----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:11:33]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-31c (163) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.325384700472239 0.000000000000000 0.000000000000000 b -3.162692350236119 5.477943839318381 0.000000000000000 c 0.000000000000000 0.000000000000000 13.354556400000000 Atomic positions (fractional): *1 P 0.33333333333333 0.66666666666667 0.33373233563709 30.974 2 P 0.33333333333333 0.66666666666667 0.16626766436291 30.974 3 P 0.66666666666667 0.33333333333333 0.66626766436291 30.974 4 P 0.66666666666667 0.33333333333333 0.83373233563709 30.974 *5 Ga 0.00000000000000 0.00000000000000 0.75000000000000 69.723 6 Ga 0.00000000000000 0.00000000000000 0.25000000000000 69.723 *7 Se 0.69576060770879 0.01213477627582 0.87828494209405 78.960 8 Se 0.98786522372417 0.30423939229121 0.62171505790595 78.960 9 Se 0.98786522372417 0.68362583143296 0.87828494209405 78.960 10 Se 0.31637416856704 0.01213477627582 0.62171505790595 78.960 11 Se 0.01213477627582 0.31637416856704 0.12171505790595 78.960 12 Se 0.30423939229121 0.98786522372417 0.12171505790595 78.960 13 Se 0.68362583143296 0.69576060770879 0.12171505790595 78.960 14 Se 0.01213477627582 0.69576060770879 0.37828494209405 78.960 15 Se 0.30423939229121 0.31637416856704 0.37828494209405 78.960 16 Se 0.68362583143296 0.98786522372417 0.37828494209405 78.960 17 Se 0.69576060770879 0.68362583143296 0.62171505790595 78.960 18 Se 0.31637416856704 0.30423939229121 0.87828494209405 78.960 *19 Ag 0.66666666666667 0.33333333333333 0.25000000000000 107.868 20 Ag 0.33333333333333 0.66666666666667 0.75000000000000 107.868 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.325384700472239 0.000000000000000 0.000000000000000 b -3.162692350236119 5.477943839318381 0.000000000000000 c 0.000000000000000 0.000000000000000 13.354556400000000 Atomic positions (fractional): *1 P 0.33333333333333 0.66666666666667 0.33373233563709 30.974 > 1 2 P 0.33333333333333 0.66666666666667 0.16626766436291 30.974 > 2 3 P 0.66666666666667 0.33333333333333 0.66626766436291 30.974 > 3 4 P 0.66666666666667 0.33333333333333 0.83373233563709 30.974 > 4 *5 Ga 0.00000000000000 0.00000000000000 0.75000000000000 69.723 > 5 6 Ga 0.00000000000000 0.00000000000000 0.25000000000000 69.723 > 6 *7 Se 0.69576060770879 0.01213477627582 0.87828494209405 78.960 > 7 8 Se 0.98786522372417 0.30423939229121 0.62171505790595 78.960 > 8 9 Se 0.98786522372417 0.68362583143296 0.87828494209405 78.960 > 9 10 Se 0.31637416856704 0.01213477627582 0.62171505790595 78.960 > 10 11 Se 0.01213477627582 0.31637416856704 0.12171505790595 78.960 > 11 12 Se 0.30423939229121 0.98786522372417 0.12171505790595 78.960 > 12 13 Se 0.68362583143296 0.69576060770879 0.12171505790595 78.960 > 13 14 Se 0.01213477627582 0.69576060770879 0.37828494209405 78.960 > 14 15 Se 0.30423939229121 0.31637416856704 0.37828494209405 78.960 > 15 16 Se 0.68362583143296 0.98786522372417 0.37828494209405 78.960 > 16 17 Se 0.69576060770879 0.68362583143296 0.62171505790595 78.960 > 17 18 Se 0.31637416856704 0.30423939229121 0.87828494209405 78.960 > 18 *19 Ag 0.66666666666667 0.33333333333333 0.25000000000000 107.868 > 19 20 Ag 0.33333333333333 0.66666666666667 0.75000000000000 107.868 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.650769400944478 0.000000000000000 0.000000000000000 b -6.325384700472238 10.955887678636762 0.000000000000000 c 0.000000000000000 0.000000000000000 13.354556400000000 Atomic positions (fractional): *1 P 0.16666666666667 0.33333333333333 0.33373233563709 30.974 > 1 2 P 0.66666666666667 0.33333333333333 0.33373233563709 30.974 > 1 3 P 0.16666666666667 0.83333333333333 0.33373233563709 30.974 > 1 4 P 0.66666666666667 0.83333333333333 0.33373233563709 30.974 > 1 5 P 0.16666666666667 0.33333333333333 0.16626766436291 30.974 > 2 6 P 0.66666666666667 0.33333333333333 0.16626766436291 30.974 > 2 7 P 0.16666666666667 0.83333333333333 0.16626766436291 30.974 > 2 8 P 0.66666666666667 0.83333333333333 0.16626766436291 30.974 > 2 9 P 0.33333333333333 0.16666666666667 0.66626766436291 30.974 > 3 10 P 0.83333333333333 0.16666666666667 0.66626766436291 30.974 > 3 11 P 0.33333333333333 0.66666666666667 0.66626766436291 30.974 > 3 12 P 0.83333333333333 0.66666666666667 0.66626766436291 30.974 > 3 13 P 0.33333333333333 0.16666666666667 0.83373233563709 30.974 > 4 14 P 0.83333333333333 0.16666666666667 0.83373233563709 30.974 > 4 15 P 0.33333333333333 0.66666666666667 0.83373233563709 30.974 > 4 16 P 0.83333333333333 0.66666666666667 0.83373233563709 30.974 > 4 *17 Ga 0.00000000000000 0.00000000000000 0.75000000000000 69.723 > 5 18 Ga 0.50000000000000 0.00000000000000 0.75000000000000 69.723 > 5 19 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 > 5 20 Ga 0.50000000000000 0.50000000000000 0.75000000000000 69.723 > 5 21 Ga 0.00000000000000 0.00000000000000 0.25000000000000 69.723 > 6 22 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 > 6 23 Ga 0.00000000000000 0.50000000000000 0.25000000000000 69.723 > 6 24 Ga 0.50000000000000 0.50000000000000 0.25000000000000 69.723 > 6 *25 Se 0.34788030385439 0.00606738813791 0.87828494209405 78.960 > 7 26 Se 0.84788030385439 0.00606738813791 0.87828494209405 78.960 > 7 27 Se 0.34788030385439 0.50606738813791 0.87828494209405 78.960 > 7 28 Se 0.84788030385439 0.50606738813791 0.87828494209405 78.960 > 7 29 Se 0.49393261186209 0.15211969614561 0.62171505790595 78.960 > 8 30 Se 0.99393261186209 0.15211969614561 0.62171505790595 78.960 > 8 31 Se 0.49393261186209 0.65211969614561 0.62171505790595 78.960 > 8 32 Se 0.99393261186209 0.65211969614561 0.62171505790595 78.960 > 8 33 Se 0.49393261186209 0.34181291571648 0.87828494209405 78.960 > 9 34 Se 0.99393261186209 0.34181291571648 0.87828494209405 78.960 > 9 35 Se 0.49393261186209 0.84181291571648 0.87828494209405 78.960 > 9 36 Se 0.99393261186209 0.84181291571648 0.87828494209405 78.960 > 9 37 Se 0.15818708428352 0.00606738813791 0.62171505790595 78.960 > 10 38 Se 0.65818708428352 0.00606738813791 0.62171505790595 78.960 > 10 39 Se 0.15818708428352 0.50606738813791 0.62171505790595 78.960 > 10 40 Se 0.65818708428352 0.50606738813791 0.62171505790595 78.960 > 10 41 Se 0.00606738813791 0.15818708428352 0.12171505790595 78.960 > 11 42 Se 0.50606738813791 0.15818708428352 0.12171505790595 78.960 > 11 43 Se 0.00606738813791 0.65818708428352 0.12171505790595 78.960 > 11 44 Se 0.50606738813791 0.65818708428352 0.12171505790595 78.960 > 11 45 Se 0.15211969614561 0.49393261186209 0.12171505790595 78.960 > 12 46 Se 0.65211969614561 0.49393261186209 0.12171505790595 78.960 > 12 47 Se 0.15211969614561 0.99393261186209 0.12171505790595 78.960 > 12 48 Se 0.65211969614561 0.99393261186209 0.12171505790595 78.960 > 12 49 Se 0.34181291571648 0.34788030385439 0.12171505790595 78.960 > 13 50 Se 0.84181291571648 0.34788030385439 0.12171505790595 78.960 > 13 51 Se 0.34181291571648 0.84788030385439 0.12171505790595 78.960 > 13 52 Se 0.84181291571648 0.84788030385439 0.12171505790595 78.960 > 13 53 Se 0.00606738813791 0.34788030385439 0.37828494209405 78.960 > 14 54 Se 0.50606738813791 0.34788030385439 0.37828494209405 78.960 > 14 55 Se 0.00606738813791 0.84788030385439 0.37828494209405 78.960 > 14 56 Se 0.50606738813791 0.84788030385439 0.37828494209405 78.960 > 14 57 Se 0.15211969614561 0.15818708428352 0.37828494209405 78.960 > 15 58 Se 0.65211969614561 0.15818708428352 0.37828494209405 78.960 > 15 59 Se 0.15211969614561 0.65818708428352 0.37828494209405 78.960 > 15 60 Se 0.65211969614561 0.65818708428352 0.37828494209405 78.960 > 15 61 Se 0.34181291571648 0.49393261186209 0.37828494209405 78.960 > 16 62 Se 0.84181291571648 0.49393261186209 0.37828494209405 78.960 > 16 63 Se 0.34181291571648 0.99393261186209 0.37828494209405 78.960 > 16 64 Se 0.84181291571648 0.99393261186209 0.37828494209405 78.960 > 16 65 Se 0.34788030385439 0.34181291571648 0.62171505790595 78.960 > 17 66 Se 0.84788030385439 0.34181291571648 0.62171505790595 78.960 > 17 67 Se 0.34788030385439 0.84181291571648 0.62171505790595 78.960 > 17 68 Se 0.84788030385439 0.84181291571648 0.62171505790595 78.960 > 17 69 Se 0.15818708428352 0.15211969614561 0.87828494209405 78.960 > 18 70 Se 0.65818708428352 0.15211969614561 0.87828494209405 78.960 > 18 71 Se 0.15818708428352 0.65211969614561 0.87828494209405 78.960 > 18 72 Se 0.65818708428352 0.65211969614561 0.87828494209405 78.960 > 18 *73 Ag 0.33333333333333 0.16666666666667 0.25000000000000 107.868 > 19 74 Ag 0.83333333333333 0.16666666666667 0.25000000000000 107.868 > 19 75 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 > 19 76 Ag 0.83333333333333 0.66666666666667 0.25000000000000 107.868 > 19 77 Ag 0.16666666666667 0.33333333333333 0.75000000000000 107.868 > 20 78 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 > 20 79 Ag 0.16666666666667 0.83333333333333 0.75000000000000 107.868 > 20 80 Ag 0.66666666666667 0.83333333333333 0.75000000000000 107.868 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.6630824 0.0000000 0.0000000 0.0000000 13.6630824 0.0000000 0.0000000 0.0000000 6.7993953 -------------------------- Born effective charges -------------------------- 1 P 2.4531301 0.7260674 -0.0000000 -0.7260674 2.4531301 0.0000000 -0.0000000 0.0000000 0.2249263 2 P 2.4531301 -0.7260674 -0.0000000 0.7260674 2.4531301 0.0000000 -0.0000000 0.0000000 0.2249263 3 P 2.4531301 0.7260674 -0.0000000 -0.7260674 2.4531301 0.0000000 -0.0000000 0.0000000 0.2249263 4 P 2.4531301 -0.7260674 -0.0000000 0.7260674 2.4531301 0.0000000 -0.0000000 0.0000000 0.2249263 5 Ga 4.2048946 0.0000000 -0.0000000 0.0000000 4.2048946 0.0000000 -0.0000000 0.0000000 2.0917981 6 Ga 4.2048946 0.0000000 -0.0000000 0.0000000 4.2048946 0.0000000 -0.0000000 0.0000000 2.0917981 7 Se -1.8342810 0.0172030 0.3673387 -0.0064612 -1.8269035 0.0172276 0.0767226 -0.0807393 -0.5559395 8 Se -1.8333992 -0.0059521 -0.1687498 0.0177121 -1.8277853 0.3267384 -0.1082835 0.0260741 -0.5559395 9 Se -1.8240965 0.0123412 -0.1985889 -0.0113230 -1.8370880 0.3095108 0.0315610 0.1068133 -0.5559395 10 Se -1.8342810 -0.0172030 0.3673387 0.0064612 -1.8269035 -0.0172276 0.0767226 0.0807393 -0.5559395 11 Se -1.8240965 0.0123412 -0.1985889 -0.0113230 -1.8370880 0.3095108 0.0315610 0.1068133 -0.5559395 12 Se -1.8342810 0.0172030 0.3673387 -0.0064612 -1.8269035 0.0172276 0.0767226 -0.0807393 -0.5559395 13 Se -1.8333992 0.0059521 -0.1687498 -0.0177121 -1.8277853 -0.3267384 -0.1082835 -0.0260741 -0.5559395 14 Se -1.8333992 -0.0059521 -0.1687498 0.0177121 -1.8277853 0.3267384 -0.1082835 0.0260741 -0.5559395 15 Se -1.8240965 -0.0123412 -0.1985889 0.0113230 -1.8370880 -0.3095108 0.0315610 -0.1068133 -0.5559395 16 Se -1.8342810 -0.0172030 0.3673387 0.0064612 -1.8269035 -0.0172276 0.0767226 0.0807393 -0.5559395 17 Se -1.8240965 -0.0123412 -0.1985889 0.0113230 -1.8370880 -0.3095108 0.0315610 -0.1068133 -0.5559395 18 Se -1.8333992 0.0059521 -0.1687498 -0.0177121 -1.8277853 -0.3267384 -0.1082835 -0.0260741 -0.5559395 19 Ag 1.8723986 0.0000000 -0.0000000 0.0000000 1.8723986 0.0000000 -0.0000000 0.0000000 0.7939863 20 Ag 1.8723986 0.0000000 -0.0000000 0.0000000 1.8723986 0.0000000 -0.0000000 0.0000000 0.7939863 ---------------------------------------------------------------------------- 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): 0.008 Solver_block: 100 / 240 - Time: 0.334 Solver_block: 200 / 240 - Time: 0.341 Solver_block: 240 / 240 - Time: 0.159 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.851 --------------------------------- 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 2026-01-07 22:11:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:11:43]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-31c (163) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.325384700472239 0.000000000000000 0.000000000000000 b -3.162692350236119 5.477943839318381 0.000000000000000 c 0.000000000000000 0.000000000000000 13.354556400000000 Atomic positions (fractional): 1 P 0.33333333333333 0.66666666666667 0.33373233563709 30.974 2 P 0.33333333333333 0.66666666666667 0.16626766436291 30.974 3 P 0.66666666666667 0.33333333333333 0.66626766436291 30.974 4 P 0.66666666666667 0.33333333333333 0.83373233563709 30.974 5 Ga 0.00000000000000 0.00000000000000 0.75000000000000 69.723 6 Ga 0.00000000000000 0.00000000000000 0.25000000000000 69.723 7 Se 0.69576060770879 0.01213477627582 0.87828494209405 78.960 8 Se 0.98786522372417 0.30423939229121 0.62171505790595 78.960 9 Se 0.98786522372417 0.68362583143296 0.87828494209405 78.960 10 Se 0.31637416856704 0.01213477627582 0.62171505790595 78.960 11 Se 0.01213477627582 0.31637416856704 0.12171505790595 78.960 12 Se 0.30423939229121 0.98786522372417 0.12171505790595 78.960 13 Se 0.68362583143296 0.69576060770879 0.12171505790595 78.960 14 Se 0.01213477627582 0.69576060770879 0.37828494209405 78.960 15 Se 0.30423939229121 0.31637416856704 0.37828494209405 78.960 16 Se 0.68362583143296 0.98786522372417 0.37828494209405 78.960 17 Se 0.69576060770879 0.68362583143296 0.62171505790595 78.960 18 Se 0.31637416856704 0.30423939229121 0.87828494209405 78.960 19 Ag 0.66666666666667 0.33333333333333 0.25000000000000 107.868 20 Ag 0.33333333333333 0.66666666666667 0.75000000000000 107.868 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.650769400944478 0.000000000000000 0.000000000000000 b -6.325384700472238 10.955887678636762 0.000000000000000 c 0.000000000000000 0.000000000000000 13.354556400000000 Atomic positions (fractional): 1 P 0.16666666666667 0.33333333333333 0.33373233563709 30.974 > 1 2 P 0.66666666666667 0.33333333333333 0.33373233563709 30.974 > 1 3 P 0.16666666666667 0.83333333333333 0.33373233563709 30.974 > 1 4 P 0.66666666666667 0.83333333333333 0.33373233563709 30.974 > 1 5 P 0.16666666666667 0.33333333333333 0.16626766436291 30.974 > 5 6 P 0.66666666666667 0.33333333333333 0.16626766436291 30.974 > 5 7 P 0.16666666666667 0.83333333333333 0.16626766436291 30.974 > 5 8 P 0.66666666666667 0.83333333333333 0.16626766436291 30.974 > 5 9 P 0.33333333333333 0.16666666666667 0.66626766436291 30.974 > 9 10 P 0.83333333333333 0.16666666666667 0.66626766436291 30.974 > 9 11 P 0.33333333333333 0.66666666666667 0.66626766436291 30.974 > 9 12 P 0.83333333333333 0.66666666666667 0.66626766436291 30.974 > 9 13 P 0.33333333333333 0.16666666666667 0.83373233563709 30.974 > 13 14 P 0.83333333333333 0.16666666666667 0.83373233563709 30.974 > 13 15 P 0.33333333333333 0.66666666666667 0.83373233563709 30.974 > 13 16 P 0.83333333333333 0.66666666666667 0.83373233563709 30.974 > 13 17 Ga 0.00000000000000 0.00000000000000 0.75000000000000 69.723 > 17 18 Ga 0.50000000000000 0.00000000000000 0.75000000000000 69.723 > 17 19 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 > 17 20 Ga 0.50000000000000 0.50000000000000 0.75000000000000 69.723 > 17 21 Ga 0.00000000000000 0.00000000000000 0.25000000000000 69.723 > 21 22 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 > 21 23 Ga 0.00000000000000 0.50000000000000 0.25000000000000 69.723 > 21 24 Ga 0.50000000000000 0.50000000000000 0.25000000000000 69.723 > 21 25 Se 0.34788030385439 0.00606738813791 0.87828494209405 78.960 > 25 26 Se 0.84788030385439 0.00606738813791 0.87828494209405 78.960 > 25 27 Se 0.34788030385439 0.50606738813791 0.87828494209405 78.960 > 25 28 Se 0.84788030385439 0.50606738813791 0.87828494209405 78.960 > 25 29 Se 0.49393261186209 0.15211969614561 0.62171505790595 78.960 > 29 30 Se 0.99393261186209 0.15211969614561 0.62171505790595 78.960 > 29 31 Se 0.49393261186209 0.65211969614561 0.62171505790595 78.960 > 29 32 Se 0.99393261186209 0.65211969614561 0.62171505790595 78.960 > 29 33 Se 0.49393261186209 0.34181291571648 0.87828494209405 78.960 > 33 34 Se 0.99393261186209 0.34181291571648 0.87828494209405 78.960 > 33 35 Se 0.49393261186209 0.84181291571648 0.87828494209405 78.960 > 33 36 Se 0.99393261186209 0.84181291571648 0.87828494209405 78.960 > 33 37 Se 0.15818708428352 0.00606738813791 0.62171505790595 78.960 > 37 38 Se 0.65818708428352 0.00606738813791 0.62171505790595 78.960 > 37 39 Se 0.15818708428352 0.50606738813791 0.62171505790595 78.960 > 37 40 Se 0.65818708428352 0.50606738813791 0.62171505790595 78.960 > 37 41 Se 0.00606738813791 0.15818708428352 0.12171505790595 78.960 > 41 42 Se 0.50606738813791 0.15818708428352 0.12171505790595 78.960 > 41 43 Se 0.00606738813791 0.65818708428352 0.12171505790595 78.960 > 41 44 Se 0.50606738813791 0.65818708428352 0.12171505790595 78.960 > 41 45 Se 0.15211969614561 0.49393261186209 0.12171505790595 78.960 > 45 46 Se 0.65211969614561 0.49393261186209 0.12171505790595 78.960 > 45 47 Se 0.15211969614561 0.99393261186209 0.12171505790595 78.960 > 45 48 Se 0.65211969614561 0.99393261186209 0.12171505790595 78.960 > 45 49 Se 0.34181291571648 0.34788030385439 