1.881 ( 0.313 1.184 -1.809) 2.185 1.881 ( 1.182 -0.321 1.809) 2.185 2.418 ( 7.069 2.051 -0.802) 7.404 2.418 ( 5.311 5.097 0.802) 7.404 2.522 ( -2.129 -2.441 -2.300) 3.973 2.522 ( -3.179 -0.623 2.300) 3.973 2.662 ( 1.039 -0.489 -0.637) 1.313 2.662 ( 0.096 1.144 0.637) 1.313 2.715 ( -0.866 -1.667 -0.022) 1.879 2.715 ( -1.877 0.084 0.022) 1.879 3.033 ( -0.769 0.176 -1.564) 1.751 3.033 ( -0.232 -0.754 1.564) 1.751 3.193 ( 1.642 0.509 -1.158) 2.073 3.193 ( 1.262 1.167 1.158) 2.073 3.362 ( -0.537 0.305 -1.767) 1.871 3.362 ( -0.004 -0.617 1.767) 1.871 3.435 ( -0.322 -1.914 -0.486) 2.001 3.435 ( -1.819 0.678 0.486) 2.001 3.767 ( 1.615 0.820 -0.517) 1.883 3.767 ( 1.518 0.988 0.517) 1.884 4.036 ( 3.064 1.666 -0.765) 3.570 4.036 ( 2.974 1.821 0.765) 3.570 4.202 ( -0.229 -0.605 -0.371) 0.746 4.202 ( -0.638 0.104 0.371) 0.746 4.404 ( -0.112 -2.548 -0.681) 2.640 4.404 ( -2.263 1.177 0.681) 2.640 4.470 ( 0.326 1.055 -0.623) 1.268 4.470 ( 1.076 -0.245 0.623) 1.268 4.820 ( -1.604 0.334 -0.962) 1.900 4.820 ( -0.512 -1.556 0.962) 1.900 4.943 ( 2.455 1.428 -1.102) 3.047 4.943 ( 2.464 1.412 1.102) 3.047 5.293 ( -4.486 -2.685 -0.468) 5.249 5.293 ( -4.569 -2.543 0.468) 5.249 6.123 ( -0.729 -0.040 -0.253) 0.773 6.123 ( -0.399 -0.612 0.253) 0.773 8.687 ( -1.055 -0.718 -1.120) 1.698 8.687 ( -1.149 -0.554 1.120) 1.698 12.860 ( 1.604 0.910 -0.045) 1.845 12.860 ( 1.591 0.934 0.045) 1.845 12.932 ( 1.644 0.364 -1.452) 2.223 12.932 ( 1.137 1.241 1.452) 2.223 13.003 ( 1.513 0.414 -1.088) 1.908 13.003 ( 1.115 1.103 1.088) 1.908 13.165 ( 1.563 0.877 -0.710) 1.928 13.165 ( 1.541 0.916 0.710) 1.928 13.320 ( 0.379 0.016 -1.016) 1.085 13.320 ( 0.203 0.320 1.016) 1.085 ======================= Grid point 202 (37/43) ======================= q-point: ( 0.11 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 1.25e-05 1.25e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.361 ( 0.452 0.783 -4.900) 4.982 0.386 ( 2.417 4.186 3.154) 5.772 0.635 ( 2.937 5.088 -7.311) 9.379 0.705 ( 3.807 6.594 6.744) 10.171 0.795 ( 6.028 10.441 -3.459) 12.542 0.823 ( 6.882 11.920 4.668) 14.534 1.201 ( 5.328 9.229 -1.041) 10.707 1.216 ( 7.225 12.513 1.470) 14.524 1.406 ( 1.939 3.359 -0.688) 3.939 1.435 ( 2.826 4.894 0.503) 5.674 1.465 ( 5.945 10.297 -0.485) 11.900 1.466 ( 8.781 15.210 -0.261) 17.565 1.871 ( 1.502 2.602 0.628) 3.069 1.929 ( 0.287 0.497 3.077) 3.130 1.985 ( 1.732 3.000 -1.912) 3.957 1.986 ( 1.887 3.269 -0.781) 3.855 2.466 ( -0.353 -0.612 -1.739) 1.877 2.504 ( 1.030 1.784 0.824) 2.219 2.810 ( -2.830 -4.902 2.257) 6.094 2.821 ( -1.530 -2.649 -2.148) 3.738 2.908 ( 0.570 0.987 1.252) 1.693 2.924 ( 0.699 1.210 -0.921) 1.674 3.048 ( -2.046 -3.543 0.934) 4.197 3.058 ( -0.748 -1.296 -0.608) 1.615 3.208 ( -0.475 -0.824 1.142) 1.486 3.229 ( -1.216 -2.107 -0.853) 2.578 3.254 ( 0.357 0.619 -2.010) 2.134 3.309 ( -0.131 -0.227 1.280) 1.307 3.418 ( -0.136 -0.236 -1.573) 1.597 3.432 ( -0.648 -1.122 1.388) 