----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:28:03]------------------------- 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: [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.381231654999999 4.381231654999999 4.380567895000000 b 4.381231654999999 -4.381231654999999 4.380567895000000 c 4.381231654999999 4.381231654999999 -4.380567895000000 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 2 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 *3 Pr 0.50058695958955 0.12500000000000 0.87558695958955 140.908 4 Pr 0.37500000000000 0.49941304041045 0.62441304041045 140.908 5 Pr 0.24941304041045 0.62500000000000 0.12441304041045 140.908 6 Pr 0.87500000000000 0.75058695958955 0.37558695958955 140.908 *7 S 0.47797799190900 0.39128051870447 0.24643708978488 32.065 8 S 0.27202200809099 0.01845909787588 0.41330252679546 32.065 9 S 0.98154090212412 0.39484342891958 0.25356291021512 32.065 10 S 0.14128051870447 0.72797799190900 0.74643708978488 32.065 11 S 0.14484342891958 0.23154090212412 0.75356291021512 32.065 12 S 0.60871948129553 0.85515657108042 0.08669747320454 32.065 13 S 0.76845909787588 0.52202200809099 0.91330252679546 32.065 14 S 0.60515657108042 0.85871948129553 0.58669747320454 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.762463309999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.762463309999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.761135790000001 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 1 2 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 2 3 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 1 4 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 2 *5 Pr 0.25000000000000 0.62558695958955 0.87500000000000 140.908 > 3 6 Pr 0.37441304041045 0.25000000000000 0.12500000000000 140.908 > 4 7 Pr 0.25000000000000 0.87441304041045 0.37500000000000 140.908 > 5 8 Pr 0.12558695958955 0.25000000000000 0.62500000000000 140.908 > 6 9 Pr 0.75000000000000 0.12558695958955 0.37500000000000 140.908 > 3 10 Pr 0.87441304041045 0.75000000000000 0.62500000000000 140.908 > 4 11 Pr 0.75000000000000 0.37441304041045 0.87500000000000 140.908 > 5 12 Pr 0.62558695958955 0.75000000000000 0.12500000000000 140.908 > 6 *13 S 0.07986980829017 0.16656728149471 0.31141071041429 32.065 > 7 14 S 0.07986980829017 0.33343271850529 0.93858928958571 32.065 > 8 15 S 0.83343271850529 0.42013019170983 0.56141071041429 32.065 > 9 16 S 0.66656728149471 0.07986980829017 0.06141071041429 32.065 > 10 17 S 0.42013019170983 0.33343271850529 0.81141071041429 32.065 > 11 18 S 0.16656728149471 0.92013019170983 0.68858928958571 32.065 > 12 19 S 0.33343271850529 0.57986980829017 0.18858928958571 32.065 > 13 20 S 0.42013019170983 0.16656728149471 0.43858928958571 32.065 > 14 21 S 0.57986980829017 0.66656728149471 0.81141071041429 32.065 > 7 22 S 0.57986980829017 0.83343271850529 0.43858928958571 32.065 > 8 23 S 0.33343271850529 0.92013019170983 0.06141071041429 32.065 > 9 24 S 0.16656728149471 0.57986980829017 0.56141071041429 32.065 > 10 25 S 0.92013019170983 0.83343271850529 0.31141071041429 32.065 > 11 26 S 0.66656728149471 0.42013019170983 0.18858928958571 32.065 > 12 27 S 0.83343271850529 0.07986980829017 0.68858928958571 32.065 > 13 28 S 0.92013019170983 0.66656728149471 0.93858928958571 32.065 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.762463309999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.762463309999998 0.000000000000000 c 0.000000000000000 0.000000000000000 17.522271580000002 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 1 2 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 1 3 Ba 0.50000000000000 0.00000000000000 0.37500000000000 137.327 > 2 4 Ba 0.50000000000000 0.00000000000000 0.87500000000000 137.327 > 2 5 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 1 6 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 1 7 Ba 0.00000000000000 0.50000000000000 0.12500000000000 137.327 > 2 8 Ba 0.00000000000000 0.50000000000000 0.62500000000000 137.327 > 2 *9 Pr 0.25000000000000 0.62558695958955 0.43750000000000 140.908 > 3 10 Pr 0.25000000000000 0.62558695958955 0.93750000000000 140.908 > 3 11 Pr 0.37441304041045 0.25000000000000 0.06250000000000 140.908 > 4 12 Pr 0.37441304041045 0.25000000000000 0.56250000000000 140.908 > 4 13 Pr 0.25000000000000 0.87441304041045 0.18750000000000 140.908 > 5 14 Pr 0.25000000000000 0.87441304041045 0.68750000000000 140.908 > 5 15 Pr 0.12558695958955 0.25000000000000 0.31250000000000 140.908 > 6 16 Pr 0.12558695958955 0.25000000000000 0.81250000000000 140.908 > 6 17 Pr 0.75000000000000 0.12558695958955 0.18750000000000 140.908 > 3 18 Pr 0.75000000000000 0.12558695958955 0.68750000000000 140.908 > 3 19 Pr 0.87441304041045 0.75000000000000 0.31250000000000 140.908 > 4 20 Pr 0.87441304041045 0.75000000000000 0.81250000000000 140.908 > 4 21 Pr 0.75000000000000 0.37441304041045 0.43750000000000 140.908 > 5 22 Pr 0.75000000000000 0.37441304041045 0.93750000000000 140.908 > 5 23 Pr 0.62558695958955 0.75000000000000 0.06250000000000 140.908 > 6 24 Pr 0.62558695958955 0.75000000000000 0.56250000000000 140.908 > 6 *25 S 0.07986980829017 0.16656728149471 0.15570535520715 32.065 > 7 26 S 0.07986980829017 0.16656728149471 0.65570535520715 32.065 > 7 27 S 0.07986980829017 0.33343271850529 0.46929464479285 32.065 > 8 28 S 0.07986980829017 0.33343271850529 0.96929464479285 32.065 > 8 29 S 0.83343271850529 0.42013019170983 0.28070535520715 32.065 > 9 30 S 0.83343271850529 0.42013019170983 0.78070535520715 32.065 > 9 31 S 0.66656728149471 0.07986980829017 0.03070535520715 32.065 > 10 32 S 0.66656728149471 0.07986980829017 0.53070535520715 32.065 > 10 33 S 0.42013019170983 0.33343271850529 0.40570535520715 32.065 > 11 34 S 0.42013019170983 0.33343271850529 0.90570535520715 32.065 > 11 35 S 0.16656728149471 0.92013019170983 0.34429464479285 32.065 > 12 36 S 0.16656728149471 0.92013019170983 0.84429464479285 32.065 > 12 37 S 0.33343271850529 0.57986980829017 0.09429464479285 32.065 > 13 38 S 0.33343271850529 0.57986980829017 0.59429464479285 32.065 > 13 39 S 0.42013019170983 0.16656728149471 0.21929464479285 32.065 > 14 40 S 0.42013019170983 0.16656728149471 0.71929464479285 32.065 > 14 41 S 0.57986980829017 0.66656728149471 0.40570535520715 32.065 > 7 42 S 0.57986980829017 0.66656728149471 0.90570535520715 32.065 > 7 43 S 0.57986980829017 0.83343271850529 0.21929464479285 32.065 > 8 44 S 0.57986980829017 0.83343271850529 0.71929464479285 32.065 > 8 45 S 0.33343271850529 0.92013019170983 0.03070535520715 32.065 > 9 46 S 0.33343271850529 0.92013019170983 0.53070535520715 32.065 > 9 47 S 0.16656728149471 0.57986980829017 0.28070535520715 32.065 > 10 48 S 0.16656728149471 0.57986980829017 0.78070535520715 32.065 > 10 49 S 0.92013019170983 0.83343271850529 0.15570535520715 32.065 > 11 50 S 0.92013019170983 0.83343271850529 0.65570535520715 32.065 > 11 51 S 0.66656728149471 0.42013019170983 0.09429464479285 32.065 > 12 52 S 0.66656728149471 0.42013019170983 0.59429464479285 32.065 > 12 53 S 0.83343271850529 0.07986980829017 0.34429464479285 32.065 > 13 54 S 0.83343271850529 0.07986980829017 0.84429464479285 32.065 > 13 55 S 0.92013019170983 0.66656728149471 0.46929464479285 32.065 > 14 56 S 0.92013019170983 0.66656728149471 0.96929464479285 32.065 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.2219189 0.0000000 0.0000000 0.0000000 8.2219189 0.0000000 0.0000000 0.0000000 7.7831190 -------------------------- Born effective charges -------------------------- 1 Ba 2.5747318 0.1020165 0.0000000 -0.1020165 2.5747318 0.0000000 0.0000000 -0.0000000 2.9543411 2 Ba 2.5747318 -0.1020165 0.0000000 0.1020165 2.5747318 0.0000000 0.0000000 -0.0000000 2.9543411 3 Pr 4.2290155 0.0000000 0.5085977 0.0000000 3.7884938 0.0000000 0.5017640 -0.0000000 3.9365122 4 Pr 3.7884938 0.0000000 0.0000000 0.0000000 4.2290155 -0.5085977 0.0000000 -0.5017640 3.9365122 5 Pr 4.2290155 0.0000000 -0.5085977 0.0000000 3.7884938 0.0000000 -0.5017640 -0.0000000 3.9365122 6 Pr 3.7884938 0.0000000 0.0000000 0.0000000 4.2290155 0.5085977 0.0000000 0.5017640 3.9365122 7 S -2.9066818 0.1905216 0.2542749 0.2033481 -2.3894388 -0.1659845 0.3032785 -0.1138298 -2.7068414 8 S -2.9066818 -0.1905216 -0.2542749 -0.2033481 -2.3894388 -0.1659845 -0.3032785 -0.1138298 -2.7068414 9 S -2.3894388 0.2033481 0.1659845 0.1905216 -2.9066818 -0.2542749 0.1138298 -0.3032785 -2.7068414 10 S -2.3894388 0.2033481 -0.1659845 0.1905216 -2.9066818 0.2542749 -0.1138298 0.3032785 -2.7068414 11 S -2.9066818 0.1905216 -0.2542749 0.2033481 -2.3894388 0.1659845 -0.3032785 0.1138298 -2.7068414 12 S -2.3894388 -0.2033481 0.1659845 -0.1905216 -2.9066818 0.2542749 0.1138298 0.3032785 -2.7068414 13 S -2.3894388 -0.2033481 -0.1659845 -0.1905216 -2.9066818 -0.2542749 -0.1138298 -0.3032785 -2.7068414 14 S -2.9066818 -0.1905216 0.2542749 -0.2033481 -2.3894388 0.1659845 0.3032785 0.1138298 -2.7068414 ---------------------------------------------------------------------------- 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: 168/168 Permutation basis: 4326/4326 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 474 Number of blocks in projector: 474 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 63 Use standard eigh solver. Tree of FC basis block matrices: - (474, 457), data: False |-- (63, 60), data: True |-- (96, 93), data: True |-- (123, 118), data: True |-- (192, 186), data: True ----- Solver_atoms: 1 -- 56 / 56 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 240 - Time: 0.202 Solver_block: 200 / 240 - Time: 0.204 Solver_block: 240 / 240 - Time: 0.094 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.510 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xy) -0.00000000 (xy) Permutation basis: 168/168 Permutation basis: 4326/4326 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 474 Number of blocks in projector: 474 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 63 Use standard eigh solver. Tree of FC basis block matrices: - (474, 457), data: False |-- (63, 60), data: True |-- (96, 93), data: True |-- (123, 118), data: True |-- (192, 186), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:28:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:28:10]------------------------- 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): [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.381231654999999 4.381231654999999 4.380567895000000 b 4.381231654999999 -4.381231654999999 4.380567895000000 c 4.381231654999999 4.381231654999999 -4.380567895000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 2 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 3 Pr 0.50058695958955 0.12500000000000 0.87558695958955 140.908 4 Pr 0.37500000000000 0.49941304041045 0.62441304041045 140.908 5 Pr 0.24941304041045 0.62500000000000 0.12441304041045 140.908 6 Pr 0.87500000000000 0.75058695958955 0.37558695958955 140.908 7 S 0.47797799190900 0.39128051870447 0.24643708978488 32.065 8 S 0.27202200809099 0.01845909787588 0.41330252679546 32.065 9 S 0.98154090212412 0.39484342891958 0.25356291021512 32.065 10 