0.12171505790595 78.960 > 49 50 Se 0.84181291571648 0.34788030385439 0.12171505790595 78.960 > 49 51 Se 0.34181291571648 0.84788030385439 0.12171505790595 78.960 > 49 52 Se 0.84181291571648 0.84788030385439 0.12171505790595 78.960 > 49 53 Se 0.00606738813791 0.34788030385439 0.37828494209405 78.960 > 53 54 Se 0.50606738813791 0.34788030385439 0.37828494209405 78.960 > 53 55 Se 0.00606738813791 0.84788030385439 0.37828494209405 78.960 > 53 56 Se 0.50606738813791 0.84788030385439 0.37828494209405 78.960 > 53 57 Se 0.15211969614561 0.15818708428352 0.37828494209405 78.960 > 57 58 Se 0.65211969614561 0.15818708428352 0.37828494209405 78.960 > 57 59 Se 0.15211969614561 0.65818708428352 0.37828494209405 78.960 > 57 60 Se 0.65211969614561 0.65818708428352 0.37828494209405 78.960 > 57 61 Se 0.34181291571648 0.49393261186209 0.37828494209405 78.960 > 61 62 Se 0.84181291571648 0.49393261186209 0.37828494209405 78.960 > 61 63 Se 0.34181291571648 0.99393261186209 0.37828494209405 78.960 > 61 64 Se 0.84181291571648 0.99393261186209 0.37828494209405 78.960 > 61 65 Se 0.34788030385439 0.34181291571648 0.62171505790595 78.960 > 65 66 Se 0.84788030385439 0.34181291571648 0.62171505790595 78.960 > 65 67 Se 0.34788030385439 0.84181291571648 0.62171505790595 78.960 > 65 68 Se 0.84788030385439 0.84181291571648 0.62171505790595 78.960 > 65 69 Se 0.15818708428352 0.15211969614561 0.87828494209405 78.960 > 69 70 Se 0.65818708428352 0.15211969614561 0.87828494209405 78.960 > 69 71 Se 0.15818708428352 0.65211969614561 0.87828494209405 78.960 > 69 72 Se 0.65818708428352 0.65211969614561 0.87828494209405 78.960 > 69 73 Ag 0.33333333333333 0.16666666666667 0.25000000000000 107.868 > 73 74 Ag 0.83333333333333 0.16666666666667 0.25000000000000 107.868 > 73 75 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 > 73 76 Ag 0.83333333333333 0.66666666666667 0.25000000000000 107.868 > 73 77 Ag 0.16666666666667 0.33333333333333 0.75000000000000 107.868 > 77 78 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 > 77 79 Ag 0.16666666666667 0.83333333333333 0.75000000000000 107.868 > 77 80 Ag 0.66666666666667 0.83333333333333 0.75000000000000 107.868 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.6630824 0.0000000 0.0000000 0.0000000 13.6630824 0.0000000 0.0000000 0.0000000 6.7993953 -------------------------- Born effective charges -------------------------- 1 P 2.4531301 0.7260674 -0.0000000 -0.7260674 2.4531301 0.0000000 -0.0000000 0.0000000 0.2249263 2 P 2.4531301 -0.7260674 -0.0000000 0.7260674 2.4531301 0.0000000 -0.0000000 0.0000000 0.2249263 3 P 2.4531301 0.7260674 -0.0000000 -0.7260674 2.4531301 0.0000000 -0.0000000 0.0000000 0.2249263 4 P 2.4531301 -0.7260674 -0.0000000 0.7260674 2.4531301 0.0000000 -0.0000000 0.0000000 0.2249263 5 Ga 4.2048946 0.0000000 -0.0000000 0.0000000 4.2048946 0.0000000 -0.0000000 0.0000000 2.0917981 6 Ga 4.2048946 0.0000000 -0.0000000 0.0000000 4.2048946 0.0000000 -0.0000000 0.0000000 2.0917981 7 Se -1.8342810 0.0172030 0.3673387 -0.0064612 -1.8269035 0.0172276 0.0767226 -0.0807393 -0.5559395 8 Se -1.8333992 -0.0059521 -0.1687498 0.0177121 -1.8277853 0.3267384 -0.1082835 0.0260741 -0.5559395 9 Se -1.8240965 0.0123412 -0.1985889 -0.0113230 -1.8370880 0.3095108 0.0315610 0.1068133 -0.5559395 10 Se -1.8342810 -0.0172030 0.3673387 0.0064612 -1.8269035 -0.0172276 0.0767226 0.0807393 -0.5559395 11 Se -1.8240965 0.0123412 -0.1985889 -0.0113230 -1.8370880 0.3095108 0.0315610 0.1068133 -0.5559395 12 Se -1.8342810 0.0172030 0.3673387 -0.0064612 -1.8269035 0.0172276 0.0767226 -0.0807393 -0.5559395 13 Se -1.8333992 0.0059521 -0.1687498 -0.0177121 -1.8277853 -0.3267384 -0.1082835 -0.0260741 -0.5559395 14 Se -1.8333992 -0.0059521 -0.1687498 0.0177121 -1.8277853 0.3267384 -0.1082835 0.0260741 -0.5559395 15 Se -1.8240965 -0.0123412 -0.1985889 0.0113230 -1.8370880 -0.3095108 0.0315610 -0.1068133 -0.5559395 16 Se -1.8342810 -0.0172030 0.3673387 0.0064612 -1.8269035 -0.0172276 0.0767226 0.0807393 -0.5559395 17 Se -1.8240965 -0.0123412 -0.1985889 0.0113230 -1.8370880 -0.3095108 0.0315610 -0.1068133 -0.5559395 18 Se -1.8333992 0.0059521 -0.1687498 -0.0177121 -1.8277853 -0.3267384 -0.1082835 -0.0260741 -0.5559395 19 Ag 1.8723986 0.0000000 -0.0000000 0.0000000 1.8723986 0.0000000 -0.0000000 0.0000000 0.7939863 20 Ag 1.8723986 0.0000000 -0.0000000 0.0000000 1.8723986 0.0000000 -0.0000000 0.0000000 0.7939863 ---------------------------------------------------------------------------- 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, 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[ 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: -0.00000013 (xxy) -0.00000013 (xxy) -0.00000013 (xyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000012 (yx) -0.00000012 (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 2026-01-07 22:11:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:11:53]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-31c (163) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.325384700472239 0.000000000000000 0.000000000000000 b -3.162692350236119 5.477943839318381 0.000000000000000 c 0.000000000000000 0.000000000000000 13.354556400000000 Atomic positions (fractional): 1 P 0.33333333333333 0.66666666666667 0.33373233563709 30.974 2 P 0.33333333333333 0.66666666666667 0.16626766436291 30.974 3 P 0.66666666666667 0.33333333333333 0.66626766436291 30.974 4 P 0.66666666666667 0.33333333333333 0.83373233563709 30.974 5 Ga 0.00000000000000 0.00000000000000 0.75000000000000 69.723 6 Ga 0.00000000000000 0.00000000000000 0.25000000000000 69.723 7 Se 0.69576060770879 0.01213477627582 0.87828494209405 78.960 8 Se 0.98786522372417 0.30423939229121 0.62171505790595 78.960 9 Se 0.98786522372417 0.68362583143296 0.87828494209405 78.960 10 Se 0.31637416856704 0.01213477627582 0.62171505790595 78.960 11 Se 0.01213477627582 0.31637416856704 0.12171505790595 78.960 12 Se 0.30423939229121 0.98786522372417 0.12171505790595 78.960 13 Se 0.68362583143296 0.69576060770879 0.12171505790595 78.960 14 Se 0.01213477627582 0.69576060770879 0.37828494209405 78.960 15 Se 0.30423939229121 0.31637416856704 0.37828494209405 78.960 16 Se 0.68362583143296 0.98786522372417 0.37828494209405 78.960 17 Se 0.69576060770879 0.68362583143296 0.62171505790595 78.960 18 Se 0.31637416856704 0.30423939229121 0.87828494209405 78.960 19 Ag 0.66666666666667 0.33333333333333 0.25000000000000 107.868 20 Ag 0.33333333333333 0.66666666666667 0.75000000000000 107.868 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.650769400944478 0.000000000000000 0.000000000000000 b -6.325384700472238 10.955887678636762 0.000000000000000 c 0.000000000000000 0.000000000000000 13.354556400000000 Atomic positions (fractional): 1 P 0.16666666666667 0.33333333333333 0.33373233563709 30.974 > 1 2 P 0.66666666666667 0.33333333333333 0.33373233563709 30.974 > 1 3 P 0.16666666666667 0.83333333333333 0.33373233563709 30.974 > 1 4 P 0.66666666666667 0.83333333333333 0.33373233563709 30.974 > 1 5 P 0.16666666666667 0.33333333333333 0.16626766436291 30.974 > 5 6 P 0.66666666666667 0.33333333333333 0.16626766436291 30.974 > 5 7 P 0.16666666666667 0.83333333333333 0.16626766436291 30.974 > 5 8 P 0.66666666666667 0.83333333333333 0.16626766436291 30.974 > 5 9 P 0.33333333333333 0.16666666666667 0.66626766436291 30.974 > 9 10 P 0.83333333333333 0.16666666666667 0.66626766436291 30.974 > 9 11 P 0.33333333333333 0.66666666666667 0.66626766436291 30.974 > 9 12 P 0.83333333333333 0.66666666666667 0.66626766436291 30.974 > 9 13 P 0.33333333333333 0.16666666666667 0.83373233563709 30.974 > 13 14 P 0.83333333333333 0.16666666666667 0.83373233563709 30.974 > 13 15 P 0.33333333333333 0.66666666666667 0.83373233563709 30.974 > 13 16 P 0.83333333333333 0.66666666666667 0.83373233563709 30.974 > 13 17 Ga 0.00000000000000 0.00000000000000 0.75000000000000 69.723 > 17 18 Ga 0.50000000000000 0.00000000000000 0.75000000000000 69.723 > 17 19 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 > 17 20 Ga 0.50000000000000 0.50000000000000 0.75000000000000 69.723 > 17 21 Ga 0.00000000000000 0.00000000000000 0.25000000000000 69.723 > 21 22 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 > 21 23 Ga 0.00000000000000 0.50000000000000 0.25000000000000 69.723 > 21 24 Ga 0.50000000000000 0.50000000000000 0.25000000000000 69.723 > 21 25 Se 0.34788030385439 0.00606738813791 0.87828494209405 78.960 > 25 26 Se 0.84788030385439 0.00606738813791 0.87828494209405 78.960 > 25 27 Se 0.34788030385439 0.50606738813791 0.87828494209405 78.960 > 25 28 Se 0.84788030385439 0.50606738813791 0.87828494209405 78.960 > 25 29 Se 0.49393261186209 0.15211969614561 0.62171505790595 78.960 > 29 30 Se 0.99393261186209 0.15211969614561 0.62171505790595 78.960 > 29 31 Se 0.49393261186209 0.65211969614561 0.62171505790595 78.960 > 29 32 Se 0.99393261186209 0.65211969614561 0.62171505790595 78.960 > 29 33 Se 0.49393261186209 0.34181291571648 0.87828494209405 78.960 > 33 34 Se 0.99393261186209 0.34181291571648 0.87828494209405 78.960 > 33 35 Se 0.49393261186209 0.84181291571648 0.87828494209405 78.960 > 33 36 Se 0.99393261186209 0.84181291571648 0.87828494209405 78.960 > 33 37 Se 0.15818708428352 0.00606738813791 0.62171505790595 78.960 > 37 38 Se 0.65818708428352 0.00606738813791 0.62171505790595 78.960 > 37 39 Se 0.15818708428352 0.50606738813791 0.62171505790595 78.960 > 37 40 Se 0.65818708428352 0.50606738813791 0.62171505790595 78.960 > 37 41 Se 0.00606738813791 0.15818708428352 0.12171505790595 78.960 > 41 42 Se 0.50606738813791 0.15818708428352 0.12171505790595 78.960 > 41 43 Se 0.00606738813791 0.65818708428352 0.12171505790595 78.960 > 41 44 Se 0.50606738813791 0.65818708428352 0.12171505790595 78.960 > 41 45 Se 0.15211969614561 0.49393261186209 0.12171505790595 78.960 > 45 46 Se 0.65211969614561 0.49393261186209 0.12171505790595 78.960 > 45 47 Se 0.15211969614561 0.99393261186209 0.12171505790595 78.960 > 45 48 Se 0.65211969614561 0.99393261186209 0.12171505790595 78.960 > 45 49 Se 0.34181291571648 0.34788030385439 0.12171505790595 78.960 > 49 50 Se 0.84181291571648 0.34788030385439 0.12171505790595 78.960 > 49 51 Se 0.34181291571648 0.84788030385439 0.12171505790595 78.960 > 49 52 Se 0.84181291571648 0.84788030385439 0.12171505790595 78.960 > 49 53 Se 0.00606738813791 0.34788030385439 0.37828494209405 78.960 > 53 54 Se 0.50606738813791 0.34788030385439 0.37828494209405 78.960 > 53 55 Se 0.00606738813791 0.84788030385439 0.37828494209405 78.960 > 53 56 Se 0.50606738813791 0.84788030385439 0.37828494209405 78.960 > 53 57 Se 0.15211969614561 0.15818708428352 0.37828494209405 78.960 > 57 58 Se 0.65211969614561 0.15818708428352 0.37828494209405 78.960 > 57 59 Se 0.15211969614561 0.65818708428352 0.37828494209405 78.960 > 57 60 Se 0.65211969614561 0.65818708428352 0.37828494209405 78.960 > 57 61 Se 0.34181291571648 0.49393261186209 0.37828494209405 78.960 > 61 62 Se 0.84181291571648 0.49393261186209 0.37828494209405 78.960 > 61 63 Se 0.34181291571648 0.99393261186209 0.37828494209405 78.960 > 61 64 Se 0.84181291571648 0.99393261186209 0.37828494209405 78.960 > 61 65 Se 0.34788030385439 0.34181291571648 0.62171505790595 78.960 > 65 66 Se 0.84788030385439 0.34181291571648 0.62171505790595 78.960 > 65 67 Se 0.34788030385439 0.84181291571648 0.62171505790595 78.960 > 65 68 Se 0.84788030385439 0.84181291571648 0.62171505790595 78.960 > 65 69 Se 0.15818708428352 0.15211969614561 0.87828494209405 78.960 > 69 70 Se 0.65818708428352 0.15211969614561 0.87828494209405 78.960 > 69 71 Se 0.15818708428352 0.65211969614561 0.87828494209405 78.960 > 69 72 Se 0.65818708428352 0.65211969614561 0.87828494209405 78.960 > 69 73 Ag 0.33333333333333 0.16666666666667 0.25000000000000 107.868 > 73 74 Ag 0.83333333333333 0.16666666666667 0.25000000000000 107.868 > 73 75 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 > 73 76 Ag 0.83333333333333 0.66666666666667 0.25000000000000 107.868 > 73 77 Ag 0.16666666666667 0.33333333333333 0.75000000000000 107.868 > 77 78 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 > 77 79 Ag 0.16666666666667 0.83333333333333 0.75000000000000 107.868 > 77 80 Ag 0.66666666666667 0.83333333333333 0.75000000000000 107.868 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 13.6630824 0.0000000 0.0000000 0.0000000 13.6630824 0.0000000 0.0000000 0.0000000 6.7993953 -------------------------- Born effective charges -------------------------- 1 P 2.4531301 0.7260674 -0.0000000 -0.7260674 2.4531301 0.0000000 -0.0000000 0.0000000 0.2249263 2 P 2.4531301 -0.7260674 -0.0000000 0.7260674 2.4531301 0.0000000 -0.0000000 0.0000000 0.2249263 3 P 2.4531301 0.7260674 -0.0000000 -0.7260674 2.4531301 0.0000000 -0.0000000 0.0000000 0.2249263 4 P 2.4531301 -0.7260674 -0.0000000 0.7260674 2.4531301 0.0000000 -0.0000000 0.0000000 0.2249263 5 Ga 4.2048946 0.0000000 -0.0000000 0.0000000 4.2048946 0.0000000 -0.0000000 0.0000000 2.0917981 6 Ga 4.2048946 0.0000000 -0.0000000 0.0000000 4.2048946 0.0000000 -0.0000000 0.0000000 2.0917981 7 Se -1.8342810 0.0172030 0.3673387 -0.0064612 -1.8269035 0.0172276 0.0767226 -0.0807393 -0.5559395 8 Se -1.8333992 -0.0059521 -0.1687498 0.0177121 -1.8277853 0.3267384 -0.1082835 0.0260741 -0.5559395 9 Se -1.8240965 0.0123412 -0.1985889 -0.0113230 -1.8370880 0.3095108 0.0315610 0.1068133 -0.5559395 10 Se -1.8342810 -0.0172030 0.3673387 0.0064612 -1.8269035 -0.0172276 0.0767226 0.0807393 -0.5559395 11 Se -1.8240965 0.0123412 -0.1985889 -0.0113230 -1.8370880 0.3095108 0.0315610 0.1068133 -0.5559395 12 Se -1.8342810 0.0172030 0.3673387 -0.0064612 -1.8269035 0.0172276 0.0767226 -0.0807393 -0.5559395 13 Se -1.8333992 0.0059521 -0.1687498 -0.0177121 -1.8277853 -0.3267384 -0.1082835 -0.0260741 -0.5559395 14 Se -1.8333992 -0.0059521 -0.1687498 0.0177121 -1.8277853 0.3267384 -0.1082835 0.0260741 -0.5559395 15 Se -1.8240965 -0.0123412 -0.1985889 0.0113230 -1.8370880 -0.3095108 0.0315610 -0.1068133 -0.5559395 16 Se -1.8342810 -0.0172030 0.3673387 0.0064612 -1.8269035 -0.0172276 0.0767226 0.0807393 -0.5559395 17 Se -1.8240965 -0.0123412 -0.1985889 0.0113230 -1.8370880 -0.3095108 0.0315610 -0.1068133 -0.5559395 18 Se -1.8333992 0.0059521 -0.1687498 -0.0177121 -1.8277853 -0.3267384 -0.1082835 -0.0260741 -0.5559395 19 Ag 1.8723986 0.0000000 -0.0000000 0.0000000 1.8723986 0.0000000 -0.0000000 0.0000000 0.7939863 20 Ag 1.8723986 0.0000000 -0.0000000 0.0000000 1.8723986 0.0000000 -0.0000000 0.0000000 0.7939863 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000013 (xxy) -0.00000013 (xxy) -0.00000013 (xyx) 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: 0.54, Number of G-points: 309, Lambda: 0.19 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 1.97e-04 1.97e-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 4.63e-04 8.58e-05 8.58e-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 0.570 ( 0.000 0.000 0.000) 0.000 0.570 ( 0.000 0.000 0.000) 0.000 0.907 ( 0.000 0.000 0.000) 0.000 0.908 ( 0.000 0.000 0.000) 0.000 0.981 ( 0.000 0.000 0.000) 0.000 1.462 ( 0.000 0.000 0.000) 0.000 1.462 ( 0.000 0.000 0.000) 0.000 1.491 ( 0.000 0.000 0.000) 0.000 1.491 ( 0.000 0.000 0.000) 0.000 1.965 ( 0.000 0.000 0.000) 0.000 1.965 ( 0.000 0.000 0.000) 0.000 2.008 ( 0.000 0.000 0.000) 0.000 2.008 ( 0.000 0.000 0.000) 0.000 2.485 ( 0.000 0.000 0.000) 0.000 2.660 ( 0.000 0.000 0.000) 0.000 2.942 ( 0.000 0.000 0.000) 0.000 2.942 ( 0.000 0.000 0.000) 0.000 2.955 ( 0.000 0.000 0.000) 0.000 2.955 ( 0.000 0.000 0.000) 0.000 3.259 ( 0.000 0.000 0.000) 0.000 3.336 ( 0.000 0.000 0.000) 0.000 3.394 ( 0.000 0.000 0.000) 0.000 3.394 ( 0.000 0.000 0.000) 0.000 3.470 ( 0.000 0.000 0.000) 0.000 3.470 ( 0.000 0.000 0.000) 0.000 3.657 ( 0.000 0.000 0.000) 0.000 3.694 ( 0.000 0.000 0.000) 0.000 3.694 ( 0.000 0.000 0.000) 0.000 3.767 ( 0.000 0.000 0.000) 0.000 3.771 ( 0.000 0.000 0.000) 0.000 3.771 ( 0.000 0.000 0.000) 0.000 4.417 ( 0.000 0.000 0.000) 0.000 4.441 ( 0.000 0.000 0.000) 0.000 4.441 ( 0.000 0.000 0.000) 0.000 4.443 ( 0.000 0.000 0.000) 0.000 4.444 ( 0.000 0.000 0.000) 0.000 4.444 ( 0.000 0.000 0.000) 0.000 4.805 ( 0.000 0.000 0.000) 0.000 4.805 ( 0.000 0.000 0.000) 0.000 4.852 ( 0.000 0.000 0.000) 0.000 4.852 ( 0.000 0.000 0.000) 0.000 6.093 ( 0.000 0.000 0.000) 0.000 6.108 ( 0.000 0.000 0.000) 0.000 6.127 ( 0.000 0.000 0.000) 0.000 6.247 ( 0.000 0.000 0.000) 0.000 8.927 ( 0.000 0.000 0.000) 0.000 8.966 ( 0.000 0.000 0.000) 0.000 12.300 ( 0.000 0.000 0.000) 0.000 12.300 ( 0.000 0.000 0.000) 0.000 12.339 ( 0.000 0.000 0.000) 0.000 12.339 ( 0.000 0.000 0.000) 0.000 12.639 ( 0.000 0.000 0.000) 0.000 12.639 ( 0.000 0.000 0.000) 0.000 12.727 ( 0.000 0.000 0.000) 0.000 12.727 ( 0.000 0.000 0.000) 0.000 13.542 ( 0.000 0.000 0.000) 0.000 13.569 ( 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 1.97e-04 1.97e-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 