1.899 3.623 ( 2.319 4.016 -0.837) 4.712 3.627 ( 1.969 3.410 1.108) 4.090 3.786 ( 2.163 3.746 -0.495) 4.354 3.815 ( 2.762 4.784 0.747) 5.575 4.258 ( -0.898 -1.555 -0.523) 1.871 4.272 ( -0.342 -0.593 0.721) 0.994 4.388 ( -0.304 -0.526 0.570) 0.833 4.406 ( -0.787 -1.363 -0.439) 1.634 4.463 ( 1.520 2.633 -0.130) 3.043 4.479 ( 1.111 1.925 0.181) 2.230 4.787 ( 0.437 0.758 -1.677) 1.892 4.819 ( 0.053 0.091 1.135) 1.140 4.854 ( 0.354 0.613 -2.232) 2.342 4.907 ( 0.753 1.305 2.254) 2.711 5.689 ( -4.329 -7.498 -0.898) 8.705 5.689 ( -4.283 -7.419 0.937) 8.618 6.185 ( -0.932 -1.614 0.143) 1.869 6.191 ( -0.710 -1.229 -0.146) 1.427 8.832 ( -2.010 -3.481 1.044) 4.153 8.834 ( -2.030 -3.517 -1.074) 4.200 12.592 ( 3.546 6.141 0.020) 7.091 12.612 ( 3.739 6.475 0.039) 7.477 12.711 ( 4.109 7.116 3.246) 8.835 12.717 ( 3.881 6.723 -3.358) 8.458 12.879 ( 1.623 2.812 1.777) 3.702 12.895 ( 1.388 2.404 -0.588) 2.838 12.929 ( 2.600 4.503 -2.414) 5.733 12.966 ( 3.113 5.393 1.174) 6.337 13.291 ( 0.271 0.469 -0.837) 0.997 13.292 ( 0.311 0.539 0.881) 1.078 ======================= Grid point 204 (38/43) ======================= q-point: ( 0.22 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 1.25e-05 1.25e-05 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.433 ( 5.694 4.183 -1.983) 7.339 0.521 ( 5.255 8.646 0.447) 10.128 0.770 ( 5.569 5.686 -2.797) 8.436 0.855 ( 4.344 8.952 3.087) 10.418 0.984 ( 6.687 4.079 -1.295) 7.939 1.027 ( 5.863 4.698 1.608) 7.683 1.276 ( 0.355 0.795 -0.275) 0.913 1.297 ( -0.906 0.415 0.540) 1.134 1.503 ( 4.927 4.448 0.609) 6.666 1.538 ( 3.809 4.617 -0.821) 6.042 1.734 ( 4.800 7.927 -1.132) 9.336 1.775 ( 7.602 7.760 1.635) 10.985 1.879 ( -3.430 -1.709 4.236) 5.712 1.963 ( -4.268 -0.344 -3.728) 5.677 2.025 ( 10.617 7.855 0.488) 13.216 2.095 ( 7.632 5.534 -1.541) 9.552 2.498 ( 2.892 0.718 -0.125) 2.983 2.569 ( 2.314 3.413 0.123) 4.126 2.698 ( -3.483 -5.255 2.396) 6.745 2.764 ( -2.140 -2.862 -2.318) 4.259 2.860 ( -8.608 2.343 -1.394) 9.029 2.882 ( -5.751 1.833 1.063) 6.129 3.018 ( 2.619 -3.432 0.330) 4.330 3.046 ( 1.039 -1.717 -0.286) 2.027 3.140 ( -2.300 -1.048 -0.200) 2.535 3.180 ( -1.485 -0.847 0.254) 1.729 3.294 ( 4.663 -4.763 -1.202) 6.773 3.332 ( 2.983 -2.428 1.323) 4.067 3.397 ( -0.890 -1.752 -0.493) 2.026 3.416 ( 1.089 -2.971 0.479) 3.201 3.717 ( 1.720 6.708 1.198) 7.027 3.733 ( 2.435 6.975 -1.046) 7.462 3.876 ( 3.778 4.068 0.092) 5.552 3.905 ( 2.587 4.450 0.073) 5.148 4.232 ( -0.828 0.050 -0.403) 0.922 4.263 ( -1.122 1.576 0.851) 2.113 4.379 ( 0.556 -2.705 -0.353) 2.784 4.395 ( 1.879 -1.096 0.090) 2.177 4.493 ( -1.228 1.028 0.730) 1.760 4.505 ( -0.356 2.801 -0.488) 2.865 4.804 ( 0.521 -0.175 -0.082) 0.555 4.832 ( 1.859 -0.972 -0.179) 2.106 4.867 ( 0.365 1.721 -2.321) 2.913 4.912 ( -0.623 0.729 2.082) 2.293 5.517 ( -6.440 -7.634 -0.306) 9.993 5.520 ( -6.372 -7.388 0.373) 9.764 6.150 ( -1.059 -1.640 0.414) 1.996 6.163 ( -1.158 -1.067 -0.408) 1.627 8.760 ( -2.527 -2.870 -1.053) 3.966 8.760 ( -2.448 -2.764 1.057) 3.841 12.729 ( 4.940 5.427 -0.091) 7.339 12.747 ( 4.270 5.734 -0.067) 7.149 12.839 ( 3.629 4.680 -0.780) 5.973 12.843 ( 3.835 4.737 0.795) 6.146 12.937 ( 1.217 2.666 0.396) 2.957 12.944 ( 1.801 2.778 0.697) 3.383 13.029 ( 4.412 2.253 -2.004) 5.344 13.073 ( 3.370 4.147 0.849) 5.411 13.302 ( 0.453 0.469 -0.623) 0.902 13.305 ( 0.465 0.595 0.778) 1.084 ======================= Grid point 206 (39/43) ======================= q-point: ( 0.33 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 1.25e-05 1.25e-05 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( 8.406 5.448 0.733) 10.044 0.705 ( 5.023 8.284 -0.778) 9.719 0.898 ( 3.481 2.162 0.373) 4.115 0.993 ( 1.794 5.887 0.047) 6.154 1.100 ( 4.031 0.419 -0.461) 4.078 1.113 ( 2.438 -0.772 0.160) 2.563 1.262 ( -1.694 0.927 0.231) 1.944 1.278 ( -1.260 1.240 -0.028) 1.767 1.624 ( 2.098 3.151 -0.425) 3.809 1.638 ( 2.748 3.962 0.225) 4.827 1.748 ( -1.523 -2.943 1.839) 3.790 1.779 ( -2.022 -3.758 -0.746) 4.332 1.896 ( -1.192 3.850 0.940) 4.139 1.911 ( -1.170 2.494 -1.117) 2.973 2.284 ( 9.900 4.205 0.275) 10.760 2.335 ( 9.482 4.286 -0.811) 10.437 2.521 ( 0.067 -0.956 -1.506) 1.785 2.591 ( -2.760 -0.647 1.534) 3.223 2.641 ( 0.196 0.387 1.912) 1.960 2.698 ( -2.582 1.184 -2.275) 3.639 2.756 ( -5.052 1.487 0.000) 5.266 2.800 ( -5.341 2.540 -0.031) 5.914 3.020 ( 0.628 -1.596 0.897) 1.936 3.040 ( -0.069 -1.366 -0.952) 1.667 3.143 ( 2.920 -1.281 -0.535) 3.234 3.176 ( 1.487 -0.341 0.511) 1.608 3.305 ( 4.622 -8.705 -0.875) 9.895 3.339 ( 1.643 -3.987 1.300) 4.504 3.373 ( -0.385 -0.536 -1.147) 1.324 3.397 ( 0.705 -4.030 0.865) 4.182 3.803 ( 0.055 6.868 0.807) 6.916 3.819 ( 0.017 6.203 -0.789) 6.253 3.977 ( 3.579 1.621 0.703) 3.991 3.982 ( 2.598 1.026 -0.624) 2.862 4.243 ( -0.477 4.367 -0.040) 4.393 4.269 ( -1.787 4.777 0.439) 5.119 4.373 ( 1.277 -1.991 -0.403) 2.399 4.427 ( 2.430 -0.528 0.273) 2.502 4.461 ( -2.731 0.237 0.694) 2.828 4.507 ( -1.949 2.084 -0.849) 2.977 4.798 ( 0.010 -2.705 0.960) 2.870 4.821 ( 0.207 -2.425 -1.078) 2.662 4.925 ( 1.774 3.338 -0.904) 3.887 4.935 ( 1.762 3.107 0.941) 3.694 5.335 ( -5.687 -6.438 0.194) 8.593 5.343 ( -5.650 -6.007 -0.125) 8.247 6.121 ( -0.574 -1.213 0.367) 1.391 6.134 ( -0.937 -0.785 -0.360) 1.275 8.699 ( -1.628 -1.641 -1.021) 2.527 8.702 ( -1.638 -1.532 1.042) 2.473 12.847 ( 2.877 3.629 -0.117) 4.633 12.852 ( 2.100 3.699 -0.264) 4.261 12.924 ( 1.084 2.683 -0.829) 3.010 12.929 ( 1.877 3.382 0.751) 3.940 12.983 ( 1.685 1.862 -0.386) 2.540 12.999 ( 1.247 2.264 1.480) 2.978 13.112 ( 3.675 -0.103 -0.816) 3.766 13.152 ( 2.180 1.777 -0.194) 2.819 13.314 ( 0.389 0.335 -0.547) 0.750 13.318 ( 0.395 0.475 0.886) 1.080 ======================= Grid point 208 (40/43) ======================= q-point: ( 0.44 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 1.25e-05 1.25e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( -0.570 