S 0.14128051870447 0.72797799190900 0.74643708978488 32.065 11 S 0.14484342891958 0.23154090212412 0.75356291021512 32.065 12 S 0.60871948129553 0.85515657108042 0.08669747320454 32.065 13 S 0.76845909787588 0.52202200809099 0.91330252679546 32.065 14 S 0.60515657108042 0.85871948129553 0.58669747320454 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.762463309999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.762463309999998 0.000000000000000 c 0.000000000000000 0.000000000000000 17.522271580000002 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 1 2 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 1 3 Ba 0.50000000000000 0.00000000000000 0.37500000000000 137.327 > 3 4 Ba 0.50000000000000 0.00000000000000 0.87500000000000 137.327 > 3 5 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 1 6 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 1 7 Ba 0.00000000000000 0.50000000000000 0.12500000000000 137.327 > 3 8 Ba 0.00000000000000 0.50000000000000 0.62500000000000 137.327 > 3 9 Pr 0.25000000000000 0.62558695958955 0.43750000000000 140.908 > 9 10 Pr 0.25000000000000 0.62558695958955 0.93750000000000 140.908 > 9 11 Pr 0.37441304041045 0.25000000000000 0.06250000000000 140.908 > 11 12 Pr 0.37441304041045 0.25000000000000 0.56250000000000 140.908 > 11 13 Pr 0.25000000000000 0.87441304041045 0.18750000000000 140.908 > 13 14 Pr 0.25000000000000 0.87441304041045 0.68750000000000 140.908 > 13 15 Pr 0.12558695958955 0.25000000000000 0.31250000000000 140.908 > 15 16 Pr 0.12558695958955 0.25000000000000 0.81250000000000 140.908 > 15 17 Pr 0.75000000000000 0.12558695958955 0.18750000000000 140.908 > 9 18 Pr 0.75000000000000 0.12558695958955 0.68750000000000 140.908 > 9 19 Pr 0.87441304041045 0.75000000000000 0.31250000000000 140.908 > 11 20 Pr 0.87441304041045 0.75000000000000 0.81250000000000 140.908 > 11 21 Pr 0.75000000000000 0.37441304041045 0.43750000000000 140.908 > 13 22 Pr 0.75000000000000 0.37441304041045 0.93750000000000 140.908 > 13 23 Pr 0.62558695958955 0.75000000000000 0.06250000000000 140.908 > 15 24 Pr 0.62558695958955 0.75000000000000 0.56250000000000 140.908 > 15 25 S 0.07986980829017 0.16656728149471 0.15570535520715 32.065 > 25 26 S 0.07986980829017 0.16656728149471 0.65570535520715 32.065 > 25 27 S 0.07986980829017 0.33343271850529 0.46929464479285 32.065 > 27 28 S 0.07986980829017 0.33343271850529 0.96929464479285 32.065 > 27 29 S 0.83343271850529 0.42013019170983 0.28070535520715 32.065 > 29 30 S 0.83343271850529 0.42013019170983 0.78070535520715 32.065 > 29 31 S 0.66656728149471 0.07986980829017 0.03070535520715 32.065 > 31 32 S 0.66656728149471 0.07986980829017 0.53070535520715 32.065 > 31 33 S 0.42013019170983 0.33343271850529 0.40570535520715 32.065 > 33 34 S 0.42013019170983 0.33343271850529 0.90570535520715 32.065 > 33 35 S 0.16656728149471 0.92013019170983 0.34429464479285 32.065 > 35 36 S 0.16656728149471 0.92013019170983 0.84429464479285 32.065 > 35 37 S 0.33343271850529 0.57986980829017 0.09429464479285 32.065 > 37 38 S 0.33343271850529 0.57986980829017 0.59429464479285 32.065 > 37 39 S 0.42013019170983 0.16656728149471 0.21929464479285 32.065 > 39 40 S 0.42013019170983 0.16656728149471 0.71929464479285 32.065 > 39 41 S 0.57986980829017 0.66656728149471 0.40570535520715 32.065 > 25 42 S 0.57986980829017 0.66656728149471 0.90570535520715 32.065 > 25 43 S 0.57986980829017 0.83343271850529 0.21929464479285 32.065 > 27 44 S 0.57986980829017 0.83343271850529 0.71929464479285 32.065 > 27 45 S 0.33343271850529 0.92013019170983 0.03070535520715 32.065 > 29 46 S 0.33343271850529 0.92013019170983 0.53070535520715 32.065 > 29 47 S 0.16656728149471 0.57986980829017 0.28070535520715 32.065 > 31 48 S 0.16656728149471 0.57986980829017 0.78070535520715 32.065 > 31 49 S 0.92013019170983 0.83343271850529 0.15570535520715 32.065 > 33 50 S 0.92013019170983 0.83343271850529 0.65570535520715 32.065 > 33 51 S 0.66656728149471 0.42013019170983 0.09429464479285 32.065 > 35 52 S 0.66656728149471 0.42013019170983 0.59429464479285 32.065 > 35 53 S 0.83343271850529 0.07986980829017 0.34429464479285 32.065 > 37 54 S 0.83343271850529 0.07986980829017 0.84429464479285 32.065 > 37 55 S 0.92013019170983 0.66656728149471 0.46929464479285 32.065 > 39 56 S 0.92013019170983 0.66656728149471 0.96929464479285 32.065 > 39 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.2219189 0.0000000 0.0000000 0.0000000 8.2219189 0.0000000 0.0000000 0.0000000 7.7831190 -------------------------- Born effective charges -------------------------- 1 Ba 2.5747318 0.1020165 0.0000000 -0.1020165 2.5747318 0.0000000 0.0000000 -0.0000000 2.9543411 2 Ba 2.5747318 -0.1020165 0.0000000 0.1020165 2.5747318 0.0000000 0.0000000 -0.0000000 2.9543411 3 Pr 4.2290155 0.0000000 0.5085977 0.0000000 3.7884938 0.0000000 0.5017640 -0.0000000 3.9365122 4 Pr 3.7884938 0.0000000 0.0000000 0.0000000 4.2290155 -0.5085977 0.0000000 -0.5017640 3.9365122 5 Pr 4.2290155 0.0000000 -0.5085977 0.0000000 3.7884938 0.0000000 -0.5017640 -0.0000000 3.9365122 6 Pr 3.7884938 0.0000000 0.0000000 0.0000000 4.2290155 0.5085977 0.0000000 0.5017640 3.9365122 7 S -2.9066818 0.1905216 0.2542749 0.2033481 -2.3894388 -0.1659845 0.3032785 -0.1138298 -2.7068414 8 S -2.9066818 -0.1905216 -0.2542749 -0.2033481 -2.3894388 -0.1659845 -0.3032785 -0.1138298 -2.7068414 9 S -2.3894388 0.2033481 0.1659845 0.1905216 -2.9066818 -0.2542749 0.1138298 -0.3032785 -2.7068414 10 S -2.3894388 0.2033481 -0.1659845 0.1905216 -2.9066818 0.2542749 -0.1138298 0.3032785 -2.7068414 11 S -2.9066818 0.1905216 -0.2542749 0.2033481 -2.3894388 0.1659845 -0.3032785 0.1138298 -2.7068414 12 S -2.3894388 -0.2033481 0.1659845 -0.1905216 -2.9066818 0.2542749 0.1138298 0.3032785 -2.7068414 13 S -2.3894388 -0.2033481 -0.1659845 -0.1905216 -2.9066818 -0.2542749 -0.1138298 -0.3032785 -2.7068414 14 S -2.9066818 -0.1905216 0.2542749 -0.2033481 -2.3894388 0.1659845 0.3032785 0.1138298 -2.7068414 ---------------------------------------------------------------------------- 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[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xzy) -0.00000000 (xzy) -0.00000000 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:28:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:28:15]------------------------- 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): [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.381231654999999 4.381231654999999 4.380567895000000 b 4.381231654999999 -4.381231654999999 4.380567895000000 c 4.381231654999999 4.381231654999999 -4.380567895000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 2 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 3 Pr 0.50058695958955 0.12500000000000 0.87558695958955 140.908 4 Pr 0.37500000000000 0.49941304041045 0.62441304041045 140.908 5 Pr 0.24941304041045 0.62500000000000 0.12441304041045 140.908 6 Pr 0.87500000000000 0.75058695958955 0.37558695958955 140.908 7 S 0.47797799190900 0.39128051870447 0.24643708978488 32.065 8 S 0.27202200809099 0.01845909787588 0.41330252679546 32.065 9 S 0.98154090212412 0.39484342891958 0.25356291021512 32.065 10 S 0.14128051870447 0.72797799190900 0.74643708978488 32.065 11 S 0.14484342891958 0.23154090212412 0.75356291021512 32.065 12 S 0.60871948129553 0.85515657108042 0.08669747320454 32.065 13 S 0.76845909787588 0.52202200809099 0.91330252679546 32.065 14 S 0.60515657108042 0.85871948129553 0.58669747320454 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.762463309999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.762463309999998 0.000000000000000 c 0.000000000000000 0.000000000000000 17.522271580000002 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 1 2 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 1 3 Ba 0.50000000000000 0.00000000000000 0.37500000000000 137.327 > 3 4 Ba 0.50000000000000 0.00000000000000 0.87500000000000 137.327 > 3 5 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 1 6 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 1 7 Ba 0.00000000000000 0.50000000000000 0.12500000000000 137.327 > 3 8 Ba 0.00000000000000 0.50000000000000 0.62500000000000 137.327 > 3 9 Pr 0.25000000000000 0.62558695958955 0.43750000000000 140.908 > 9 10 Pr 0.25000000000000 0.62558695958955 0.93750000000000 140.908 > 9 11 Pr 0.37441304041045 0.25000000000000 0.06250000000000 140.908 > 11 12 Pr 0.37441304041045 0.25000000000000 0.56250000000000 140.908 > 11 13 Pr 0.25000000000000 0.87441304041045 0.18750000000000 140.908 > 13 14 Pr 0.25000000000000 0.87441304041045 0.68750000000000 140.908 > 13 15 Pr 0.12558695958955 0.25000000000000 0.31250000000000 140.908 > 15 16 Pr 0.12558695958955 0.25000000000000 0.81250000000000 140.908 > 15 17 Pr 0.75000000000000 0.12558695958955 0.18750000000000 140.908 > 9 18 Pr 0.75000000000000 0.12558695958955 0.68750000000000 140.908 > 9 19 Pr 0.87441304041045 0.75000000000000 0.31250000000000 140.908 > 11 20 Pr 0.87441304041045 0.75000000000000 0.81250000000000 140.908 > 11 21 Pr 0.75000000000000 0.37441304041045 0.43750000000000 140.908 > 13 22 Pr 0.75000000000000 0.37441304041045 0.93750000000000 140.908 > 13 23 Pr 0.62558695958955 0.75000000000000 0.06250000000000 140.908 > 15 24 Pr 0.62558695958955 0.75000000000000 0.56250000000000 140.908 > 15 25 S 0.07986980829017 0.16656728149471 0.15570535520715 32.065 > 25 26 S 0.07986980829017 0.16656728149471 0.65570535520715 32.065 > 25 27 S 0.07986980829017 0.33343271850529 0.46929464479285 32.065 > 27 28 S 0.07986980829017 0.33343271850529 0.96929464479285 32.065 > 27 29 S 0.83343271850529 0.42013019170983 0.28070535520715 32.065 > 29 30 S 0.83343271850529 0.42013019170983 0.78070535520715 32.065 > 29 31 S 0.66656728149471 0.07986980829017 0.03070535520715 32.065 > 31 32 S 0.66656728149471 0.07986980829017 0.53070535520715 32.065 > 31 33 S 0.42013019170983 0.33343271850529 0.40570535520715 32.065 > 33 34 S 0.42013019170983 0.33343271850529 0.90570535520715 32.065 > 33 35 S 0.16656728149471 0.92013019170983 0.34429464479285 32.065 > 35 36 S 0.16656728149471 0.92013019170983 0.84429464479285 32.065 > 35 37 S 0.33343271850529 0.57986980829017 0.09429464479285 32.065 > 37 38 S 0.33343271850529 0.57986980829017 0.59429464479285 32.065 > 37 39 S 0.42013019170983 0.16656728149471 0.21929464479285 32.065 > 39 40 S 0.42013019170983 0.16656728149471 0.71929464479285 32.065 > 39 41 S 0.57986980829017 0.66656728149471 0.40570535520715 32.065 > 25 42 S 0.57986980829017 0.66656728149471 0.90570535520715 32.065 > 25 43 S 0.57986980829017 0.83343271850529 0.21929464479285 32.065 > 27 44 S 0.57986980829017 0.83343271850529 0.71929464479285 32.065 > 27 45 S 0.33343271850529 0.92013019170983 0.03070535520715 32.065 > 29 46 S 0.33343271850529 0.92013019170983 0.53070535520715 32.065 > 29 47 S 0.16656728149471 0.57986980829017 0.28070535520715 32.065 > 31 48 S 0.16656728149471 0.57986980829017 0.78070535520715 32.065 > 31 49 S 0.92013019170983 0.83343271850529 0.15570535520715 32.065 > 33 50 S 0.92013019170983 0.83343271850529 0.65570535520715 32.065 > 33 51 S 0.66656728149471 0.42013019170983 