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.115 ( 7.355 4.247 0.000) 8.493 0.443 ( 17.363 10.025 0.000) 20.049 0.690 ( 7.755 4.477 0.000) 8.955 0.836 ( -3.789 -2.188 0.000) 4.375 0.837 ( 33.352 19.256 0.000) 38.512 0.923 ( 2.109 1.217 0.000) 2.435 0.987 ( 26.006 15.015 0.000) 30.029 1.008 ( 2.745 1.585 0.000) 3.169 1.501 ( 2.716 1.568 0.000) 3.136 1.528 ( 3.901 2.252 0.000) 4.505 1.529 ( 3.591 2.073 0.000) 4.147 1.562 ( 5.465 3.155 0.000) 6.311 2.030 ( 3.645 2.104 0.000) 4.208 2.042 ( 2.215 1.279 0.000) 2.557 2.077 ( 2.580 1.490 0.000) 2.980 2.101 ( 7.392 4.268 0.000) 8.536 2.496 ( 1.611 0.930 0.000) 1.861 2.622 ( -2.683 -1.549 0.000) 3.098 2.914 ( -1.804 -1.041 0.000) 2.083 2.953 ( -0.609 -0.351 0.000) 0.703 3.000 ( 2.453 1.416 0.000) 2.833 3.110 ( -0.877 -0.507 0.000) 1.013 3.246 ( -1.197 -0.691 0.000) 1.382 3.312 ( -2.170 -1.253 0.000) 2.505 3.396 ( -1.093 -0.631 0.000) 1.262 3.474 ( -1.961 -1.132 0.000) 2.265 3.497 ( 2.323 1.341 0.000) 2.682 3.543 ( 2.156 1.245 0.000) 2.489 3.582 ( -3.205 -1.851 0.000) 3.701 3.611 ( -1.439 -0.831 0.000) 1.662 3.676 ( -1.395 -0.805 0.000) 1.611 3.744 ( -2.021 -1.167 0.000) 2.334 3.809 ( 1.489 0.860 0.000) 1.720 3.829 ( 2.881 1.663 0.000) 3.327 4.406 ( -1.031 -0.595 0.000) 1.190 4.421 ( -1.400 -0.808 0.000) 1.616 4.440 ( 0.137 0.079 0.000) 0.158 4.456 ( 0.787 0.454 0.000) 0.908 4.461 ( 0.509 0.294 0.000) 0.588 4.493 ( -0.548 -0.316 0.000) 0.633 4.815 ( 0.941 0.544 0.000) 1.087 4.863 ( 1.104 0.637 0.000) 1.274 4.882 ( 2.210 1.276 0.000) 2.552 5.175 ( -1.432 -0.827 0.000) 1.654 6.072 ( -3.023 -1.745 0.000) 3.490 6.085 ( -0.622 -0.359 0.000) 0.718 6.121 ( -0.592 -0.342 0.000) 0.683 6.189 ( -4.728 -2.730 0.000) 5.459 8.888 ( -3.163 -1.826 0.000) 3.652 8.908 ( -4.482 -2.587 0.000) 5.175 12.354 ( 4.442 2.565 0.000) 5.130 12.368 ( 5.249 3.031 0.000) 6.061 12.397 ( 4.652 2.686 0.000) 5.372 12.587 ( 2.587 1.493 0.000) 2.987 12.649 ( 0.823 0.475 0.000) 0.950 12.672 ( 2.704 1.561 0.000) 3.122 12.752 ( 1.865 1.077 0.000) 2.153 12.813 ( 2.285 1.320 0.000) 2.639 13.546 ( 0.312 0.180 0.000) 0.361 13.570 ( 0.021 0.012 0.000) 0.025 ======================= 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 1.97e-04 1.97e-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 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.340 ( 11.447 6.609 0.000) 13.218 0.713 ( 0.467 0.269 0.000) 0.539 0.795 ( 9.611 5.549 0.000) 11.098 0.919 ( 7.942 4.585 0.000) 9.171 1.030 ( 6.640 3.833 0.000) 7.667 1.122 ( 6.273 3.622 0.000) 7.243 1.391 ( 8.976 5.182 0.000) 10.364 1.426 ( 5.956 3.439 0.000) 6.877 1.635 ( 5.453 3.148 0.000) 6.297 1.683 ( 4.810 2.777 0.000) 5.554 1.724 ( 19.583 11.306 0.000) 22.613 1.765 ( 19.228 11.101 0.000) 22.202 2.058 ( -1.514 -0.874 0.000) 1.748 2.121 ( 5.329 3.077 0.000) 6.153 2.167 ( 5.115 2.953 0.000) 5.906 2.228 ( -0.033 -0.019 0.000) 0.038 2.570 ( 3.926 2.267 0.000) 4.533 2.597 ( 1.772 1.023 0.000) 2.046 2.867 ( -1.921 -1.109 0.000) 2.218 2.930 ( -0.856 -0.494 0.000) 0.989 3.011 ( -1.831 -1.057 0.000) 2.114 3.089 ( -0.906 -0.523 0.000) 1.046 3.206 ( -1.985 -1.146 0.000) 2.292 3.239 ( -3.495 -2.018 0.000) 4.036 3.328 ( -4.621 -2.668 0.000) 5.336 3.339 ( -4.750 -2.743 0.000) 5.485 3.556 ( 1.685 0.973 0.000) 1.946 3.603 ( 2.162 1.248 0.000) 2.497 3.603 ( 2.278 1.315 0.000) 2.631 3.646 ( -0.483 -0.279 0.000) 0.558 3.650 ( 2.507 1.448 0.000) 2.895 3.698 ( -1.574 -0.909 0.000) 1.818 3.846 ( 2.737 1.580 0.000) 3.160 3.893 ( 3.279 1.893 0.000) 3.787 4.365 ( -2.187 -1.263 0.000) 2.525 4.392 ( -1.046 -0.604 0.000) 1.208 4.434 ( -0.856 -0.494 0.000) 0.988 4.449 ( -1.519 -0.877 0.000) 1.755 4.468 ( -0.089 -0.052 0.000) 0.103 4.480 ( -0.276 -0.159 0.000) 0.318 4.853 ( 2.328 1.344 0.000) 2.688 4.906 ( 2.441 1.409 0.000) 2.818 4.934 ( 1.891 1.092 0.000) 2.184 5.131 ( -2.252 -1.300 0.000) 2.601 5.968 ( -5.742 -3.315 0.000) 6.630 6.037 ( -7.944 -4.587 0.000) 9.173 6.065 ( -1.001 -0.578 0.000) 1.155 6.100 ( -1.170 -0.675 0.000) 1.351 8.782 ( -5.573 -3.218 0.000) 6.435 8.795 ( -4.462 -2.576 0.000) 5.153 12.491 ( 6.690 3.862 0.000) 7.725 12.512 ( 6.373 3.680 0.000) 7.359 12.537 ( 6.832 3.945 0.000) 7.889 12.666 ( 3.768 2.175 0.000) 4.351 12.673 ( 1.175 0.679 0.000) 1.357 12.755 ( 4.130 2.384 0.000) 4.769 12.797 ( 1.716 0.991 0.000) 1.982 12.880 ( 3.153 1.821 0.000) 3.641 13.556 ( 0.470 0.271 0.000) 0.543 13.571 ( 0.100 0.057 0.000) 0.115 ======================= 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 1.97e-04 1.97e-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 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( 12.469 7.199 0.000) 14.397 0.764 ( 4.988 2.880 0.000) 5.760 1.011 ( 8.324 4.806 0.000) 9.611 1.097 ( 6.872 3.967 0.000) 7.935 1.178 ( 4.893 2.825 0.000) 5.650 1.244 ( 3.550 2.050 0.000) 4.100 1.436 ( -0.857 -0.495 0.000) 0.990 1.470 ( -0.755 -0.436 0.000) 0.871 1.755 ( 2.837 1.638 0.000) 3.276 1.777 ( 3.129 1.807 0.000) 3.613 1.992 ( -3.447 -1.990 0.000) 3.980 2.043 ( 7.215 4.165 0.000) 8.331 2.121 ( -6.365 -3.675 0.000) 7.350 2.162 ( 5.353 3.091 0.000) 6.182 2.340 ( 16.883 9.748 0.000) 19.495 2.416 ( 15.153 8.749 0.000) 17.498 2.586 ( -0.285 -0.164 0.000) 0.329 2.691 ( 1.270 0.733 0.000) 1.466 2.826 ( 0.841 0.485 0.000) 0.971 2.944 ( -3.142 -1.814 0.000) 3.628 2.959 ( 2.507 1.448 0.000) 2.895 3.031 ( -4.380 -2.529 0.000) 5.057 3.163 ( -1.494 -0.863 0.000) 1.725 3.194 ( -0.008 -0.005 0.000) 0.010 3.239 ( -1.533 -0.885 0.000) 1.770 3.297 ( -0.297 -0.172 0.000) 0.343 3.556 ( -1.015 -0.586 0.000) 1.172 3.585 ( -2.951 -1.704 0.000) 3.407 3.636 ( 0.376 0.217 0.000) 0.434 3.654 ( -2.459 -1.420 0.000) 2.839 3.670 ( 0.438 0.253 0.000) 0.506 3.687 ( 1.587 0.916 0.000) 1.833 3.963 ( 6.355 3.669 0.000) 7.338 4.012 ( 6.429 3.712 0.000) 7.424 4.319 ( -1.564 -0.903 0.000) 1.806 4.369 ( -0.932 -0.538 0.000) 1.076 4.402 ( -1.633 -0.943 0.000) 1.885 4.406 ( -1.837 -1.061 0.000) 2.121 4.458 ( -0.322 -0.186 0.000) 0.371 4.478 ( -0.130 -0.075 0.000) 0.150 4.915 ( 2.693 1.555 0.000) 3.110 4.962 ( 0.571 0.330 0.000) 0.659 4.966 ( 2.372 1.369 0.000) 2.739 5.077 ( -2.181 -1.259 0.000) 2.519 5.818 ( -6.595 -3.808 0.000) 7.616 5.838 ( -8.364 -4.829 0.000) 9.658 6.042 ( -0.919 -0.531 0.000) 1.061 6.069 ( -1.383 -0.799 0.000) 1.597 8.665 ( -4.114 -2.375 0.000) 4.751 8.698 ( -3.492 -2.016 0.000) 4.032 12.639 ( 5.095 2.942 0.000) 5.883 12.648 ( 5.041 2.910 0.000) 5.821 12.685 ( 4.385 2.532 0.000) 5.063 12.709 ( 3.059 1.766 0.000) 3.532 12.745 ( 2.601 1.502 0.000) 3.004 12.828 ( 0.886 0.512 0.000) 1.023 12.854 ( 4.132 2.386 0.000) 4.771 12.946 ( 2.148 1.240 0.000) 2.481 13.564 ( 0.222 0.128 0.000) 0.257 13.576 ( 0.344 0.199 0.000) 0.398 ======================= 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 1.97e-04 1.97e-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 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( 7.137 4.121 0.000) 8.242 0.913 ( 5.759 3.325 0.000) 6.650 1.146 ( 2.195 1.267 0.000) 2.534 1.182 ( -0.088 -0.051 0.000) 0.101 1.277 ( 3.476 2.007 0.000) 4.014 1.295 ( 1.379 0.796 0.000) 1.593 1.411 ( -0.729 -0.421 0.000) 0.842 1.435 ( -1.375 -0.794 0.000) 1.588 1.758 ( -0.652 -0.376 0.000) 0.752 1.801 ( -1.073 -0.620 0.000) 1.239 1.903 ( -3.074 -1.775 0.000) 3.549 2.019 ( -2.125 -1.227 0.000) 2.453 2.148 ( 2.437 1.407 0.000) 2.813 2.203 ( 0.079 0.046 0.000) 0.092 2.616 ( 2.107 1.217 0.000) 2.433 2.658 ( -1.310 -0.756 0.000) 1.512 2.678 ( 10.026 5.788 0.000) 11.577 2.721 ( 9.342 5.394 0.000) 10.787 2.876 ( -2.851 -1.646 0.000) 3.292 2.905 ( 2.868 1.656 0.000) 3.312 2.908 ( -5.748 -3.319 0.000) 6.637 2.992 ( 0.351 0.203 0.000) 0.405 3.140 ( -0.486 -0.281 0.000) 0.561 3.209 ( 0.619 0.357 0.000) 0.715 3.236 ( 0.575 0.332 0.000) 0.664 3.301 ( 0.093 0.054 0.000) 0.108 3.522 ( -0.948 -0.547 0.000) 1.095 3.533 ( -0.647 -0.373 0.000) 0.747 3.567 ( -3.932 -2.270 0.000) 4.541 3.630 ( -0.479 -0.277 0.000) 0.553 3.686 ( 0.903 0.521 0.000) 1.043 3.715 ( 0.399 0.230 0.000) 0.461 4.085 ( 3.061 1.768 0.000) 3.535 4.143 ( 3.633 2.097 0.000) 4.195 4.295 ( -0.449 -0.259 0.000) 0.518 4.350 ( -0.552 -0.319 0.000) 0.637 4.367 ( -1.139 -0.658 0.000) 1.316 4.375 ( -0.648 -0.374 0.000) 0.748 4.457 ( 0.065 0.038 0.000) 0.076 4.474 ( -0.145 -0.084 0.000) 0.168 4.968 ( 1.477 0.853 0.000) 1.706 4.968 ( 0.052 0.030 0.000) 0.060 5.007 ( 0.941 0.543 0.000) 1.086 5.038 ( -0.972 -0.561 0.000) 1.122 5.682 ( -3.852 -2.224 0.000) 4.448 5.694 ( -3.298 -1.904 0.000) 3.808 6.027 ( -0.280 -0.162 0.000) 0.324 6.042 ( -0.752 -0.434 0.000) 0.868 8.599 ( -1.467 -0.847 0.000) 1.694 8.641 ( -1.273 -0.735 0.000) 1.470 12.693 ( 0.532 0.307 0.000) 0.614 12.739 ( 2.527 1.459 0.000) 2.918 12.757 ( 2.108 1.217 0.000) 2.434 12.778 ( 0.219 0.126 0.000) 0.253 12.796 ( 2.317 1.338 0.000) 2.675 12.840 ( 0.154 0.089 0.000) 0.178 12.936 ( 2.581 1.490 0.000) 2.980 12.971 ( -0.095 -0.055 0.000) 0.109 13.567 ( 0.042 0.024 0.000) 0.049 13.583 ( 0.200 0.116 0.000) 0.231 ======================= 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 1.97e-04 1.97e-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 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.278 ( 6.163 10.675 -2.060) 12.497 0.728 ( 7.478 12.952 0.253) 14.958 0.761 ( -0.546 -0.946 -0.444) 1.179 0.834 ( 4.594 7.957 0.671) 9.212 0.985 ( 3.223 5.582 -0.247) 6.451 1.051 ( 2.425 4.201 0.866) 4.928 1.331 ( 10.855 18.802 -0.086) 21.711 1.363 ( 7.005 12.133 0.074) 14.010 1.587 ( 3.452 5.978 -0.400) 6.915 1.634 ( 8.832 15.297 0.397) 17.668 1.649 ( 2.758 4.777 0.547) 5.543 1.665 ( 7.702 13.340 -0.813) 15.425 2.065 ( 0.311 0.538 1.127) 1.287 2.072 ( 1.489 2.579 1.025) 3.149 2.122 ( 0.781 1.353 -0.672) 1.701 2.242 ( 3.500 6.063 -1.234) 7.109 2.563 ( 3.271 5.666 -1.283) 6.667 2.590 ( 0.186 0.323 0.764) 0.850 2.866 ( -1.977 -3.424 0.404) 3.975 2.926 ( -1.248 -2.162 -0.427) 2.533 3.032 ( 0.530 0.917 0.628) 1.231 3.103 ( -0.202 -0.350 -0.063) 0.409 3.217 ( -1.342 -2.324 0.113) 2.686 3.268 ( -1.771 -3.068 -0.159) 3.546 3.371 ( -3.965 -6.868 -0.814) 7.972 3.376 ( -1.209 -2.095 1.216) 2.707 3.502 ( -0.678 -1.175 -0.626) 1.494 3.516 ( -0.917 -1.587 0.446) 1.886 3.584 ( -0.489 -0.847 -0.612) 1.153 3.675 ( 3.527 6.109 -0.271) 7.059 3.699 ( -1.352 -2.342 -0.395) 2.733 3.700 ( 2.712 4.697 0.833) 5.487 3.839 ( 0.883 1.530 0.387) 1.809 3.876 ( 1.578 2.733 0.083) 3.157 4.384 ( -1.184 -2.051 -0.341) 2.392 4.391 ( -0.511 -0.885 0.019) 1.022 4.424 ( -0.623 -1.080 -0.104) 1.251 4.435 ( -1.354 -2.344 0.385) 2.734 4.492 ( 0.167 0.289 0.582) 0.672 4.495 ( 0.825 1.429 -0.409) 1.699 4.842 ( 1.060 1.837 0.005) 2.121 4.891 ( 1.174 2.033 -0.089) 2.349 4.920 ( 1.358 2.352 -0.247) 2.727 5.145 ( -1.164 -2.015 -0.047) 2.328 6.002 ( -2.987 -5.174 0.038) 5.974 6.071 ( -0.544 -0.942 0.101) 1.092 6.085 ( -4.229 -7.325 -0.013) 8.458 6.107 ( -0.589 -1.021 -0.066) 1.181 8.819 ( -3.208 -5.556 0.043) 6.416 8.822 ( -2.491 -4.315 -0.068) 4.983 12.449 ( 3.642 6.307 -0.470) 7.298 12.462 ( 3.327 5.763 0.426) 6.668 12.503 ( 4.118 7.133 0.192) 8.239 12.644 ( 2.254 3.905 -0.063) 4.509 12.669 ( 0.797 1.381 0.659) 1.725 12.724 ( 1.921 3.327 -0.581) 3.886 12.792 ( 1.424 2.466 -0.534) 2.897 12.857 ( 1.630 2.823 0.332) 3.277 13.553 ( 0.271 0.469 0.023) 0.542 13.570 ( 0.026 0.046 -0.005) 0.053 ======================= 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 1.97e-04 1.97e-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 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( 9.249 11.531 -2.081) 14.928 0.746 ( 1.257 3.244 0.821) 3.574 0.965 ( 4.824 9.711 -0.342) 10.848 1.024 ( 7.622 5.827 0.291) 9.598 1.117 ( 5.100 4.448 0.063) 6.767 1.174 ( 5.705 2.731 0.529) 6.347 1.454 ( -0.047 1.368 0.595) 1.493 1.476 ( 0.374 1.036 -0.315) 1.146 1.718 ( 4.451 4.954 -0.789) 6.706 1.745 ( 3.263 3.387 0.647) 4.747 1.986 ( 5.750 9.302 -0.348) 10.941 2.031 ( -1.363 0.373 2.063) 2.501 2.079 ( 7.936 9.096 0.379) 12.077 2.169 ( 5.605 2.405 -0.093) 6.100 2.182 ( 6.683 5.891 -0.081) 8.909 2.257 ( 4.497 1.206 -2.410) 5.243 2.653 ( -1.902 5.858 -0.437) 6.174 2.702 ( 4.544 8.745 0.764) 9.885 2.804 ( -1.142 -4.335 0.497) 4.510 2.878 ( 1.642 -4.013 -0.542) 4.369 3.023 ( -2.526 1.450 0.359) 2.935 3.087 ( -2.494 -0.058 -0.379) 2.524 3.164 ( -0.751 -3.013 0.096) 3.106 3.195 ( -1.812 -3.065 -0.204) 3.567 3.262 ( -2.031 -1.992 -1.189) 3.084 3.322 ( -3.289 0.052 1.637) 3.674 3.470 ( 1.506 -6.590 -0.968) 6.829 3.501 ( 3.599 -6.927 1.019) 7.872 3.557 ( -0.550 -2.297 -0.249) 2.375 3.653 ( -0.641 -2.071 -0.047) 2.169 3.771 ( -1.431 6.098 -0.191) 6.267 3.797 ( -0.479 7.022 0.085) 7.039 3.913 ( 4.638 5.293 0.543) 7.058 3.961 ( 4.409 4.930 -0.220) 6.618 4.339 ( -1.868 -0.998 -0.225) 2.130 4.377 ( -1.362 -1.761 0.279) 2.244 4.388 ( 0.906 -1.534 0.221) 1.795 4.408 ( 0.138 -1.112 -0.349) 1.173 4.491 ( -1.288 1.254 0.712) 1.934 4.510 ( -1.046 1.736 -0.646) 2.127 4.873 ( 1.324 -0.304 0.139) 1.366 4.931 ( 1.544 0.499 -0.161) 1.630 4.974 ( 1.479 3.235 0.099) 3.558 5.105 ( -1.435 -0.677 -0.235) 1.604 5.869 ( -5.064 -6.231 0.033) 8.030 5.906 ( -6.633 -7.998 -0.002) 10.391 6.049 ( -0.775 -0.944 0.195) 1.237 6.080 ( -1.057 -1.201 -0.167) 1.609 8.706 ( -3.704 -3.913 0.007) 5.388 8.729 ( -3.037 -3.544 0.008) 4.667 12.584 ( 4.491 4.233 0.190) 6.174 12.591 ( 5.015 4.944 -0.709) 7.077 12.656 ( 4.565 6.636 0.245) 8.059 12.698 ( 0.794 1.751 1.462) 2.415 12.732 ( 2.431 4.102 -0.845) 4.843 12.795 ( 2.925 1.461 0.073) 3.271 12.843 ( 1.154 3.037 -0.960) 3.388 12.917 ( 2.285 1.537 0.468) 2.793 13.563 ( 0.276 0.433 0.050) 0.516 13.572 ( 0.182 0.055 -0.001) 0.190 ======================= 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 1.97e-04 1.97e-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 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( 8.435 9.876 -1.540) 13.079 0.863 ( 5.293 6.520 1.053) 8.464 1.133 ( 3.748 6.395 -0.301) 7.418 1.181 ( 3.138 4.073 0.296) 5.150 1.223 ( 3.777 1.681 0.467) 4.160 1.263 ( 2.562 0.571 -0.301) 2.642 1.442 ( -1.621 0.799 0.378) 1.846 1.459 ( -1.607 -0.603 -0.072) 1.718 1.790 ( -1.034 2.462 -0.208) 2.679 1.815 ( 0.702 1.737 -0.262) 1.892 1.934 ( -3.834 -3.632 0.718) 5.330 2.031 ( -3.006 -5.099 -0.016) 5.919 2.105 ( 2.508 1.579 0.678) 3.040 2.179 ( 1.469 -1.086 -0.679) 1.949 2.492 ( 11.258 3.744 0.254) 11.867 2.547 ( 11.466 4.765 -0.462) 12.425 2.666 ( -0.063 5.186 -0.229) 5.192 2.706 ( -1.557 -1.150 -0.232) 1.950 2.872 ( 0.464 0.023 -0.142) 0.486 2.885 ( 2.417 3.424 1.006) 4.310 2.990 ( -5.093 -1.761 -0.039) 5.389 3.017 ( -0.562 2.663 -0.398) 2.751 3.138 ( 0.318 -1.783 -0.664) 1.929 3.182 ( 2.159 -1.802 0.454) 2.849 3.242 ( -1.218 0.805 -0.240) 1.480 3.281 ( -0.019 -1.340 0.324) 1.379 3.418 ( 1.401 -8.185 -0.992) 8.363 3.478 ( 2.599 -8.658 1.152) 9.112 3.530 ( 0.037 -1.366 -0.262) 1.392 3.626 ( -0.163 -1.954 0.046) 1.961 3.792 ( -2.775 6.769 0.194) 7.318 3.833 ( -3.589 8.272 -0.231) 9.020 4.047 ( 3.883 3.635 0.255) 5.325 4.092 ( 4.338 3.095 -0.086) 5.330 4.307 ( -0.984 0.098 0.195) 1.008 4.340 ( -0.711 -1.491 -0.134) 1.657 4.410 ( 0.506 2.264 0.213) 2.329 4.415 ( -0.114 2.318 -0.345) 2.346 4.472 ( -1.978 1.061 0.590) 2.321 4.495 ( -2.106 1.326 -0.592) 2.558 4.884 ( 1.938 -2.936 0.144) 3.521 4.948 ( 1.780 -2.904 -0.097) 3.408 5.031 ( 0.226 4.712 0.318) 4.728 5.090 ( -1.402 2.426 -0.356) 2.825 5.717 ( -4.962 -6.269 0.014) 7.995 5.722 ( -4.368 -5.862 -0.001) 7.311 6.029 ( -0.454 -0.636 0.212) 0.810 6.050 ( -0.963 -1.009 -0.194) 1.408 8.622 ( -2.381 -1.658 -0.031) 2.901 8.656 ( -1.861 -1.950 0.062) 2.696 12.683 ( 2.743 1.972 0.010) 3.379 12.701 ( 2.479 1.909 -0.718) 3.210 12.733 ( 1.713 2.511 0.511) 3.082 12.783 ( 2.765 4.171 0.983) 5.100 12.795 ( 0.443 3.113 -0.749) 3.232 12.842 ( 0.837 1.155 0.474) 1.503 12.901 ( 2.570 1.838 -0.931) 3.294 12.957 ( 1.308 -0.242 0.314) 1.367 13.568 ( -0.022 0.216 0.018) 0.218 13.579 ( 0.389 0.055 0.060) 0.397 ======================= 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 1.97e-04 1.97e-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 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( -1.732 2.999 -0.751) 3.544 0.976 ( -1.400 2.424 0.947) 2.955 1.191 ( -1.690 2.927 -0.582) 3.430 1.199 ( -1.347 2.333 0.483) 2.737 1.282 ( 0.802 -1.389 0.044) 1.605 1.290 ( 0.404 -0.699 -0.329) 0.872 1.432 ( -0.900 1.559 0.332) 1.830 1.440 ( -0.544 0.942 -0.039) 1.089 1.793 ( -1.873 3.244 -0.244) 3.754 1.806 ( -0.751 1.301 -0.885) 1.744 1.861 ( 0.972 -1.683 0.759) 2.087 1.977 ( 1.565 -2.711 0.480) 3.167 2.149 ( 0.314 -0.544 0.437) 0.766 2.175 ( 1.286 -2.228 -0.340) 2.595 2.596 ( 2.282 -3.952 -1.404) 4.775 2.627 ( 0.129 -0.224 1.613) 1.633 2.767 ( 1.630 -2.823 -0.873) 3.374 2.776 ( 2.079 -3.601 0.445) 4.182 2.800 ( 0.026 -0.044 0.022) 0.056 2.861 ( -1.491 2.583 0.469) 3.020 2.982 ( -2.287 3.961 -0.594) 4.612 3.032 ( -1.723 2.984 0.635) 3.504 3.132 ( 0.813 -1.407 -1.136) 1.983 3.203 ( 1.596 -2.765 0.518) 3.234 3.221 ( 0.301 -0.521 0.576) 0.833 3.284 ( 0.818 -1.417 -1.068) 1.954 3.383 ( 3.720 -6.443 -0.429) 