0.987 -0.493) 1.242 0.794 ( -1.281 2.219 1.698) 3.074 0.926 ( 0.227 -0.393 1.948) 2.000 1.031 ( -2.104 3.644 -2.597) 4.945 1.125 ( 1.738 -3.010 0.233) 3.483 1.125 ( 1.657 -2.870 -0.080) 3.315 1.268 ( -1.677 2.905 0.137) 3.358 1.272 ( -1.603 2.777 -0.086) 3.208 1.631 ( 0.408 -0.707 -0.980) 1.276 1.683 ( -1.841 3.189 0.315) 3.695 1.735 ( -0.020 0.035 3.931) 3.931 1.736 ( 1.202 -2.081 -3.439) 4.196 1.904 ( -1.547 2.679 0.839) 3.205 1.916 ( -1.265 2.191 -0.093) 2.532 2.397 ( 2.248 -3.894 0.023) 4.496 2.410 ( 2.138 -3.703 -1.584) 4.560 2.542 ( -1.590 2.754 1.794) 3.652 2.560 ( -1.853 3.210 -0.879) 3.809 2.665 ( 0.075 -0.130 1.369) 1.377 2.667 ( -0.600 1.040 -1.219) 1.711 2.712 ( -1.462 2.533 0.595) 2.985 2.768 ( -1.752 3.034 -0.716) 3.576 3.020 ( 0.330 -0.571 1.088) 1.272 3.027 ( 0.628 -1.087 -1.437) 1.908 3.175 ( 1.694 -2.933 -1.287) 3.623 3.189 ( 0.690 -1.195 0.678) 1.537 3.309 ( 5.822 -10.085 -0.287) 11.648 3.315 ( 3.029 -5.246 1.233) 6.182 3.369 ( -0.279 0.483 -1.287) 1.403 3.378 ( 0.582 -1.008 1.074) 1.584 3.840 ( -3.023 5.236 0.186) 6.049 3.853 ( -2.942 5.095 -0.279) 5.890 4.009 ( 1.188 -2.057 -0.741) 2.488 4.014 ( 1.244 -2.155 0.977) 2.673 4.278 ( -3.156 5.466 0.440) 6.326 4.279 ( -3.289 5.697 -0.182) 6.580 4.373 ( 0.388 -0.671 -0.707) 1.049 4.431 ( -0.764 1.323 0.637) 1.655 4.452 ( 0.600 -1.039 0.671) 1.375 4.495 ( -0.502 0.869 -0.974) 1.399 4.776 ( 1.244 -2.155 0.840) 2.626 4.811 ( 0.678 -1.174 -0.906) 1.631 4.966 ( -0.760 1.317 0.901) 1.768 4.985 ( -1.099 1.904 -0.760) 2.326 5.238 ( 1.372 -2.376 0.059) 2.744 5.250 ( 1.082 -1.874 -0.022) 2.164 6.109 ( 0.321 -0.556 0.213) 0.676 6.121 ( 0.118 -0.205 -0.208) 0.315 8.677 ( 0.179 -0.311 -0.945) 1.011 8.679 ( 0.132 -0.228 0.970) 1.005 12.889 ( -0.962 1.667 -0.166) 1.932 12.889 ( -1.190 2.061 -0.011) 2.380 12.944 ( -0.559 0.968 -1.814) 2.131 12.963 ( -0.948 1.642 1.393) 2.352 13.012 ( -0.254 0.440 -0.550) 0.748 13.022 ( -0.489 0.846 1.671) 1.936 13.144 ( 1.224 -2.120 0.005) 2.448 13.180 ( 0.126 -0.218 -1.021) 1.051 13.320 ( -0.026 0.046 -0.604) 0.606 13.325 ( -0.088 0.152 1.064) 1.078 ======================= Grid point 224 (41/43) ======================= q-point: ( 0.22 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 1.25e-05 1.25e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 5.079 8.796 0.661) 10.179 0.705 ( 5.230 9.058 -0.955) 10.503 0.881 ( 2.656 4.600 0.394) 5.326 1.007 ( 2.893 5.011 0.377) 5.799 1.063 ( 2.247 3.893 -0.339) 4.508 1.083 ( 0.574 0.993 -0.082) 1.150 1.286 ( -0.215 -0.373 0.434) 0.611 1.289 ( 0.415 0.720 -0.400) 0.922 1.626 ( 3.954 6.848 0.427) 7.919 1.627 ( 2.041 3.534 -1.113) 4.230 1.751 ( -2.249 -3.895 2.731) 5.262 1.776 ( -1.732 -3.000 1.281) 3.694 1.940 ( 2.262 3.917 -1.878) 4.898 1.946 ( -0.124 -0.215 -0.405) 0.475 2.224 ( 4.351 7.537 -1.813) 8.889 2.235 ( 4.854 8.408 1.150) 9.776 2.513 ( 0.674 1.167 -1.349) 1.907 2.606 ( -0.133 -0.230 