0.09429464479285 32.065 > 35 52 S 0.66656728149471 0.42013019170983 0.59429464479285 32.065 > 35 53 S 0.83343271850529 0.07986980829017 0.34429464479285 32.065 > 37 54 S 0.83343271850529 0.07986980829017 0.84429464479285 32.065 > 37 55 S 0.92013019170983 0.66656728149471 0.46929464479285 32.065 > 39 56 S 0.92013019170983 0.66656728149471 0.96929464479285 32.065 > 39 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.2219189 0.0000000 0.0000000 0.0000000 8.2219189 0.0000000 0.0000000 0.0000000 7.7831190 -------------------------- Born effective charges -------------------------- 1 Ba 2.5747318 0.1020165 0.0000000 -0.1020165 2.5747318 0.0000000 0.0000000 -0.0000000 2.9543411 2 Ba 2.5747318 -0.1020165 0.0000000 0.1020165 2.5747318 0.0000000 0.0000000 -0.0000000 2.9543411 3 Pr 4.2290155 0.0000000 0.5085977 0.0000000 3.7884938 0.0000000 0.5017640 -0.0000000 3.9365122 4 Pr 3.7884938 0.0000000 0.0000000 0.0000000 4.2290155 -0.5085977 0.0000000 -0.5017640 3.9365122 5 Pr 4.2290155 0.0000000 -0.5085977 0.0000000 3.7884938 0.0000000 -0.5017640 -0.0000000 3.9365122 6 Pr 3.7884938 0.0000000 0.0000000 0.0000000 4.2290155 0.5085977 0.0000000 0.5017640 3.9365122 7 S -2.9066818 0.1905216 0.2542749 0.2033481 -2.3894388 -0.1659845 0.3032785 -0.1138298 -2.7068414 8 S -2.9066818 -0.1905216 -0.2542749 -0.2033481 -2.3894388 -0.1659845 -0.3032785 -0.1138298 -2.7068414 9 S -2.3894388 0.2033481 0.1659845 0.1905216 -2.9066818 -0.2542749 0.1138298 -0.3032785 -2.7068414 10 S -2.3894388 0.2033481 -0.1659845 0.1905216 -2.9066818 0.2542749 -0.1138298 0.3032785 -2.7068414 11 S -2.9066818 0.1905216 -0.2542749 0.2033481 -2.3894388 0.1659845 -0.3032785 0.1138298 -2.7068414 12 S -2.3894388 -0.2033481 0.1659845 -0.1905216 -2.9066818 0.2542749 0.1138298 0.3032785 -2.7068414 13 S -2.3894388 -0.2033481 -0.1659845 -0.1905216 -2.9066818 -0.2542749 -0.1138298 -0.3032785 -2.7068414 14 S -2.9066818 -0.1905216 0.2542749 -0.2033481 -2.3894388 0.1659845 0.3032785 0.1138298 -2.7068414 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xzy) -0.00000000 (xzy) -0.00000000 (xyz) 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 ... [ 8 8 8 ] 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: 0.60, Number of G-points: 321, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/59) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 59 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 2.417 ( 0.000 0.000 0.000) 0.000 2.482 ( 0.000 0.000 0.000) 0.000 2.482 ( -0.000 -0.000 0.000) 0.000 2.557 ( -0.000 -0.000 0.000) 0.000 2.826 ( 0.000 0.000 0.000) 0.000 2.945 ( 0.000 0.000 0.000) 0.000 2.998 ( 0.000 0.000 0.000) 0.000 2.998 ( 0.000 0.000 0.000) 0.000 3.487 ( 0.000 0.000 0.000) 0.000 3.603 ( -0.000 -0.000 0.000) 0.000 3.603 ( 0.000 0.000 0.000) 0.000 3.760 ( 0.000 0.000 0.000) 0.000 3.891 ( 0.000 0.000 0.000) 0.000 3.891 ( 0.000 0.000 0.000) 0.000 4.028 ( -0.000 -0.000 0.000) 0.000 4.585 ( -0.000 -0.000 0.000) 0.000 4.625 ( -0.000 -0.000 0.000) 0.000 4.625 ( -0.000 -0.000 0.000) 0.000 5.317 ( 0.000 0.000 0.000) 0.000 5.430 ( 0.000 0.000 0.000) 0.000 5.430 ( 0.000 0.000 0.000) 0.000 5.558 ( 0.000 0.000 0.000) 0.000 5.936 ( 0.000 0.000 0.000) 0.000 5.936 ( 0.000 0.000 0.000) 0.000 6.160 ( 0.000 0.000 0.000) 0.000 6.222 ( 0.000 0.000 0.000) 0.000 6.585 ( 0.000 0.000 0.000) 0.000 6.585 ( -0.000 -0.000 0.000) 0.000 6.668 ( -0.000 -0.000 0.000) 0.000 6.859 ( -0.000 -0.000 0.000) 0.000 6.859 ( 0.000 0.000 0.000) 0.000 6.933 ( 0.000 0.000 0.000) 0.000 7.433 ( 0.000 0.000 0.000) 0.000 7.581 ( 0.000 0.000 0.000) 0.000 7.925 ( 0.000 0.000 0.000) 0.000 8.154 ( 0.000 0.000 0.000) 0.000 8.154 ( 0.000 0.000 0.000) 0.000 8.288 ( 0.000 0.000 0.000) 0.000 8.537 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/59) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( -0.000 15.121 18.347) 23.775 0.553 ( -0.000 19.907 18.000) 26.838 0.927 ( -0.000 26.968 36.120) 45.077 2.365 ( 0.000 -4.382 -1.623) 4.673 2.463 ( 0.000 -2.518 -1.174) 2.778 2.492 ( -0.000 1.837 -0.212) 1.849 2.595 ( 0.000 -2.340 4.190) 4.799 2.802 ( -0.000 1.843 -4.418) 4.787 2.963 ( 0.000 -2.075 -1.536) 2.581 2.983 ( 0.000 -0.482 3.347) 3.382 3.004 ( -0.000 1.531 -3.529) 3.847 3.315 ( 0.000 -3.557 -8.955) 9.636 3.524 ( 0.000 -1.265 -7.910) 8.010 3.555 ( -0.000 0.951 -10.823) 10.864 3.875 ( -0.000 0.158 11.031) 11.032 3.947 ( -0.000 -0.116 5.357) 5.358 3.967 ( -0.000 0.724 3.428) 3.504 4.065 ( 0.000 -3.357 -0.486) 3.392 4.577 ( 0.000 -2.259 0.820) 2.404 4.610 ( 0.000 -1.033 -1.127) 1.529 5.068 ( -0.000 14.935 -16.078) 21.945 5.309 ( 0.000 -1.625 1.203) 2.022 5.478 ( -0.000 3.479 1.680) 3.864 5.495 ( -0.000 5.136 -3.169) 6.035 5.599 ( -0.000 3.448 1.947) 3.960 5.882 ( 0.000 -6.961 0.588) 6.985 6.002 ( -0.000 5.897 -5.197) 7.860 6.215 ( -0.000 1.499 -2.378) 2.811 6.549 ( 0.000 -2.084 0.079) 2.085 6.559 ( 0.000 -2.413 -1.925) 3.087 6.682 ( 0.000 -2.187 4.329) 4.850 6.830 ( -0.000 0.980 1.633) 1.905 6.873 ( -0.000 1.494 5.778) 5.968 6.973 ( -0.000 11.454 -2.192) 11.662 7.443 ( -0.000 1.547 -0.232) 1.565 7.575 ( 0.000 -0.991 0.136) 1.000 7.886 ( 0.000 -1.080 -4.155) 4.293 8.086 ( 0.000 -7.004 6.672) 9.673 8.136 ( 0.000 -1.898 -0.779) 2.052 8.271 ( 0.000 -0.301 -1.907) 1.930 8.471 ( 0.000 -15.964 10.270) 18.982 8.607 ( 0.000 -3.454 6.018) 6.939 ======================= Grid point 2 (3/59) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( -0.000 14.422 16.966) 22.267 1.068 ( -0.000 18.095 15.697) 23.955 1.760 ( -0.000 22.516 28.639) 36.430 2.274 ( 0.000 -6.742 0.916) 6.804 2.390 ( 0.000 -4.905 -2.021) 5.305 2.517 ( -0.000 1.646 -1.533) 2.249 2.608 ( 0.000 -2.115 3.300) 3.919 2.768 ( -0.000 1.831 -3.881) 4.291 2.844 ( 0.000 -4.215 -5.740) 7.122 2.960 ( 0.000 -0.039 -1.869) 1.869 3.037 ( 0.000 -0.784 3.901) 3.980 3.221 ( -0.000 3.357 -6.700) 7.494 3.364 ( 0.000 -2.624 -10.195) 10.527 3.438 ( -0.000 1.819 -5.234) 5.541 3.913 ( 0.000 -6.092 -1.815) 6.357 3.979 ( 0.000 -3.202 5.418) 6.293 4.013 ( 0.000 -1.792 -2.641) 3.192 4.052 ( -0.000 1.415 4.597) 4.809 4.563 ( 0.000 -1.500 -1.867) 2.395 4.570 ( 0.000 -1.268 1.199) 1.745 5.048 ( -0.000 5.845 -7.365) 9.403 5.311 ( 0.000 -0.787 1.401) 1.607 5.521 ( -0.000 1.793 0.773) 1.953 5.565 ( -0.000 2.914 2.126) 3.608 5.688 ( -0.000 3.173 2.500) 4.040 5.797 ( 0.000 -5.904 1.900) 6.202 6.017 ( -0.000 2.326 -0.807) 2.462 6.205 ( -0.000 1.860 -2.076) 2.788 6.472 ( 0.000 -4.496 -2.740) 5.265 6.539 ( -0.000 1.248 -0.486) 1.339 6.730 ( 0.000 -2.777 7.245) 7.759 6.878 ( -0.000 2.255 2.402) 3.295 7.003 ( -0.000 4.214 4.813) 6.397 7.115 ( -0.000 8.773 0.812) 8.811 7.467 ( -0.000 2.039 -0.013) 2.039 7.558 ( 0.000 -1.060 -0.264) 1.093 7.791 ( 0.000 -1.591 -5.811) 6.025 8.072 ( 0.000 -5.127 -0.693) 5.174 8.083 ( 0.000 -1.983 1.362) 2.406 8.237 ( -0.000 0.358 -2.429) 2.456 8.389 ( 0.000 -10.646 5.001) 11.762 8.623 ( 0.000 -0.651 0.302) 0.718 ======================= Grid point 3 (4/59) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( -0.000 12.748 14.310) 19.165 1.494 ( -0.000 13.793 10.664) 17.435 2.116 ( 0.000 -6.135 1.599) 6.340 2.229 ( 0.000 -4.957 -7.396) 8.903 2.381 ( -0.000 7.509 6.791) 10.124 2.477 ( 0.000 -3.724 2.129) 4.289 2.615 ( 0.000 -1.835 1.903) 2.643 2.724 ( 0.000 -1.569 -2.476) 2.931 2.851 ( -0.000 7.416 1.640) 7.595 3.007 ( -0.000 2.868 5.116) 5.864 3.058 ( -0.000 0.737 2.342) 2.455 3.165 ( -0.000 1.658 -4.506) 4.801 3.191 ( 0.000 -2.055 -6.850) 7.151 3.478 ( -0.000 6.017 1.235) 6.143 3.772 ( 0.000 -5.763 -4.754) 7.471 3.857 ( 0.000 -8.717 -8.776) 12.370 3.995 ( 0.000 -2.852 3.164) 4.260 4.114 ( -0.000 0.398 1.990) 2.029 4.509 ( 0.000 -1.596 -1.564) 2.235 4.584 ( -0.000 0.249 0.843) 0.879 5.029 ( -0.000 2.234 -3.259) 3.951 5.322 ( 0.000 -0.318 0.956) 1.007 5.558 ( -0.000 1.351 1.154) 1.777 5.605 ( 0.000 -0.893 1.289) 1.568 5.734 ( -0.000 0.747 1.094) 1.325 5.786 ( 0.000 -1.128 1.887) 2.198 6.051 ( -0.000 2.192 0.872) 2.359 6.216 ( -0.000 2.037 0.001) 2.037 6.365 ( 0.000 -4.479 -2.970) 5.374 6.566 ( -0.000 3.015 -0.692) 3.094 6.799 ( 0.000 -2.141 6.855) 7.182 6.956 ( -0.000 3.406 2.233) 4.072 7.105 ( -0.000 3.212 1.463) 3.530 7.209 ( -0.000 1.506 1.370) 2.035 7.502 ( -0.000 1.544 1.247) 1.985 7.550 ( -0.000 1.113 -0.553) 1.243 7.695 ( 0.000 -0.280 -4.954) 4.962 7.973 ( 0.000 -5.849 -1.058) 5.944 8.075 ( 0.000 -1.350 0.543) 1.455 8.222 ( -0.000 1.849 -1.975) 2.706 8.319 ( 0.000 -5.824 2.237) 6.239 8.602 ( 0.000 -0.890 -1.143) 1.449 ======================= Grid point 4 (5/59) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.646 ( -0.000 0.000 0.000) 0.000 1.671 ( -0.000 0.000 0.000) 0.000 2.022 ( -0.000 0.000 0.000) 0.000 2.109 ( 0.000 -0.000 0.000) 0.000 2.382 ( -0.000 0.000 0.000) 0.000 2.533 ( -0.000 0.000 0.000) 0.000 2.646 ( -0.000 0.000 0.000) 0.000 2.686 ( -0.000 0.000 0.000) 0.000 2.925 ( -0.000 0.000 0.000) 0.000 3.011 ( 0.000 -0.000 0.000) 0.000 3.043 ( -0.000 0.000 -0.000) 0.000 3.143 ( -0.000 0.000 0.000) 0.000 3.353 ( 0.000 -0.000 -0.000) 0.000 3.583 ( -0.000 0.000 0.000) 0.000 3.600 ( 0.000 -0.000 -0.000) 0.000 3.653 ( -0.000 0.000 0.000) 0.000 3.996 ( -0.000 0.000 0.000) 0.000 4.129 ( -0.000 0.000 0.000) 0.000 4.485 ( -0.000 0.000 0.000) 0.000 4.593 ( -0.000 0.000 0.000) 0.000 5.021 ( -0.000 0.000 0.000) 0.000 5.326 ( -0.000 0.000 0.000) 0.000 5.586 ( 0.000 -0.000 0.000) 0.000 5.595 ( -0.000 0.000 0.000) 0.000 5.751 ( -0.000 0.000 0.000) 0.000 5.789 ( -0.000 0.000 0.000) 0.000 6.080 ( -0.000 0.000 0.000) 0.000 6.269 ( 0.000 -0.000 -0.000) 0.000 6.271 ( -0.000 0.000 0.000) 0.000 6.585 ( -0.000 0.000 0.000) 0.000 6.839 ( -0.000 0.000 0.000) 0.000 7.007 ( -0.000 0.000 0.000) 0.000 7.133 ( -0.000 0.000 0.000) 0.000 7.219 ( -0.000 0.000 0.000) 0.000 7.540 ( 0.000 -0.000 -0.000) 0.000 7.544 ( -0.000 0.000 0.000) 0.000 7.661 ( -0.000 0.000 0.000) 0.000 7.914 ( -0.000 0.000 0.000) 0.000 8.067 ( -0.000 0.000 0.000) 0.000 8.221 ( -0.000 0.000 0.000) 0.000 8.296 ( -0.000 0.000 0.000) 0.000 8.584 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/59) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( 8.031 8.031 19.480) 22.549 0.925 ( 12.295 12.295 17.978) 25.010 1.588 ( 13.214 13.214 35.162) 39.819 2.335 ( -3.287 -3.287 1.431) 4.863 2.414 ( -3.044 -3.044 -1.778) 4.657 2.509 ( 2.114 2.114 -0.143) 2.993 2.648 ( -1.647 -1.647 3.621) 4.306 2.727 ( -0.405 -0.405 -4.883) 4.916 2.861 ( -3.981 -3.981 -6.213) 8.384 2.983 ( 2.575 2.575 -3.575) 5.103 3.040 ( -1.564 -1.564 4.744) 5.234 3.199 ( 2.660 2.660 -7.639) 8.515 3.380 ( -0.599 -0.599 -10.275) 10.310 3.420 ( 1.109 1.109 -8.385) 8.531 3.954 ( -3.770 -3.770 -3.197) 6.216 4.008 ( -1.311 -1.311 8.209) 8.416 4.028 ( -0.084 -0.084 -0.336) 0.356 4.045 ( 0.679 0.679 3.536) 3.664 4.567 ( -1.837 -1.837 -1.567) 3.034 4.571 ( -1.903 -1.903 0.455) 2.730 4.991 ( 6.026 6.026 -5.784) 10.299 5.313 ( -2.002 -2.002 1.786) 3.348 5.512 ( 1.407 1.407 1.754) 2.652 5.535 ( 2.428 2.428 3.448) 4.867 5.664 ( 2.493 2.493 3.557) 5.008 5.891 ( -3.225 -3.225 0.037) 4.561 5.950 ( -0.431 -0.431 -0.088) 0.616 6.193 ( 2.364 2.364 -2.868) 4.405 6.501 ( -2.272 -2.272 -1.207) 3.433 6.543 ( -0.135 -0.135 -2.921) 2.928 6.752 ( -1.796 -1.796 7.330) 7.758 6.866 ( 0.605 