7.452 3.447 ( 3.391 -5.873 1.073) 6.866 3.525 ( 0.273 -0.473 -0.405) 0.680 3.614 ( 0.713 -1.234 0.121) 1.430 3.806 ( -3.856 6.679 0.477) 7.727 3.844 ( -5.320 9.215 -0.425) 10.649 4.101 ( 0.136 -0.235 0.198) 0.335 4.148 ( 0.755 -1.308 -0.148) 1.517 4.305 ( -0.582 1.008 0.902) 1.473 4.322 ( 0.376 -0.652 -0.776) 1.081 4.428 ( -2.510 4.347 -0.038) 5.019 4.434 ( -2.461 4.262 0.004) 4.921 4.457 ( -0.262 0.454 0.205) 0.563 4.480 ( -0.437 0.757 -0.265) 0.914 4.886 ( 2.129 -3.687 0.268) 4.266 4.946 ( 2.175 -3.768 -0.257) 4.358 5.064 ( -2.454 4.250 0.070) 4.908 5.091 ( -1.845 3.195 -0.053) 3.690 5.631 ( 1.507 -2.610 -0.022) 3.014 5.649 ( 1.360 -2.355 0.017) 2.719 6.023 ( 0.138 -0.238 0.202) 0.342 6.034 ( 0.170 -0.294 -0.188) 0.388 8.592 ( -0.122 0.211 -0.039) 0.246 8.630 ( 0.231 -0.400 0.076) 0.468 12.710 ( -0.697 1.208 0.002) 1.395 12.734 ( 0.399 -0.692 0.261) 0.840 12.772 ( -0.077 0.134 -1.492) 1.500 12.807 ( -1.180 2.044 0.871) 2.516 12.838 ( -1.168 2.024 0.999) 2.541 12.851 ( -0.625 1.083 -0.396) 1.312 12.949 ( 0.351 -0.608 -0.865) 1.114 12.955 ( 0.600 -1.040 0.501) 1.301 13.569 ( -0.080 0.138 0.006) 0.160 13.583 ( 0.090 -0.156 0.083) 0.198 ======================= 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 1.97e-04 1.97e-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 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( 7.279 12.608 -2.510) 14.773 0.853 ( 4.118 7.132 1.626) 8.394 1.140 ( 4.065 7.040 -0.093) 8.130 1.158 ( 4.077 7.062 -0.191) 8.156 1.197 ( 2.027 3.511 0.598) 4.098 1.241 ( 1.736 3.008 0.031) 3.473 1.463 ( -0.284 -0.492 0.611) 0.834 1.470 ( -0.671 -1.162 -0.217) 1.359 1.811 ( 1.843 3.192 -1.221) 3.882 1.819 ( 1.856 3.214 0.384) 3.731 1.960 ( -2.775 -4.807 2.676) 6.162 2.014 ( -2.405 -4.165 0.348) 4.822 2.125 ( -1.600 -2.771 -2.014) 3.781 2.146 ( 1.364 2.362 -0.162) 2.732 2.388 ( 5.366 9.294 0.041) 10.732 2.460 ( 6.310 10.929 -0.024) 12.620 2.711 ( -2.528 -4.379 -1.692) 5.332 2.711 ( -1.674 -2.899 1.506) 3.671 2.866 ( 3.344 5.792 -1.658) 6.891 2.883 ( 3.929 6.806 2.373) 8.209 3.027 ( -0.953 -1.650 0.390) 1.945 3.047 ( -2.917 -5.053 -1.073) 5.933 3.112 ( -0.403 -0.698 -0.340) 0.875 3.133 ( -0.719 -1.245 0.093) 1.440 3.263 ( 0.742 1.285 -2.184) 2.641 3.316 ( -1.074 -1.859 2.364) 3.193 3.363 ( -2.238 -3.877 -1.618) 4.760 3.367 ( -2.631 -4.558 1.668) 5.521 3.522 ( -0.398 -0.690 -0.210) 0.824 3.613 ( -0.985 -1.706 0.151) 1.976 3.862 ( 2.281 3.951 -0.229) 4.568 3.914 ( 2.790 4.832 0.122) 5.581 4.030 ( 2.693 4.664 0.449) 5.404 4.066 ( 2.459 4.258 -0.179) 4.920 4.327 ( -0.487 -0.844 -0.598) 1.144 4.330 ( -0.723 -1.253 0.786) 1.646 4.410 ( 1.477 2.559 0.206) 2.962 4.419 ( 1.342 2.324 -0.441) 2.719 4.507 ( 0.195 0.338 0.886) 0.968 4.534 ( 0.246 0.426 -0.940) 1.061 4.850 ( -0.751 -1.300 0.196) 1.514 4.913 ( -1.083 -1.877 -0.203) 2.176 5.054 ( 2.351 4.073 0.484) 4.727 5.116 ( 0.892 1.545 -0.494) 1.851 5.729 ( -4.122 -7.139 0.030) 8.243 5.731 ( -5.013 -8.683 -0.002) 10.026 6.030 ( -0.497 -0.860 0.298) 1.037 6.053 ( -0.789 -1.367 -0.272) 1.602 8.637 ( -1.528 -2.647 -0.026) 3.057 8.663 ( -1.605 -2.780 0.071) 3.210 12.664 ( 2.111 3.656 0.303) 4.232 12.686 ( 2.110 3.654 -1.652) 4.531 12.741 ( 1.503 2.604 1.820) 3.515 12.780 ( 2.867 4.965 0.667) 5.772 12.819 ( 2.216 3.837 -0.487) 4.458 12.821 ( 0.845 1.464 -0.360) 1.728 12.898 ( 1.234 2.137 -1.324) 2.800 12.936 ( 0.205 0.355 0.883) 0.973 13.572 ( 0.202 0.349 0.107) 0.417 13.573 ( 0.038 0.066 0.000) 0.076 ======================= 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 1.97e-04 1.97e-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 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 2.996 7.389 -0.716) 8.005 1.003 ( 3.270 6.313 0.950) 7.173 1.247 ( 1.049 3.907 -0.466) 4.072 1.251 ( 0.039 2.643 0.405) 2.674 1.258 ( 0.889 2.469 0.278) 2.639 1.277 ( 0.535 0.804 -0.557) 1.114 1.451 ( -0.233 -0.096 0.021) 0.253 1.453 ( -0.281 0.427 0.417) 0.659 1.796 ( -1.049 -4.309 -0.655) 4.482 1.827 ( -1.428 -1.770 -2.175) 3.147 1.911 ( -2.125 2.808 1.644) 3.886 1.929 ( -0.204 -2.769 1.448) 3.131 2.130 ( 1.532 0.999 -0.478) 1.891 2.179 ( -1.290 2.887 0.247) 3.172 2.512 ( 2.570 -1.445 -0.566) 3.002 2.582 ( 5.439 -3.758 0.043) 6.611 2.646 ( -0.030 -0.982 0.642) 1.173 2.690 ( 2.837 -2.620 0.090) 3.863 2.874 ( -4.174 1.315 0.397) 4.395 2.922 ( -3.659 -3.189 -0.077) 4.854 3.016 ( 3.902 3.955 0.028) 5.556 3.063 ( 3.443 0.622 -0.637) 3.557 3.099 ( -1.250 -1.843 0.464) 2.275 3.109 ( -0.453 -2.248 -0.805) 2.430 3.250 ( -2.599 0.515 1.484) 3.036 3.286 ( -0.530 1.208 -2.024) 2.416 3.314 ( 0.996 -2.252 -1.224) 2.750 3.342 ( 2.288 -4.407 1.468) 5.178 3.527 ( 0.118 0.955 -0.179) 0.979 3.588 ( 0.155 -1.736 0.331) 1.774 3.936 ( -1.384 7.526 -0.138) 7.654 3.995 ( -1.125 7.131 0.167) 7.221 4.087 ( 1.291 0.538 0.289) 1.428 4.119 ( 1.228 0.042 -0.070) 1.230 4.304 ( -0.020 -1.772 -0.732) 1.917 4.315 ( -0.129 -0.959 1.035) 1.417 4.449 ( 0.147 0.383 0.251) 0.481 4.472 ( 0.747 1.947 -0.251) 2.100 4.521 ( -0.701 3.796 0.321) 3.873 4.534 ( -1.618 2.720 -0.578) 3.218 4.835 ( 0.529 -1.357 0.256) 1.479 4.880 ( 0.730 -3.114 -0.381) 3.221 5.125 ( 0.530 4.164 0.296) 4.208 5.147 ( -0.526 2.763 -0.214) 2.821 5.588 ( -1.748 -5.698 -0.000) 5.960 5.609 ( -1.418 -4.910 0.004) 5.110 6.019 ( -0.046 -0.362 0.228) 0.430 6.030 ( -0.394 -0.874 -0.213) 0.981 8.602 ( -0.765 -0.375 -0.027) 0.852 8.623 ( -0.457 -1.287 0.089) 1.368 12.722 ( 1.093 1.605 0.418) 1.986 12.728 ( 0.431 0.949 -0.896) 1.374 12.790 ( -0.206 2.956 0.024) 2.963 12.829 ( 0.736 0.904 0.598) 1.311 12.866 ( 0.617 2.939 0.062) 3.003 12.877 ( 0.261 1.878 -0.010) 1.896 12.923 ( 0.618 -0.036 -0.162) 0.640 12.937 ( 0.622 -1.235 -0.225) 1.401 13.572 ( -0.130 0.201 0.034) 0.241 13.578 ( 0.247 -0.086 0.108) 0.283 ======================= 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 1.97e-04 1.97e-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 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 43 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( -0.008 -0.014 0.530) 0.531 1.073 ( 0.008 0.014 0.530) 0.531 1.269 ( -0.283 -0.489 -0.083) 0.571 1.269 ( 0.283 0.489 -0.083) 0.571 1.295 ( 0.000 0.000 0.470) 0.470 1.317 ( -0.000 -0.000 -1.079) 1.079 1.452 ( -0.000 -0.000 -0.023) 0.023 1.462 ( 0.000 0.000 0.482) 0.482 1.750 ( -0.906 -1.569 -1.489) 2.345 1.750 ( 0.906 1.569 -1.489) 2.345 1.935 ( -0.471 -0.815 1.352) 1.647 1.935 ( 0.471 0.815 1.352) 1.647 2.157 ( -0.000 -0.000 -0.369) 0.369 2.248 ( -0.000 -0.000 0.338) 0.338 2.480 ( -0.446 -0.772 -0.233) 0.922 2.480 ( 0.446 0.772 -0.233) 0.922 2.653 ( -0.523 -0.906 0.351) 1.104 2.653 ( 0.523 0.906 0.351) 1.104 2.886 ( -0.007 -0.012 0.229) 0.229 2.886 ( 0.007 0.012 0.229) 0.229 3.012 ( 0.000 0.000 1.117) 1.117 3.068 ( -0.000 -0.000 -1.298) 1.298 3.105 ( -0.323 -0.559 -0.616) 0.892 3.105 ( 0.323 0.559 -0.616) 0.892 3.261 ( 0.000 0.000 3.287) 3.287 3.294 ( -0.046 -0.079 -0.239) 0.256 3.294 ( 0.046 0.079 -0.239) 0.256 3.305 ( -0.000 -0.000 -3.126) 3.126 3.555 ( -0.779 -1.350 0.184) 1.569 3.555 ( 0.779 1.350 0.184) 1.569 4.063 ( -1.368 -2.369 -0.154) 2.740 4.063 ( 1.368 2.369 -0.154) 2.740 4.088 ( 0.000 0.000 0.367) 0.367 4.110 ( -0.000 -0.000 -0.161) 0.161 4.281 ( -0.672 -1.163 0.496) 1.432 4.281 ( 0.672 1.163 0.496) 1.432 4.448 ( -0.000 -0.000 0.246) 0.246 4.488 ( -0.000 -0.000 -0.349) 0.349 4.570 ( -0.103 -0.179 -0.118) 0.237 4.570 ( 0.103 0.179 -0.118) 0.237 4.835 ( -0.613 -1.062 -0.157) 1.236 4.835 ( 0.613 1.062 -0.157) 1.236 5.178 ( -0.221 -0.382 0.061) 0.445 5.178 ( 0.221 0.382 0.061) 0.445 5.521 ( -0.000 -0.000 0.045) 0.045 5.552 ( -0.000 -0.000 -0.039) 0.039 6.018 ( -0.147 -0.255 0.005) 0.295 6.018 ( 0.147 0.255 0.005) 0.295 8.604 ( -0.286 -0.495 0.037) 0.572 8.604 ( 0.286 0.495 0.037) 0.572 12.738 ( -0.000 -0.000 -1.368) 1.368 12.740 ( -0.000 -0.000 1.124) 1.124 12.835 ( -0.275 -0.477 -0.270) 0.613 12.835 ( 0.275 0.477 -0.270) 0.613 12.898 ( -0.034 -0.059 0.159) 0.173 12.898 ( 0.034 0.059 0.159) 0.173 12.900 ( 0.000 0.000 1.751) 1.751 12.932 ( -0.000 -0.000 -1.506) 1.506 13.576 ( -0.070 -0.120 0.082) 0.161 13.576 ( 0.070 0.120 0.082) 0.161 ======================= 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 1.97e-04 1.97e-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 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.206 ( 0.000 -0.000 10.619) 10.619 0.206 ( 0.000 0.000 10.619) 10.619 0.364 ( 0.000 0.000 18.320) 18.320 0.521 ( 0.000 -0.000 -5.079) 5.079 0.521 ( 0.000 0.000 -5.079) 5.079 0.856 ( 0.000 0.000 -6.261) 6.261 0.915 ( -0.000 0.000 0.680) 0.680 0.957 ( 0.000 -0.000 -1.650) 1.650 1.467 ( 0.000 0.000 0.495) 0.495 1.467 ( 0.000 0.000 0.495) 0.495 1.488 ( -0.000 -0.000 -0.341) 0.341 1.488 ( -0.000 0.000 -0.341) 0.341 1.973 ( 0.000 0.000 0.770) 0.770 1.973 ( 0.000 0.000 0.770) 0.770 2.003 ( 0.000 0.000 -0.478) 0.478 2.003 ( 0.000 0.000 -0.478) 0.478 2.568 ( 0.000 0.000 1.218) 1.218 2.641 ( 0.000 -0.000 -1.875) 1.875 2.944 ( 0.000 -0.000 0.201) 0.201 2.944 ( 0.000 0.000 0.201) 0.201 2.953 ( 0.000 0.000 -0.175) 0.175 2.953 ( -0.000 0.000 -0.175) 0.175 3.273 ( 0.000 0.000 1.339) 1.339 3.327 ( 0.000 -0.000 -0.970) 0.970 3.405 ( 0.000 0.000 1.127) 1.127 3.405 ( 0.000 0.000 1.127) 1.127 3.459 ( 0.000 -0.000 -1.120) 1.120 3.459 ( 0.000 0.000 -1.120) 1.120 3.674 ( 0.000 0.000 1.722) 1.722 3.704 ( 0.000 0.000 1.083) 1.083 3.704 ( 0.000 -0.000 1.083) 1.083 3.754 ( 0.000 -0.000 -1.677) 1.677 3.759 ( 0.000 0.000 -1.196) 1.196 3.759 ( -0.000 0.000 -1.196) 1.196 4.421 ( 0.000 0.000 0.413) 0.413 4.440 ( 0.000 0.000 -0.366) 0.366 4.441 ( 0.000 -0.000 0.022) 0.022 4.441 ( 0.000 0.000 0.022) 0.022 4.443 ( 0.000 0.000 -0.035) 0.035 4.443 ( -0.000 0.000 -0.035) 0.035 4.812 ( 0.000 -0.000 0.721) 0.721 4.812 ( -0.000 0.000 0.721) 0.721 4.845 ( 0.000 0.000 -0.676) 0.676 4.845 ( 0.000 0.000 -0.676) 0.676 6.097 ( -0.000 0.000 0.489) 0.489 6.122 ( 0.000 -0.000 -0.549) 0.549 6.232 ( 0.000 0.000 0.296) 0.296 6.244 ( 0.000 -0.000 -0.226) 0.226 8.967 ( 0.000 0.000 0.097) 0.097 8.971 ( 0.000 -0.000 -0.093) 0.093 12.305 ( 0.000 -0.000 0.475) 0.475 12.305 ( -0.000 0.000 0.475) 0.475 12.332 ( 0.000 0.000 -0.705) 0.705 12.332 ( 0.000 0.000 -0.705) 0.705 12.653 ( 0.000 -0.000 1.428) 1.428 12.653 ( 0.000 0.000 1.428) 1.428 12.715 ( 0.000 0.000 -1.198) 1.198 12.715 ( 0.000 0.000 -1.198) 1.198 13.546 ( 0.000 -0.000 0.406) 0.406 13.565 ( 0.000 0.000 -0.405) 0.405 ======================= 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 1.97e-04 1.97e-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 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.331 ( 1.815 -0.911 14.694) 14.834 0.485 ( 15.128 9.379 4.159) 18.279 0.659 ( 8.593 5.838 -3.238) 10.881 0.768 ( -1.452 -1.827 -7.086) 7.461 0.868 ( 31.450 17.184 3.004) 35.964 0.930 ( 2.498 2.132 0.829) 3.387 0.960 ( 12.443 12.519 -1.656) 17.729 1.008 ( 15.102 4.409 -1.171) 15.776 1.504 ( 3.133 1.367 0.241) 3.427 1.520 ( 3.012 2.898 -0.540) 4.214 1.540 ( 4.460 1.614 0.762) 4.804 1.562 ( 4.899 3.210 -0.096) 5.858 2.034 ( 2.359 1.923 -0.327) 3.061 2.041 ( 1.888 5.828 0.425) 6.141 2.069 ( 6.080 -0.221 0.044) 6.084 2.106 ( 6.264 3.490 -0.202) 7.173 2.512 ( 0.834 -0.826 1.598) 1.983 2.600 ( -2.413 -1.380 -2.204) 3.547 2.921 ( -1.702 -0.784 0.629) 1.977 2.948 ( -0.769 -0.484 -0.526) 1.050 3.013 ( 2.651 2.089 1.266) 3.605 3.087 ( 1.283 0.827 -2.145) 2.633 3.258 ( -1.462 -0.666 1.134) 1.966 3.303 ( -2.002 -1.321 -0.861) 2.549 3.408 ( -1.585 -0.275 1.210) 2.013 3.462 ( -2.046 -0.092 -1.072) 2.311 3.494 ( 3.068 1.217 -0.240) 3.309 3.522 ( 4.543 1.126 -1.718) 4.986 3.586 ( -2.813 -2.278 0.364) 3.638 3.605 ( -1.873 -1.707 -0.536) 2.590 3.687 ( -2.313 0.604 1.014) 2.597 3.729 ( -1.347 -1.963 -1.219) 2.675 3.815 ( 1.896 1.271 0.404) 2.318 3.826 ( 2.762 2.166 -0.305) 3.523 4.409 ( -0.999 -0.646 0.313) 1.230 4.420 ( -1.177 -1.094 -0.116) 1.611 4.443 ( 0.302 -0.220 0.253) 0.451 4.455 ( 0.104 1.362 -0.136) 1.373 4.459 ( 0.980 -0.353 -0.167) 1.055 4.482 ( -0.066 0.834 -1.003) 1.306 4.822 ( 1.189 0.131 0.722) 1.397 4.856 ( 0.972 0.830 -0.732) 1.473 4.889 ( 3.249 1.350 0.884) 3.628 5.041 ( 6.071 3.700 -9.133) 11.574 6.089 ( -0.733 -0.354 0.413) 0.913 6.104 ( -2.793 -1.677 0.657) 3.323 6.131 ( -3.340 -1.848 1.970) 4.295 6.184 ( -4.814 -2.804 -0.550) 5.598 8.897 ( -3.994 -2.466 0.697) 4.745 8.908 ( -4.512 -2.536 -0.011) 5.176 12.358 ( 4.725 2.062 0.453) 5.175 12.380 ( 4.886 3.895 1.006) 6.329 12.390 ( 4.723 2.963 -0.369) 5.588 12.511 ( 5.842 3.053 -5.584) 8.639 12.672 ( 1.084 1.333 1.591) 2.342 12.691 ( 2.967 1.002 1.703) 3.564 12.742 ( 2.435 0.419 -1.094) 2.702 12.778 ( 3.443 2.631 -2.522) 5.014 13.549 ( 0.254 0.159 0.342) 0.455 13.566 ( 0.056 0.027 -0.363) 0.368 ======================= 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 1.97e-04 1.97e-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 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.421 ( 8.377 2.371 7.493) 11.486 0.683 ( -0.745 0.462 -3.635) 3.739 0.804 ( 10.716 5.364 1.230) 12.046 0.894 ( 8.063 5.761 -2.496) 10.219 1.039 ( 7.162 3.555 1.134) 8.075 1.105 ( 6.144 4.739 -1.584) 7.919 1.399 ( 8.335 4.560 0.767) 9.532 1.424 ( 5.932 3.715 -0.283) 7.005 1.644 ( 6.022 2.378 0.939) 6.542 1.678 ( 4.801 3.793 -0.526) 6.141 1.734 ( 19.465 11.577 0.925) 22.666 1.763 ( 19.585 10.699 -0.298) 22.319 2.075 ( -1.816 0.816 1.761) 2.658 2.128 ( 3.905 4.173 0.708) 5.759 2.154 ( 4.451 1.954 -1.144) 4.993 2.208 ( 1.486 -2.363 -1.971) 3.417 2.575 ( 5.110 0.637 0.517) 5.175 2.595 ( 1.746 3.080 -0.248) 3.549 2.874 ( -2.519 -0.476 0.746) 2.670 2.919 ( -0.708 -1.608 -1.090) 2.068 3.027 ( -2.244 -0.225 1.478) 2.697 3.082 ( -0.865 -1.042 -0.851) 1.600 3.211 ( -2.295 -1.329 0.503) 2.699 3.234 ( -3.224 -2.041 -0.516) 3.851 3.328 ( -4.186 -3.629 0.041) 5.540 3.336 ( -5.411 -1.265 -0.283) 5.564 3.564 ( 2.331 1.096 0.846) 2.711 3.600 ( 3.045 1.692 -0.448) 3.512 3.610 ( 2.052 1.018 0.638) 2.377 3.639 ( 3.225 -0.987 -0.592) 3.424 3.654 ( -1.588 1.610 0.264) 2.277 3.685 ( -1.659 -0.682 -1.135) 2.123 3.857 ( 2.409 2.070 1.006) 3.332 3.889 ( 3.278 1.655 -0.422) 3.696 4.370 ( -1.916 -1.488 0.464) 2.471 4.389 ( -1.352 -0.605 -0.321) 1.516 4.435 ( -0.428 -1.385 0.126) 1.455 4.445 ( -1.897 0.193 -0.320) 1.933 4.469 ( -0.584 1.101 0.126) 1.253 4.478 ( 0.306 -1.108 -0.195) 1.166 4.861 ( 2.266 1.524 0.794) 2.844 4.899 ( 2.562 1.206 -0.775) 2.936 4.952 ( 2.063 0.930 1.937) 2.979 5.087 ( -0.489 -0.314 -4.054) 4.095 5.981 ( -6.378 -3.650 1.238) 7.452 6.027 ( -7.365 -4.242 -0.907) 8.548 6.074 ( -1.571 -0.741 0.675) 1.864 6.096 ( -1.176 -0.826 -0.375) 1.485 8.784 ( -5.480 -3.121 0.216) 6.310 8.793 ( -4.666 -2.746 -0.154) 5.417 12.494 ( 6.922 3.329 0.402) 7.691 12.522 ( 5.572 5.238 0.084) 7.648 12.531 ( 7.077 2.613 0.426) 7.556 12.620 ( 3.809 2.740 -2.903) 5.517 12.710 ( 1.885 1.193 2.081) 3.051 12.766 ( 3.068 1.913 0.323) 3.630 12.795 ( 3.208 0.544 0.439) 3.283 12.864 ( 3.256 2.467 -1.641) 4.403 13.557 ( 0.380 0.262 0.188) 0.498 13.568 ( 0.141 0.067 -0.266) 0.308 ======================= 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 1.97e-04 1.97e-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 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 12.084 4.713 2.126) 13.143 0.746 ( 5.173 4.416 -1.897) 7.061 1.020 ( 8.486 4.338 0.987) 9.581 1.081 ( 7.001 4.708 -1.584) 8.584 1.188 ( 4.665 2.633 1.019) 5.453 1.235 ( 3.585 2.412 -0.937) 4.421 1.442 ( -1.034 -0.084 0.554) 1.176 1.465 ( -0.622 -0.630 -0.447) 0.991 1.762 ( 3.218 1.074 0.747) 3.473 1.780 ( 2.991 2.349 0.189) 3.808 1.990 ( -2.751 -1.695 0.429) 3.260 2.069 ( 1.454 1.618 0.570) 2.249 2.087 ( -0.800 1.084 -1.112) 1.747 2.161 ( 4.800 1.096 -0.738) 4.978 2.352 ( 15.701 10.655 1.182) 19.012 2.405 ( 16.167 6.900 -1.075) 17.610 2.605 ( 0.595 -1.134 1.832) 2.235 2.679 ( 0.134 2.063 -1.282) 2.432 2.841 ( 1.319 0.267 1.613) 2.101 2.933 ( 0.614 2.335 -2.200) 3.267 2.961 ( -1.986 -2.703 1.345) 3.613 3.021 ( -3.918 -2.621 -1.065) 4.833 3.166 ( -1.205 -0.997 0.320) 1.596 3.188 ( -0.285 -0.354 -0.573) 0.731 3.248 ( -1.174 -0.974 0.902) 1.772 3.289 ( -0.964 0.696 -0.826) 1.448 3.573 ( -1.023 -0.543 1.668) 2.030 3.594 ( -1.091 -4.502 0.904) 4.720 3.635 ( -3.529 3.250 -0.537) 4.827 3.646 ( -2.393 0.258 -0.846) 2.551 3.662 ( 2.465 -1.202 -0.378) 2.769 3.681 ( 1.875 0.229 -0.539) 1.964 3.971 ( 6.037 4.055 0.833) 7.319 4.006 ( 6.497 3.411 -0.628) 7.365 4.325 ( -1.530 -0.875 0.653) 1.880 4.359 ( -1.120 -0.725 -0.872) 1.594 4.404 ( -1.504 -0.992 0.112) 1.805 4.406 ( -1.825 -0.906 0.004) 2.038 4.462 ( -0.619 0.417 0.353) 0.826 4.476 ( 0.215 -0.659 -0.249) 0.736 4.923 ( 2.627 1.592 0.793) 3.172 4.959 ( 2.437 1.380 -0.707) 2.888 4.977 ( 0.193 0.461 1.502) 1.583 5.058 ( -1.388 -1.260 -1.902) 2.671 5.821 ( -6.920 -3.959 0.308) 7.978 5.835 ( -8.132 -4.709 -0.308) 9.402 6.046 ( -1.126 -0.387 0.427) 1.265 6.065 ( -1.232 -0.952 -0.370) 1.600 8.670 ( -4.021 -2.346 0.477) 4.679 8.693 ( -3.611 -2.040 -0.507) 4.178 12.640 ( 5.327 