1.512) 1.536 2.646 ( 0.159 0.275 2.288) 2.310 2.727 ( -0.382 -0.662 -2.443) 2.560 2.886 ( -1.122 -1.944 -0.124) 2.248 2.896 ( -0.557 -0.965 -0.434) 1.196 2.960 ( -0.651 -1.128 -0.943) 1.608 3.009 ( -1.082 -1.873 0.742) 2.287 3.101 ( -1.472 -2.550 0.912) 3.082 3.127 ( -1.172 -2.031 -0.794) 2.476 3.231 ( -1.467 -2.541 -0.536) 2.983 3.278 ( -1.352 -2.342 0.696) 2.792 3.375 ( -0.245 -0.425 1.466) 1.546 3.377 ( -0.289 -0.500 -1.356) 1.474 3.840 ( 3.018 5.227 1.265) 6.167 3.848 ( 2.509 4.346 -1.254) 5.172 3.960 ( 2.179 3.775 0.954) 4.462 3.974 ( 1.257 2.177 -0.831) 2.647 4.277 ( 2.418 4.187 0.096) 4.836 4.317 ( 1.940 3.360 0.576) 3.922 4.340 ( -0.366 -0.634 -0.024) 0.733 4.394 ( 0.557 0.965 -0.239) 1.140 4.489 ( -0.846 -1.465 0.930) 1.930 4.543 ( 0.281 0.486 -0.954) 1.107 4.789 ( -0.611 -1.058 -0.987) 1.571 4.793 ( -1.221 -2.115 0.641) 2.525 4.929 ( 2.146 3.718 -1.833) 4.668 4.937 ( 1.198 2.076 1.868) 3.039 5.353 ( -4.816 -8.342 0.344) 9.639 5.362 ( -4.656 -8.064 -0.235) 9.314 6.119 ( -0.755 -1.308 0.421) 1.568 6.138 ( -0.755 -1.308 -0.411) 1.565 8.706 ( -1.333 -2.309 -0.920) 2.821 8.709 ( -1.294 -2.241 0.949) 2.756 12.838 ( 2.912 5.044 -0.296) 5.831 12.854 ( 2.761 4.782 -0.390) 5.536 12.928 ( 2.051 3.552 0.234) 4.108 12.932 ( 2.472 4.282 -0.090) 4.945 12.988 ( 1.266 2.193 -0.054) 2.533 12.999 ( 1.485 2.571 2.146) 3.664 13.067 ( 0.848 1.469 -2.045) 2.657 13.139 ( 1.372 2.376 0.070) 2.744 13.313 ( 0.312 0.540 -0.273) 0.681 13.317 ( 0.323 0.560 0.644) 0.913 ======================= Grid point 226 (42/43) ======================= q-point: ( 0.33 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 1.25e-05 1.25e-05 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( 4.957 6.966 1.369) 8.659 0.834 ( 0.504 3.866 0.243) 3.906 0.931 ( 0.110 0.927 2.243) 2.429 1.065 ( 1.477 0.960 -0.520) 1.837 1.079 ( 0.359 -1.877 -0.289) 1.933 1.098 ( -0.613 0.375 -1.096) 1.311 1.305 ( 0.063 1.998 -0.144) 2.004 1.310 ( 0.229 2.114 -0.459) 2.175 1.619 ( -1.155 -2.445 -0.856) 2.836 1.684 ( -0.184 -4.621 -2.612) 5.311 1.746 ( 0.257 4.622 1.894) 5.002 1.753 ( 0.757 3.401 2.040) 4.038 1.961 ( -0.501 3.086 1.997) 3.709 1.984 ( -2.013 4.634 -2.016) 5.439 2.308 ( 3.118 -2.815 0.690) 4.257 2.322 ( 2.537 -2.819 -1.681) 4.149 2.589 ( 1.539 4.736 0.035) 4.980 2.595 ( 0.623 2.884 0.698) 3.032 2.670 ( 0.330 2.098 1.595) 2.656 2.720 ( -1.995 0.905 -1.997) 2.964 2.796 ( -5.847 2.176 0.276) 6.245 2.838 ( -4.834 0.935 -0.502) 4.949 2.957 ( 3.376 -5.883 -0.151) 6.785 2.996 ( 2.276 -3.457 0.239) 4.146 3.088 ( 4.079 -5.803 0.273) 7.098 3.107 ( 1.246 -3.215 -0.535) 3.490 3.184 ( -0.561 -2.100 -0.092) 2.176 3.242 ( 0.329 -3.013 0.038) 3.031 3.378 ( 0.025 0.544 0.626) 0.830 3.379 ( -0.002 0.497 -0.464) 0.680 3.903 ( 0.311 1.951 -1.177) 2.300 3.913 ( 0.673 2.593 1.143) 2.912 4.006 ( -0.007 2.540 -0.826) 2.671 4.013 ( -0.183 2.918 0.845) 3.044 4.341 ( 0.335 2.940 0.424) 2.990 4.369 ( 0.927 2.786 