0.605 3.137) 3.252 6.976 ( 2.899 2.899 3.406) 5.330 7.035 ( 6.059 6.059 4.140) 9.517 7.452 ( 1.784 1.784 -0.450) 2.563 7.566 ( -0.118 -0.118 -1.024) 1.038 7.805 ( -0.676 -0.676 -6.057) 6.132 8.079 ( -3.326 -3.326 0.432) 4.724 8.134 ( -0.274 -0.274 -0.683) 0.785 8.228 ( 0.139 0.139 -3.669) 3.674 8.549 ( -1.590 -1.590 1.471) 2.688 8.567 ( -8.526 -8.526 2.943) 12.411 ======================= Grid point 11 (7/59) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( 4.304 10.163 17.264) 20.490 1.346 ( 7.249 13.102 14.049) 20.532 2.109 ( 3.091 6.954 9.255) 11.982 2.292 ( -1.752 -6.528 -3.741) 7.725 2.363 ( -1.929 -2.892 6.392) 7.276 2.546 ( 3.463 -2.058 2.544) 4.765 2.651 ( -0.984 0.142 1.416) 1.730 2.667 ( -2.887 -0.291 -1.709) 3.368 2.770 ( -2.053 2.367 -0.131) 3.136 2.988 ( 3.040 2.661 1.350) 4.260 3.063 ( -1.741 0.425 0.539) 1.872 3.141 ( 4.397 1.239 -6.581) 8.011 3.243 ( 2.256 1.234 -8.604) 8.980 3.396 ( 0.148 4.027 0.620) 4.077 3.817 ( -2.244 -3.464 -6.829) 7.979 3.977 ( 0.617 -6.311 -3.446) 7.217 4.045 ( -0.965 -2.844 1.854) 3.530 4.091 ( -2.049 -0.207 2.825) 3.496 4.515 ( -2.170 -2.059 -1.773) 3.477 4.554 ( -2.935 -0.293 -0.291) 2.964 5.005 ( 1.822 2.635 -1.331) 3.469 5.312 ( -2.386 -1.457 1.492) 3.169 5.562 ( 1.832 0.807 2.688) 3.352 5.618 ( 1.512 1.548 3.235) 3.892 5.735 ( 1.319 0.619 1.789) 2.308 5.819 ( -0.951 -4.536 0.595) 4.673 5.977 ( -4.707 1.349 1.353) 5.079 6.201 ( 2.070 2.587 -0.963) 3.451 6.439 ( 1.465 -3.254 -2.704) 4.477 6.507 ( -1.449 2.437 -2.749) 3.949 6.833 ( -0.667 -2.228 7.325) 7.685 6.927 ( 1.619 2.450 2.400) 3.793 7.068 ( 1.648 3.313 2.585) 4.514 7.186 ( 3.576 4.771 4.324) 7.365 7.480 ( 1.550 2.592 0.235) 3.029 7.546 ( 0.484 0.359 -1.597) 1.707 7.707 ( 0.092 -0.814 -5.695) 5.753 8.020 ( -2.598 -3.750 -1.864) 4.928 8.116 ( 1.496 -1.349 0.308) 2.038 8.192 ( -0.549 1.371 -2.244) 2.686 8.427 ( -0.654 -9.291 -0.119) 9.314 8.567 ( -5.131 0.361 -1.053) 5.251 ======================= Grid point 12 (8/59) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.589 ( 3.394 8.353 13.035) 15.849 1.647 ( 3.520 6.656 5.285) 9.199 2.085 ( -1.819 -7.920 -6.455) 10.378 2.146 ( -1.150 -4.405 -0.560) 4.587 2.358 ( 2.730 2.333 -4.261) 5.572 2.530 ( -3.655 -3.285 2.669) 5.592 2.619 ( -6.521 0.670 -2.763) 7.114 2.703 ( 1.384 -2.251 3.168) 4.125 2.901 ( 3.083 6.211 2.443) 7.352 3.006 ( 2.241 -0.759 -3.483) 4.211 3.071 ( 2.788 1.929 -2.260) 4.075 3.164 ( 3.983 3.153 -3.388) 6.106 3.283 ( 3.528 8.295 14.307) 16.910 3.509 ( -1.341 4.720 4.782) 6.851 3.681 ( -1.346 -3.797 -4.875) 6.324 3.740 ( 1.224 -12.117 -8.623) 14.922 4.013 ( -1.983 -1.779 -1.319) 2.972 4.110 ( -1.900 -0.659 0.912) 2.208 4.471 ( -2.414 -0.983 -0.857) 2.744 4.551 ( -3.813 1.057 -1.090) 4.104 5.026 ( 0.966 0.356 1.365) 1.709 5.310 ( -2.699 -0.937 0.466) 2.894 5.602 ( 2.959 0.177 1.714) 3.425 5.650 ( 2.462 -2.619 2.018) 4.122 5.740 ( -0.650 0.250 0.063) 0.699 5.790 ( -1.629 -1.778 0.255) 2.425 6.014 ( -5.871 0.868 1.147) 6.045 6.237 ( -0.095 1.970 1.117) 2.267 6.350 ( 4.391 -2.241 -3.124) 5.836 6.528 ( -2.330 3.815 -1.433) 4.694 6.871 ( 0.956 -2.062 1.303) 2.620 6.996 ( 2.533 3.894 0.193) 4.650 7.132 ( 0.831 0.517 2.571) 2.751 7.255 ( 2.286 -1.414 1.858) 3.267 7.526 ( 0.947 2.123 0.420) 2.362 7.549 ( 1.415 2.124 -0.900) 2.706 7.640 ( 0.917 2.127 -3.216) 3.963 7.934 ( -2.212 -3.825 -1.673) 4.725 8.102 ( 2.342 -1.847 0.653) 3.054 8.204 ( -0.440 1.816 0.369) 1.904 8.313 ( -1.547 -4.338 -1.815) 4.950 8.550 ( -3.996 0.416 -1.478) 4.281 ======================= Grid point 13 (9/59) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( 1.943 -10.897 -9.965) 14.893 1.701 ( 4.895 -8.820 -3.213) 10.587 2.016 ( -0.628 5.282 -0.351) 5.331 2.136 ( -1.671 4.184 4.495) 6.364 2.394 ( -1.256 3.558 0.266) 3.783 2.511 ( -0.866 -3.033 1.793) 3.628 2.614 ( -2.590 0.811 -1.969) 3.353 2.669 ( 0.638 -1.551 -0.802) 1.859 2.947 ( 2.273 -2.573 -0.982) 3.571 3.004 ( -0.232 2.847 -0.636) 2.926 3.095 ( 4.306 2.521 2.060) 5.398 3.183 ( 3.536 -0.195 -2.502) 4.336 3.271 ( 3.101 -9.042 -5.722) 11.141 3.548 ( -1.329 -5.242 -1.879) 5.725 3.660 ( -1.968 6.431 3.966) 7.808 3.756 ( 1.719 6.859 11.952) 13.887 3.967 ( -2.135 0.848 -3.665) 4.326 4.105 ( -1.237 -0.616 -0.381) 1.433 4.468 ( -2.791 0.899 0.410) 2.961 4.548 ( -4.074 0.885 -1.393) 4.396 5.057 ( 0.574 -0.963 3.634) 3.803 5.298 ( -2.885 -0.388 -0.641) 2.981 5.609 ( 2.487 -1.998 -0.187) 3.195 5.622 ( 2.697 -1.537 0.389) 3.128 5.744 ( -0.217 -0.550 -0.194) 0.623 5.774 ( -0.832 -0.070 -0.137) 0.846 6.021 ( -6.040 -1.041 -0.034) 6.129 6.247 ( -1.361 -1.310 -0.749) 2.032 6.340 ( 4.998 3.196 1.138) 6.040 6.553 ( -3.054 1.527 -1.006) 3.559 6.808 ( 2.035 -1.349 -5.745) 6.242 7.015 ( 3.894 0.369 -2.544) 4.666 7.152 ( 0.502 -2.569 1.682) 3.111 7.238 ( 1.755 -2.104 0.670) 2.821 7.519 ( 0.746 -0.001 -2.318) 2.435 7.567 ( 1.541 0.880 0.458) 1.833 7.690 ( 0.768 2.647 2.453) 3.689 7.893 ( -2.164 1.344 -0.390) 2.577 8.087 ( 2.635 -0.190 -0.398) 2.672 8.240 ( -1.217 -0.948 0.353) 1.583 8.254 ( -0.826 1.794 -1.092) 2.257 8.551 ( -4.222 1.535 -0.366) 4.507 ======================= Grid point 14 (10/59) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( 3.875 -15.442 -12.428) 20.197 1.375 ( 6.484 -16.884 -12.378) 21.916 2.066 ( 1.886 -3.070 -6.830) 7.722 2.223 ( 1.704 -4.557 -7.744) 9.145 2.319 ( 0.127 0.454 4.392) 4.417 2.535 ( 3.235 1.176 0.832) 3.541 2.609 ( 0.069 1.750 -0.546) 1.835 2.687 ( -6.479 1.339 1.407) 6.764 2.820 ( -1.895 -3.946 -0.240) 4.384 2.992 ( 3.805 1.003 -0.051) 3.935 3.055 ( 1.746 -1.659 -2.137) 3.220 3.228 ( -0.611 2.969 6.588) 7.252 3.343 ( 3.319 3.724 6.182) 7.943 3.462 ( -1.434 -4.106 0.516) 4.380 3.794 ( -2.737 6.641 1.359) 7.310 3.921 ( -1.254 3.829 -4.290) 5.885 3.990 ( 0.973 3.141 5.503) 6.410 4.077 ( 0.419 -1.508 -1.493) 2.163 4.501 ( -3.525 2.474 0.228) 4.313 4.538 ( -3.597 0.307 -0.760) 3.690 5.104 ( 0.118 -1.628 5.713) 5.942 5.284 ( -2.773 0.080 -0.958) 2.935 5.563 ( 1.831 -2.457 -0.616) 3.125 5.605 ( 0.769 -1.766 -0.929) 2.138 5.734 ( 1.941 0.190 -0.244) 1.966 5.766 ( 1.518 -0.504 -0.442) 1.659 5.999 ( -5.122 -1.495 0.501) 5.359 6.229 ( 0.218 -0.350 0.351) 0.541 6.416 ( 0.889 3.671 1.546) 4.082 6.544 ( -2.199 0.004 -1.136) 2.475 6.706 ( 1.924 0.585 -6.636) 6.934 6.951 ( 3.850 -3.873 -1.809) 5.753 7.089 ( 2.904 -4.300 -2.939) 5.964 7.220 ( 0.810 -3.855 1.754) 4.312 7.495 ( 0.718 -0.448 -0.820) 1.178 7.558 ( 0.921 -1.227 -0.865) 1.762 7.767 ( -0.075 1.629 4.705) 4.980 7.956 ( -2.246 6.245 -0.683) 6.672 8.088 ( 2.823 1.893 -1.063) 3.561 8.209 ( -2.261 2.086 -3.080) 4.353 8.303 ( 0.971 2.539 0.995) 2.895 8.567 ( -5.437 0.939 -0.661) 5.557 ======================= Grid point 15 (11/59) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( 7.983 -17.235 -10.557) 21.731 0.922 ( 9.856 -19.093 -13.742) 25.505 1.513 ( 16.306 -31.300 -17.632) 39.452 2.259 ( -2.903 6.832 0.479) 7.439 2.397 ( -1.844 2.439 1.356) 3.344 2.532 ( 0.677 -1.275 -0.749) 1.626 2.592 ( 3.253 0.579 -1.250) 3.533 2.773 ( -6.807 2.561 3.673) 8.148 2.878 ( -3.961 3.209 2.903) 5.867 2.984 ( 2.142 -0.316 -1.533) 2.653 3.050 ( 3.200 -0.077 2.234) 3.904 3.305 ( 0.778 -1.010 3.493) 3.718 3.480 ( -1.458 2.986 5.701) 6.599 3.514 ( -1.647 4.189 6.269) 7.717 3.860 ( -1.063 3.633 -4.540) 5.911 3.890 ( -3.340 1.884 -4.144) 5.646 4.015 ( 3.396 -2.024 -2.632) 4.749 4.064 ( 0.973 -0.824 1.999) 2.371 4.523 ( -3.293 2.380 -1.084) 4.205 4.559 ( -3.369 1.677 0.887) 3.866 5.175 ( 0.317 -0.944 6.635) 6.709 5.275 ( -2.346 0.456 -0.658) 2.479 5.529 ( 1.101 -2.089 -0.279) 2.378 5.548 ( -0.430 -3.287 -0.267) 3.326 5.687 ( 2.631 -4.444 -0.855) 5.235 5.814 ( 2.933 5.622 0.830) 6.395 6.020 ( -3.233 -0.685 5.479) 6.399 6.239 ( 0.556 -0.200 1.042) 1.198 6.465 ( -4.211 2.412 -0.920) 4.939 6.551 ( 0.335 2.344 0.018) 2.368 6.647 ( 0.746 1.243 -3.515) 3.802 6.868 ( 2.348 -4.922 -1.186) 5.580 6.982 ( 6.706 -3.491 -2.836) 8.075 7.165 ( 2.247 -10.415 5.453) 11.969 7.477 ( 1.291 -1.049 -0.247) 1.681 7.529 ( -1.357 2.573 -4.344) 5.228 7.859 ( -0.437 2.018 3.741) 4.273 7.978 ( -2.246 2.921 -6.231) 7.239 8.120 ( 1.805 2.613 0.362) 3.196 8.224 ( -1.568 5.573 -2.738) 6.404 8.344 ( 1.891 3.800 -1.646) 4.552 8.546 ( -7.008 -1.529 -1.677) 7.366 ======================= Grid point 16 (12/59) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.456 ( 15.699 -15.699 0.000) 22.202 0.515 ( 17.853 -17.853 0.000) 25.248 0.891 ( 30.595 -30.595 0.000) 43.268 2.350 ( -4.358 4.358 -0.000) 6.163 2.438 ( -2.358 2.358 -0.000) 3.335 2.515 ( 0.634 -0.634 0.000) 0.896 2.574 ( 1.368 -1.368 0.000) 1.935 2.828 ( -0.896 0.896 -0.000) 1.267 2.922 ( -2.350 2.350 -0.000) 3.323 2.986 ( -0.324 0.324 -0.000) 0.459 3.053 ( 1.930 -1.930 0.000) 2.730 3.360 ( -3.298 3.298 -0.000) 4.664 3.577 ( -2.498 2.498 -0.000) 3.532 3.653 ( -4.467 4.467 -0.000) 6.317 3.763 ( 4.339 -4.339 0.000) 6.136 3.907 ( -3.074 3.074 -0.000) 4.348 3.952 ( 3.089 -3.089 0.000) 4.368 4.054 ( 1.425 -1.425 0.000) 2.015 4.552 ( -2.279 2.279 -0.000) 3.223 4.592 ( -2.154 2.154 -0.000) 3.047 5.239 ( -0.191 0.191 -0.000) 0.270 5.284 ( -1.620 1.620 -0.000) 2.292 5.477 ( 2.420 -2.420 0.000) 3.422 5.546 ( -0.648 0.648 -0.000) 0.917 5.628 ( 2.597 -2.597 0.000) 3.672 5.891 ( -2.603 2.603 -0.000) 3.682 6.124 ( -2.283 2.283 -0.000) 3.229 6.242 ( 0.793 -0.793 0.000) 1.122 6.487 ( -3.804 3.804 -0.000) 5.380 6.579 ( -0.680 0.680 -0.000) 0.961 6.638 ( -1.195 1.195 -0.000) 1.690 6.789 ( 2.623 -2.623 0.000) 3.710 6.921 ( 4.105 -4.105 0.000) 5.805 7.095 ( 8.125 -8.125 0.000) 11.490 7.459 ( 1.492 -1.492 0.000) 2.111 7.517 ( -3.827 3.827 -0.000) 5.413 7.895 ( 1.276 -1.276 0.000) 1.804 7.911 ( -0.942 0.942 -0.000) 1.332 8.146 ( -0.532 0.532 -0.000) 0.752 8.264 ( -2.133 2.133 -0.000) 3.016 8.360 ( -0.525 0.525 -0.000) 0.742 8.514 ( -1.584 1.584 -0.000) 2.240 ======================= Grid point 19 (13/59) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.550 ( 6.897 6.897 15.887) 18.642 1.617 ( 7.098 7.098 7.821) 12.726 2.139 ( -5.623 -5.623 -7.890) 11.203 2.159 ( -0.741 -0.741 -0.871) 1.363 2.427 ( 0.293 0.293 3.371) 3.396 2.474 ( -3.664 -3.664 -7.159) 8.837 2.562 ( -4.416 -4.416 -0.203) 6.248 2.726 ( -1.842 -1.842 0.583) 2.670 2.875 ( 6.408 6.408 4.727) 10.220 3.050 ( 2.617 2.617 -1.003) 3.834 3.080 ( 3.680 3.680 -1.419) 5.395 3.139 ( 4.397 4.397 -4.857) 7.890 3.264 ( 6.361 6.361 10.843) 14.089 3.459 ( 0.523 0.523 6.384) 6.427 3.696 ( -2.805 -2.805 -4.127) 5.724 3.918 ( -3.478 -3.478 -5.314) 7.241 3.933 ( -4.066 -4.066 -7.919) 9.786 4.116 ( -1.798 -1.798 3.179) 4.071 4.462 ( -2.286 -2.286 -1.141) 3.429 4.501 ( -2.300 -2.300 -1.008) 3.406 5.032 ( 1.015 1.015 1.659) 2.194 5.294 ( -2.344 -2.344 0.772) 3.403 5.638 ( 1.555 1.555 3.893) 4.472 5.672 ( 0.872 0.872 1.153) 1.688 5.760 ( -0.466 -0.466 0.080) 0.664 5.785 ( -2.574 -2.574 0.164) 3.644 5.950 ( -2.650 -2.650 1.986) 4.241 6.218 ( 0.110 0.110 0.671) 0.688 6.424 ( 1.298 1.298 -5.147) 5.465 6.457 ( 1.109 1.109 -0.227) 1.585 6.897 ( 0.029 0.029 1.347) 1.348 6.981 ( 2.889 2.889 0.439) 4.109 7.138 ( 1.820 1.820 3.898) 4.670 7.288 ( 1.493 1.493 3.270) 3.893 7.515 ( 2.520 2.520 0.536) 3.604 7.535 ( 2.379 2.379 -2.326) 4.090 7.638 ( 0.411 0.411 -4.218) 4.258 7.945 ( -3.258 -3.258 -2.444) 5.215 8.145 ( 0.399 0.399 1.681) 1.773 8.177 ( 0.504 0.504 0.319) 0.780 8.354 ( -3.822 -3.822 -4.349) 6.937 8.496 ( -2.626 -2.626 -0.875) 3.816 ======================= Grid point 20 (14/59) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( 3.550 -2.844 -3.112) 5.511 1.828 ( 4.847 2.182 7.853) 9.483 1.969 ( -2.015 -1.414 -3.094) 3.954 2.103 ( -0.845 -1.693 -2.315) 2.990 2.329 ( -3.028 -0.000 -4.174) 5.157 2.491 ( -4.804 -1.530 -0.829) 5.109 2.548 ( -0.927 0.885 7.107) 7.222 2.710 ( -1.760 -1.698 0.743) 2.556 2.969 ( 3.956 4.536 -2.122) 6.382 3.030 ( 7.342 0.187 -2.603) 7.792 3.116 ( 3.698 5.428 -1.993) 6.864 3.171 ( 3.501 5.891 -0.547) 6.875 3.485 ( 5.852 -4.939 0.073) 7.658 3.567 ( -1.287 2.132 4.272) 4.945 3.622 ( -1.375 -9.453 -2.888) 9.979 3.713 ( 1.252 1.743 7.718) 8.011 3.856 ( -8.851 3.271 -7.362) 11.968 4.121 ( -0.299 -2.194 1.762) 2.830 4.424 ( -3.009 -1.307 -0.215) 3.287 4.471 ( -4.639 -0.262 -0.863) 4.726 5.074 ( 0.913 0.171 2.857) 3.004 5.266 ( -3.216 -1.735 -0.495) 3.687 5.658 ( 1.435 -1.315 -0.323) 1.973 5.695 ( 0.333 -1.848 -0.505) 1.944 5.744 ( 0.650 0.117 2.231) 2.327 5.774 ( -0.526 -1.504 1.341) 2.082 5.954 ( -3.860 -0.632 1.484) 4.183 6.214 ( -4.188 -1.550 0.379) 4.482 6.386 ( 4.575 1.709 -2.139) 5.332 6.483 ( -1.240 2.439 -1.144) 2.965 6.865 ( 3.561 0.202 -5.422) 6.491 7.020 ( 2.862 4.649 -2.568) 6.033 7.209 ( 1.807 -2.257 4.556) 5.397 7.305 ( 0.373 -2.856 1.846) 3.421 7.530 ( 3.576 1.546 -3.101) 4.979 7.570 ( 1.776 2.458 0.385) 3.057 7.627 ( 0.572 5.573 -0.898) 5.673 7.875 ( -3.728 -3.519 -0.132) 5.128 8.147 ( 2.918 -1.780 -0.869) 3.527 8.199 ( -1.488 1.505 -1.428) 2.553 8.266 ( -0.496 -2.069 0.774) 2.264 8.461 ( -5.108 0.190 -1.353) 5.287 ======================= Grid point 22 (15/59) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( 5.579 -13.172 -8.388) 16.583 1.702 ( 7.098 -13.372 -8.277) 17.254 1.974 ( -3.048 5.722 -2.346) 6.895 2.213 ( 1.959 5.127 6.914) 8.828 2.353 ( -7.062 4.257 0.841) 8.289 2.458 ( -5.047 -1.826 0.063) 5.368 2.655 ( 2.682 -1.310 4.328) 5.257 2.701 ( 4.393 0.058 1.439) 4.623 2.912 ( 2.927 -6.258 -8.115) 10.657 3.025 ( 3.893 0.921 0.280) 4.011 3.112 ( -0.384 -3.492 -4.816) 5.961 3.209 ( 6.662 0.751 -0.679) 6.739 3.313 ( 1.710 3.959 0.591) 4.353 3.526 ( 0.137 -4.998 1.133) 5.126 3.676 ( -3.093 3.534 3.381) 5.787 3.797 ( -8.856 4.950 -6.344) 11.965 3.952 ( 2.852 5.124 8.264) 10.134 4.110 ( 0.684 -1.842 0.870) 2.149 4.420 ( -3.994 0.665 -0.192) 4.053 4.462 ( -5.544 0.306 -0.316) 5.562 5.116 ( 0.313 -0.293 3.178) 3.207 5.239 ( -3.391 -0.333 -0.906) 3.526 5.627 ( 0.877 -2.399 -0.953) 2.726 5.637 ( 0.045 -2.116 -1.202) 2.434 5.755 ( 1.457 -0.673 0.271) 1.628 5.805 ( 1.500 0.044 2.765) 3.146 5.958 ( -2.363 -1.924 1.769) 3.523 6.206 ( -3.830 -0.021 0.594) 3.876 6.393 ( 1.588 1.952 -1.534) 2.947 6.484 ( -2.674 1.870 -2.499) 4.110 6.776 ( 6.315 -0.877 -5.327) 8.308 7.040 ( 4.504 3.814 -3.135) 6.683 7.172 ( 1.280 -5.041 -0.500) 5.225 7.295 ( 1.680 -4.842 3.396) 6.148 7.497 ( 1.031 0.734 -2.471) 2.776 7.602 ( 2.742 0.236 0.400) 2.781 7.728 ( -0.133 5.202 1.792) 5.503 7.855 ( -4.010 0.338 1.742) 4.385 8.099 ( 2.548 2.143 -4.759) 5.808 8.166 ( -1.330 -0.961 -2.301) 2.826 8.300 ( 0.641 0.323 3.224) 3.303 8.461 ( -6.349 1.294 -0.855) 6.535 ======================= Grid point 23 (16/59) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 9.647 -15.366 -6.305) 19.208 1.342 ( 11.822 -17.283 -9.127) 22.842 2.026 ( -0.095 1.152 -2.603) 2.848 2.216 ( 9.975 -12.939 -3.070) 16.624 2.373 ( 0.273 -1.689 2.793) 3.275 2.512 ( -9.832 9.470 0.363) 13.655 2.586 ( 3.406 -4.070 -3.551) 6.386 2.671 ( 3.051 -1.888 0.437) 3.615 2.827 ( -1.210 0.419 3.486) 3.714 3.023 ( 1.942 -0.338 -1.433) 2.437 3.073 ( 0.053 0.248 1.936) 1.952 3.280 ( -1.004 4.961 0.469) 5.083 3.403 ( -1.808 4.651 1.489) 5.207 3.493 ( 1.959 -2.696 3.084) 4.541 3.760 ( -2.959 4.970 -0.549) 5.810 3.791 ( -6.181 3.918 -3.555) 8.136 4.073 ( 2.519 0.818 1.940) 3.283 4.098 ( 1.609 -1.381 1.194) 2.433 4.428 ( -4.485 2.086 -1.012) 5.049 4.476 ( -4.940 1.556 0.342) 5.191 5.160 ( -0.961 0.856 2.585) 2.888 5.232 ( -2.738 0.498 -0.484) 2.825 5.579 ( 1.321 -2.136 -0.659) 2.597 5.591 ( 0.285 -2.822 -0.715) 2.925 5.760 ( 3.090 1.270 -0.722) 3.418 5.814 ( 0.219 -2.365 0.944) 2.556 5.982 ( -0.873 -0.281 4.771) 4.859 6.225 ( -1.722 0.824 0.812) 2.074 6.383 ( -2.626 1.670 -3.118) 4.406 6.485 ( -2.810 3.322 -2.226) 4.887 6.704 ( 5.777 -1.899 -1.931) 6.380 7.010 ( 5.316 -5.818 -0.132) 7.882 7.123 ( 6.711 1.322 -1.474) 6.997 7.258 ( -2.150 -5.584 3.150) 6.762 7.488 ( -0.234 0.914 -0.816) 1.247 7.552 ( 3.154 -4.630 -2.635) 6.191 7.819 ( 0.065 3.301 2.738) 4.289 7.914 ( -3.004 2.472 0.338) 3.905 8.092 ( 0.719 6.135 -3.722) 7.212 8.130 ( -1.486 0.542 -1.840) 2.427 8.342 ( 1.263 0.858 1.319) 2.018 8.457 ( -6.676 -0.213 -0.917) 6.742 ======================= Grid point 24 (17/59) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( 14.515 -14.515 0.000) 20.527 1.013 ( 16.940 -16.940 0.000) 23.957 1.719 ( 26.421 -26.421 0.000) 37.365 2.195 ( -5.715 5.715 -0.000) 8.082 2.388 ( -0.687 0.687 -0.000) 0.971 2.537 ( 0.989 -0.989 0.000) 1.399 2.636 ( 2.915 -2.915 0.000) 4.122 2.673 ( -9.864 9.864 -0.000) 13.950 2.859 ( -0.805 0.805 -0.000) 1.139 3.009 ( 1.204 -1.204 0.000) 1.703 3.093 ( 0.418 -0.418 0.000) 0.591 3.325 ( -1.241 1.241 -0.000) 1.756 3.484 ( -3.879 3.879 -0.000) 5.485 3.527 ( -2.431 2.431 -0.000) 3.438 3.798 ( -2.491 2.491 -0.000) 3.522 3.814 ( -2.980 2.980 -0.000) 4.214 4.050 ( 3.327 -3.327 0.000) 4.705 4.097 ( 1.407 -1.407 0.000) 1.990 4.463 ( -3.695 3.695 -0.000) 5.226 4.513 ( -3.228 3.228 -0.000) 4.565 5.206 ( -1.920 1.920 -0.000) 2.716 5.240 ( -1.458 1.458 -0.000) 2.062 5.541 ( 1.945 -1.945 0.000) 2.751 5.556 ( 1.411 -1.411 0.000) 1.995 5.729 ( 3.927 -3.927 0.000) 5.554 5.821 ( -1.909 1.909 -0.000) 2.700 6.052 ( -2.186 2.186 -0.000) 3.091 6.243 ( -0.728 0.728 -0.000) 1.030 6.383 ( -3.041 3.041 -0.000) 4.301 6.517 ( -3.264 3.264 -0.000) 4.616 6.660 ( 2.625 -2.625 0.000) 3.712 6.916 ( 5.665 -5.665 0.000) 8.012 7.081 ( 6.902 -6.902 0.000) 9.760 7.272 ( 0.286 -0.286 0.000) 0.404 7.443 ( 2.332 -2.332 0.000) 3.297 7.490 ( 0.278 -0.278 0.000) 0.393 7.879 ( -1.177 1.177 -0.000) 1.665 7.915 ( -0.138 0.138 -0.000) 0.195 8.127 ( -0.799 0.799 -0.000) 1.130 8.159 ( -4.824 4.824 -0.000) 6.822 8.359 ( 0.267 -0.267 0.000) 0.378 8.453 ( -2.497 2.497 -0.000) 3.532 ======================= Grid point 30 (18/59) ======================= q-point: ( 0.38 -0.62 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.689 ( -0.525 -0.525 -4.380) 4.443 1.752 ( -3.306 -3.306 -6.380) 7.909 2.047 ( -0.545 -0.545 -3.614) 3.696 2.096 ( 0.629 0.629 1.123) 1.433 2.222 ( 1.398 1.398 3.430) 3.960 2.454 ( -3.425 -3.425 2.748) 5.569 2.681 ( 1.636 1.636 8.173) 8.494 2.719 ( -0.442 -0.442 2.930) 2.997 2.957 ( 3.343 3.343 -5.491) 7.246 3.058 ( 1.316 1.316 -4.478) 4.849 3.148 ( 5.490 5.490 -0.961) 7.824 3.235 ( 4.368 4.368 -0.296) 6.184 3.472 ( -4.052 -4.052 -9.996) 11.522 3.532 ( -1.916 -1.916 -7.836) 8.291 3.588 ( -2.453 -2.453 2.515) 4.285 3.631 ( -2.267 -2.267 4.613) 5.617 3.936 ( 4.296 4.296 9.201) 11.026 4.133 ( -0.828 -0.828 0.838) 1.440 4.385 ( -2.280 -2.280 0.271) 3.236 4.410 ( -2.712 -2.712 -0.180) 3.839 5.124 ( 0.580 0.580 2.393) 2.530 5.212 ( -2.298 -2.298 -1.031) 3.409 5.646 ( -0.867 -0.867 -0.508) 1.328 5.656 ( -1.520 -1.520 -2.009) 2.943 5.792 ( -0.465 -0.465 0.887) 1.105 5.792 ( 0.009 0.009 1.987) 1.987 5.977 ( 0.958 0.958 4.142) 4.358 6.159 ( -3.448 -3.448 0.882) 4.955 6.397 ( 1.246 1.246 -2.450) 3.018 6.445 ( -0.193 -0.193 -3.135) 3.147 6.854 ( 5.290 5.290 -4.594) 8.779 7.003 ( 2.570 2.570 -4.506) 5.789 7.284 ( -1.172 -1.172 3.064) 3.484 7.297 ( -2.374 -2.374 0.590) 3.408 7.571 ( 3.494 3.494 -2.000) 5.331 7.587 ( 2.606 2.606 -1.410) 3.946 7.641 ( 2.155 2.155 2.912) 4.215 7.833 ( -4.281 -4.281 2.314) 6.481 8.105 ( 1.391 1.391 -6.238) 6.541 8.174 ( -0.978 -0.978 -1.614) 2.126 8.306 ( 0.087 0.087 3.423) 3.425 8.390 ( -2.108 -2.108 -0.451) 3.015 ======================= Grid point 32 (19/59) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.494 ( 9.229 -12.330 -3.885) 15.884 1.688 ( 2.749 -5.661 -4.464) 7.716 1.893 ( 0.331 -1.011 -3.193) 3.366 2.178 ( -13.288 11.199 -1.970) 17.489 2.371 ( 4.355 1.559 6.478) 7.960 2.453 ( -1.435 -3.084 3.226) 4.688 2.750 ( 3.955 -1.564 2.493) 4.930 2.801 ( 0.929 0.943 4.804) 4.983 2.871 ( 7.798 -7.149 -6.789) 12.570 3.015 ( -4.105 1.528 -3.020) 5.320 3.112 ( 8.305 -5.963 -1.479) 10.331 3.250 ( 2.742 -1.987 -2.517) 4.219 3.305 ( -0.745 6.338 -1.935) 6.669 3.505 ( -12.008 7.183 -4.610) 14.733 3.610 ( 1.545 -1.881 2.210) 3.287 3.696 ( -2.945 2.245 3.154) 4.864 4.080 ( 2.698 2.682 3.713) 5.316 4.127 ( 0.087 -0.814 0.445) 0.932 4.364 ( -2.634 -0.915 -0.195) 2.795 4.390 ( -4.166 0.325 0.015) 4.179 5.150 ( 0.271 -0.336 1.062) 1.147 5.187 ( -2.358 0.363 -0.419) 2.423 5.616 ( 0.359 -1.489 -0.578) 1.637 5.627 ( -0.294 -1.390 -0.184) 1.433 5.779 ( 1.352 -0.390 -0.118) 1.412 5.812 ( -2.313 0.048 0.183) 2.320 6.040 ( 4.482 -2.316 4.836) 6.989 6.167 ( -3.906 1.352 1.978) 4.582 6.354 ( 0.272 -0.060 -3.960) 3.970 6.402 ( -2.901 1.760 -3.475) 4.856 6.842 ( 8.533 -2.173 -1.629) 8.955 7.021 ( -1.763 8.181 -2.421) 8.712 7.204 ( 3.900 -7.226 -0.053) 8.212 7.328 ( -3.534 -0.746 1.568) 3.938 7.508 ( 5.985 -3.535 -1.667) 7.148 7.644 ( 1.449 2.040 -0.732) 2.607 7.752 ( -0.325 4.781 3.711) 6.061 7.827 ( -4.789 -1.033 2.913) 5.700 8.051 ( 2.215 1.767 -4.654) 5.448 8.113 ( -2.175 -0.511 -3.545) 4.190 8.347 ( 0.577 0.226 1.848) 1.949 8.382 ( -3.283 0.040 0.258) 3.293 ======================= Grid point 33 (20/59) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( 12.809 -12.809 0.000) 18.114 1.472 ( 14.714 -14.714 0.000) 20.809 1.946 ( -6.983 6.983 -0.000) 9.876 2.342 ( -12.741 12.741 -0.000) 18.019 2.403 ( 11.836 -11.836 0.000) 16.739 2.406 ( 1.765 -1.765 0.000) 2.496 2.614 ( 8.218 -8.218 0.000) 11.622 2.741 ( 4.747 -4.747 0.000) 6.713 2.852 ( 0.093 -0.093 0.000) 0.132 3.016 ( -1.601 1.601 -0.000) 2.264 3.083 ( -0.081 0.081 -0.000) 0.115 3.242 ( -2.326 2.326 -0.000) 3.290 3.367 ( -4.141 4.141 -0.000) 5.857 3.554 ( 1.279 -1.279 0.000) 1.809 3.631 ( -7.434 7.434 -0.000) 10.513 3.749 ( -1.863 1.863 -0.000) 2.634 4.116 ( 1.227 -1.227 0.000) 1.735 4.124 ( 0.406 -0.406 0.000) 0.574 4.369 ( -2.314 2.314 -0.000) 3.272 4.417 ( -3.234 3.234 -0.000) 4.574 5.161 ( -0.869 0.869 -0.000) 1.229 5.198 ( -1.459 1.459 -0.000) 2.064 5.590 ( 1.522 -1.522 0.000) 2.153 5.603 ( 1.475 -1.475 0.000) 2.086 5.788 ( -0.473 0.473 -0.000) 0.668 5.802 ( 0.507 -0.507 0.000) 0.718 6.046 ( 2.334 -2.334 0.000) 3.301 6.208 ( -1.653 1.653 -0.000) 2.338 6.323 ( -1.040 1.040 -0.000) 1.470 6.415 ( -3.651 3.651 -0.000) 5.163 6.772 ( 5.079 -5.079 0.000) 7.183 7.082 ( 3.867 -3.867 0.000) 5.469 7.150 ( -4.013 4.013 -0.000) 5.675 7.285 ( 5.820 -5.820 0.000) 8.231 7.472 ( -0.371 0.371 -0.000) 0.525 7.604 ( 5.366 -5.366 0.000) 7.588 7.847 ( -1.115 1.115 -0.000) 1.577 7.861 ( -4.000 4.000 -0.000) 5.657 8.041 ( -2.212 2.212 -0.000) 3.128 8.096 ( -1.592 1.592 -0.000) 2.251 8.365 ( 0.062 -0.062 0.000) 0.087 8.388 ( -1.674 1.674 -0.000) 2.367 ======================= Grid point 41 (21/59) ======================= q-point: (-0.50 0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.604 ( 8.768 -8.768 0.000) 12.400 1.604 ( -8.768 8.768 -0.000) 12.400 1.969 ( 12.251 -12.251 0.000) 17.325 1.969 ( -12.251 12.251 -0.000) 17.325 2.464 ( 1.618 -1.618 0.000) 2.288 2.464 ( -1.618 1.618 -0.000) 2.288 2.832 ( 2.927 -2.927 0.000) 4.139 2.832 ( -2.927 2.927 -0.000) 4.139 2.914 ( 4.384 -4.384 0.000) 6.200 2.914 ( -4.384 4.384 -0.000) 6.200 3.255 ( 6.176 -6.176 0.000) 8.734 3.255 ( -6.176 6.176 -0.000) 8.734 3.266 ( 4.183 -4.183 0.000) 5.915 3.266 ( -4.183 4.183 -0.000) 5.915 3.679 ( 3.279 -3.279 0.000) 4.637 3.679 ( -3.279 3.279 -0.000) 4.637 4.128 ( 0.051 -0.051 0.000) 0.072 4.128 ( -0.051 0.051 -0.000) 0.072 4.351 ( 1.044 -1.044 0.000) 1.476 4.351 ( -1.044 1.044 -0.000) 1.476 5.162 ( 0.863 -0.863 0.000) 1.220 5.162 ( -0.863 0.863 -0.000) 1.220 5.621 ( 0.376 -0.376 0.000) 0.532 5.621 ( -0.376 0.376 -0.000) 0.532 5.789 ( 0.547 -0.547 0.000) 0.774 5.789 ( -0.547 0.547 -0.000) 0.774 6.142 ( 3.217 -3.217 0.000) 4.549 6.142 ( -3.217 3.217 -0.000) 4.549 6.331 ( 1.752 -1.752 0.000) 2.478 6.331 ( -1.752 1.752 -0.000) 2.478 6.941 ( 6.541 -6.541 0.000) 9.250 6.941 ( -6.541 6.541 -0.000) 9.250 7.269 ( 4.951 -4.951 0.000) 7.001 7.269 ( -4.951 4.951 -0.000) 7.001 7.595 ( 6.250 -6.250 0.000) 8.839 7.595 ( -6.250 6.250 -0.000) 8.839 7.808 ( 1.451 -1.451 0.000) 2.051 7.808 ( -1.451 1.451 -0.000) 2.051 8.041 ( 1.651 -1.651 0.000) 2.335 8.041 ( -1.651 1.651 -0.000) 2.335 8.365 ( 0.136 -0.136 0.000) 0.192 8.365 ( -0.136 0.136 -0.000) 0.192 ======================= Grid point 82 (22/59) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 10.770 10.770 13.518) 20.365 1.296 ( 13.156 13.156 13.693) 23.100 2.022 ( 12.390 12.390 14.719) 22.883 2.229 ( -2.196 -2.196 4.796) 5.714 2.331 ( -2.360 -2.360 -4.472) 5.580 2.577 ( 3.373 3.373 2.120) 5.220 2.615 ( -7.198 -7.198 -2.797) 10.557 2.646 ( 1.968 1.968 2.191) 3.541 2.778 ( -1.626 -1.626 -4.818) 5.339 3.033 ( 0.948 0.948 1.872) 2.303 3.035 ( 0.899 0.899 -2.348) 2.670 3.283 ( 2.542 2.542 -3.518) 5.030 3.367 ( -0.093 -0.093 -6.671) 6.672 3.420 ( -0.600 -0.600 -3.873) 3.965 3.823 ( -5.122 -5.122 -1.790) 7.461 3.943 ( -3.642 -3.642 7.315) 8.947 4.038 ( 0.697 0.697 -3.583) 3.717 4.062 ( 0.324 0.324 -0.656) 0.800 4.490 ( -3.541 -3.541 1.486) 5.223 4.498 ( -2.922 -2.922 -1.069) 4.269 5.095 ( 1.610 1.610 -5.624) 6.067 5.259 ( -1.762 -1.762 1.248) 2.787 5.559 ( 1.982 1.982 1.166) 3.036 5.593 ( 1.451 1.451 3.200) 3.801 5.751 ( 3.194 3.194 0.697) 4.571 5.809 ( -2.120 -2.120 -0.936) 3.141 5.921 ( -1.302 -1.302 -1.917) 2.658 6.226 ( -0.443 -0.443 -0.868) 1.070 6.443 ( -1.624 -1.624 1.360) 2.669 6.533 ( -1.128 -1.128 -1.461) 2.163 6.732 ( 1.307 1.307 6.096) 6.370 6.942 ( 4.624 4.624 1.623) 6.738 7.094 ( 5.300 5.300 0.870) 7.546 7.187 ( 3.039 3.039 1.711) 4.626 7.497 ( 0.989 0.989 0.448) 1.469 7.556 ( 0.355 0.355 1.109) 1.217 7.781 ( -0.893 -0.893 -5.301) 5.450 7.980 ( -3.708 -3.708 0.960) 5.331 8.130 ( 0.151 0.151 -0.059) 0.222 8.207 ( -1.962 -1.962 -0.359) 2.797 8.382 ( -3.856 -3.856 2.037) 5.821 8.484 ( -2.942 -2.942 1.437) 4.402 ======================= Grid point 83 (23/59) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( 6.590 10.569 13.504) 18.371 1.641 ( 8.522 11.453 8.061) 16.394 2.099 ( -1.548 -6.015 1.923) 6.501 2.184 ( -1.925 -4.752 -7.900) 9.418 2.358 ( -2.019 1.082 4.298) 4.871 2.493 ( -5.408 -4.152 -2.816) 7.377 2.572 ( -1.807 -0.209 -4.312) 4.680 2.693 ( 0.168 -1.618 -0.923) 1.870 2.913 ( 9.064 10.893 8.918) 16.743 3.049 ( 2.808 0.408 3.063) 4.175 3.100 ( 0.648 6.196 4.596) 7.742 3.224 ( 7.594 -1.147 -2.054) 7.950 3.307 ( 2.646 0.543 -4.815) 5.521 3.433 ( -2.610 4.797 1.453) 5.651 3.700 ( -4.409 -5.447 -3.835) 7.989 3.907 ( 3.207 -7.580 -7.623) 11.218 3.983 ( -2.496 -4.252 4.938) 6.978 4.045 ( -4.277 1.893 -2.875) 5.490 4.440 ( -3.370 -2.498 -0.749) 4.261 4.479 ( -5.872 -0.874 0.646) 5.971 5.061 ( 1.993 1.405 -2.461) 3.465 5.256 ( -2.948 -1.012 0.957) 3.260 5.615 ( 2.373 2.002 2.253) 3.837 5.652 ( 1.352 0.357 2.783) 3.114 5.750 ( 0.922 -1.609 -1.478) 2.371 5.776 ( 0.265 -0.085 -1.131) 1.165 5.922 ( -4.294 1.291 0.487) 4.510 6.206 ( -3.108 -0.965 -0.234) 3.263 6.434 ( 2.572 -1.835 0.180) 3.165 6.506 ( -2.472 0.843 -1.110) 2.838 6.845 ( 4.054 1.331 6.228) 7.550 7.034 ( 4.488 5.508 0.937) 7.166 7.156 ( 4.022 2.297 -0.529) 4.662 7.241 ( -0.129 -0.623 2.559) 2.637 7.525 ( 1.225 1.060 1.695) 2.345 7.584 ( 2.147 2.165 -0.130) 3.052 7.702 ( 0.050 0.095 -4.067) 4.068 7.911 ( -3.867 -5.418 -0.763) 6.700 8.132 ( 2.308 -0.180 0.274) 2.331 8.193 ( -1.516 0.968 0.074) 1.800 8.310 ( -0.122 -5.522 -0.562) 5.552 8.480 ( -6.700 -0.572 0.149) 6.726 ======================= Grid point 84 (24/59) ======================= q-point: ( 0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.741 ( 4.404 -0.000 -0.000) 4.404 1.744 ( 6.139 0.000 0.000) 6.139 2.013 ( -0.117 -0.000 -0.000) 0.117 2.086 ( -0.544 0.000 -0.000) 0.544 2.400 ( -1.649 -0.000 -0.000) 1.649 2.423 ( -6.116 -0.000 0.000) 6.116 2.528 ( -4.770 -0.000 -0.000) 4.770 2.679 ( -3.086 -0.000 -0.000) 3.086 3.039 ( 7.565 -0.000 -0.000) 7.565 3.040 ( 6.101 0.000 0.000) 6.101 3.177 ( 6.790 -0.000 0.000) 6.790 3.234 ( 2.581 -0.000 -0.000) 2.581 3.410 ( 2.283 0.000 0.000) 2.283 3.554 ( -4.371 -0.000 -0.000) 4.371 3.575 ( 0.760 0.000 0.000) 0.760 3.678 ( 3.938 -0.000 -0.000) 3.938 3.990 ( -1.351 -0.000 -0.000) 1.351 4.037 ( -6.363 -0.000 -0.000) 6.363 4.415 ( -3.776 -0.000 -0.000) 3.776 4.478 ( -6.556 -0.000 -0.000) 6.556 5.055 ( 2.449 -0.000 -0.000) 2.449 5.256 ( -3.539 -0.000 -0.000) 3.539 5.654 ( 2.830 0.000 -0.000) 2.830 5.675 ( 3.890 -0.000 -0.000) 3.890 5.733 ( -0.954 -0.000 -0.000) 0.954 5.750 ( -1.536 0.000 -0.000) 1.536 5.940 ( -4.326 -0.000 -0.000) 4.326 6.197 ( -5.368 -0.000 -0.000) 5.368 6.416 ( 4.709 -0.000 -0.000) 4.709 6.509 ( -3.038 -0.000 -0.000) 3.038 6.908 ( 5.542 -0.000 -0.000) 5.542 7.101 ( 5.047 -0.000 -0.000) 5.047 7.147 ( 1.538 -0.000 -0.000) 1.538 7.251 ( 0.041 -0.000 -0.000) 0.041 7.567 ( 2.001 -0.000 0.000) 2.001 7.580 ( 1.934 -0.000 -0.000) 1.934 7.685 ( 0.855 -0.000 -0.000) 0.855 7.851 ( -4.252 -0.000 -0.000) 4.252 8.132 ( 3.316 -0.000 -0.000) 3.316 8.223 ( -0.059 0.000 -0.000) 0.059 8.244 ( -1.742 -0.000 -0.000) 1.742 8.473 ( -6.680 -0.000 -0.000) 6.680 ======================= Grid point 89 (25/59) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( 22.102 -0.000 0.000) 22.102 0.721 ( 24.603 -0.000 0.000) 24.603 1.241 ( 40.951 -0.000 0.000) 40.951 2.290 ( -7.564 0.000 -0.000) 7.564 2.426 ( -3.442 0.000 -0.000) 3.442 2.513 ( 1.984 -0.000 0.000) 1.984 2.555 ( -0.814 0.000 -0.000) 0.814 2.876 ( 1.828 -0.000 0.000) 1.828 2.919 ( -1.047 0.000 -0.000) 1.047 2.959 ( -2.562 0.000 -0.000) 2.562 3.026 ( -3.419 0.000 -0.000) 3.419 3.331 ( 0.611 -0.000 0.000) 0.611 3.534 ( -5.091 0.000 -0.000) 5.091 3.594 ( -9.141 0.000 -0.000) 9.141 3.819 ( 2.314 -0.000 0.000) 2.314 3.889 ( -2.020 0.000 -0.000) 2.020 3.950 ( 3.061 -0.000 0.000) 3.061 4.069 ( 1.366 -0.000 0.000) 1.366 4.540 ( -2.078 0.000 -0.000) 2.078 4.597 ( -1.786 0.000 -0.000) 1.786 5.227 ( -0.591 0.000 -0.000) 0.591 5.289 ( -0.114 0.000 -0.000) 0.114 5.520 ( 3.517 -0.000 0.000) 3.517 5.572 ( 1.540 -0.000 0.000) 1.540 5.695 ( 5.961 -0.000 0.000) 5.961 5.767 ( -7.203 0.000 -0.000) 7.203 6.098 ( -3.829 0.000 -0.000) 3.829 6.243 ( 0.314 -0.000 0.000) 0.314 6.516 ( -1.630 0.000 -0.000) 1.630 6.546 ( -3.446 0.000 -0.000) 3.446 6.613 ( -2.879 0.000 -0.000) 2.879 6.849 ( 3.053 -0.000 0.000) 3.053 6.874 ( 6.932 -0.000 0.000) 6.932 7.243 ( 13.440 -0.000 0.000) 13.440 7.437 ( -2.963 0.000 -0.000) 2.963 7.491 ( -1.681 0.000 -0.000) 1.681 7.892 ( -2.317 0.000 -0.000) 2.317 7.899 ( 0.138 -0.000 0.000) 0.138 8.108 ( -3.056 0.000 -0.000) 3.056 8.203 ( -5.680 0.000 -0.000) 5.680 8.327 ( 0.233 -0.000 0.000) 0.233 8.591 ( 1.020 -0.000 0.000) 1.020 ======================= Grid point 92 (26/59) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( 6.186 6.186 12.073) 14.909 1.797 ( 4.803 4.803 -0.792) 6.838 2.031 ( -1.222 -1.222 -8.444) 8.619 2.105 ( -1.694 -1.694 1.323) 2.736 2.359 ( -4.269 -4.269 -5.059) 7.877 2.373 ( -5.331 -5.331 5.048) 9.072 2.502 ( 1.457 1.457 -1.837) 2.761 2.649 ( -3.102 -3.102 0.780) 4.456 3.074 ( 6.013 6.013 -0.861) 8.547 3.149 ( 3.679 3.679 1.620) 5.449 3.204 ( 5.099 5.099 -2.071) 7.503 3.244 ( 2.935 2.935 -3.943) 5.725 3.441 ( -1.857 -1.857 4.511) 5.220 3.446 ( 3.675 3.675 12.914) 13.921 3.606 ( -0.661 -0.661 -0.333) 0.992 3.836 ( -2.394 -2.394 -10.788) 11.306 3.860 ( -0.674 -0.674 -7.800) 7.858 4.023 ( -4.783 -4.783 6.672) 9.501 4.388 ( -2.528 -2.528 -0.537) 3.615 4.414 ( -3.258 -3.258 0.213) 4.612 5.078 ( 2.165 2.165 0.104) 3.064 5.225 ( -2.536 -2.536 0.242) 3.594 5.688 ( 1.562 1.562 3.184) 3.875 5.689 ( 0.521 0.521 -0.915) 1.175 5.733 ( -1.060 -1.060 1.544) 2.152 5.744 ( -0.870 -0.870 -2.502) 2.788 5.909 ( 0.681 0.681 1.110) 1.470 6.144 ( -4.561 -4.561 -0.089) 6.451 6.460 ( 0.774 0.774 -2.112) 2.379 6.475 ( 0.178 0.178 0.905) 0.939 6.970 ( 4.692 4.692 1.018) 6.713 7.093 ( 4.199 4.199 -1.564) 6.141 7.193 ( 1.678 1.678 0.136) 2.377 7.256 ( -3.110 -3.110 2.683) 5.152 7.577 ( 2.227 2.227 1.841) 3.648 7.617 ( 2.569 2.569 -0.576) 3.679 7.657 ( 0.734 0.734 -2.559) 2.762 7.828 ( -4.979 -4.979 -1.287) 7.158 8.167 ( 1.088 1.088 0.821) 1.745 8.199 ( 1.154 1.154 1.154) 1.999 8.268 ( -1.849 -1.849 -2.521) 3.633 8.402 ( -3.872 -3.872 -0.010) 5.476 ======================= Grid point 93 (27/59) ======================= q-point: (-0.62 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.695 ( 6.789 -7.959 -9.190) 13.925 1.841 ( -0.096 -1.117 -3.096) 3.293 2.026 ( 4.195 0.492 -2.933) 5.142 2.120 ( 0.726 3.871 6.317) 7.445 2.278 ( -5.148 3.332 -2.440) 6.600 2.359 ( -7.840 -1.929 1.434) 8.200 2.578 ( 1.848 0.607 7.103) 7.365 2.654 ( -3.068 -0.504 3.861) 4.958 3.086 ( 3.922 2.142 -5.170) 6.834 3.121 ( 4.974 -1.374 -3.985) 6.520 3.233 ( 6.674 0.948 -3.268) 7.492 3.305 ( 3.982 5.478 1.407) 6.917 3.385 ( 3.099 -12.704 -4.093) 13.702 3.474 ( -4.029 -6.322 1.626) 7.671 3.593 ( 0.031 0.931 -0.080) 0.934 3.774 ( -7.568 9.311 -7.171) 13.978 3.891 ( 4.284 6.529 7.038) 10.513 4.044 ( -3.831 -4.698 5.870) 8.438 4.368 ( -2.671 0.524 0.087) 2.723 4.390 ( -4.570 -0.331 -0.182) 4.585 5.107 ( 2.855 0.003 1.286) 3.131 5.201 ( -3.481 -0.203 -0.374) 3.507 5.657 ( 0.634 -0.422 -2.326) 2.448 5.672 ( -0.219 -1.306 -3.163) 3.429 5.749 ( 0.671 -0.432 2.554) 2.676 5.773 ( -0.572 0.945 2.874) 3.079 5.934 ( 3.103 -1.433 1.587) 3.769 6.112 ( -6.971 0.360 1.128) 7.071 6.445 ( 1.465 0.887 -1.873) 2.538 6.477 ( -1.362 0.169 -0.825) 1.601 6.962 ( 8.002 -1.196 -5.282) 9.662 7.125 ( -0.313 5.749 -3.852) 6.927 7.189 ( 2.582 -4.855 1.618) 5.732 7.258 ( -1.160 -1.706 2.818) 3.492 7.578 ( 4.240 -2.579 -2.643) 5.622 7.631 ( 2.980 1.445 1.233) 3.534 7.696 ( -1.336 2.796 1.118) 3.295 7.770 ( -6.226 0.693 -0.279) 6.271 8.171 ( 2.013 -0.723 -0.605) 2.223 8.191 ( -0.262 -0.558 -3.113) 3.173 8.268 ( 1.402 1.904 2.765) 3.638 8.375 ( -6.269 -0.082 0.043) 6.269 ======================= Grid