2.514 0.262) 5.896 12.656 ( 4.714 2.707 0.545) 5.463 12.674 ( 5.250 2.545 -0.845) 5.895 12.696 ( 2.086 2.809 -0.873) 3.606 12.766 ( 3.022 1.039 1.563) 3.558 12.816 ( 1.038 1.513 -1.008) 2.094 12.872 ( 3.996 0.970 1.565) 4.400 12.935 ( 2.118 1.731 -1.147) 2.966 13.565 ( 0.209 0.147 0.094) 0.272 13.573 ( 0.297 0.199 -0.249) 0.436 ======================= 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 1.97e-04 1.97e-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 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( 7.618 3.253 0.658) 8.310 0.909 ( 5.701 4.301 -0.436) 7.155 1.151 ( 2.007 0.728 0.564) 2.208 1.177 ( -0.193 0.439 -0.458) 0.663 1.274 ( 3.144 1.913 -0.114) 3.682 1.289 ( 1.686 0.655 -0.599) 1.905 1.417 ( -0.953 -0.158 0.494) 1.085 1.433 ( -1.212 -0.796 -0.212) 1.465 1.766 ( -0.697 -0.492 0.874) 1.222 1.799 ( -1.156 -1.113 -0.362) 1.645 1.908 ( -2.718 -1.340 0.768) 3.126 1.990 ( -2.272 -0.838 -2.604) 3.556 2.168 ( 1.854 1.596 1.735) 2.999 2.205 ( 0.613 -0.132 0.071) 0.631 2.615 ( 0.846 3.977 0.155) 4.069 2.644 ( 2.426 -2.993 -1.088) 4.003 2.698 ( 9.945 3.791 1.583) 10.760 2.727 ( 7.309 6.920 0.345) 10.071 2.881 ( -3.929 -0.463 0.450) 3.982 2.902 ( -1.473 -4.296 -0.437) 4.562 2.914 ( -0.633 1.011 0.720) 1.393 2.974 ( 0.256 0.673 -1.764) 1.905 3.146 ( -0.078 -0.847 0.705) 1.104 3.194 ( 0.342 0.280 -1.378) 1.447 3.247 ( 0.512 0.576 1.166) 1.398 3.295 ( 0.521 -0.109 -0.736) 0.909 3.520 ( -1.843 -0.735 0.200) 1.994 3.547 ( -2.971 -0.429 0.020) 3.002 3.567 ( -1.402 -1.598 0.898) 2.308 3.623 ( -0.453 -0.382 -0.836) 1.025 3.690 ( 1.588 -0.686 0.373) 1.770 3.710 ( -0.043 1.231 -0.504) 1.331 4.093 ( 3.008 1.916 0.846) 3.665 4.134 ( 3.519 1.954 -0.889) 4.122 4.303 ( -0.763 0.405 0.741) 1.137 4.340 ( 0.291 -1.449 -0.898) 1.730 4.369 ( -1.699 0.410 0.160) 1.755 4.374 ( -0.556 -0.901 -0.077) 1.062 4.460 ( -0.083 0.195 0.318) 0.382 4.472 ( 0.020 -0.310 -0.197) 0.368 4.974 ( 1.733 0.305 0.663) 1.880 4.978 ( -0.599 0.887 0.975) 1.448 5.002 ( 0.998 0.642 -0.470) 1.277 5.027 ( -0.551 -0.890 -1.070) 1.497 5.683 ( -3.778 -2.201 0.125) 4.374 5.692 ( -3.402 -1.944 -0.224) 3.925 6.029 ( -0.466 -0.008 0.222) 0.516 6.040 ( -0.580 -0.581 -0.210) 0.847 8.604 ( -1.415 -0.877 0.607) 1.772 8.635 ( -1.342 -0.686 -0.655) 1.644 12.699 ( 0.597 0.503 0.627) 1.002 12.733 ( 1.921 0.715 -0.729) 2.175 12.753 ( 2.238 1.076 -0.229) 2.494 12.763 ( 1.561 0.703 -0.690) 1.846 12.818 ( 0.963 1.470 1.387) 2.239 12.842 ( 0.692 0.459 0.140) 0.842 12.939 ( 2.421 0.665 0.346) 2.534 12.965 ( 0.024 0.324 -0.622) 0.702 13.568 ( 0.061 0.026 0.136) 0.152 13.580 ( 0.135 0.161 -0.345) 0.404 ======================= 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 1.97e-04 1.97e-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 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.361 ( 2.751 4.765 9.135) 10.664 0.711 ( -0.903 -1.564 -4.807) 5.135 0.747 ( 7.762 13.443 1.632) 15.609 0.837 ( 5.226 9.052 -0.551) 10.467 0.980 ( 3.280 5.681 -0.212) 6.564 1.044 ( 2.630 4.555 -1.362) 5.433 1.338 ( 9.671 16.751 0.702) 19.355 1.364 ( 7.913 13.706 -0.117) 15.827 1.590 ( 3.426 5.933 0.656) 6.882 1.645 ( 7.450 12.903 0.303) 14.903 1.651 ( 8.208 14.217 -0.590) 16.427 1.653 ( 3.915 6.780 0.310) 7.835 2.068 ( 1.021 1.768 -0.899) 2.231 2.092 ( 1.294 2.241 0.915) 2.744 2.146 ( 0.852 1.476 3.206) 3.631 2.200 ( 1.869 3.237 -3.047) 4.822 2.541 ( 2.589 4.484 -0.853) 5.247 2.597 ( 1.795 3.109 0.125) 3.592 2.882 ( -1.640 -2.840 1.249) 3.509 2.911 ( -1.678 -2.907 -1.079) 3.526 3.054 ( 0.563 0.976 1.470) 1.852 3.093 ( -0.207 -0.359 -1.006) 1.088 3.229 ( -1.365 -2.364 1.085) 2.937 3.260 ( -1.747 -3.027 -0.709) 3.566 3.354 ( -4.166 -7.216 -0.826) 8.373 3.393 ( -1.308 -2.266 0.448) 2.655 3.491 ( -0.922 -1.597 -0.407) 1.888 3.520 ( -0.340 -0.589 -0.039) 0.681 3.586 ( 0.111 0.193 1.054) 1.077 3.665 ( 3.019 5.229 -0.899) 6.105 3.683 ( -0.528 -0.915 -0.949) 1.420 3.713 ( 2.078 3.599 0.458) 4.180 3.853 ( 1.141 1.977 0.870) 2.443 3.873 ( 1.376 2.383 -0.396) 2.780 4.383 ( -1.170 -2.027 0.204) 2.349 4.393 ( -0.498 -0.862 0.218) 1.019 4.421 ( -0.815 -1.412 -0.234) 1.648 4.438 ( -1.228 -2.127 -0.131) 2.459 4.486 ( 0.662 1.146 -0.494) 1.413 4.500 ( 0.438 0.759 0.222) 0.904 4.850 ( 1.233 2.135 0.751) 2.577 4.882 ( 1.029 1.782 -0.807) 2.210 4.933 ( 1.557 2.697 1.795) 3.595 5.088 ( 0.238 0.413 -4.943) 4.966 6.020 ( -3.430 -5.941 1.536) 7.029 6.066 ( -2.463 -4.266 -0.646) 4.968 6.089 ( -2.241 -3.882 0.422) 4.502 6.103 ( -0.734 -1.271 -0.338) 1.506 8.821 ( -3.149 -5.454 0.141) 6.299 8.821 ( -2.654 -4.597 -0.002) 5.308 12.445 ( 3.452 5.979 -0.009) 6.903 12.478 ( 3.218 5.574 1.172) 6.543 12.502 ( 4.133 7.158 -0.149) 8.267 12.597 ( 2.822 4.888 -3.319) 6.547 12.711 ( 0.982 1.701 2.312) 3.033 12.732 ( 1.944 3.366 1.180) 4.062 12.775 ( 1.359 2.353 -1.123) 2.940 12.845 ( 2.062 3.572 -1.454) 4.373 13.555 ( 0.240 0.416 0.242) 0.538 13.567 ( 0.048 0.083 -0.299) 0.314 ======================= 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 1.97e-04 1.97e-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 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( 8.391 8.553 2.343) 12.209 0.733 ( 2.253 4.669 -2.071) 5.582 0.967 ( 4.920 9.414 0.504) 10.634 1.022 ( 6.831 6.213 -0.469) 9.245 1.122 ( 5.357 4.787 0.408) 7.196 1.172 ( 5.689 2.753 -0.710) 6.360 1.467 ( -0.254 1.161 0.363) 1.243 1.468 ( 0.527 1.421 -0.294) 1.544 1.712 ( 4.705 4.378 0.196) 6.430 1.757 ( 3.315 4.068 0.423) 5.265 1.992 ( 4.165 8.733 0.942) 9.721 2.068 ( 8.482 9.696 -0.313) 12.886 2.092 ( -1.360 1.857 2.758) 3.592 2.137 ( -2.008 -1.650 -3.045) 4.003 2.198 ( 10.850 4.959 0.775) 11.955 2.210 ( 9.077 4.777 -1.258) 10.334 2.643 ( -0.135 6.099 -0.379) 6.112 2.722 ( 2.592 8.482 0.923) 8.917 2.816 ( -2.053 -4.908 0.726) 5.369 2.862 ( 3.133 -3.083 -0.989) 4.505 3.038 ( -3.516 0.972 1.189) 3.837 3.071 ( -2.628 -0.316 -1.292) 2.945 3.164 ( -1.814 -3.069 -0.081) 3.566 3.194 ( -0.732 -3.206 0.154) 3.292 3.247 ( -1.779 -2.319 -0.236) 2.932 3.340 ( -3.207 0.570 0.089) 3.259 3.457 ( 1.858 -7.356 -0.352) 7.595 3.515 ( 3.251 -6.236 0.262) 7.037 3.568 ( -0.468 -2.038 1.465) 2.553 3.640 ( -0.467 -2.021 -1.344) 2.471 3.771 ( -0.973 6.259 0.296) 6.341 3.795 ( -0.995 6.887 -0.294) 6.965 3.930 ( 4.329 5.231 1.039) 6.869 3.952 ( 4.396 4.725 -0.801) 6.503 4.341 ( -1.558 -1.155 0.361) 1.973 4.375 ( -1.648 -1.054 -0.442) 2.006 4.394 ( 0.724 -1.292 0.295) 1.510 4.401 ( 0.256 -1.956 -0.228) 1.985 4.496 ( -0.985 1.385 -0.751) 1.859 4.505 ( -1.311 1.606 0.715) 2.193 4.884 ( 1.304 -0.221 0.985) 1.649 4.920 ( 1.702 0.322 -0.971) 1.986 4.992 ( 1.431 3.371 1.709) 4.041 5.078 ( -0.884 -0.091 -2.398) 2.558 5.876 ( -5.369 -6.559 0.595) 8.497 5.901 ( -6.436 -7.775 -0.523) 10.107 6.058 ( -0.877 -0.874 0.637) 1.393 6.074 ( -1.031 -1.333 -0.532) 1.767 8.709 ( -3.654 -3.898 0.345) 5.354 8.726 ( -3.102 -3.567 -0.361) 4.741 12.577 ( 4.856 4.522 -0.376) 6.646 12.595 ( 4.328 3.659 0.802) 5.724 12.652 ( 4.198 6.846 -0.599) 8.053 12.697 ( 2.555 4.492 -1.238) 5.314 12.745 ( 1.059 2.286 1.787) 3.089 12.811 ( 3.703 1.557 1.486) 4.283 12.821 ( 0.998 2.348 -1.212) 2.825 12.914 ( 2.193 2.195 -0.755) 3.193 13.564 ( 0.219 0.400 0.094) 0.465 13.570 ( 0.212 0.100 -0.212) 0.317 ======================= 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 1.97e-04 1.97e-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 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 9.252 8.626 -0.319) 12.654 0.873 ( 5.261 7.636 0.023) 9.273 1.133 ( 3.851 5.992 0.378) 7.133 1.179 ( 3.529 4.643 -0.489) 5.853 1.232 ( 3.264 1.810 0.361) 3.749 1.254 ( 2.164 0.186 -0.540) 2.238 1.450 ( -1.650 0.521 0.278) 1.752 1.456 ( -1.582 -0.246 -0.158) 1.609 1.795 ( -0.408 2.362 0.649) 2.484 1.818 ( -0.207 1.229 0.343) 1.293 1.944 ( -4.719 -2.592 0.512) 5.408 2.008 ( -2.909 -4.454 -2.269) 5.784 2.135 ( 2.539 1.114 2.209) 3.545 2.165 ( 2.494 -1.385 -0.832) 2.972 2.498 ( 10.965 3.144 0.212) 11.408 2.538 ( 11.852 5.395 -0.233) 13.024 2.669 ( -0.456 5.784 0.497) 5.824 2.706 ( -0.782 -1.649 0.227) 1.839 2.867 ( 2.439 1.836 -0.292) 3.067 2.907 ( -0.480 0.400 0.934) 1.124 2.985 ( -4.033 0.194 -0.404) 4.058 2.999 ( -0.990 1.793 -1.133) 2.341 3.131 ( 0.516 -2.231 -0.027) 2.290 3.185 ( 1.507 -1.232 -0.175) 1.954 3.231 ( 0.701 -0.319 -0.472) 0.904 3.293 ( -2.193 -0.774 0.588) 2.399 3.408 ( 2.499 -8.868 0.025) 9.214 3.489 ( 1.909 -7.738 -0.056) 7.970 3.544 ( 0.049 -1.613 1.560) 2.245 3.616 ( -0.048 -1.762 -1.103) 2.079 3.799 ( -2.660 7.043 0.533) 7.547 3.823 ( -3.774 8.002 -0.739) 8.878 4.057 ( 3.730 3.471 0.686) 5.142 4.085 ( 4.403 3.246 -0.641) 5.507 4.312 ( -0.640 -0.395 0.207) 0.780 4.336 ( -1.222 -0.803 -0.199) 1.476 4.407 ( -0.017 2.497 -0.303) 2.515 4.415 ( 0.590 1.880 0.201) 1.981 4.482 ( -1.859 1.112 -0.584) 2.243 4.487 ( -2.206 1.232 0.650) 2.609 4.896 ( 1.936 -2.750 1.036) 3.520 4.937 ( 1.843 -3.257 -1.047) 3.886 5.045 ( -0.165 4.604 1.072) 4.730 5.075 ( -0.890 2.823 -1.098) 3.157 5.718 ( -4.972 -6.295 0.047) 8.022 5.721 ( -4.411 -5.850 -0.101) 7.327 6.036 ( -0.631 -0.589 0.436) 0.967 6.044 ( -0.812 -1.057 -0.407) 1.394 8.626 ( -2.314 -1.731 0.453) 2.925 8.652 ( -1.939 -1.865 -0.499) 2.736 12.681 ( 2.764 1.835 -0.275) 3.329 12.694 ( 3.391 1.748 0.074) 3.816 12.742 ( -0.067 2.879 0.264) 2.892 12.777 ( 1.778 4.562 -0.492) 4.921 12.809 ( 2.241 2.955 0.883) 3.812 12.849 ( 0.259 1.466 0.020) 1.488 12.889 ( 3.482 0.639 0.032) 3.540 12.957 ( 1.093 0.310 -0.334) 1.184 13.569 ( 0.001 0.190 0.052) 0.197 13.577 ( 0.326 0.131 -0.224) 0.417 ======================= 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 1.97e-04 1.97e-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 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( -1.342 2.324 -0.226) 2.693 0.989 ( -1.686 2.921 0.399) 3.396 1.181 ( -1.405 2.433 -0.414) 2.840 1.205 ( -1.547 2.680 0.196) 3.101 1.281 ( 0.486 -0.842 -0.504) 1.095 1.282 ( 0.669 -1.159 0.032) 1.338 1.438 ( -0.570 0.987 -0.149) 1.149 1.439 ( -0.857 1.485 0.269) 1.735 1.793 ( -0.401 0.695 -0.423) 0.908 1.799 ( -1.691 2.929 0.829) 3.482 1.879 ( 0.492 -0.853 1.104) 1.479 1.960 ( 1.076 -1.864 -2.152) 3.043 2.169 ( 0.378 -0.655 1.380) 1.574 2.174 ( 1.439 -2.493 0.101) 2.881 2.579 ( 1.975 -3.422 -0.426) 3.974 2.652 ( 0.107 -0.185 0.871) 0.897 2.757 ( 2.009 -3.479 -0.165) 4.021 2.783 ( 2.695 -4.668 0.282) 5.398 2.808 ( -0.647 1.121 0.710) 1.477 2.861 ( -1.306 2.262 -0.577) 2.675 2.973 ( -2.245 3.889 -0.244) 4.498 3.029 ( -1.813 3.140 -0.868) 3.728 3.122 ( 1.384 -2.397 0.204) 2.776 3.197 ( 0.660 -1.144 -0.882) 1.588 3.242 ( -0.013 0.023 1.581) 1.581 3.261 ( 1.546 -2.678 -1.253) 3.336 3.385 ( 4.460 -7.725 0.469) 8.933 3.456 ( 2.587 -4.480 -0.245) 5.179 3.536 ( 0.409 -0.708 1.459) 1.673 3.606 ( 0.625 -1.083 -0.891) 1.536 3.817 ( -3.869 6.702 0.722) 7.772 3.829 ( -5.314 9.204 -1.048) 10.679 4.111 ( 0.106 -0.184 0.797) 0.825 4.139 ( 0.718 -1.244 -0.773) 1.631 4.307 ( 0.510 -0.883 -0.805) 1.299 4.323 ( -0.761 1.319 0.859) 1.748 4.427 ( -2.619 4.536 -0.037) 5.238 4.432 ( -2.352 4.074 -0.162) 4.707 4.464 ( -0.380 0.658 0.547) 0.936 4.473 ( -0.241 0.418 -0.454) 0.663 4.899 ( 2.059 -3.566 1.085) 4.258 4.933 ( 2.326 -4.028 -1.104) 4.780 5.069 ( -2.405 4.166 0.503) 4.836 5.087 ( -1.950 3.378 -0.369) 3.918 5.633 ( 1.480 -2.564 0.201) 2.967 5.646 ( 1.372 -2.377 -0.293) 2.760 6.028 ( 0.083 -0.143 0.310) 0.351 6.029 ( 0.218 -0.377 -0.292) 0.525 8.597 ( -0.059 0.102 0.485) 0.499 8.625 ( 0.159 -0.275 -0.539) 0.625 12.713 ( -0.226 0.392 0.260) 0.521 12.734 ( -0.017 0.029 -0.326) 0.328 12.755 ( -0.441 0.764 -0.165) 0.898 12.815 ( -1.498 2.595 -0.006) 2.996 12.852 ( -0.357 0.618 0.251) 0.757 12.856 ( -0.958 1.659 0.836) 2.090 12.931 ( 0.844 -1.462 -0.864) 1.897 12.962 ( 0.304 -0.527 0.236) 0.653 13.570 ( -0.065 0.112 0.085) 0.155 13.581 ( 0.034 -0.058 -0.276) 0.284 ======================= 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 1.97e-04 1.97e-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 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 6.901 11.954 -0.825) 13.828 0.869 ( 4.740 8.211 0.091) 9.481 1.141 ( 3.776 6.540 0.208) 7.555 1.152 ( 4.193 7.263 -0.394) 8.396 1.212 ( 2.078 3.600 0.845) 4.242 1.234 ( 1.673 2.897 -0.778) 3.435 1.465 ( -0.488 -0.844 -0.330) 1.029 1.474 ( -0.469 -0.812 0.394) 1.017 1.802 ( 1.878 3.252 0.212) 3.762 1.832 ( 1.323 2.291 0.862) 2.782 2.006 ( -3.314 -5.739 -1.613) 6.821 2.011 ( -3.045 -5.274 2.012) 6.414 2.096 ( 0.173 0.299 -0.493) 0.602 2.136 ( 1.456 2.522 -0.380) 2.937 2.400 ( 5.623 9.739 1.173) 11.306 2.450 ( 6.128 10.615 -1.003) 12.298 2.689 ( -2.552 -4.420 -0.683) 5.149 2.743 ( -1.832 -3.172 1.626) 4.008 2.838 ( 4.236 7.338 -1.200) 8.557 2.921 ( 4.073 7.054 1.214) 8.236 3.024 ( -2.997 -5.191 -1.183) 6.110 3.031 ( -1.712 -2.965 0.386) 3.446 3.107 ( -0.876 -1.517 -0.063) 1.753 3.129 ( -0.542 -0.938 -0.348) 1.138 3.234 ( 0.141 0.245 -0.788) 0.837 3.336 ( -2.420 -4.191 -0.947) 4.931 3.348 ( -0.313 -0.543 0.720) 0.954 3.395 ( -2.573 -4.457 1.183) 5.281 3.533 ( -0.523 -0.906 1.334) 1.695 3.604 ( -0.793 -1.374 -1.151) 1.960 3.866 ( 2.292 3.969 0.609) 4.623 3.909 ( 2.731 4.729 -0.657) 5.500 4.042 ( 2.548 4.413 0.717) 5.146 4.057 ( 2.580 4.469 -0.778) 5.218 4.318 ( -0.769 -1.331 -0.340) 1.574 4.344 ( -0.572 -0.991 0.617) 1.300 4.409 ( 1.479 2.562 -0.522) 3.004 4.413 ( 1.482 2.567 0.174) 2.969 4.514 ( 0.212 0.367 -1.004) 1.090 4.526 ( 0.197 0.342 1.030) 1.103 4.862 ( -0.751 -1.301 1.029) 1.821 4.899 ( -1.107 -1.917 -1.111) 2.477 5.071 ( 2.232 3.866 1.252) 4.636 5.099 ( 1.157 2.003 -1.281) 2.645 5.729 ( -4.263 -7.384 0.028) 8.527 5.730 ( -4.889 -8.468 -0.057) 9.778 6.039 ( -0.539 -0.934 0.568) 1.219 6.046 ( -0.760 -1.316 -0.524) 1.607 8.640 ( -1.555 -2.694 0.328) 3.128 8.660 ( -1.576 -2.730 -0.373) 3.175 12.663 ( 2.025 3.507 -0.819) 4.132 12.671 ( 2.102 3.640 0.523) 4.236 12.775 ( 1.504 2.605 1.644) 3.428 12.781 ( 3.110 5.387 -0.796) 6.271 12.807 ( 2.178 3.772 -0.661) 4.405 12.832 ( 0.505 0.875 1.774) 2.041 12.871 ( 1.209 2.094 -1.598) 2.899 12.945 ( 0.470 0.814 0.063) 0.942 13.572 ( 0.067 0.115 -0.130) 0.186 13.573 ( 0.187 0.323 -0.015) 0.373 ======================= 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 1.97e-04 1.97e-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 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 4.357 8.146 -1.259) 9.323 1.023 ( 2.633 6.037 0.679) 6.621 1.237 ( 0.271 4.108 -0.443) 4.140 1.259 ( 1.633 1.758 -0.171) 2.405 1.261 ( 0.884 1.236 0.269) 1.543 1.267 ( -0.852 2.189 -0.090) 2.351 1.451 ( -0.224 0.048 -0.065) 0.238 1.459 ( -0.358 0.305 0.095) 0.480 1.800 ( -1.509 -3.616 -0.189) 3.923 1.802 ( -0.800 -3.683 0.884) 3.871 1.933 ( -2.595 2.159 0.469) 3.408 1.940 ( -0.677 -0.640 -0.472) 1.044 2.132 ( 1.462 0.789 0.675) 1.794 2.181 ( -0.131 3.032 -0.092) 3.036 2.514 ( 1.289 -1.590 0.787) 2.193 2.576 ( 6.108 -3.096 -0.587) 6.873 2.654 ( 2.256 -0.735 0.007) 2.373 2.692 ( 0.885 -3.344 0.071) 3.460 2.889 ( -4.435 0.854 1.084) 4.645 2.915 ( -3.907 -1.925 -0.822) 4.433 3.014 ( 4.292 2.880 -0.073) 5.169 3.044 ( 2.693 0.678 -1.055) 2.971 3.087 ( -0.980 -0.817 -0.894) 1.558 3.114 ( 0.398 -3.660 0.577) 3.726 3.241 ( 0.009 0.736 -1.920) 2.056 3.281 ( -2.054 0.011 1.208) 2.383 3.306 ( -0.429 -1.358 0.340) 1.464 3.371 ( 2.360 -3.989 1.185) 4.784 3.533 ( 0.112 0.630 0.760) 0.993 3.585 ( 0.186 -1.349 -0.672) 1.519 3.940 ( -1.055 7.104 0.594) 7.207 3.988 ( -1.478 7.530 -0.891) 7.725 4.095 ( 1.343 0.574 0.514) 1.549 4.113 ( 1.119 0.033 -0.494) 1.223 4.290 ( -0.172 -1.753 -0.580) 1.854 4.333 ( 0.067 -0.782 0.597) 0.986 4.455 ( 0.269 0.830 0.435) 0.975 4.464 ( 0.773 1.497 -0.508) 1.760 4.522 ( -1.000 3.374 -0.541) 3.560 4.529 ( -1.424 3.051 0.467) 3.399 4.846 ( 0.659 -1.719 0.864) 2.034 4.867 ( 0.605 -2.897 -0.951) 3.108 5.134 ( 0.063 3.805 0.539) 3.844 5.141 ( -0.018 3.190 -0.405) 3.216 5.591 ( -1.719 -5.536 0.299) 5.804 5.606 ( -1.475 -5.049 -0.336) 5.270 6.024 ( -0.199 -0.540 0.140) 0.592 6.025 ( -0.247 -0.695 -0.107) 0.746 8.604 ( -0.728 -0.481 0.251) 0.908 8.621 ( -0.497 -1.172 -0.309) 1.310 12.711 ( 0.813 0.948 -0.595) 1.383 12.734 ( 1.283 2.191 0.554) 2.599 12.797 ( -1.734 2.567 0.630) 3.162 12.846 ( 0.880 0.581 1.024) 1.470 12.861 ( 0.701 2.530 -0.383) 2.653 12.877 ( 1.364 1.771 -0.216) 2.246 12.900 ( 0.736 0.419 -1.495) 1.718 12.947 ( 0.151 -1.100 0.653) 1.288 13.573 ( -0.085 0.193 -0.017) 0.211 13.578 ( 0.190 -0.029 -0.127) 0.230 ======================= 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 1.97e-04 1.97e-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 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.408 ( -3.660 6.340 9.580) 12.057 0.699 ( 0.613 -1.062 -5.027) 5.175 0.763 ( -7.283 12.614 1.646) 14.658 0.815 ( -5.127 8.880 -1.367) 10.345 0.993 ( -3.059 5.298 0.698) 6.157 1.018 ( -2.724 4.719 -2.186) 5.870 1.340 ( -10.450 18.099 0.779) 20.914 1.362 ( -6.575 11.388 -0.213) 13.152 1.605 ( -3.860 6.686 1.371) 7.841 1.628 ( -6.810 11.795 -0.748) 