0.133) 2.939 4.375 ( 0.001 4.443 -0.077) 4.444 4.420 ( 1.184 -0.522 0.315) 1.331 4.449 ( -0.920 -1.316 0.579) 1.708 4.519 ( -1.950 -0.929 -0.977) 2.371 4.755 ( -0.707 -0.993 0.377) 1.276 4.781 ( 0.839 -1.526 -0.843) 1.935 4.991 ( 1.017 3.680 1.249) 4.017 5.009 ( 1.907 4.223 -0.951) 4.731 5.206 ( -2.796 -6.312 0.463) 6.919 5.221 ( -2.429 -6.097 -0.406) 6.575 6.102 ( -0.127 -0.534 0.225) 0.593 6.116 ( -0.314 -0.934 -0.223) 1.011 8.674 ( -0.478 -0.857 -0.594) 1.147 8.677 ( -0.475 -0.930 0.638) 1.224 12.913 ( 0.894 2.652 -0.527) 2.848 12.930 ( 0.643 4.080 -0.488) 4.159 12.971 ( -0.351 1.899 -0.948) 2.152 12.992 ( 0.109 2.595 1.063) 2.806 13.021 ( 0.224 1.747 0.049) 1.762 13.035 ( 0.289 1.245 1.991) 2.366 13.089 ( 2.111 -2.202 -0.871) 3.172 13.167 ( 0.696 -0.174 -0.801) 1.075 13.321 ( 0.096 0.353 -0.118) 0.384 13.325 ( 0.171 0.220 0.597) 0.658 ======================= Grid point 244 (43/43) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 1.25e-05 1.25e-05 Number of triplets: 43 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( -1.203 -2.084 0.981) 2.599 0.851 ( 1.203 2.084 0.981) 2.599 0.932 ( -0.000 -0.000 3.699) 3.699 1.058 ( -0.039 -0.067 -0.181) 0.197 1.058 ( 0.039 0.067 -0.181) 0.197 1.117 ( -0.000 -0.000 -1.763) 1.763 1.321 ( -0.000 -0.000 0.463) 0.463 1.341 ( -0.000 -0.000 -2.063) 2.063 1.606 ( -0.987 -1.710 -1.286) 2.356 1.606 ( 0.987 1.710 -1.286) 2.356 1.801 ( -0.163 -0.283 1.035) 1.085 1.801 ( 0.163 0.283 1.035) 1.085 2.004 ( -0.000 -0.000 3.552) 3.552 2.053 ( -0.000 -0.000 -3.430) 3.430 2.264 ( -0.456 -0.790 -0.028) 0.913 2.264 ( 0.456 0.790 -0.028) 0.913 2.642 ( -0.687 -1.190 0.901) 1.644 2.642 ( 0.687 1.190 0.901) 1.644 2.726 ( -0.681 -1.180 -1.425) 1.972 2.726 ( 0.681 1.180 -1.425) 1.972 2.855 ( 0.000 0.000 -1.286) 1.286 2.858 ( -0.000 -0.000 1.873) 1.873 2.860 ( -1.787 -3.095 0.345) 3.590 2.860 ( 1.787 3.095 0.345) 3.590 3.063 ( -0.762 -1.319 -0.142) 1.530 3.063 ( 0.762 1.319 -0.142) 1.530 3.167 ( -0.000 -0.000 0.116) 0.116 3.217 ( -0.000 -0.000 -0.613) 0.613 3.385 ( -0.018 -0.031 0.103) 0.109 3.385 ( 0.018 0.031 0.103) 0.109 3.913 ( -0.000 -0.000 -1.649) 1.649 3.931 ( -0.000 -0.000 1.829) 1.829 4.051 ( -0.259 -0.449 -0.317) 0.608 4.051 ( 0.259 0.449 -0.317) 0.608 4.388 ( -1.317 -2.281 0.803) 2.754 4.388 ( 1.317 2.281 0.803) 2.754 4.419 ( -0.163 -0.282 -0.091) 0.337 4.419 ( 0.163 0.282 -0.091) 0.337 4.425 ( -0.000 -0.000 0.999) 0.999 4.503 ( -0.000 -0.000 -1.309) 1.309 4.758 ( -0.436 -0.755 -0.427) 0.971 4.758 ( 0.436 0.755 -0.427) 0.971 5.062 ( 0.000 0.000 1.776) 1.776 5.102 ( 0.000 0.000 -1.515) 1.515 5.108 ( -0.116 -0.201 0.102) 0.254 5.108 ( 0.116 0.201 0.102) 0.254 6.101 ( -0.211 -0.365 -0.003) 0.422 6.101 ( 0.211 0.365 -0.003) 0.422 8.666 ( -0.047 -0.081 0.026) 0.098 8.666 ( 0.047 0.081 0.026) 0.098 12.940 ( -0.000 -0.000 -0.949) 0.949 12.992 ( -0.054 -0.093 -0.503) 0.515 12.992 ( 0.054 0.093 -0.503) 0.515 13.022 ( 