point 94 (28/59) ======================= q-point: (-0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( 10.601 -10.601 -9.196) 17.587 1.653 ( 10.992 -10.992 -9.371) 18.151 2.002 ( -5.566 5.566 -3.701) 8.698 2.279 ( -2.504 2.504 7.043) 7.883 2.329 ( 1.934 -1.934 2.293) 3.569 2.385 ( -7.275 7.275 -1.398) 10.383 2.664 ( 1.751 -1.751 5.663) 6.181 2.739 ( -1.230 1.230 5.705) 5.965 2.886 ( 13.210 -13.210 -15.760) 24.442 3.061 ( 2.726 -2.726 -0.161) 3.859 3.064 ( 0.497 -0.497 -2.797) 2.884 3.295 ( -0.775 0.775 -2.209) 2.466 3.366 ( -0.369 0.369 1.287) 1.389 3.457 ( 2.794 -2.794 5.311) 6.620 3.685 ( -4.138 4.138 3.672) 6.909 3.774 ( -8.388 8.388 -8.534) 14.614 4.058 ( 0.549 -0.549 4.832) 4.894 4.065 ( -0.006 0.006 4.215) 4.215 4.390 ( -2.944 2.944 -1.208) 4.335 4.410 ( -2.986 2.986 0.657) 4.274 5.122 ( 0.848 -0.848 2.351) 2.639 5.209 ( -1.834 1.834 -0.655) 2.675 5.614 ( 1.498 -1.498 -1.264) 2.467 5.621 ( 0.674 -0.674 -2.368) 2.552 5.777 ( -0.229 0.229 1.284) 1.325 5.807 ( -0.073 0.073 0.585) 0.594 5.928 ( 2.907 -2.907 3.729) 5.550 6.169 ( -3.314 3.314 1.648) 4.969 6.414 ( -0.341 0.341 -3.303) 3.338 6.476 ( -2.278 2.278 -1.757) 3.670 6.834 ( 5.247 -5.247 -4.757) 8.815 7.098 ( 5.191 -5.191 -0.858) 7.391 7.165 ( -3.318 3.318 -2.286) 5.219 7.252 ( 4.498 -4.498 2.085) 6.694 7.511 ( 0.967 -0.967 -2.279) 2.657 7.621 ( 3.394 -3.394 -0.247) 4.806 7.754 ( -1.091 1.091 4.287) 4.557 7.841 ( -6.226 6.226 0.120) 8.806 8.143 ( 0.570 -0.570 -1.509) 1.711 8.147 ( -1.201 1.201 -3.850) 4.208 8.329 ( -0.628 0.628 2.036) 2.222 8.392 ( -3.132 3.132 -0.367) 4.445 ======================= Grid point 96 (29/59) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( 19.725 -5.697 0.000) 20.531 1.121 ( 22.004 -7.724 0.000) 23.320 1.861 ( 27.331 -11.169 0.000) 29.525 2.171 ( -3.702 2.064 -0.000) 4.238 2.390 ( 0.711 0.290 0.000) 0.768 2.530 ( -1.429 -1.551 0.000) 2.109 2.575 ( -0.242 -2.109 0.000) 2.122 2.741 ( -5.091 10.819 -0.000) 11.957 2.879 ( -0.309 2.560 -0.000) 2.579 2.969 ( -0.822 -3.669 0.000) 3.760 3.042 ( -2.735 -6.032 0.000) 6.623 3.342 ( -1.773 4.840 -0.000) 5.155 3.439 ( -6.478 0.914 -0.000) 6.542 3.478 ( -3.300 -2.611 -0.000) 4.208 3.790 ( -3.232 1.400 -0.000) 3.522 3.827 ( -2.301 3.346 -0.000) 4.060 4.042 ( 3.153 -2.385 0.000) 3.954 4.085 ( -0.315 -1.546 0.000) 1.578 4.480 ( -2.237 3.539 -0.000) 4.187 4.546 ( -1.005 3.844 -0.000) 3.973 5.203 ( -1.012 1.789 -0.000) 2.056 5.271 ( -0.083 2.682 -0.000) 2.683 5.564 ( 2.486 -0.601 0.000) 2.558 5.591 ( 3.336 1.002 0.000) 3.484 5.709 ( -0.351 -2.092 0.000) 2.121 5.813 ( 3.690 -1.911 0.000) 4.156 6.032 ( -3.596 0.713 -0.000) 3.666 6.243 ( -0.189 0.153 -0.000) 0.243 6.427 ( -2.061 6.275 -0.000) 6.605 6.493 ( -3.854 0.678 -0.000) 3.914 6.617 ( -0.253 -4.465 0.000) 4.472 6.936 ( 1.716 -6.076 0.000) 6.313 7.014 ( 6.605 -3.723 0.000) 7.582 7.350 ( -0.148 3.162 -0.000) 3.166 7.452 ( 7.700 -3.055 0.000) 8.284 7.494 ( 0.712 -0.447 0.000) 0.841 7.834 ( -4.286 0.691 -0.000) 4.341 7.912 ( -1.352 -2.824 0.000) 3.131 8.060 ( -6.191 -0.160 -0.000) 6.193 8.133 ( -1.456 1.250 -0.000) 1.919 8.339 ( 0.491 -0.614 0.000) 0.786 8.543 ( -0.494 5.734 -0.000) 5.755 ======================= Grid point 97 (30/59) ======================= q-point: (-0.12 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( 19.701 -0.000 8.192) 21.336 1.151 ( 21.158 -0.000 10.804) 23.757 1.855 ( 27.121 -0.000 11.024) 29.276 2.184 ( -4.515 0.000 -0.296) 4.525 2.373 ( -0.960 0.000 -2.715) 2.880 2.523 ( -3.441 0.000 0.438) 3.469 2.572 ( 3.013 -0.000 2.098) 3.672 2.820 ( -3.454 0.000 -4.810) 5.922 2.868 ( -1.512 0.000 -3.611) 3.915 2.944 ( -4.128 0.000 0.323) 4.140 2.989 ( 0.810 -0.000 3.592) 3.682 3.346 ( 2.119 -0.000 -5.639) 6.024 3.397 ( -9.156 0.000 -4.956) 10.411 3.469 ( -1.817 0.000 0.806) 1.988 3.807 ( -4.681 0.000 1.305) 4.859 3.881 ( -2.799 0.000 3.075) 4.158 4.033 ( 3.741 -0.000 1.331) 3.970 4.053 ( -1.207 0.000 -2.706) 2.963 4.519 ( -2.660 0.000 1.327) 2.973 4.568 ( -0.800 0.000 -0.901) 1.205 5.189 ( 0.411 -0.000 -4.324) 4.343 5.296 ( 0.146 -0.000 0.577) 0.595 5.552 ( 2.046 -0.000 -0.663) 2.151 5.604 ( 2.767 -0.000 -0.163) 2.771 5.710 ( -1.653 0.000 1.202) 2.044 5.754 ( 5.469 -0.000 -2.837) 6.162 6.040 ( -1.364 0.000 0.172) 1.374 6.234 ( -0.241 0.000 -0.987) 1.016 6.450 ( -3.988 0.000 -3.109) 5.057 6.533 ( -0.991 0.000 2.638) 2.819 6.608 ( -1.763 0.000 4.499) 4.832 6.893 ( 2.024 -0.000 1.504) 2.522 7.017 ( 7.381 -0.000 3.134) 8.019 7.278 ( 5.213 -0.000 -6.713) 8.500 7.478 ( 0.694 -0.000 1.090) 1.292 7.522 ( 1.420 -0.000 3.656) 3.922 7.829 ( -2.695 0.000 -3.286) 4.250 7.924 ( -6.219 0.000 5.564) 8.345 8.052 ( -2.790 0.000 -0.205) 2.798 8.170 ( -2.720 0.000 3.422) 4.371 8.322 ( 0.484 -0.000 -1.709) 1.777 8.596 ( -1.615 0.000 0.979) 1.888 ======================= Grid point 102 (31/59) ======================= q-point: ( 0.38 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.694 ( -0.305 -0.305 -6.026) 6.041 1.694 ( 0.305 0.305 -6.026) 6.041 2.061 ( -0.598 -0.598 -4.804) 4.878 2.061 ( 0.598 0.598 -4.804) 4.878 2.332 ( -4.698 -4.698 6.726) 9.454 2.332 ( 4.698 4.698 6.726) 9.454 2.705 ( -0.317 -0.317 6.782) 6.797 2.705 ( 0.317 0.317 6.782) 6.797 3.041 ( -2.114 -2.114 -6.374) 7.040 3.041 ( 2.114 2.114 -6.374) 7.040 3.296 ( -3.458 -3.458 -2.960) 5.716 3.296 ( 3.458 3.458 -2.960) 5.716 3.407 ( -2.278 -2.278 -5.295) 6.198 3.407 ( 2.278 2.278 -5.295) 6.198 3.600 ( -0.657 -0.657 2.177) 2.367 3.600 ( 0.657 0.657 2.177) 2.367 4.065 ( -3.957 -3.957 4.964) 7.481 4.065 ( 3.957 3.957 4.964) 7.481 4.352 ( -0.605 -0.605 -0.017) 0.856 4.352 ( 0.605 0.605 -0.017) 0.856 5.157 ( -1.514 -1.514 0.351) 2.169 5.157 ( 1.514 1.514 0.351) 2.169 5.633 ( -0.078 -0.078 -1.461) 1.465 5.633 ( 0.078 0.078 -1.461) 1.465 5.786 ( -0.057 -0.057 0.938) 0.941 5.786 ( 0.057 0.057 0.938) 0.941 6.050 ( -3.393 -3.393 3.624) 6.013 6.050 ( 3.393 3.393 3.624) 6.013 6.425 ( -0.884 -0.884 -3.447) 3.666 6.425 ( 0.884 0.884 -3.447) 3.666 7.001 ( -2.992 -2.992 -4.306) 6.038 7.001 ( 2.992 2.992 -4.306) 6.038 7.257 ( -0.028 -0.028 1.196) 1.196 7.257 ( 0.028 0.028 1.196) 1.196 7.629 ( -0.053 -0.053 -1.748) 1.750 7.629 ( 0.053 0.053 -1.748) 1.750 7.715 ( -3.530 -3.530 3.194) 5.927 7.715 ( 3.530 3.530 3.194) 5.927 8.145 ( -1.159 -1.159 -4.093) 4.409 8.145 ( 1.159 1.159 -4.093) 4.409 8.330 ( -1.674 -1.674 2.076) 3.149 8.330 ( 1.674 1.674 2.076) 3.149 ======================= Grid point 105 (32/59) ======================= q-point: (-0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( 16.154 -6.980 0.000) 17.597 1.537 ( 17.909 -9.173 0.000) 20.121 1.936 ( -6.013 5.366 -0.000) 8.059 2.324 ( -1.812 -2.404 0.000) 3.011 2.377 ( -6.751 7.554 -0.000) 10.132 2.473 ( 3.308 -0.464 0.000) 3.340 2.672 ( 13.153 -6.156 0.000) 14.523 2.690 ( 3.002 -6.305 0.000) 6.983 2.842 ( -2.142 0.697 -0.000) 2.253 3.010 ( 1.242 -2.882 0.000) 3.138 3.073 ( -2.410 -0.598 -0.000) 2.484 3.203 ( -4.333 0.019 -0.000) 4.333 3.313 ( -7.984 1.417 -0.000) 8.109 3.547 ( 2.377 -1.406 0.000) 2.762 3.672 ( -4.352 7.797 -0.000) 8.929 3.752 ( -1.109 2.574 -0.000) 2.803 4.072 ( -1.804 -2.689 0.000) 3.238 4.114 ( -0.006 -1.210 0.000) 1.210 4.410 ( 0.438 3.616 -0.000) 3.643 4.463 ( -0.574 5.567 -0.000) 5.596 5.170 ( 0.401 1.485 -0.000) 1.538 5.223 ( -0.302 3.238 -0.000) 3.253 5.608 ( 2.573 -0.133 0.000) 2.577 5.631 ( 2.836 0.485 0.000) 2.877 5.748 ( 0.925 -2.534 0.000) 2.698 5.852 ( 0.981 2.326 -0.000) 2.525 6.024 ( 0.929 -3.517 0.000) 3.638 6.226 ( -0.927 2.864 -0.000) 3.011 6.328 ( -1.558 1.644 -0.000) 2.265 6.421 ( -2.532 2.790 -0.000) 3.767 6.717 ( 1.671 -7.542 0.000) 7.725 6.983 ( -8.171 -4.090 -0.000) 9.137 7.155 ( 7.921 -2.599 0.000) 8.336 7.374 ( 6.250 -0.966 0.000) 6.325 7.453 ( -2.735 1.418 -0.000) 3.081 7.599 ( 1.473 -3.455 0.000) 3.756 7.770 ( -3.923 -1.272 -0.000) 4.124 7.924 ( -3.864 5.512 -0.000) 6.731 7.964 ( -0.248 -4.695 0.000) 4.702 8.117 ( 0.385 1.771 -0.000) 1.813 8.353 ( 0.401 -0.511 0.000) 0.650 8.444 ( -1.349 5.400 -0.000) 5.566 ======================= Grid point 106 (33/59) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( 17.994 -2.882 5.456) 19.023 1.485 ( 19.199 -5.330 7.415) 21.260 1.996 ( -4.124 1.927 0.848) 4.630 2.224 ( 0.524 -3.848 -1.231) 4.074 2.456 ( 3.733 0.933 -2.682) 4.691 2.489 ( 0.380 0.107 2.330) 2.364 2.598 ( 1.577 -1.172 -1.537) 2.494 2.690 ( 0.644 3.353 0.551) 3.458 2.862 ( 2.559 2.315 1.236) 3.665 2.958 ( -2.332 -5.704 0.280) 6.168 3.039 ( 1.368 -4.389 3.057) 5.521 3.215 ( -9.057 2.805 -2.954) 9.931 3.315 ( -7.520 -0.617 -1.800) 7.757 3.519 ( 4.910 -1.170 -0.281) 5.055 3.741 ( -2.389 1.992 -0.644) 3.177 3.826 ( -1.666 3.989 3.393) 5.496 4.019 ( -2.915 -0.626 -3.764) 4.801 4.090 ( 1.149 -1.670 -0.362) 2.059 4.462 ( -1.456 2.612 0.738) 3.081 4.530 ( -0.862 3.629 -0.283) 3.740 5.177 ( 0.368 1.795 -2.917) 3.445 5.274 ( 0.100 2.820 0.721) 2.912 5.604 ( 3.630 -1.085 0.076) 3.789 5.638 ( 2.833 0.504 -0.246) 2.888 5.724 ( 1.559 -1.333 1.104) 2.329 5.830 ( 2.104 -1.434 -4.590) 5.249 6.006 ( 0.113 2.080 1.489) 2.560 6.235 ( -0.123 -0.271 -0.692) 0.753 6.382 ( -3.722 1.734 -0.433) 4.129 6.471 ( -3.606 1.560 3.480) 5.248 6.645 ( 1.776 -3.869 3.229) 5.343 6.931 ( -2.979 -4.469 2.337) 5.857 7.137 ( 7.482 -1.130 1.096) 7.646 7.325 ( 3.141 -1.141 -3.589) 4.905 7.479 ( -1.109 0.549 0.134) 1.245 7.566 ( 1.028 -1.864 0.731) 2.250 7.754 ( -6.518 0.603 -1.378) 6.690 7.903 ( 1.491 -2.235 0.203) 2.694 8.003 ( -4.050 0.798 3.192) 5.218 8.151 ( 0.949 0.842 2.141) 2.489 8.333 ( 0.455 -0.303 -2.015) 2.088 8.526 ( -2.895 4.348 0.953) 5.310 ======================= Grid point 107 (34/59) ======================= q-point: (-0.12 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( 16.213 -0.000 9.566) 18.825 1.569 ( 15.972 -0.000 8.585) 18.133 2.020 ( -4.760 0.000 0.432) 4.780 2.195 ( -5.779 0.000 -1.070) 5.877 2.426 ( 3.970 -0.000 -1.665) 4.305 2.499 ( 6.438 -0.000 1.062) 6.525 2.564 ( -4.110 0.000 -0.767) 4.181 2.732 ( -1.941 0.000 -2.103) 2.861 2.895 ( -0.484 0.000 1.746) 1.812 2.962 ( 7.026 -0.000 6.953) 9.884 3.046 ( 0.879 -0.000 2.490) 2.641 3.193 ( -8.614 0.000 -4.037) 9.513 3.241 ( -1.092 0.000 -4.330) 4.465 3.525 ( 3.267 -0.000 1.916) 3.787 3.731 ( -3.938 0.000 -3.116) 5.021 3.874 ( -3.069 0.000 -3.511) 4.663 3.963 ( -0.831 0.000 -1.782) 1.966 4.083 ( -0.060 -0.000 1.897) 1.898 4.492 ( -2.261 0.000 0.294) 2.280 4.558 ( -0.985 0.000 0.793) 1.265 5.127 ( 1.036 -0.000 -5.434) 5.532 5.310 ( 0.379 -0.000 0.971) 1.042 5.590 ( 3.994 -0.000 -0.152) 3.997 5.623 ( 2.198 -0.000 -1.931) 2.926 5.735 ( 1.495 -0.000 1.006) 1.803 5.772 ( 1.147 -0.000 -0.465) 1.237 6.066 ( 1.711 -0.000 1.569) 2.322 6.222 ( -0.396 0.000 0.644) 0.756 6.347 ( -3.746 0.000 -3.317) 5.004 6.544 ( -4.033 0.000 3.468) 5.319 6.702 ( 2.946 -0.000 6.718) 7.336 6.939 ( -0.860 0.000 3.371) 3.479 7.148 ( 5.874 -0.000 1.324) 6.021 7.258 ( 2.826 -0.000 -3.924) 4.836 7.489 ( -0.684 0.000 1.225) 1.403 7.557 ( -0.752 0.000 -0.024) 0.752 7.727 ( -5.731 0.000 -2.923) 6.433 7.901 ( -0.199 0.000 0.545) 0.580 8.046 ( -1.119 0.000 2.617) 2.846 8.205 ( -0.732 0.000 4.176) 4.239 8.291 ( 0.447 -0.000 -3.322) 3.352 8.574 ( -3.109 0.000 0.941) 3.248 ======================= Grid