13.641 1.638 ( -5.332 9.236 -0.054) 10.665 1.675 ( -7.298 12.641 0.128) 14.597 2.057 ( -1.399 2.423 -0.547) 2.851 2.061 ( -0.297 0.514 1.077) 1.229 2.137 ( -0.643 1.113 0.597) 1.417 2.245 ( -3.810 6.599 -0.929) 7.676 2.566 ( 0.004 -0.006 -1.647) 1.647 2.584 ( -3.544 6.139 0.874) 7.142 2.869 ( 2.197 -3.806 0.704) 4.450 2.925 ( 1.063 -1.841 -0.529) 2.190 3.036 ( -0.298 0.516 1.093) 1.245 3.097 ( -0.046 0.080 -0.620) 0.627 3.224 ( 1.499 -2.597 0.808) 3.106 3.265 ( 1.559 -2.701 -0.444) 3.150 3.355 ( 2.091 -3.622 -0.901) 4.278 3.383 ( 3.182 -5.511 0.548) 6.388 3.503 ( 1.259 -2.181 -0.852) 2.658 3.512 ( 0.269 -0.465 0.395) 0.667 3.604 ( 0.604 -1.046 1.451) 1.888 3.663 ( -1.780 3.083 -1.705) 3.947 3.685 ( -3.008 5.209 -0.655) 6.051 3.705 ( -0.360 0.624 0.548) 0.905 3.843 ( -0.866 1.500 0.765) 1.893 3.872 ( -1.681 2.911 -0.253) 3.371 4.391 ( 0.623 -1.078 0.021) 1.245 4.393 ( 1.037 -1.796 0.521) 2.138 4.425 ( 1.385 -2.400 -0.554) 2.826 4.425 ( 0.668 -1.157 0.059) 1.337 4.482 ( -0.246 0.426 -0.416) 0.644 4.500 ( -0.935 1.619 0.150) 1.875 4.849 ( -0.902 1.563 0.645) 1.917 4.885 ( -1.283 2.223 -0.703) 2.661 4.941 ( -1.489 2.579 2.043) 3.611 5.088 ( -0.337 0.585 -5.193) 5.237 6.019 ( 3.451 -5.978 1.572) 7.079 6.064 ( 2.245 -3.889 -0.643) 4.536 6.088 ( 2.571 -4.452 0.316) 5.151 6.105 ( 0.617 -1.068 -0.261) 1.261 8.819 ( 3.147 -5.451 0.070) 6.295 8.823 ( 2.686 -4.651 0.067) 5.372 12.457 ( -3.189 5.523 -0.303) 6.385 12.461 ( -3.758 6.509 0.806) 7.559 12.504 ( -4.184 7.248 0.758) 8.403 12.592 ( -2.344 4.060 -3.567) 5.890 12.697 ( -1.252 2.168 1.894) 3.139 12.746 ( -1.665 2.883 1.233) 3.550 12.795 ( -1.799 3.115 0.072) 3.598 12.831 ( -1.807 3.129 -2.284) 4.275 13.555 ( -0.212 0.368 0.220) 0.478 13.567 ( -0.058 0.100 -0.278) 0.301 ======================= 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 1.97e-04 1.97e-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 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( -0.747 -1.293 -0.474) 1.566 1.074 ( 0.747 1.293 -0.474) 1.566 1.269 ( -0.095 -0.165 0.055) 0.199 1.269 ( 0.095 0.165 0.055) 0.199 1.294 ( -0.000 -0.000 -1.200) 1.200 1.305 ( 0.000 0.000 0.637) 0.637 1.452 ( -0.000 -0.000 0.004) 0.004 1.467 ( 0.000 0.000 0.006) 0.006 1.739 ( -0.023 -0.039 0.406) 0.408 1.739 ( 0.023 0.039 0.406) 0.408 1.951 ( -0.389 -0.674 0.106) 0.785 1.951 ( 0.389 0.674 0.106) 0.785 2.168 ( -0.000 -0.000 1.408) 1.408 2.244 ( 0.000 0.000 -0.759) 0.759 2.483 ( -0.756 -1.309 0.534) 1.603 2.483 ( 0.756 1.309 0.534) 1.603 2.653 ( -0.073 -0.127 -0.397) 0.423 2.653 ( 0.073 0.127 -0.397) 0.423 2.888 ( -0.283 -0.490 -0.034) 0.567 2.888 ( 0.283 0.490 -0.034) 0.567 3.036 ( 0.000 0.000 1.320) 1.320 3.037 ( -0.000 -0.000 -1.784) 1.784 3.092 ( -0.481 -0.833 -0.443) 1.059 3.092 ( 0.481 0.833 -0.443) 1.059 3.247 ( -0.000 -0.000 -2.724) 2.724 3.297 ( -0.396 -0.685 0.519) 0.946 3.297 ( 0.396 0.685 0.519) 0.946 3.322 ( -0.000 -0.000 2.867) 2.867 3.557 ( -0.707 -1.224 -0.015) 1.413 3.557 ( 0.707 1.224 -0.015) 1.413 4.060 ( -1.316 -2.280 -0.126) 2.636 4.060 ( 1.316 2.280 -0.126) 2.636 4.097 ( -0.000 -0.000 0.567) 0.567 4.105 ( 0.000 0.000 -0.466) 0.466 4.286 ( -1.261 -2.184 -0.120) 2.525 4.286 ( 1.261 2.184 -0.120) 2.525 4.458 ( -0.000 -0.000 0.768) 0.768 4.476 ( -0.000 -0.000 -0.830) 0.830 4.568 ( -0.057 -0.099 -0.037) 0.120 4.568 ( 0.057 0.099 -0.037) 0.120 4.833 ( -0.227 -0.394 -0.022) 0.455 4.833 ( 0.227 0.394 -0.022) 0.455 5.180 ( -0.061 -0.105 0.064) 0.138 5.180 ( 0.061 0.105 0.064) 0.138 5.526 ( -0.000 -0.000 0.494) 0.494 5.547 ( -0.000 -0.000 -0.494) 0.494 6.018 ( -0.011 -0.018 0.019) 0.028 6.018 ( 0.011 0.018 0.019) 0.028 8.604 ( -0.233 -0.403 -0.032) 0.466 8.604 ( 0.233 0.403 -0.032) 0.466 12.720 ( -0.000 -0.000 -0.596) 0.596 12.764 ( -0.000 -0.000 1.362) 1.362 12.834 ( -0.452 -0.783 0.205) 0.927 12.834 ( 0.452 0.783 0.205) 0.927 12.897 ( 0.000 0.000 -2.135) 2.135 12.899 ( -0.141 -0.243 -0.127) 0.309 12.899 ( 0.141 0.243 -0.127) 0.309 12.929 ( -0.000 -0.000 1.369) 1.369 13.576 ( -0.072 -0.125 -0.060) 0.156 13.576 ( 0.072 0.125 -0.060) 0.156 ======================= 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 1.97e-04 1.97e-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 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( -7.239 10.616 4.267) 13.539 0.700 ( -2.183 2.912 -4.002) 5.410 0.979 ( -5.034 9.094 0.974) 10.440 1.010 ( -6.396 7.088 -1.032) 9.603 1.125 ( -5.517 3.750 0.952) 6.738 1.155 ( -6.422 3.259 -1.187) 7.299 1.448 ( -0.320 1.056 0.063) 1.105 1.479 ( -0.056 1.208 0.020) 1.210 1.732 ( -4.012 3.922 -0.280) 5.617 1.740 ( -4.061 4.646 0.889) 6.234 2.004 ( -6.891 9.051 1.452) 11.468 2.018 ( 1.591 -0.825 0.791) 1.959 2.062 ( -5.213 7.403 -1.258) 9.141 2.165 ( -9.108 4.850 -0.055) 10.319 2.180 ( -4.273 6.461 -0.627) 7.771 2.278 ( -4.491 1.039 -0.436) 4.630 2.652 ( -2.012 6.792 -0.485) 7.100 2.703 ( 0.367 7.080 0.822) 7.137 2.805 ( -1.396 -3.657 0.653) 3.968 2.878 ( -0.267 -3.919 -0.656) 3.983 3.024 ( 2.298 1.024 0.535) 2.572 3.084 ( 2.665 0.120 -0.704) 2.759 3.162 ( 1.087 -3.224 -0.063) 3.403 3.199 ( 1.579 -3.117 0.122) 3.497 3.278 ( 3.655 -0.614 -0.792) 3.790 3.299 ( 1.682 -0.797 0.699) 1.988 3.476 ( -3.265 -7.763 -1.014) 8.482 3.494 ( -2.058 -6.075 0.932) 6.482 3.574 ( 0.549 -2.077 1.468) 2.602 3.641 ( 0.652 -2.120 -1.384) 2.614 3.777 ( 1.686 6.460 0.424) 6.690 3.792 ( 0.266 6.948 -0.431) 6.967 3.914 ( -4.678 4.900 0.586) 6.800 3.960 ( -4.371 4.999 -0.336) 6.649 4.348 ( 2.177 -1.142 0.598) 2.530 4.368 ( 1.112 -1.623 -0.635) 2.067 4.387 ( -0.716 -1.645 0.109) 1.797 4.411 ( -0.429 -1.068 -0.087) 1.154 4.482 ( 1.158 1.107 -0.203) 1.615 4.518 ( 1.109 2.016 0.165) 2.307 4.879 ( -1.477 -0.201 0.743) 1.665 4.926 ( -1.415 0.359 -0.726) 1.631 4.988 ( -1.023 2.554 1.501) 3.134 5.085 ( 0.644 0.560 -2.194) 2.354 5.875 ( 5.356 -6.581 0.588) 8.505 5.901 ( 6.430 -7.773 -0.514) 10.101 6.051 ( 0.837 -1.173 0.388) 1.492 6.079 ( 1.052 -1.048 -0.281) 1.512 8.709 ( 3.580 -3.845 0.346) 5.265 8.726 ( 3.190 -3.657 -0.362) 4.866 12.580 ( -4.699 3.884 -0.228) 6.101 12.606 ( -4.981 5.628 0.701) 7.548 12.653 ( -4.249 6.523 0.304) 7.791 12.666 ( -1.953 2.525 -1.685) 3.610 12.756 ( -2.123 3.233 1.521) 4.156 12.796 ( -1.381 1.450 -0.250) 2.018 12.861 ( -1.732 3.378 1.176) 3.975 12.896 ( -2.768 1.377 -1.643) 3.501 13.563 ( -0.270 0.326 0.055) 0.427 13.570 ( -0.156 0.104 -0.174) 0.255 ======================= 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 1.97e-04 1.97e-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 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( -6.279 6.997 -0.927) 9.446 0.844 ( -7.292 9.139 0.638) 11.709 1.144 ( -3.622 6.322 0.926) 7.344 1.168 ( -3.424 4.340 -1.051) 5.627 1.218 ( -3.439 0.974 0.119) 3.576 1.263 ( -2.828 1.168 -0.300) 3.074 1.440 ( 1.371 0.414 0.161) 1.441 1.459 ( 1.729 -0.385 -0.027) 1.771 1.801 ( 0.930 2.392 0.809) 2.690 1.823 ( -0.450 2.688 0.181) 2.731 1.926 ( 3.007 -4.528 0.407) 5.451 2.008 ( 3.862 -4.060 -2.150) 6.002 2.112 ( -3.129 0.683 1.233) 3.431 2.189 ( -1.060 -0.876 0.147) 1.383 2.490 ( -10.499 4.615 0.112) 11.469 2.551 ( -12.138 3.687 -0.134) 12.686 2.675 ( 0.270 1.270 0.552) 1.411 2.711 ( 1.236 3.533 0.138) 3.746 2.865 ( -0.654 -2.075 -0.342) 2.202 2.887 ( -2.480 4.255 0.808) 4.991 2.986 ( 4.902 -1.624 -0.388) 5.179 3.010 ( 1.479 2.731 -0.973) 3.254 3.148 ( -1.264 -1.266 -0.013) 1.788 3.174 ( -1.351 -2.230 -0.060) 2.609 3.232 ( 1.035 -0.802 -0.744) 1.506 3.289 ( 0.179 0.912 0.765) 1.204 3.437 ( -1.757 -8.411 0.187) 8.595 3.456 ( -2.131 -8.464 -0.214) 8.730 3.551 ( -0.245 -1.456 1.735) 2.278 3.613 ( 0.012 -2.127 -1.300) 2.493 3.793 ( 3.402 7.056 0.300) 7.839 3.830 ( 3.196 7.914 -0.504) 8.550 4.050 ( -4.184 3.506 0.516) 5.483 4.089 ( -4.136 3.142 -0.470) 5.215 4.306 ( 1.221 -0.639 0.107) 1.382 4.341 ( 0.449 -0.785 -0.073) 0.907 4.405 ( -0.437 2.563 -0.245) 2.612 4.420 ( 0.225 2.059 0.113) 2.074 4.466 ( 1.416 0.744 -0.036) 1.600 4.502 ( 2.543 1.611 0.106) 3.013 4.891 ( -1.929 -3.218 0.841) 3.845 4.940 ( -1.810 -2.707 -0.849) 3.365 5.034 ( -0.227 4.341 0.619) 4.391 5.087 ( 1.307 2.952 -0.647) 3.292 5.717 ( 4.816 -6.143 0.036) 7.806 5.721 ( 4.535 -5.997 -0.090) 7.519 6.029 ( 0.452 -0.813 0.170) 0.946 6.050 ( 0.975 -0.840 -0.140) 1.295 8.627 ( 2.302 -1.678 0.519) 2.895 8.650 ( 1.941 -1.958 -0.565) 2.814 12.681 ( -3.177 1.700 -0.195) 3.609 12.708 ( -0.740 1.430 -0.201) 1.623 12.731 ( -3.376 3.738 0.369) 5.050 12.770 ( -2.183 4.561 -0.088) 5.058 12.811 ( -0.280 1.791 0.699) 1.943 12.834 ( -1.510 1.936 -0.274) 2.470 12.917 ( -1.861 1.164 0.581) 2.270 12.946 ( -1.775 0.196 -0.719) 1.925 13.568 ( -0.058 0.193 0.079) 0.217 13.575 ( -0.292 0.036 -0.252) 0.388 ======================= 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 1.97e-04 1.97e-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 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( -4.382 7.590 -2.872) 9.223 0.829 ( -6.729 11.655 2.146) 13.628 1.143 ( -4.173 7.227 0.130) 8.346 1.157 ( -3.733 6.467 -0.346) 7.475 1.195 ( -1.992 3.451 0.560) 4.024 1.235 ( -2.041 3.535 -0.471) 4.109 1.455 ( 0.233 -0.403 -0.130) 0.483 1.473 ( 0.761 -1.318 0.206) 1.536 1.817 ( -2.450 4.244 0.011) 4.901 1.839 ( -2.357 4.083 1.236) 4.874 1.930 ( 3.511 -6.081 -0.053) 7.021 2.009 ( 2.417 -4.186 0.033) 4.834 2.135 ( -1.140 1.975 -1.259) 2.605 2.152 ( 1.615 -2.797 0.641) 3.293 2.399 ( -5.411 9.373 1.105) 10.879 2.451 ( -6.229 10.789 -0.934) 12.493 2.690 ( 2.255 -3.905 -0.710) 4.565 2.745 ( 2.794 -4.839 1.650) 5.826 2.844 ( -4.661 8.073 -1.615) 9.461 2.897 ( -3.418 5.920 1.546) 7.008 3.015 ( 1.349 -2.336 -0.694) 2.785 3.058 ( 2.560 -4.433 -0.031) 5.119 3.118 ( 0.147 -0.255 0.328) 0.441 3.124 ( 0.937 -1.623 -0.711) 2.005 3.269 ( 1.077 -1.866 -2.383) 3.213 3.308 ( -0.827 1.432 2.335) 2.861 3.339 ( 2.406 -4.167 -1.094) 4.935 3.392 ( 2.261 -3.916 1.289) 4.702 3.540 ( 0.461 -0.799 1.564) 1.816 3.598 ( 1.031 -1.786 -1.389) 2.486 3.873 ( -2.324 4.025 0.883) 4.731 3.904 ( -2.623 4.544 -0.925) 5.328 4.028 ( -2.751 4.765 0.287) 5.510 4.064 ( -2.371 4.107 -0.350) 4.755 4.318 ( 0.913 -1.581 -0.455) 1.882 4.340 ( 0.355 -0.614 0.709) 1.003 4.406 ( -1.532 2.654 -0.233) 3.073 4.422 ( -1.319 2.284 -0.092) 2.639 4.496 ( -0.208 0.361 -0.233) 0.478 4.546 ( -0.270 0.467 0.257) 0.597 4.856 ( 0.861 -1.491 0.731) 1.870 4.906 ( 0.987 -1.710 -0.813) 2.135 5.055 ( -2.144 3.713 0.583) 4.327 5.115 ( -1.173 2.031 -0.612) 2.424 5.728 ( 4.254 -7.368 0.010) 8.508 5.730 ( 4.885 -8.462 -0.039) 9.771 6.029 ( 0.550 -0.952 0.165) 1.112 6.055 ( 0.742 -1.285 -0.121) 1.489 8.641 ( 1.530 -2.651 0.397) 3.086 8.658 ( 1.617 -2.801 -0.442) 3.265 12.658 ( -2.035 3.525 -0.306) 4.082 12.709 ( -1.942 3.363 -1.494) 4.160 12.722 ( -2.133 3.695 2.020) 4.720 12.774 ( -2.841 4.920 0.187) 5.685 12.825 ( -0.828 1.434 -0.195) 1.667 12.827 ( -1.947 3.373 0.526) 3.930 12.912 ( -0.202 0.351 -1.736) 1.782 12.921 ( -1.216 2.107 1.128) 2.681 13.570 ( -0.165 0.285 -0.097) 0.343 13.572 ( -0.054 0.094 -0.048) 0.118 ======================= 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 1.97e-04 1.97e-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 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( 1.017 1.761 -0.861) 2.208 0.971 ( 1.794 3.107 1.025) 3.732 1.187 ( 1.241 2.150 -0.668) 2.571 1.201 ( 1.829 3.169 0.452) 3.687 1.279 ( -0.722 -1.251 -0.266) 1.468 1.291 ( -0.325 -0.563 -0.214) 0.684 1.430 ( 0.762 1.320 0.082) 1.527 1.440 ( 0.562 0.973 0.054) 1.125 1.800 ( 2.056 3.561 0.017) 4.112 1.819 ( 1.499 2.596 0.334) 3.016 1.861 ( -1.563 -2.707 1.295) 3.383 1.948 ( -1.433 -2.483 -2.297) 3.674 2.156 ( -0.868 -1.504 0.892) 1.952 2.186 ( -1.051 -1.821 0.605) 2.188 2.598 ( -0.543 -0.940 -1.327) 1.715 2.627 ( -1.912 -3.312 1.722) 4.194 2.767 ( -1.928 -3.339 -0.453) 3.882 2.783 ( -3.073 -5.322 0.580) 6.173 2.810 ( 0.951 1.648 1.211) 2.256 2.846 ( 1.541 2.670 -1.076) 3.265 2.993 ( 2.190 3.792 0.639) 4.426 3.008 ( 1.872 3.242 -1.714) 4.118 3.158 ( -0.194 -0.335 1.420) 1.472 3.177 ( -2.081 -3.604 -1.991) 4.614 3.220 ( -0.959 -1.662 0.448) 1.970 3.293 ( -0.235 -0.408 -0.270) 0.543 3.404 ( -2.475 -4.287 1.730) 5.244 3.422 ( -4.001 -6.930 -1.448) 8.132 3.548 ( -0.483 -0.836 1.738) 1.988 3.602 ( -0.868 -1.504 -1.185) 2.102 3.801 ( 4.258 7.376 0.074) 8.517 3.844 ( 4.879 8.451 -0.408) 9.767 4.105 ( -0.304 -0.527 0.599) 0.853 4.144 ( -0.564 -0.977 -0.573) 1.265 4.293 ( 0.077 0.133 -0.327) 0.361 4.333 ( -0.026 -0.045 0.383) 0.387 4.428 ( 2.444 4.234 0.032) 4.889 4.432 ( 2.683 4.648 -0.231) 5.372 4.457 ( 0.117 0.203 0.231) 0.329 4.481 ( 0.521 0.902 -0.140) 1.051 4.890 ( -2.252 -3.900 0.690) 4.556 4.942 ( -2.063 -3.573 -0.708) 4.186 5.067 ( 2.346 4.063 0.437) 4.712 5.088 ( 1.948 3.375 -0.304) 3.908 5.634 ( -1.475 -2.555 0.230) 2.959 5.646 ( -1.376 -2.383 -0.322) 2.771 6.021 ( -0.198 -0.342 0.034) 0.397 6.036 ( -0.108 -0.186 -0.016) 0.216 8.598 ( 0.079 0.137 0.567) 0.589 8.623 ( -0.202 -0.349 -0.621) 0.740 12.714 ( 0.758 1.313 0.430) 1.576 12.726 ( -0.522 -0.904 -0.506) 1.160 12.787 ( 1.075 1.862 -1.222) 2.473 12.806 ( 0.394 0.682 1.901) 2.058 12.823 ( 0.968 1.676 -0.417) 1.979 12.861 ( 0.653 1.130 0.491) 1.394 12.942 ( -0.853 -1.477 -0.847) 1.904 12.961 ( -0.054 -0.093 0.390) 0.404 13.570 ( 0.061 0.106 0.139) 0.185 13.578 ( -0.082 -0.142 -0.331) 0.370 ======================= 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 1.97e-04 1.97e-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 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( -3.808 6.763 -1.390) 7.885 1.016 ( -2.182 5.954 0.807) 6.393 1.242 ( 0.184 3.027 -0.473) 3.070 1.251 ( -1.952 1.937 -0.261) 2.762 1.257 ( -0.284 4.250 0.345) 4.273 1.282 ( -0.777 1.055 -0.054) 1.311 1.447 ( 0.221 0.353 -0.123) 0.434 1.452 ( 0.269 -0.131 0.166) 0.343 1.814 ( 1.569 -5.011 0.491) 5.274 1.872 ( 1.029 2.710 2.056) 3.554 1.883 ( 0.760 1.341 -1.510) 2.158 1.900 ( 1.390 -4.477 -0.347) 4.701 2.146 ( -0.787 2.479 0.924) 2.761 2.173 ( 0.592 1.490 -0.340) 1.638 2.532 ( -4.209 -1.260 1.438) 4.623 2.569 ( -2.574 -2.390 -1.375) 3.772 2.642 ( -1.847 -2.565 0.257) 3.171 2.688 ( -2.095 -3.034 -0.057) 3.688 2.876 ( 3.765 0.855 0.570) 3.903 2.921 ( 4.088 -2.708 -0.241) 4.910 3.010 ( -3.553 3.797 -0.395) 5.215 3.060 ( -3.806 -0.149 -0.874) 3.908 3.087 ( 2.158 -1.359 -0.670) 2.637 3.124 ( -0.257 -1.637 0.490) 1.728 3.224 ( 1.327 -0.393 -1.070) 1.749 3.307 ( -0.129 -0.829 -0.108) 0.846 3.320 ( -0.320 -1.311 0.017) 1.349 3.354 ( -1.195 -1.769 1.911) 2.865 3.540 ( -0.203 0.321 1.151) 1.212 3.574 ( -0.190 -1.492 -1.048) 1.833 3.945 ( 1.769 7.838 0.833) 8.078 3.982 ( 0.978 6.823 -1.134) 6.986 4.087 ( -1.304 0.442 0.329) 1.416 4.117 ( -1.517 0.100 -0.306) 1.550 4.294 ( 0.357 -1.031 -0.875) 1.398 4.322 ( -0.046 -2.066 0.886) 2.248 4.447 ( -0.287 0.439 0.142) 0.544 4.472 ( -0.640 1.880 -0.214) 1.997 4.516 ( 0.295 4.205 -0.170) 4.219 4.541 ( 2.033 2.383 0.098) 3.134 4.837 ( -0.469 -1.492 0.396) 1.613 4.879 ( -0.811 -2.813 -0.483) 2.967 5.124 ( -0.695 4.142 0.214) 4.206 5.149 ( 0.670 2.751 -0.080) 2.833 5.591 ( 1.697 -5.602 0.302) 5.861 5.606 ( 1.472 -4.975 -0.340) 5.200 6.017 ( 0.065 -0.332 0.028) 0.339 6.032 ( 0.377 -0.894 0.005) 0.970 8.605 ( 0.713 -0.541 0.333) 0.955 8.618 ( 0.508 -1.140 -0.391) 1.308 12.711 ( -1.106 1.088 -0.506) 1.632 12.745 ( 0.268 1.984 0.464) 2.055 12.797 ( -1.699 2.763 0.773) 3.334 12.827 ( 0.415 1.195 0.404) 1.328 12.859 ( -0.136 2.792 -0.470) 2.834 12.879 ( -0.541 1.817 0.127) 1.900 12.907 ( -0.599 -1.781 -1.218) 2.239 12.951 ( -0.787 0.120 0.600) 0.996 13.572 ( 0.057 0.154 0.031) 0.167 13.575 ( -0.167 -0.042 -0.176) 0.246 ======================= 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 1.97e-04 1.97e-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 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( -0.680 -1.178 -0.454) 1.434 1.061 ( 0.680 1.178 -0.454) 1.434 1.271 ( -0.281 -0.486 0.046) 0.563 1.271 ( 0.281 0.486 0.046) 0.563 1.285 ( -0.000 -0.000 -0.548) 0.548 1.328 ( 0.000 0.000 -0.039) 0.039 1.453 ( 0.000 0.000 -0.293) 0.293 1.455 ( 0.000 0.000 0.327) 0.327 1.775 ( -1.374 -2.381 0.465) 2.788 1.775 ( 1.374 2.381 0.465) 2.788 1.918 ( -0.372 -0.645 0.030) 0.745 1.918 ( 0.372 0.645 0.030) 0.745 2.180 ( 0.000 0.000 1.952) 1.952 2.232 ( 0.000 0.000 -1.304) 1.304 2.489 ( -0.105 -0.182 0.584) 0.621 2.489 ( 0.105 0.182 0.584) 0.621 2.644 ( -0.830 -1.437 -0.438) 1.717 2.644 ( 0.830 1.437 -0.438) 1.717 2.882 ( -0.265 -0.460 -0.053) 0.533 2.882 ( 0.265 0.460 -0.053) 0.533 2.999 ( -0.000 -0.000 -0.150) 0.150 3.078 ( 0.000 0.000 -0.355) 0.355 3.107 ( -0.044 -0.076 -0.421) 0.430 3.107 ( 0.044 0.076 -0.421) 0.430 3.214 ( -0.000 -0.000 -1.415) 1.415 3.303 ( -0.322 -0.558 0.507) 0.820 3.303 ( 0.322 0.558 0.507) 0.820 3.351 ( 0.000 0.000 1.600) 1.600 3.552 ( -0.391 -0.677 -0.004) 0.782 3.552 ( 0.391 0.677 -0.004) 0.782 4.064 ( -0.600 -1.039 -0.125) 1.206 4.064 ( 0.600 1.039 -0.125) 1.206 4.086 ( 0.000 0.000 0.211) 0.211 4.111 ( 0.000 0.000 -0.109) 0.109 