0.000 0.000 0.689) 0.689 13.042 ( -0.118 -0.204 0.270) 0.358 13.042 ( 0.118 0.204 0.270) 0.358 13.048 ( 0.000 0.000 1.270) 1.270 13.160 ( -0.000 -0.000 -1.008) 1.008 13.326 ( -0.057 -0.099 0.203) 0.233 13.326 ( 0.057 0.099 0.203) 0.233 =================== 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 3/19440 10.0 5.573 5.573 2.131 -0.000 -0.000 -0.000 3/19440 20.0 2.472 2.472 0.766 -0.000 -0.000 -0.000 3/19440 30.0 1.516 1.516 0.430 -0.000 -0.000 -0.000 3/19440 40.0 1.096 1.096 0.295 -0.000 -0.000 -0.000 3/19440 50.0 0.868 0.868 0.225 -0.000 -0.000 -0.000 3/19440 60.0 0.724 0.724 0.183 -0.000 -0.000 -0.000 3/19440 70.0 0.625 0.625 0.155 -0.000 -0.000 -0.000 3/19440 80.0 0.553 0.553 0.134 -0.000 -0.000 -0.000 3/19440 90.0 0.497 0.497 0.119 -0.000 -0.000 -0.000 3/19440 100.0 0.452 0.452 0.107 -0.000 -0.000 -0.000 3/19440 110.0 0.416 0.416 0.098 -0.000 -0.000 -0.000 3/19440 120.0 0.386 0.386 0.090 -0.000 -0.000 -0.000 3/19440 130.0 0.361 0.361 0.083 -0.000 -0.000 -0.000 3/19440 140.0 0.339 0.339 0.078 -0.000 -0.000 -0.000 3/19440 150.0 0.320 0.320 0.073 -0.000 -0.000 -0.000 3/19440 160.0 0.303 0.303 0.069 -0.000 -0.000 -0.000 3/19440 170.0 0.288 0.288 0.065 -0.000 -0.000 -0.000 3/19440 180.0 0.275 0.275 0.062 -0.000 -0.000 -0.000 3/19440 190.0 0.263 0.263 0.059 -0.000 -0.000 -0.000 3/19440 200.0 0.251 0.251 0.056 -0.000 -0.000 -0.000 3/19440 210.0 0.241 0.241 0.054 -0.000 -0.000 -0.000 3/19440 220.0 0.232 0.232 0.052 -0.000 -0.000 -0.000 3/19440 230.0 0.223 0.223 0.050 -0.000 -0.000 -0.000 3/19440 240.0 0.215 0.215 0.048 -0.000 -0.000 -0.000 3/19440 250.0 0.208 0.208 0.046 -0.000 -0.000 -0.000 3/19440 260.0 0.201 0.201 0.044 -0.000 -0.000 -0.000 3/19440 270.0 0.194 0.194 0.043 -0.000 -0.000 -0.000 3/19440 280.0 0.188 0.188 0.041 -0.000 -0.000 -0.000 3/19440 290.0 0.183 0.183 0.040 -0.000 -0.000 -0.000 3/19440 300.0 0.177 0.177 0.039 -0.000 -0.000 -0.000 3/19440 310.0 0.172 0.172 0.038 -0.000 -0.000 -0.000 3/19440 320.0 0.167 0.167 0.037 -0.000 -0.000 -0.000 3/19440 330.0 0.163 0.163 0.036 -0.000 -0.000 -0.000 3/19440 340.0 0.158 0.158 0.035 -0.000 -0.000 -0.000 3/19440 350.0 0.154 0.154 0.034 -0.000 -0.000 -0.000 3/19440 360.0 0.150 0.150 0.033 -0.000 -0.000 -0.000 3/19440 370.0 0.147 0.147 0.032 -0.000 -0.000 -0.000 3/19440 380.0 0.143 0.143 0.031 -0.000 -0.000 -0.000 3/19440 390.0 0.140 0.140 0.030 -0.000 -0.000 -0.000 3/19440 400.0 0.137 0.137 0.030 -0.000 -0.000 -0.000 3/19440 410.0 0.133 0.133 0.029 -0.000 -0.000 -0.000 3/19440 420.0 0.130 0.130 0.028 -0.000 -0.000 -0.000 3/19440 430.0 0.128 0.128 0.028 -0.000 -0.000 -0.000 3/19440 440.0 0.125 0.125 0.027 -0.000 -0.000 -0.000 3/19440 450.0 0.122 0.122 0.027 -0.000 -0.000 -0.000 3/19440 460.0 0.120 0.120 0.026 -0.000 -0.000 -0.000 3/19440 470.0 0.117 0.117 0.025 -0.000 -0.000 -0.000 3/19440 480.0 0.115 0.115 0.025 -0.000 -0.000 -0.000 3/19440 490.0 0.113 0.113 0.025 -0.000 -0.000 -0.000 3/19440 500.0 0.111 0.111 0.024 -0.000 -0.000 -0.000 3/19440 510.0 0.109 0.109 0.024 -0.000 -0.000 -0.000 3/19440 520.0 0.107 0.107 0.023 -0.000 -0.000 -0.000 3/19440 530.0 0.105 0.105 0.023 -0.000 -0.000 -0.000 3/19440 540.0 0.103 0.103 0.022 -0.000 -0.000 -0.000 3/19440 550.0 0.101 0.101 0.022 -0.000 -0.000 -0.000 3/19440 560.0 0.100 0.100 0.022 -0.000 -0.000 -0.000 3/19440 570.0 0.098 0.098 0.021 -0.000 -0.000 -0.000 3/19440 580.0 0.096 0.096 0.021 -0.000 -0.000 -0.000 3/19440 590.0 0.095 0.095 0.020 -0.000 -0.000 -0.000 3/19440 600.0 0.093 0.093 0.020 -0.000 -0.000 -0.000 3/19440 610.0 0.092 0.092 0.020 -0.000 -0.000 -0.000 3/19440 620.0 0.090 0.090 0.020 -0.000 -0.000 -0.000 3/19440 630.0 0.089 0.089 0.019 -0.000 -0.000 -0.000 3/19440 640.0 0.088 0.088 0.019 -0.000 -0.000 -0.000 3/19440 650.0 0.086 0.086 0.019 -0.000 -0.000 -0.000 3/19440 660.0 0.085 0.085 0.018 -0.000 -0.000 -0.000 3/19440 670.0 0.084 0.084 0.018 -0.000 -0.000 -0.000 3/19440 680.0 0.083 0.083 0.018 -0.000 -0.000 -0.000 3/19440 690.0 0.081 0.081 0.018 -0.000 -0.000 -0.000 3/19440 700.0 0.080 0.080 0.017 -0.000 -0.000 -0.000 3/19440 710.0 0.079 0.079 0.017 -0.000 -0.000 -0.000 3/19440 720.0 0.078 0.078 0.017 -0.000 -0.000 -0.000 3/19440 730.0 0.077 0.077 0.017 -0.000 -0.000 -0.000 3/19440 740.0 0.076 0.076 0.016 -0.000 -0.000 -0.000 3/19440 750.0 0.075 0.075 0.016 -0.000 -0.000 -0.000 3/19440 760.0 0.074 0.074 0.016 -0.000 -0.000 -0.000 3/19440 770.0 0.073 0.073 0.016 -0.000 -0.000 -0.000 3/19440 780.0 0.072 0.072 0.016 -0.000 -0.000 -0.000 3/19440 790.0 0.071 0.071 0.015 -0.000 -0.000 -0.000 3/19440 800.0 0.071 0.071 0.015 -0.000 -0.000 -0.000 3/19440 810.0 0.070 0.070 0.015 -0.000 -0.000 -0.000 3/19440 820.0 0.069 0.069 0.015 -0.000 -0.000 -0.000 3/19440 830.0 0.068 0.068 0.015 -0.000 -0.000 -0.000 3/19440 840.0 0.067 0.067 0.015 -0.000 -0.000 -0.000 3/19440 850.0 0.067 0.067 0.014 -0.000 -0.000 -0.000 3/19440 860.0 0.066 0.066 0.014 -0.000 -0.000 -0.000 3/19440 870.0 0.065 0.065 0.014 -0.000 -0.000 -0.000 3/19440 880.0 0.064 0.064 0.014 -0.000 -0.000 -0.000 3/19440 890.0 0.064 0.064 0.014 -0.000 -0.000 -0.000 3/19440 900.0 0.063 0.063 0.014 -0.000 -0.000 -0.000 3/19440 910.0 0.062 0.062 0.013 -0.000 -0.000 -0.000 3/19440 920.0 0.062 0.062 0.013 -0.000 -0.000 -0.000 3/19440 930.0 0.061 0.061 0.013 -0.000 -0.000 -0.000 3/19440 940.0 0.060 0.060 0.013 -0.000 -0.000 -0.000 3/19440 950.0 0.060 0.060 0.013 -0.000 -0.000 -0.000 3/19440 960.0 0.059 0.059 0.013 -0.000 -0.000 -0.000 3/19440 970.0 0.058 0.058 0.013 -0.000 -0.000 -0.000 3/19440 980.0 0.058 0.058 0.012 -0.000 -0.000 -0.000 3/19440 990.0 0.057 0.057 0.012 -0.000 -0.000 -0.000 3/19440 1000.0 0.057 0.057 0.012 -0.000 -0.000 -0.000 3/19440 Thermal conductivity related properties were written into "kappa-m994.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:57:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|