4.274 ( -0.328 -0.568 -0.125) 0.668 4.274 ( 0.328 0.568 -0.125) 0.668 4.449 ( 0.000 0.000 0.341) 0.341 4.487 ( -0.000 -0.000 -0.403) 0.403 4.571 ( -0.204 -0.353 -0.036) 0.409 4.571 ( 0.204 0.353 -0.036) 0.409 4.837 ( -0.631 -1.094 -0.023) 1.263 4.837 ( 0.631 1.094 -0.023) 1.263 5.178 ( -0.252 -0.437 0.065) 0.508 5.178 ( 0.252 0.437 0.065) 0.508 5.525 ( 0.000 0.000 0.435) 0.435 5.548 ( 0.000 0.000 -0.435) 0.435 6.018 ( -0.219 -0.379 0.019) 0.438 6.018 ( 0.219 0.379 0.019) 0.438 8.603 ( -0.171 -0.296 -0.032) 0.344 8.603 ( 0.171 0.296 -0.032) 0.344 12.723 ( 0.000 0.000 -0.661) 0.661 12.768 ( 0.000 0.000 1.625) 1.625 12.841 ( -0.091 -0.158 0.238) 0.300 12.841 ( 0.091 0.158 0.238) 0.300 12.868 ( -0.000 -0.000 -1.394) 1.394 12.895 ( -0.218 -0.378 -0.160) 0.465 12.895 ( 0.218 0.378 -0.160) 0.465 12.950 ( 0.000 0.000 0.429) 0.429 13.574 ( -0.026 -0.046 -0.060) 0.080 13.574 ( 0.026 0.046 -0.060) 0.080 ======================= 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 1.97e-04 1.97e-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 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.389 ( 0.000 -0.000 -8.679) 8.679 0.389 ( -0.000 0.000 -8.679) 8.679 0.389 ( 0.000 -0.000 8.679) 8.679 0.389 ( 0.000 0.000 8.679) 8.679 0.667 ( 0.000 -0.000 -13.588) 13.588 0.667 ( -0.000 0.000 13.588) 13.588 0.932 ( 0.000 0.000 -1.107) 1.107 0.932 ( -0.000 0.000 1.107) 1.107 1.478 ( 0.000 -0.000 -0.633) 0.633 1.478 ( 0.000 -0.000 0.633) 0.633 1.478 ( 0.000 0.000 -0.633) 0.633 1.478 ( 0.000 0.000 0.633) 0.633 1.990 ( 0.000 -0.000 -0.891) 0.891 1.990 ( 0.000 0.000 -0.891) 0.891 1.990 ( 0.000 0.000 0.891) 0.891 1.990 ( 0.000 0.000 0.891) 0.891 2.601 ( 0.000 -0.000 -2.118) 2.118 2.601 ( 0.000 0.000 2.118) 2.118 2.948 ( 0.000 -0.000 -0.284) 0.284 2.948 ( 0.000 0.000 -0.284) 0.284 2.948 ( 0.000 -0.000 0.284) 0.284 2.948 ( 0.000 0.000 0.284) 0.284 3.302 ( 0.000 -0.000 -1.582) 1.582 3.302 ( 0.000 0.000 1.582) 1.582 3.432 ( 0.000 -0.000 -1.593) 1.593 3.432 ( 0.000 0.000 -1.593) 1.593 3.432 ( 0.000 -0.000 1.593) 1.593 3.432 ( 0.000 0.000 1.593) 1.593 3.714 ( 0.000 -0.000 -2.395) 2.395 3.714 ( 0.000 0.000 2.395) 2.395 3.731 ( 0.000 -0.000 -1.628) 1.628 3.731 ( 0.000 0.000 -1.628) 1.628 3.731 ( 0.000 -0.000 1.628) 1.628 3.731 ( 0.000 0.000 1.628) 1.628 4.431 ( 0.000 0.000 -0.547) 0.547 4.431 ( 0.000 -0.000 0.547) 0.547 4.442 ( 0.000 -0.000 -0.062) 0.062 4.442 ( 0.000 -0.000 0.062) 0.062 4.442 ( 0.000 0.000 -0.062) 0.062 4.442 ( -0.000 0.000 0.062) 0.062 4.829 ( 0.000 -0.000 -0.985) 0.985 4.829 ( -0.000 0.000 -0.985) 0.985 4.829 ( 0.000 -0.000 0.985) 0.985 4.829 ( -0.000 0.000 0.985) 0.985 6.109 ( 0.000 -0.000 -0.724) 0.724 6.109 ( 0.000 0.000 0.724) 0.724 6.239 ( 0.000 -0.000 -0.359) 0.359 6.239 ( -0.000 0.000 0.359) 0.359 8.969 ( 0.000 -0.000 -0.135) 0.135 8.969 ( -0.000 0.000 0.135) 0.135 12.317 ( 0.000 -0.000 -0.805) 0.805 12.317 ( 0.000 0.000 -0.805) 0.805 12.317 ( -0.000 0.000 0.805) 0.805 12.317 ( 0.000 0.000 0.805) 0.805 12.686 ( 0.000 0.000 -1.828) 1.828 12.686 ( 0.000 0.000 -1.828) 1.828 12.686 ( 0.000 0.000 1.828) 1.828 12.686 ( 0.000 0.000 1.828) 1.828 13.556 ( 0.000 0.000 -0.573) 0.573 13.556 ( 0.000 0.000 0.573) 0.573 ======================= 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 1.97e-04 1.97e-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 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 11.424 6.220 -4.616) 13.803 0.577 ( 11.099 6.784 4.616) 13.803 0.586 ( -0.150 -0.101 -11.012) 11.013 0.586 ( -0.162 -0.079 11.012) 11.013 0.924 ( 17.640 12.697 -1.770) 21.806 0.924 ( 19.816 8.928 1.770) 21.806 0.965 ( 13.276 3.554 -2.678) 14.002 0.965 ( 9.716 9.720 2.678) 14.002 1.510 ( 4.153 0.246 -0.058) 4.161 1.510 ( 2.290 3.473 0.058) 4.161 1.554 ( 4.738 2.321 -0.596) 5.309 1.554 ( 4.379 2.943 0.596) 5.309 2.036 ( 4.398 0.087 -0.116) 4.401 2.036 ( 2.275 3.766 0.116) 4.401 2.089 ( 5.538 3.671 -1.414) 6.792 2.089 ( 5.948 2.960 1.414) 6.792 2.552 ( -1.860 -0.226 -2.553) 3.167 2.552 ( -1.125 -1.498 2.553) 3.167 2.935 ( -1.114 -0.809 -0.792) 1.588 2.935 ( -1.258 -0.560 0.792) 1.588 3.045 ( 3.331 1.563 -2.085) 4.229 3.045 ( 3.019 2.103 2.085) 4.229 3.282 ( -1.678 -1.214 -1.311) 2.451 3.282 ( -1.891 -0.846 1.311) 2.451 3.436 ( -1.531 -1.214 -1.607) 2.530 3.436 ( -1.817 -0.719 1.607) 2.530 3.497 ( 4.302 2.096 -0.731) 4.841 3.497 ( 3.966 2.678 0.732) 4.841 3.594 ( -2.807 -1.676 -0.514) 3.309 3.594 ( -2.855 -1.593 0.514) 3.309 3.707 ( -0.787 -2.694 -1.068) 3.003 3.707 ( -2.727 0.665 1.068) 3.003 3.821 ( 2.850 1.646 -0.160) 3.295 3.821 ( 2.850 1.645 0.160) 3.295 4.416 ( -1.118 -0.767 -0.348) 1.400 4.416 ( -1.223 -0.585 0.348) 1.400 4.449 ( 0.314 -0.095 -0.037) 0.330 4.449 ( 0.075 0.319 0.037) 0.330 4.464 ( 1.177 0.102 -0.562) 1.309 4.464 ( 0.677 0.968 0.562) 1.309 4.839 ( 0.781 0.987 -0.990) 1.601 4.839 ( 1.245 0.183 0.990) 1.601 4.925 ( 5.143 3.655 -3.485) 7.207 4.925 ( 5.736 2.626 3.485) 7.207 6.099 ( -0.955 -0.656 -0.554) 1.284 6.099 ( -1.045 -0.499 0.554) 1.284 6.167 ( -5.031 -2.969 -1.387) 6.004 6.167 ( -5.086 -2.873 1.387) 6.004 8.906 ( -4.521 -2.474 -0.233) 5.159 8.906 ( -4.403 -2.678 0.233) 5.159 12.371 ( 4.050 3.263 -0.775) 5.259 12.371 ( 4.851 1.876 0.775) 5.259 12.426 ( 6.645 3.441 -3.336) 8.194 12.426 ( 6.303 4.034 3.336) 8.194 12.704 ( 2.062 0.164 -1.430) 2.515 12.704 ( 1.173 1.703 1.430) 2.515 12.737 ( 3.089 2.726 -1.694) 4.455 12.737 ( 3.906 1.312 1.694) 4.455 13.558 ( 0.152 0.075 -0.498) 0.526 13.558 ( 0.141 0.094 0.498) 0.526 ======================= 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 1.97e-04 1.97e-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 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( 1.077 2.653 -7.697) 8.212 0.573 ( 2.836 -0.394 7.697) 8.212 0.842 ( 9.161 6.442 -2.621) 11.502 0.842 ( 10.160 4.712 2.621) 11.502 1.070 ( 6.535 4.967 -1.956) 8.438 1.070 ( 7.569 3.176 1.956) 8.438 1.414 ( 6.799 4.013 -0.672) 7.923 1.414 ( 6.875 3.882 0.672) 7.923 1.664 ( 4.995 4.312 -0.957) 6.668 1.664 ( 6.232 2.170 0.957) 6.668 1.752 ( 19.849 10.842 -0.827) 22.632 1.752 ( 19.314 11.768 0.827) 22.632 2.114 ( 1.700 0.985 -1.940) 2.762 2.114 ( 1.703 0.980 1.940) 2.762 2.165 ( 3.695 -2.092 -1.909) 4.655 2.165 ( 0.036 4.246 1.909) 4.655 2.587 ( 5.264 -0.156 0.458) 5.286 2.587 ( 2.497 4.637 -0.458) 5.286 2.894 ( -1.319 -2.206 -1.337) 2.897 2.894 ( -2.570 -0.039 1.337) 2.897 3.058 ( -1.051 -1.643 -1.625) 2.538 3.058 ( -1.948 -0.089 1.625) 2.538 3.222 ( -2.523 -2.264 -0.536) 3.432 3.222 ( -3.222 -1.053 0.536) 3.432 3.331 ( -3.429 -4.724 0.162) 5.839 3.331 ( -5.805 -0.608 -0.162) 5.839 3.584 ( 3.674 0.732 -0.799) 3.830 3.584 ( 2.471 2.816 0.799) 3.830 3.625 ( 3.281 -0.255 -0.630) 3.351 3.625 ( 1.420 2.969 0.630) 3.351 3.664 ( -0.679 -2.402 -0.646) 2.578 3.664 ( -2.420 0.613 0.646) 2.578 3.877 ( 3.157 1.195 -0.917) 3.498 3.877 ( 2.614 2.136 0.917) 3.498 4.380 ( -1.918 -0.723 -0.569) 2.127 4.380 ( -1.585 -1.299 0.569) 2.127 4.439 ( -0.310 -1.891 0.276) 1.936 4.439 ( -1.793 0.677 -0.276) 1.936 4.473 ( 0.936 -1.707 -0.254) 1.963 4.473 ( -1.010 1.664 0.254) 1.963 4.880 ( 2.575 1.129 -1.107) 3.022 4.880 ( 2.266 1.665 1.107) 3.022 5.007 ( 1.440 1.039 -3.894) 4.279 5.007 ( 1.619 0.727 3.894) 4.279 6.006 ( -7.053 -4.071 -1.282) 8.244 6.006 ( -7.052 -4.073 1.282) 8.244 6.086 ( -1.339 -0.987 -0.643) 1.784 6.086 ( -1.525 -0.666 0.643) 1.784 8.789 ( -5.099 -3.014 -0.269) 5.929 8.789 ( -5.160 -2.909 0.269) 5.929 12.506 ( 6.419 4.053 -0.686) 7.623 12.506 ( 6.720 3.532 0.686) 7.623 12.567 ( 5.158 3.749 -2.597) 6.885 12.567 ( 5.826 2.593 2.597) 6.885 12.747 ( 2.026 0.988 -1.783) 2.874 12.747 ( 1.869 1.260 1.783) 2.874 12.826 ( 3.346 3.015 -2.171) 5.000 12.826 ( 4.284 1.390 2.171) 5.000 13.562 ( 0.266 0.112 -0.319) 0.430 13.562 ( 0.230 0.174 0.319) 0.430 ======================= 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 1.97e-04 1.97e-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 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( 7.046 6.651 -2.899) 10.114 0.698 ( 9.283 2.777 2.899) 10.114 1.047 ( 7.534 5.260 -1.798) 9.363 1.047 ( 8.322 3.894 1.798) 9.363 1.212 ( 4.134 2.441 -1.347) 4.987 1.212 ( 4.182 2.360 1.347) 4.987 1.454 ( -0.506 -0.845 -0.682) 1.198 1.454 ( -0.985 -0.016 0.682) 1.198 1.777 ( 2.780 2.468 -0.545) 3.757 1.777 ( 3.527 1.173 0.545) 3.757 2.020 ( -3.679 -1.600 -2.684) 4.827 2.020 ( -3.225 -2.386 2.684) 4.827 2.129 ( 5.887 1.374 -2.466) 6.529 2.129 ( 4.133 4.412 2.466) 6.529 2.379 ( 16.735 6.775 -1.582) 18.123 2.379 ( 14.235 11.105 1.582) 18.123 2.645 ( -0.154 1.380 -1.995) 2.431 2.645 ( 1.118 -0.824 1.995) 2.431 2.883 ( 1.217 1.231 -2.668) 3.180 2.883 ( 1.674 0.438 2.668) 3.180 2.993 ( -3.396 -2.252 -1.771) 4.443 2.993 ( -3.648 -1.815 1.771) 4.443 3.176 ( -0.337 -1.629 -0.427) 1.717 3.176 ( -1.579 0.522 0.427) 1.717 3.269 ( -0.127 -1.653 -0.764) 1.825 3.269 ( -1.495 0.716 0.764) 1.825 3.608 ( -1.162 -2.368 -1.187) 2.892 3.608 ( -2.631 0.178 1.187) 2.892 3.621 ( -0.108 -3.334 0.140) 3.339 3.621 ( -2.941 1.574 -0.140) 3.339 3.668 ( 3.242 -1.999 -0.266) 3.818 3.668 ( -0.110 3.807 0.266) 3.818 3.990 ( 6.537 3.096 -1.015) 7.304 3.990 ( 5.950 4.113 1.015) 7.304 4.341 ( -1.292 -0.993 -0.969) 1.896 4.341 ( -1.506 -0.622 0.969) 1.896 4.406 ( -1.078 -1.885 -0.010) 2.171 4.406 ( -2.171 0.009 0.010) 2.171 4.470 ( 0.411 -1.118 -0.369) 1.247 4.470 ( -0.763 0.915 0.369) 1.247 4.941 ( 2.613 1.389 -1.062) 3.144 4.941 ( 2.509 1.568 1.062) 3.144 5.015 ( -0.192 -0.702 -2.391) 2.499 5.015 ( -0.704 0.185 2.391) 2.499 5.828 ( -7.547 -4.390 -0.425) 8.741 5.828 ( -7.575 -4.341 0.425) 8.741 6.056 ( -1.041 -0.961 -0.560) 1.523 6.056 ( -1.353 -0.421 0.560) 1.523 8.681 ( -3.841 -2.168 -0.696) 4.465 8.681 ( -3.798 -2.242 0.696) 4.465 12.650 ( 5.486 1.929 -0.279) 5.822 12.650 ( 4.414 3.787 0.279) 5.822 12.679 ( 3.421 3.357 -0.669) 4.839 12.679 ( 4.617 1.284 0.669) 4.839 12.794 ( 1.727 1.820 -1.355) 2.851 12.794 ( 2.440 0.586 1.355) 2.851 12.906 ( 2.416 2.257 -1.829) 3.779 12.906 ( 3.163 0.964 1.829) 3.779 13.568 ( 0.249 0.136 -0.239) 0.371 13.568 ( 0.243 0.148 0.239) 0.371 ======================= 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 1.97e-04 1.97e-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 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( 6.973 3.651 -0.378) 7.880 0.897 ( 6.648 4.214 0.378) 7.880 1.165 ( 0.626 0.923 -0.780) 1.362 1.165 ( 1.113 0.081 0.780) 1.362 1.278 ( 2.504 0.864 -0.448) 2.687 1.278 ( 2.000 1.737 0.448) 2.687 1.426 ( -0.849 -0.807 -0.462) 1.259 1.426 ( -1.123 -0.332 0.462) 1.259 1.785 ( -1.076 -0.859 -1.003) 1.703 1.785 ( -1.282 -0.503 1.003) 1.703 1.939 ( -2.257 -1.100 -2.457) 3.513 1.939 ( -2.081 -1.405 2.457) 3.513 2.197 ( 1.595 0.156 -1.071) 1.927 2.197 ( 0.933 1.303 1.071) 1.927 2.625 ( 3.965 -2.478 -0.846) 4.752 2.625 ( -0.163 4.673 0.846) 4.752 2.723 ( 9.384 3.357 0.286) 9.970 2.723 ( 7.599 6.448 -0.286) 9.970 2.891 ( -2.289 -4.371 -0.599) 4.971 2.891 ( -4.930 0.204 0.599) 4.971 2.938 ( 1.163 -0.617 -1.474) 1.976 2.938 ( 0.047 1.315 1.474) 1.976 3.166 ( -0.270 0.226 -1.341) 1.386 3.166 ( 0.061 -0.347 1.341) 1.386 3.274 ( 1.094 -0.372 -1.339) 1.769 3.274 ( 0.225 1.134 1.339) 1.769 3.532 ( -2.752 -1.889 -0.633) 3.397 3.532 ( -3.012 -1.438 0.633) 3.397 3.598 ( -0.702 0.094 -1.749) 1.887 3.598 ( -0.270 -0.654 1.749) 1.887 3.699 ( 1.608 -1.082 0.145) 1.944 3.699 ( -0.133 1.934 -0.145) 1.944 4.113 ( 3.330 1.680 -1.220) 3.924 4.113 ( 3.120 2.043 1.220) 3.924 4.320 ( 0.376 -1.400 -1.066) 1.799 4.320 ( -1.024 1.025 1.066) 1.799 4.372 ( -0.509 -1.414 -0.155) 1.511 4.372 ( -1.479 0.266 0.155) 1.511 4.467 ( 0.132 -0.358 -0.366) 0.529 4.467 ( -0.244 0.293 0.366) 0.529 4.989 ( 1.596 0.102 -0.543) 1.689 4.989 ( 0.886 1.332 0.543) 1.689 5.002 ( 0.191 -1.244 -1.292) 1.804 5.002 ( -0.982 0.787 1.292) 1.804 5.687 ( -3.616 -2.062 -0.250) 4.171 5.687 ( -3.594 -2.101 0.250) 4.171 6.034 ( -0.364 -0.578 -0.303) 0.747 6.034 ( -0.683 -0.026 0.303) 0.747 8.619 ( -1.420 -0.715 -0.893) 1.823 8.619 ( -1.329 -0.872 0.893) 1.823 12.715 ( 1.251 0.228 -1.002) 1.619 12.715 ( 0.823 0.969 1.002) 1.619 12.754 ( 2.856 -0.558 -0.079) 2.911 12.754 ( 0.945 2.752 0.079) 2.911 12.838 ( 1.538 0.306 -0.632) 1.690 12.838 ( 1.034 1.178 0.632) 1.690 12.950 ( 0.946 0.623 -0.692) 1.327 12.950 ( 1.013 0.507 0.692) 1.327 13.573 ( 0.079 0.109 -0.343) 0.369 13.573 ( 0.134 0.013 0.343) 0.369 ======================= 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 1.97e-04 1.97e-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 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( -0.324 -0.561 9.955) 9.976 0.584 ( 0.805 1.394 -8.532) 8.683 0.783 ( 6.366 11.026 1.955) 12.881 0.808 ( 6.922 11.989 -2.430) 14.055 0.986 ( 2.968 5.140 1.007) 6.020 1.014 ( 2.920 5.058 -1.539) 6.040 1.353 ( 7.607 13.176 0.748) 15.233 1.356 ( 9.170 15.883 -0.756) 18.356 1.608 ( 4.047 7.009 1.152) 8.175 1.632 ( 4.213 7.296 -1.301) 8.525 1.643 ( 8.206 14.212 -0.334) 16.414 1.668 ( 7.097 12.293 0.771) 14.215 2.054 ( 1.204 2.085 -0.321) 2.429 2.093 ( 0.933 1.616 -1.305) 2.277 2.150 ( 0.582 1.007 -1.475) 1.879 2.209 ( 2.393 4.144 2.879) 5.585 2.540 ( 1.260 2.183 0.791) 2.642 2.595 ( 3.183 5.512 -0.316) 6.373 2.889 ( -2.079 -3.602 -1.271) 4.349 2.907 ( -1.273 -2.204 1.300) 2.858 3.066 ( 0.006 0.011 -1.764) 1.764 3.080 ( 0.370 0.642 1.208) 1.417 3.243 ( -1.675 -2.901 -1.054) 3.512 3.251 ( -1.403 -2.429 1.088) 3.009 3.346 ( -3.347 -5.798 0.011) 6.695 3.392 ( -2.226 -3.855 -0.388) 4.468 3.490 ( -1.148 -1.988 0.378) 2.326 3.517 ( -0.052 -0.090 -0.209) 0.233 3.621 ( 0.842 1.459 2.389) 2.924 3.636 ( 0.076 0.132 -1.864) 1.871 3.677 ( 2.513 4.353 0.180) 5.030 3.715 ( 1.412 2.445 -0.286) 2.838 3.860 ( 1.096 1.898 -0.918) 2.376 3.866 ( 1.515 2.624 0.486) 3.068 4.389 ( -0.942 -1.632 0.330) 1.913 4.397 ( -0.655 -1.134 0.114) 1.314 4.418 ( -1.143 -1.980 0.074) 2.288 4.431 ( -1.017 -1.762 -0.487) 2.092 4.479 ( 0.469 0.813 -0.132) 0.948 4.501 ( 0.831 1.439 -0.034) 1.662 4.865 ( 0.907 1.572 -0.981) 2.063 4.868 ( 1.311 2.270 1.064) 2.829 4.991 ( 1.634 2.830 4.393) 5.475 4.998 ( 1.478 2.559 -4.101) 5.055 6.047 ( -3.465 -6.002 1.219) 7.037 6.048 ( -3.581 -6.203 -1.311) 7.281 6.095 ( -1.238 -2.145 -0.419) 2.512 6.098 ( -0.977 -1.693 0.462) 2.009 8.821 ( -2.953 -5.114 -0.067) 5.906 8.823 ( -2.971 -5.146 0.090) 5.942 12.449 ( 3.269 5.661 0.440) 6.552 12.478 ( 3.713 6.431 -0.866) 7.477 12.529 ( 3.228 5.591 2.860) 7.061 12.538 ( 3.800 6.582 -2.710) 8.069 12.731 ( 1.386 2.401 -1.582) 3.193 12.746 ( 1.053 1.824 1.277) 2.463 12.784 ( 1.922 3.329 2.332) 4.496 12.812 ( 2.368 4.102 -1.712) 5.037 13.560 ( 0.117 0.202 -0.375) 0.442 13.561 ( 0.144 0.250 0.357) 0.459 ======================= 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 1.97e-04 1.97e-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 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( 5.090 4.580 5.185) 8.589 0.675 ( 4.473 7.438 -3.933) 9.529 0.982 ( 5.589 8.276 0.919) 10.029 1.007 ( 5.140 8.074 -0.960) 9.619 1.133 ( 5.971 3.800 0.761) 7.118 1.151 ( 6.197 3.475 -1.285) 7.220 1.455 ( 0.575 0.968 -0.597) 1.274 1.477 ( -0.250 1.477 0.331) 1.534 1.721 ( 4.594 3.841 0.649) 6.024 1.756 ( 3.780 4.840 -0.517) 6.163 2.016 ( 4.255 7.475 1.137) 8.676 2.044 ( 7.382 10.197 -1.629) 12.694 2.069 ( -2.691 -3.584 -2.970) 5.377 2.148 ( -0.368 3.391 2.213) 4.066 2.178 ( 12.267 8.204 -0.818) 14.781 2.245 ( 7.648 2.383 2.565) 8.411 2.642 ( 2.355 6.691 0.325) 7.101 2.722 ( -1.184 6.678 -0.853) 6.836 2.823 ( 2.530 -3.080 -0.735) 4.053 2.857 ( -0.099 -3.645 1.033) 3.789 3.043 ( -2.656 0.014 -1.392) 2.999 3.063 ( -3.332 0.400 1.346) 3.616 3.162 ( -2.039 -3.231 -0.077) 3.821 3.198 ( -0.512 -3.336 0.172) 3.380 3.255 ( -2.596 -1.536 0.988) 3.174 3.327 ( -2.509 0.346 -1.384) 2.886 3.459 ( 2.795 -8.007 0.601) 8.502 3.511 ( 2.494 -5.808 -0.648) 6.353 3.604 ( -0.603 -2.006 1.128) 2.379 3.608 ( -0.293 -1.976 -0.865) 2.177 3.780 ( -0.788 6.665 0.444) 6.726 3.788 ( -1.223 6.736 -0.347) 6.855 3.931 ( 4.403 4.593 -1.112) 6.459 3.949 ( 4.320 5.052 0.800) 6.695 4.351 ( -1.566 -1.656 0.571) 2.349 4.364 ( -1.733 -0.702 -0.579) 1.957 4.391 ( 0.432 -1.608 -0.338) 1.699 4.406 ( 0.681 -1.565 0.419) 1.758 4.484 ( -1.022 1.167 -0.437) 1.612 4.516 ( -1.208 1.959 0.370) 2.331 4.898 ( 1.659 0.048 -1.180) 2.036 4.907 ( 1.363 0.037 1.205) 1.820 5.028 ( 0.196 1.390 -2.625) 2.976 5.035 ( 0.684 2.412 2.756) 3.726 5.888 ( -5.960 -7.233 -0.517) 9.387 5.889 ( -5.931 -7.220 0.487) 9.357 6.062 ( -0.966 -1.346 -0.651) 1.780 6.070 ( -0.994 -0.931 0.624) 1.498 8.717 ( -3.395 -3.745 0.039) 5.055 8.717 ( -3.389 -3.764 -0.055) 5.065 12.576 ( 4.833 3.989 0.140) 6.268 12.610 ( 4.379 4.171 0.442) 6.064 12.645 ( 3.367 5.537 0.258) 6.485 12.671 ( 3.756 5.852 -1.388) 7.091 12.777 ( 0.789 1.893 1.218) 2.386 12.789 ( 1.671 2.486 -1.485) 3.343 12.853 ( 3.005 1.284 2.295) 3.993 12.892 ( 2.315 2.986 -1.405) 4.031 13.565 ( 0.202 0.180 -0.175) 0.322 13.567 ( 0.197 0.261 0.126) 0.350 ======================= 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 1.97e-04 1.97e-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 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( 8.278 6.936 1.371) 10.886 0.864 ( 6.076 9.068 -0.878) 10.951 1.147 ( 3.845 5.204 1.041) 6.554 1.164 ( 3.613 5.655 -1.048) 6.792 1.227 ( 2.860 0.524 -0.674) 2.985 1.254 ( 2.576 1.322 0.504) 2.939 1.446 ( -1.271 -0.043 -0.435) 1.344 1.457 ( -1.833 0.161 0.143) 1.846 1.810 ( 0.671 2.567 0.566) 2.713 1.819 ( -1.583 1.614 -0.105) 2.263 1.958 ( -2.850 -4.083 -2.587) 5.611 1.966 ( -4.414 -2.723 1.902) 5.524 2.140 ( 3.344 -0.384 -1.517) 3.692 2.176 ( 1.662 -0.404 1.525) 2.291 2.495 ( 10.064 4.446 -0.347) 11.008 2.543 ( 12.668 3.909 0.554) 13.269 2.679 ( -0.889 1.569 0.290) 1.827 2.710 ( -0.147 3.383 0.137) 3.389 2.864 ( 1.760 -0.552 -0.064) 1.845 2.906 ( 0.730 1.609 -0.979) 2.020 2.980 ( -3.936 0.450 0.082) 3.962 2.993 ( -2.149 1.603 0.535) 2.734 3.137 ( 1.334 -2.100 0.677) 2.579 3.179 ( 0.556 -1.234 -0.340) 1.396 3.226 ( 0.801 -1.306 -0.071) 1.533 3.298 ( -1.995 0.829 -0.106) 2.163 3.419 ( 3.036 -9.366 1.053) 9.902 3.476 ( 1.245 -7.290 -1.208) 7.493 3.580 ( 0.164 -1.976 1.881) 2.733 3.587 ( 0.170 -1.660 -1.687) 2.373 3.802 ( -3.781 7.733 -0.525) 8.623 3.818 ( -2.886 7.246 0.565) 7.820 4.063 ( 4.236 3.195 -0.553) 5.335 4.078 ( 3.991 3.439 0.386) 5.283 4.310 ( -0.986 -1.335 -0.291) 1.685 4.337 ( -0.830 0.120 0.256) 0.877 4.403 ( 0.216 2.573 -0.066) 2.583 4.419 ( 0.165 1.821 0.168) 1.836 4.471 ( -1.295 0.720 -0.473) 1.556 4.499 ( -2.653 1.601 0.478) 3.135 4.913 ( 1.883 -3.393 -1.332) 4.103 4.919 ( 1.917 -2.698 1.287) 3.551 5.052 ( -0.241 3.646 -1.146) 3.830 5.068 ( -0.718 3.933 1.182) 4.169 5.719 ( -4.698 -6.087 -0.043) 7.689 5.720 ( -4.705 -6.067 0.029) 7.678 6.035 ( -0.617 -0.994 -0.420) 1.243 6.045 ( -0.837 -0.660 0.402) 1.139 8.637 ( -2.132 -1.864 0.703) 2.918 8.640 ( -2.122 -1.760 -0.735) 2.853 12.678 ( 3.249 1.596 0.063) 3.620 12.700 ( 2.430 1.566 0.478) 2.930 12.739 ( 0.962 3.967 -0.426) 4.104 12.774 ( 1.576 4.732 -0.100) 4.988 12.816 ( 1.792 1.527 0.063) 2.355 12.839 ( 1.082 2.375 -0.725) 2.709 12.907 ( 2.547 -0.533 1.396) 2.953 12.947 ( 1.345 1.253 -0.642) 1.947 13.570 ( 0.176 0.106 0.075) 0.219 13.572 ( 0.133 0.174 -0.153) 0.267 ======================= 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 1.97e-04 1.97e-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 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( -0.959 1.661 0.373) 1.954 0.988 ( -1.752 3.034 -0.578) 3.551 1.178 ( -1.217 2.108 0.193) 2.441 1.206 ( -1.758 3.045 -0.092) 3.517 1.276 ( 0.561 -0.971 0.008) 1.122 1.285 ( 0.430 -0.745 0.270) 0.901 1.434 ( -0.626 1.083 -0.284) 1.283 1.441 ( -0.685 1.187 0.006) 1.371 1.793 ( -0.852 1.476 0.387) 1.748 1.816 ( -1.842 3.190 0.706) 3.750 1.906 ( 0.858 -1.487 1.903) 2.563 1.908 ( 0.894 -1.548 -3.113) 3.590 2.171 ( 1.359 -2.354 -0.549) 2.773 2.189 ( 0.729 -1.263 0.467) 1.531 2.580 ( 1.254 -2.172 0.535) 2.564 2.653 ( 0.928 -1.608 -0.794) 2.019 2.759 ( 2.121 -3.675 0.378) 4.260 2.787 ( 3.329 -5.765 0.075) 6.658 2.825 ( -1.284 2.224 1.076) 2.784 2.840 ( -1.200 2.078 -1.579) 2.872 2.980 ( -2.134 3.696 1.049) 4.395 3.009 ( -1.996 3.457 -1.053) 4.128 3.140 ( 1.889 -3.271 1.655) 4.124 3.179 ( 0.048 -0.084 -0.932) 0.937 3.237 ( 1.612 -2.792 -1.237) 3.453 3.274 ( -0.045 0.079 1.579) 1.582 3.398 ( 4.350 -7.535 0.999) 8.758 3.438 ( 2.088 -3.617 -1.586) 4.467 3.571 ( 0.788 -1.365 1.968) 2.521 3.582 ( 0.608 -1.053 -1.699) 2.090 3.810 ( -4.864 8.425 -0.854) 9.766 3.832 ( -4.277 7.409 0.794) 8.592 4.121 ( 0.526 -0.911 -1.018) 1.464 4.128 ( 0.275 -0.477 0.969) 1.115 4.294 ( 0.366 -0.634 -0.433) 0.851 4.334 ( -0.457 0.792 0.310) 0.966 4.428 ( -2.747 4.757 0.144) 5.495 4.430 ( -2.378 4.119 -0.110) 4.758 4.464 ( -0.092 0.159 -0.460) 0.495 4.475 ( -0.477 0.825 0.518) 1.085 4.909 ( 2.356 -4.080 -1.274) 4.881 4.922 ( 2.038 -3.529 1.264) 4.267 5.078 ( -2.152 3.727 -0.581) 4.342 5.080 ( -2.198 3.807 0.562) 4.432 5.639 ( 1.422 -2.463 0.376) 2.868 5.640 ( 1.415 -2.451 -0.370) 2.855 6.024 ( 0.229 -0.396 -0.237) 0.515 6.033 ( 0.069 -0.120 0.223) 0.263 8.609 ( 0.079 -0.137 0.764) 0.780 8.612 ( 0.034 -0.059 -0.800) 0.803 12.718 ( 0.347 -0.600 0.341) 0.772 12.724 ( -0.500 0.865 -0.611) 1.171 12.765 ( -0.943 1.633 0.998) 2.134 12.814 ( -1.520 2.632 0.059) 3.040 12.844 ( -0.186 0.322 -1.335) 1.386 12.865 ( -0.697 1.207 0.129) 1.400 12.927 ( 1.084 -1.878 0.521) 2.230 12.964 ( 0.046 -0.079 0.018) 0.093 13.573 ( 0.006 -0.010 0.251) 0.252 13.574 ( -0.026 0.045 -0.342) 0.346 ======================= 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 1.97e-04 1.97e-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 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 5.609 9.716 1.952) 11.387 0.859 ( 5.747 9.955 -1.060) 11.543 1.146 ( 4.158 7.203 -0.218) 8.320 1.148 ( 3.568 6.179 0.473) 7.151 1.214 ( 1.869 3.237 -1.220) 3.932 1.225 ( 2.150 3.723 0.611) 4.342 1.458 ( -0.313 -0.543 -0.322) 0.705 1.476 ( -0.678 -1.174 -0.059) 1.357 1.812 ( 2.354 4.076 0.608) 4.746 1.845 ( 1.569 2.718 0.384) 3.162 1.960 ( -3.423 -5.929 -2.697) 7.358 2.019 ( -2.687 -4.654 -0.720) 5.422 2.108 ( 0.967 1.675 1.391) 2.382 2.146 ( -0.195 -0.339 1.032) 1.104 2.425 ( 5.778 10.008 -1.513) 11.655 2.427 ( 5.951 10.307 1.497) 11.995 2.684 ( -2.738 -4.743 0.053) 5.476 2.761 ( -2.572 -4.454 0.130) 5.145 2.827 ( 5.071 8.784 0.147) 10.144 2.921 ( 4.090 7.084 -0.939) 8.233 3.009 ( -2.328 -4.032 -0.269) 4.663 3.047 ( -2.392 -4.143 1.019) 4.891 3.111 ( -1.055 -1.827 0.523) 2.173 3.123 ( -0.353 -0.611 -0.248) 0.748 3.236 ( -0.588 -1.018 0.987) 1.534 3.327 ( -2.121 -3.674 0.008) 4.242 3.344 ( 0.224 0.389 -1.138) 1.223 3.406 ( -2.360 -4.087 -0.106) 4.721 3.566 ( -0.837 -1.449 1.937) 2.560 3.574 ( -0.596 -1.032 -1.884) 2.229 3.883 ( 2.396 4.150 1.142) 4.926 3.892 ( 2.502 4.333 -1.029) 5.109 4.040 ( 2.691 4.661 -0.897) 5.456 4.055 ( 2.407 4.169 0.625) 4.855 4.314 ( -0.973 -1.685 -0.038) 1.946 4.349 ( -0.429 -0.743 -0.171) 0.875 4.403 ( 1.581 2.738 -0.047) 3.162 4.418 ( 1.417 2.454 0.304) 2.849 4.499 ( 0.202 0.349 -0.530) 0.666 4.542 ( 0.244 0.422 0.582) 0.759 4.876 ( -1.017 -1.761 -1.300) 2.414 4.885 ( -0.854 -1.479 1.306) 2.150 5.073 ( 1.692 2.930 -1.306) 3.627 5.096 ( 1.770 3.065 1.316) 3.776 5.729 ( -4.578 -7.929 -0.061) 9.156 5.730 ( -4.579 -7.931 0.032) 9.158 6.036 ( -0.662 -1.147 -0.499) 1.415 6.049 ( -0.642 -1.112 0.474) 1.369 8.648 ( -1.596 -2.765 0.523) 3.235 8.651 ( -1.550 -2.684 -0.567) 3.151 12.655 ( 2.010 3.481 -0.052) 4.020 12.685 ( 1.985 3.439 1.031) 4.103 12.758 ( 2.748 4.760 -1.638) 5.735 12.784 ( 2.863 4.959 -0.659) 5.763 12.811 ( 0.795 1.376 1.080) 1.921 12.843 ( 1.469 2.544 -1.203) 3.175 12.873 ( 0.395 0.685 2.300) 2.432 12.939 ( 0.892 1.546 -0.712) 1.922 13.569 ( 0.113 0.195 -0.074) 0.238 13.572 ( 0.119 0.207 -0.033) 0.241 ======================= 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 1.97e-04 1.97e-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 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( 4.573 7.610 0.056) 8.878 1.026 ( 2.130 5.590 -0.293) 5.989 1.234 ( -0.250 3.509 0.186) 3.523 1.251 ( 2.028 1.659 -0.301) 2.637 1.261 ( 0.118 3.084 -0.104) 3.088 1.276 ( 0.371 1.476 0.552) 1.619 1.449 ( -0.210 0.200 -0.166) 0.334 1.457 ( -0.348 0.055 -0.258) 0.437 1.804 ( -1.771 -4.016 0.818) 4.464 1.839 ( -0.279 -2.758 2.450) 3.699 1.912 ( -1.131 1.208 -2.144) 2.709 1.925 ( -2.333 0.361 -1.387) 2.738 2.147 ( 0.359 2.281 0.694) 2.411 2.175 ( 0.924 1.651 -0.463) 1.948 2.538 ( 1.108 -1.836 1.642) 2.701 2.559 ( 5.341 -1.536 -1.256) 5.698 2.649 ( 3.851 -2.045 -0.394) 4.378 2.690 ( 0.139 -3.817 -0.215) 3.826 2.893 ( -3.404 -0.539 -1.192) 3.647 2.910 ( -4.933 -0.302 0.941) 5.031 3.010 ( 3.849 2.588 -0.372) 4.653 3.041 ( 3.126 0.252 0.838) 3.246 3.079 ( -1.771 -1.147 0.062) 2.110 3.123 ( 1.058 -2.713 0.417) 2.941 3.217 ( -0.396 -0.285 -0.472) 0.679 3.298 ( 0.509 -0.764 0.648) 1.124 3.318 ( -1.917 -0.300 0.557) 2.019 3.378 ( 1.782 -2.537 -0.500) 3.140 3.552 ( 0.182 -0.505 1.209) 1.323 3.565 ( 0.234 -0.605 -1.345) 1.493 3.958 ( -0.967 6.919 1.101) 7.072 3.966 ( -1.800 7.718 -1.135) 8.006 4.097 ( 1.274 0.426 -0.551) 1.452 4.109 ( 1.484 0.148 0.336) 1.529 4.285 ( -0.342 -1.477 0.047) 1.517 4.335 ( 0.073 -1.432 -0.357) 1.478 4.453 ( 0.568 0.910 -0.468) 1.171 4.465 ( 0.510 1.401 0.470) 1.563 4.516 ( -0.442 4.026 -0.142) 4.053 4.538 ( -1.989 2.482 0.401) 3.206 4.849 ( 0.505 -2.173 -0.878) 2.397 4.864 ( 0.782 -2.277 1.004) 2.608 5.132 ( 0.449 3.773 -0.493) 3.831 5.144 ( -0.383 3.190 0.412) 3.239 5.598 ( -1.600 -5.242 0.142) 5.482 5.598 ( -1.596 -5.313 -0.146) 5.549 6.019 ( -0.180 -0.466 -0.244) 0.556 6.030 ( -0.269 -0.759 0.228) 0.837 8.610 ( -0.622 -0.804 0.422) 1.100 8.613 ( -0.603 -0.869 -0.484) 1.164 12.706 ( 1.010 0.959 0.058) 1.394 12.744 ( 0.727 2.629 0.421) 2.760 12.807 ( -1.211 2.640 0.135) 2.907 12.843 ( 0.882 1.223 -1.038) 1.831 12.858 ( 0.563 2.905 -0.563) 3.012 12.877 ( 1.147 -0.114 0.726) 1.362 12.887 ( 0.675 -0.046 0.320) 0.748 12.955 ( 0.411 -0.269 0.133) 0.509 13.573 ( 0.059 0.109 0.031) 0.128 13.575 ( 0.039 0.051 -0.174) 0.185 ======================= 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 1.97e-04 1.97e-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 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 43 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( -1.012 -1.753 -0.511) 2.087 1.062 ( 1.012 1.753 -0.511) 2.087 1.271 ( -0.134 -0.231 0.073) 0.277 1.271 ( 0.134 0.231 0.073) 0.277 1.280 ( 0.000 0.000 -0.157) 0.157 1.319 ( -0.000 -0.000 0.742) 0.742 1.451 ( -0.000 -0.000 -0.043) 0.043 1.462 ( -0.000 -0.000 -0.392) 0.392 1.760 ( -0.841 -1.456 1.542) 2.281 1.760 ( 0.841 1.456 1.542) 2.281 1.937 ( -0.159 -0.275 -1.422) 1.457 1.937 ( 0.159 0.275 -1.422) 1.457 2.201 ( -0.000 -0.000 1.920) 1.920 2.219 ( 0.000 0.000 -1.891) 1.891 2.493 ( -0.643 -1.113 0.283) 1.316 2.493 ( 0.643 1.113 0.283) 1.316 2.643 ( -0.597 -1.034 -0.393) 1.257 2.643 ( 0.597 1.034 -0.393) 1.257 2.884 ( -0.395 -0.684 -0.248) 0.827 2.884 ( 0.395 0.684 -0.248) 0.827 3.008 ( 0.000 0.000 -1.122) 1.122 3.060 ( -0.000 -0.000 1.262) 1.262 3.095 ( -0.371 -0.643 0.637) 0.979 3.095 ( 0.371 0.643 0.637) 0.979 3.211 ( 0.000 0.000 -0.983) 0.983 3.306 ( -0.499 -0.865 0.226) 1.024 3.306 ( 0.499 0.865 0.226) 1.024 3.358 ( -0.000 -0.000 0.864) 0.864 3.554 ( -0.231 -0.400 -0.174) 0.493 3.554 ( 0.231 0.400 -0.174) 0.493 4.060 ( -0.549 -0.950 0.154) 1.108 4.060 ( 0.549 0.950 0.154) 1.108 4.094 ( -0.000 -0.000 -0.579) 0.579 4.106 ( -0.000 -0.000 0.374) 0.374 4.278 ( -1.167 -2.022 -0.500) 2.388 4.278 ( 1.167 2.022 -0.500) 2.388 4.460 ( -0.000 -0.000 -0.782) 0.782 4.474 ( -0.000 -0.000 0.886) 0.886 4.569 ( -0.183 -0.317 0.118) 0.385 4.569 ( 0.183 0.317 0.118) 0.385 4.835 ( -0.289 -0.500 0.156) 0.598 4.835 ( 0.289 0.500 0.156) 0.598 5.180 ( -0.134 -0.233 -0.060) 0.275 5.180 ( 0.134 0.233 -0.060) 0.275 5.536 ( -0.000 -0.000 -0.660) 0.660 5.538 ( -0.000 -0.000 0.655) 0.655 6.018 ( -0.162 -0.281 -0.005) 0.324 6.018 ( 0.162 0.281 -0.005) 0.324 8.603 ( -0.043 -0.075 -0.037) 0.094 8.603 ( 0.043 0.075 -0.037) 0.094 12.715 ( -0.000 -0.000 0.103) 0.103 12.784 ( -0.000 -0.000 0.371) 0.371 12.840 ( -0.419 -0.725 0.303) 0.890 12.840 ( 0.419 0.725 0.303) 0.890 12.862 ( 0.000 0.000 -1.082) 1.082 12.895 ( -0.288 -0.498 -0.191) 0.606 12.895 ( 0.288 0.498 -0.191) 0.606 12.949 ( -0.000 -0.000 0.607) 0.607 13.574 ( -0.033 -0.057 -0.082) 0.105 13.574 ( 0.033 0.057 -0.082) 0.105 =================== 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 13.470 13.470 6.771 0.000 -0.000 -0.000 3/19440 20.0 6.278 6.278 2.074 0.000 -0.000 -0.000 3/19440 30.0 3.451 3.451 1.098 0.000 -0.000 -0.000 3/19440 40.0 2.327 2.327 0.731 0.000 -0.000 -0.000 3/19440 50.0 1.757 1.757 0.548 0.000 -0.000 -0.000 3/19440 60.0 1.417 1.417 0.439 0.000 -0.000 -0.000 3/19440 70.0 1.192 1.192 0.367 0.000 -0.000 -0.000 3/19440 80.0 1.032 1.032 0.316 0.000 -0.000 -0.000 3/19440 90.0 0.912 0.912 0.278 0.000 -0.000 -0.000 3/19440 100.0 0.820 0.820 0.249 0.000 -0.000 -0.000 3/19440 110.0 0.745 0.745 0.225 0.000 -0.000 -0.000 3/19440 120.0 0.684 0.684 0.206 0.000 -0.000 -0.000 3/19440 130.0 0.634 0.634 0.190 0.000 -0.000 -0.000 3/19440 140.0 0.590 0.590 0.177 0.000 -0.000 -0.000 3/19440 150.0 0.553 0.553 0.165 0.000 -0.000 -0.000 3/19440 160.0 0.521 0.521 0.155 0.000 -0.000 -0.000 3/19440 170.0 0.492 0.492 0.146 0.000 -0.000 -0.000 3/19440 180.0 0.467 0.467 0.138 0.000 -0.000 -0.000 3/19440 190.0 0.444 0.444 0.131 0.000 -0.000 -0.000 3/19440 200.0 0.424 0.424 0.125 0.000 -0.000 -0.000 3/19440 210.0 0.405 0.405 0.119 0.000 -0.000 -0.000 3/19440 220.0 0.388 0.388 0.114 0.000 -0.000 -0.000 3/19440 230.0 0.372 0.372 0.109 0.000 -0.000 -0.000 3/19440 240.0 0.358 0.358 0.105 0.000 -0.000 -0.000 3/19440 250.0 0.345 0.345 0.101 0.000 -0.000 -0.000 3/19440 260.0 0.332 0.332 0.097 0.000 -0.000 -0.000 3/19440 270.0 0.321 0.321 0.094 0.000 -0.000 -0.000 3/19440 280.0 0.310 0.310 0.091 0.000 -0.000 -0.000 3/19440 290.0 0.300 0.300 0.088 0.000 -0.000 -0.000 3/19440 300.0 0.291 0.291 0.085 0.000 -0.000 -0.000 3/19440 310.0 0.282 0.282 0.082 0.000 -0.000 -0.000 3/19440 320.0 0.274 0.274 0.080 0.000 -0.000 -0.000 3/19440 330.0 0.266 0.266 0.078 0.000 -0.000 -0.000 3/19440 340.0 0.259 0.259 0.075 0.000 -0.000 -0.000 3/19440 350.0 0.252 0.252 0.073 0.000 -0.000 -0.000 3/19440 360.0 0.245 0.245 0.071 0.000 -0.000 -0.000 3/19440 370.0 0.239 0.239 0.069 0.000 -0.000 -0.000 3/19440 380.0 0.233 0.233 0.068 0.000 -0.000 -0.000 3/19440 390.0 0.227 0.227 0.066 0.000 -0.000 -0.000 3/19440 400.0 0.222 0.222 0.064 0.000 -0.000 -0.000 3/19440 410.0 0.216 0.216 0.063 0.000 -0.000 -0.000 3/19440 420.0 0.212 0.212 0.061 0.000 -0.000 -0.000 3/19440 430.0 0.207 0.207 0.060 0.000 -0.000 -0.000 3/19440 440.0 0.202 0.202 0.059 0.000 -0.000 -0.000 3/19440 450.0 0.198 0.198 0.057 0.000 -0.000 -0.000 3/19440 460.0 0.194 0.194 0.056 0.000 -0.000 -0.000 3/19440 470.0 0.190 0.190 0.055 0.000 -0.000 -0.000 3/19440 480.0 0.186 0.186 0.054 0.000 -0.000 -0.000 3/19440 490.0 0.182 0.182 0.053 0.000 -0.000 -0.000 3/19440 500.0 0.179 0.179 0.052 0.000 -0.000 -0.000 3/19440 510.0 0.176 0.176 0.051 0.000 -0.000 -0.000 3/19440 520.0 0.172 0.172 0.050 0.000 -0.000 -0.000 3/19440 530.0 0.169 0.169 0.049 0.000 -0.000 -0.000 3/19440 540.0 0.166 0.166 0.048 0.000 -0.000 -0.000 3/19440 550.0 0.163 0.163 0.047 0.000 -0.000 -0.000 3/19440 560.0 0.160 0.160 0.046 0.000 -0.000 -0.000 3/19440 570.0 0.158 0.158 0.046 0.000 -0.000 -0.000 3/19440 580.0 0.155 0.155 0.045 0.000 -0.000 -0.000 3/19440 590.0 0.152 0.152 0.044 0.000 -0.000 -0.000 3/19440 600.0 0.150 0.150 0.043 0.000 -0.000 -0.000 3/19440 610.0 0.147 0.147 0.043 0.000 -0.000 -0.000 3/19440 620.0 0.145 0.145 0.042 0.000 -0.000 -0.000 3/19440 630.0 0.143 0.143 0.041 0.000 -0.000 -0.000 3/19440 640.0 0.141 0.141 0.041 0.000 -0.000 -0.000 3/19440 650.0 0.139 0.139 0.040 0.000 -0.000 -0.000 3/19440 660.0 0.137 0.137 0.039 0.000 -0.000 -0.000 3/19440 670.0 0.135 0.135 0.039 0.000 -0.000 -0.000 3/19440 680.0 0.133 0.133 0.038 0.000 -0.000 -0.000 3/19440 690.0 0.131 0.131 0.038 0.000 -0.000 -0.000 3/19440 700.0 0.129 0.129 0.037 0.000 -0.000 -0.000 3/19440 710.0 0.127 0.127 0.037 0.000 -0.000 -0.000 3/19440 720.0 0.125 0.125 0.036 0.000 -0.000 -0.000 3/19440 730.0 0.124 0.124 0.036 0.000 -0.000 -0.000 3/19440 740.0 0.122 0.122 0.035 0.000 -0.000 -0.000 3/19440 750.0 0.121 0.121 0.035 0.000 -0.000 -0.000 3/19440 760.0 0.119 0.119 0.034 0.000 -0.000 -0.000 3/19440 770.0 0.117 0.117 0.034 0.000 -0.000 -0.000 3/19440 780.0 0.116 0.116 0.033 0.000 -0.000 -0.000 3/19440 790.0 0.115 0.115 0.033 0.000 -0.000 -0.000 3/19440 800.0 0.113 0.113 0.033 0.000 -0.000 -0.000 3/19440 810.0 0.112 0.112 0.032 0.000 -0.000 -0.000 3/19440 820.0 0.110 0.110 0.032 0.000 -0.000 -0.000 3/19440 830.0 0.109 0.109 0.032 0.000 -0.000 -0.000 3/19440 840.0 0.108 0.108 0.031 0.000 -0.000 -0.000 3/19440 850.0 0.107 0.107 0.031 0.000 -0.000 -0.000 3/19440 860.0 0.105 0.105 0.030 0.000 -0.000 -0.000 3/19440 870.0 0.104 0.104 0.030 0.000 -0.000 -0.000 3/19440 880.0 0.103 0.103 0.030 0.000 -0.000 -0.000 3/19440 890.0 0.102 0.102 0.029 0.000 -0.000 -0.000 3/19440 900.0 0.101 0.101 0.029 0.000 -0.000 -0.000 3/19440 910.0 0.100 0.100 0.029 0.000 -0.000 -0.000 3/19440 920.0 0.099 0.099 0.028 0.000 -0.000 -0.000 3/19440 930.0 0.098 0.098 0.028 0.000 -0.000 -0.000 3/19440 940.0 0.096 0.096 0.028 0.000 -0.000 -0.000 3/19440 950.0 0.095 0.095 0.028 0.000 -0.000 -0.000 3/19440 960.0 0.095 0.095 0.027 0.000 -0.000 -0.000 3/19440 970.0 0.094 0.094 0.027 0.000 -0.000 -0.000 3/19440 980.0 0.093 0.093 0.027 0.000 -0.000 -0.000 3/19440 990.0 0.092 0.092 0.026 0.000 -0.000 -0.000 3/19440 1000.0 0.091 0.091 0.026 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 2026-01-07 22:12:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|