point 112 (35/59) ======================= q-point: (-0.50 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.637 ( 9.864 -4.813 0.000) 10.975 1.637 ( -4.813 9.864 -0.000) 10.975 2.004 ( 13.654 -9.012 0.000) 16.360 2.004 ( -9.012 13.654 -0.000) 16.360 2.440 ( -1.482 -2.426 0.000) 2.843 2.440 ( -2.426 -1.482 0.000) 2.843 2.778 ( -0.868 -5.293 0.000) 5.364 2.778 ( -5.293 -0.868 -0.000) 5.364 2.936 ( 2.527 -1.710 0.000) 3.051 2.936 ( -1.710 2.527 0.000) 3.051 3.171 ( 0.166 -6.088 0.000) 6.091 3.171 ( -6.088 0.166 0.000) 6.091 3.347 ( 11.555 -5.370 0.000) 12.742 3.347 ( -5.370 11.555 -0.000) 12.742 3.683 ( 2.065 -0.779 0.000) 2.207 3.683 ( -0.779 2.065 0.000) 2.207 4.101 ( -1.246 -1.621 0.000) 2.045 4.101 ( -1.621 -1.246 0.000) 2.045 4.400 ( 3.060 2.175 0.000) 3.754 4.400 ( 2.175 3.060 0.000) 3.754 5.179 ( 1.549 0.956 0.000) 1.820 5.179 ( 0.956 1.549 0.000) 1.820 5.638 ( 1.489 0.934 0.000) 1.758 5.638 ( 0.934 1.489 0.000) 1.758 5.804 ( 2.556 -0.893 0.000) 2.708 5.804 ( -0.893 2.556 -0.000) 2.708 6.126 ( 0.395 -2.005 0.000) 2.044 6.126 ( -2.005 0.395 0.000) 2.044 6.349 ( 1.664 -0.118 0.000) 1.668 6.349 ( -0.118 1.664 0.000) 1.668 6.863 ( -2.215 -6.138 0.000) 6.525 6.863 ( -6.138 -2.215 0.000) 6.525 7.313 ( 7.394 -3.037 0.000) 7.993 7.313 ( -3.037 7.394 -0.000) 7.993 7.550 ( 2.053 -7.485 0.000) 7.761 7.550 ( -7.485 2.053 -0.000) 7.761 7.799 ( -0.539 -1.501 0.000) 1.595 7.799 ( -1.501 -0.539 0.000) 1.595 8.061 ( 2.316 0.794 0.000) 2.449 8.061 ( 0.794 2.316 0.000) 2.449 8.375 ( 0.957 -0.019 0.000) 0.957 8.375 ( -0.019 0.957 0.000) 0.957 ======================= Grid point 114 (36/59) ======================= q-point: (-0.38 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.588 ( 13.548 -3.434 2.925) 14.279 1.766 ( 5.287 2.607 3.730) 6.976 1.927 ( 6.864 -2.349 2.109) 7.555 2.210 ( -8.258 7.789 -1.262) 11.421 2.288 ( -3.618 0.340 -5.463) 6.561 2.481 ( -1.364 -0.416 2.188) 2.612 2.689 ( -0.074 -4.962 0.053) 4.963 2.741 ( -2.919 -3.635 -3.648) 5.920 2.873 ( 0.190 -0.988 1.902) 2.152 3.001 ( -5.294 -1.549 0.355) 5.527 3.071 ( 0.381 -3.127 0.847) 3.262 3.187 ( -5.392 -2.425 -0.675) 5.951 3.291 ( 11.808 -5.089 6.103) 14.233 3.559 ( -2.175 5.751 1.549) 6.340 3.651 ( 0.342 4.279 0.436) 4.314 3.738 ( 0.496 5.007 -0.893) 5.110 4.009 ( -1.508 -2.192 -5.997) 6.561 4.114 ( -0.815 -1.442 1.170) 2.028 4.425 ( 1.449 2.206 -0.251) 2.651 4.460 ( 0.095 4.208 0.023) 4.209 5.167 ( 1.297 1.236 -2.713) 3.251 5.235 ( 1.234 3.295 1.312) 3.755 5.652 ( 2.793 0.845 0.658) 2.991 5.663 ( 2.023 1.385 -0.040) 2.452 5.781 ( 2.730 -1.706 0.078) 3.220 5.835 ( -1.024 1.472 -1.792) 2.535 6.021 ( 1.989 -1.548 -3.270) 4.129 6.198 ( -2.034 3.020 1.266) 3.855 6.345 ( -0.383 -1.670 1.956) 2.600 6.409 ( -2.405 1.162 2.780) 3.855 6.737 ( 0.446 -5.383 0.552) 5.430 6.905 ( -5.701 -1.841 4.485) 7.484 7.267 ( 6.959 -2.707 -0.127) 7.468 7.389 ( -1.108 3.124 -2.282) 4.024 7.455 ( 0.912 -4.868 1.107) 5.075 7.563 ( -5.570 -1.247 0.869) 5.774 7.677 ( -4.161 -1.851 -5.145) 6.871 7.902 ( -0.661 3.340 3.645) 4.988 8.009 ( 2.956 -2.209 0.366) 3.708 8.158 ( 1.898 1.656 3.003) 3.920 8.344 ( 0.485 -0.592 -2.263) 2.389 8.421 ( -2.211 3.727 0.931) 4.433 ======================= Grid point 115 (37/59) ======================= q-point: (-0.25 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.621 ( 12.325 -0.405 4.771) 13.222 1.799 ( 9.789 -4.321 1.709) 10.836 1.965 ( 0.452 2.244 1.541) 2.759 2.124 ( -3.782 -0.051 -2.931) 4.785 2.360 ( -5.474 2.449 -3.010) 6.710 2.515 ( -1.163 0.853 2.636) 3.005 2.629 ( -1.486 0.509 -2.461) 2.920 2.673 ( 2.715 -1.645 1.924) 3.713 2.909 ( -4.428 -4.263 2.926) 6.808 2.956 ( -1.987 1.890 0.022) 2.742 3.070 ( -6.176 -1.253 -0.524) 6.323 3.111 ( -4.970 -4.433 -0.788) 6.706 3.339 ( 13.396 -2.902 7.325) 15.541 3.560 ( 1.849 -0.183 0.445) 1.911 3.698 ( 1.038 1.926 -4.542) 5.042 3.846 ( -1.342 0.155 -5.858) 6.012 3.906 ( -1.216 6.722 0.490) 6.848 4.098 ( -0.254 -2.633 1.300) 2.947 4.456 ( -0.419 1.695 0.489) 1.813 4.514 ( -1.466 2.885 0.450) 3.267 5.132 ( 1.014 1.025 -4.543) 4.766 5.299 ( 1.385 2.732 1.120) 3.261 5.650 ( 2.378 -0.739 -1.643) 2.984 5.681 ( 4.668 -0.240 0.678) 4.723 5.763 ( 1.573 -1.030 -1.357) 2.319 5.788 ( 0.818 -0.274 -1.272) 1.536 6.036 ( 1.000 5.031 0.042) 5.129 6.241 ( 0.173 -0.850 2.403) 2.555 6.311 ( -3.534 -2.567 -2.336) 4.953 6.463 ( -5.182 0.269 3.675) 6.359 6.756 ( 3.431 0.054 6.085) 6.986 6.931 ( -3.151 -2.593 3.866) 5.621 7.234 ( 5.201 -0.974 -1.102) 5.405 7.322 ( 3.067 -2.553 -3.908) 5.586 7.460 ( -3.602 -0.087 1.914) 4.080 7.547 ( -2.201 -1.622 0.275) 2.748 7.617 ( -8.267 -0.770 -1.290) 8.403 7.935 ( 3.801 2.078 -2.562) 5.032 8.055 ( 1.243 -1.634 6.751) 7.057 8.198 ( 0.978 0.892 1.510) 2.008 8.298 ( 0.264 -0.255 -2.990) 3.012 8.498 ( -3.178 3.292 1.981) 4.986 ======================= Grid point 116 (38/59) ======================= q-point: (-0.12 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( 4.097 -0.000 0.416) 4.118 1.711 ( -1.804 0.000 -7.474) 7.689 2.017 ( 4.477 -0.000 3.987) 5.995 2.150 ( 4.689 -0.000 2.468) 5.299 2.300 ( -7.089 0.000 -2.190) 7.420 2.556 ( 0.732 -0.000 2.346) 2.458 2.657 ( 1.242 -0.000 -0.109) 1.247 2.691 ( 2.459 -0.000 2.742) 3.683 2.893 ( -3.798 0.000 0.525) 3.834 2.984 ( -3.804 0.000 -0.713) 3.870 3.029 ( -2.207 0.000 -1.317) 2.570 3.085 ( -6.253 0.000 2.694) 6.809 3.390 ( 4.001 -0.000 -0.061) 4.002 3.581 ( 0.539 -0.000 -0.520) 0.749 3.637 ( 2.953 -0.000 -2.461) 3.844 3.704 ( 1.440 -0.000 -6.163) 6.329 4.015 ( 3.293 -0.000 2.228) 3.976 4.102 ( -1.298 0.000 2.438) 2.762 4.478 ( -0.338 0.000 0.684) 0.763 4.553 ( -2.214 0.000 1.865) 2.894 5.069 ( 1.014 -0.000 -4.696) 4.804 5.332 ( 1.161 -0.000 0.418) 1.234 5.606 ( 1.202 -0.000 -2.344) 2.634 5.661 ( 5.651 -0.000 -1.921) 5.968 5.746 ( -0.526 0.000 0.034) 0.527 5.799 ( 2.026 -0.000 0.804) 2.180 6.087 ( -0.041 0.000 -1.024) 1.025 6.238 ( -3.418 0.000 0.160) 3.421 6.277 ( 1.438 -0.000 1.236) 1.896 6.515 ( -6.040 0.000 2.786) 6.652 6.843 ( 4.229 -0.000 4.343) 6.062 6.958 ( -2.493 0.000 2.750) 3.711 7.188 ( 2.196 -0.000 -4.689) 5.177 7.256 ( 2.287 -0.000 -1.802) 2.912 7.494 ( -3.102 0.000 2.918) 4.259 7.538 ( -1.196 0.000 -0.017) 1.196 7.604 ( -6.560 0.000 0.519) 6.580 7.934 ( 3.215 -0.000 0.238) 3.224 8.088 ( 3.044 -0.000 0.554) 3.094 8.223 ( -1.625 0.000 -0.999) 1.908 8.285 ( 1.953 -0.000 2.650) 3.292 8.552 ( -2.161 0.000 1.975) 2.927 ======================= Grid point 123 (39/59) ======================= q-point: (-0.38 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( 2.129 2.129 -0.730) 3.099 1.869 ( 3.274 3.274 1.617) 4.904 2.024 ( -1.168 -1.168 -7.414) 7.596 2.077 ( 1.174 1.174 2.315) 2.849 2.275 ( 3.464 3.464 5.645) 7.474 2.493 ( -1.324 -1.324 0.976) 2.112 2.609 ( -2.679 -2.679 -4.039) 5.538 2.716 ( -0.848 -0.848 1.553) 1.962 2.874 ( -2.475 -2.475 4.063) 5.363 2.967 ( -5.035 -5.035 3.409) 7.894 3.010 ( -3.761 -3.761 -2.389) 5.831 3.102 ( -4.502 -4.502 -1.221) 6.483 3.516 ( -0.874 -0.874 -2.089) 2.428 3.591 ( 4.568 4.568 5.849) 8.714 3.725 ( 4.610 4.610 6.667) 9.325 3.738 ( 4.617 4.617 -2.014) 6.833 3.859 ( -0.593 -0.593 -11.761) 11.791 4.122 ( -1.416 -1.416 2.049) 2.865 4.443 ( 1.489 1.489 0.003) 2.105 4.470 ( 1.147 1.147 0.522) 1.704 5.132 ( 1.124 1.124 -4.239) 4.527 5.287 ( 2.776 2.776 1.235) 4.115 5.677 ( 1.205 1.205 -0.351) 1.740 5.710 ( 1.628 1.628 0.496) 2.356 5.786 ( 0.353 0.353 -2.722) 2.768 5.808 ( 0.610 0.610 -0.600) 1.050 6.002 ( 2.306 2.306 -2.191) 3.929 6.228 ( 1.345 1.345 2.646) 3.259 6.320 ( -4.392 -4.392 -0.169) 6.214 6.419 ( -2.200 -2.200 2.596) 4.052 6.782 ( 0.843 0.843 5.256) 5.390 6.925 ( -2.054 -2.054 4.414) 5.284 7.311 ( 0.555 0.555 -4.876) 4.939 7.347 ( 0.719 0.719 -0.523) 1.143 7.444 ( -5.050 -5.050 1.855) 7.379 7.508 ( -2.798 -2.798 0.489) 3.987 7.577 ( -2.130 -2.130 -0.942) 3.156 7.937 ( 2.785 2.785 -1.459) 4.200 8.092 ( 0.779 0.779 7.343) 7.425 8.203 ( 1.004 1.004 -0.847) 1.654 8.306 ( -0.275 -0.275 -2.759) 2.786 8.435 ( 0.963 0.963 2.843) 3.152 ======================= Grid point 126 (40/59) ======================= q-point: (-0.25 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( -2.703 -1.748 -8.363) 8.961 1.696 ( -4.888 -3.691 -13.678) 14.987 2.098 ( 7.174 1.963 5.854) 9.465 2.157 ( 1.050 4.870 3.695) 6.203 2.340 ( 5.966 -5.871 2.310) 8.683 2.526 ( -4.648 6.286 2.310) 8.152 2.593 ( 1.741 1.039 1.949) 2.813 2.740 ( 0.066 0.227 1.652) 1.669 2.879 ( -2.142 -2.624 -1.797) 3.834 2.934 ( -2.260 -2.585 4.387) 5.571 2.987 ( -7.000 -2.320 2.951) 7.943 3.038 ( -3.881 -3.333 2.142) 5.547 3.382 ( -5.312 -3.702 -12.433) 14.018 3.578 ( 0.321 0.892 -8.816) 8.867 3.709 ( 2.474 0.169 -3.930) 4.647 3.804 ( 12.139 -0.349 7.399) 14.220 3.969 ( -0.416 8.525 5.549) 10.180 4.125 ( 0.617 -2.084 1.619) 2.710 4.471 ( 0.909 1.131 1.194) 1.879 4.509 ( -1.219 1.643 1.725) 2.675 5.080 ( 1.067 0.622 -4.805) 4.961 5.336 ( 2.156 2.380 0.145) 3.214 5.647 ( 1.598 -2.560 -2.691) 4.043 5.704 ( -1.737 1.054 -2.610) 3.307 5.768 ( 4.746 -0.355 -0.862) 4.837 5.820 ( 2.152 1.776 0.457) 2.828 6.035 ( 0.908 4.750 -1.659) 5.112 6.220 ( -3.841 -3.002 -2.464) 5.462 6.311 ( 0.983 -1.762 5.574) 5.928 6.428 ( -5.250 -0.729 2.666) 5.933 6.884 ( 3.127 2.000 4.267) 5.656 6.949 ( -0.563 -1.021 2.033) 2.344 7.211 ( 0.549 -0.602 -7.404) 7.449 7.293 ( -1.443 -3.455 -3.167) 4.904 7.451 ( -3.295 -1.308 4.761) 5.936 7.486 ( -5.628 -1.409 0.169) 5.804 7.575 ( -0.201 -1.028 3.069) 3.243 7.960 ( 2.734 2.072 0.297) 3.443 8.152 ( 2.977 -1.411 -0.653) 3.358 8.197 ( -1.259 0.963 -1.332) 2.071 8.309 ( 2.130 0.687 4.959) 5.440 8.508 ( -0.607 2.300 3.034) 3.855 ======================= Grid point 127 (41/59) ======================= q-point: (-0.12 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( -7.843 0.000 -16.199) 17.998 1.496 ( -9.501 0.000 -13.513) 16.518 2.157 ( -2.927 0.000 -0.211) 2.934 2.254 ( 10.060 -0.000 3.298) 10.586 2.342 ( 4.918 -0.000 6.351) 8.033 2.600 ( 2.084 -0.000 -0.466) 2.136 2.652 ( -0.088 -0.000 2.263) 2.264 2.745 ( 1.968 -0.000 -4.029) 4.484 2.782 ( -4.447 0.000 -4.670) 6.448 2.981 ( -1.032 0.000 3.361) 3.516 3.031 ( -6.976 0.000 5.107) 8.646 3.080 ( -0.819 0.000 4.495) 4.569 3.144 ( -6.116 0.000 -9.542) 11.334 3.454 ( -3.756 0.000 -7.599) 8.476 3.732 ( 2.432 -0.000 5.418) 5.939 3.904 ( 10.783 -0.000 6.332) 12.504 4.075 ( 2.217 -0.000 0.071) 2.218 4.120 ( 0.663 -0.000 0.611) 0.902 4.503 ( 1.139 -0.000 1.896) 2.212 4.553 ( -1.819 0.000 2.297) 2.930 5.018 ( 0.059 0.000 -3.840) 3.841 5.350 ( 1.751 -0.000 -0.859) 1.951 5.583 ( 0.631 -0.000 -2.834) 2.903 5.658 ( -0.512 0.000 -3.847) 3.880 5.753 ( 2.025 -0.000 -1.368) 2.443 5.841 ( 3.615 -0.000 -0.253) 3.624 6.046 ( -1.352 0.000 -2.449) 2.798 6.168 ( -4.463 0.000 -0.270) 4.471 6.368 ( 3.012 -0.000 4.650) 5.541 6.476 ( -4.593 0.000 3.513) 5.782 6.913 ( 3.057 -0.000 -2.058) 3.685 6.953 ( 0.470 -0.000 -1.653) 1.719 7.113 ( -1.626 0.000 -5.118) 5.370 7.212 ( -4.013 0.000 -3.665) 5.435 7.472 ( -4.460 0.000 -0.317) 4.471 7.505 ( -1.590 0.000 3.493) 3.838 7.627 ( 0.622 -0.000 4.997) 5.036 8.001 ( 3.189 -0.000 2.835) 4.267 8.117 ( 2.087 -0.000 -1.627) 2.646 8.182 ( -1.804 0.000 -0.471) 1.864 8.400 ( 6.081 -0.000 4.700) 7.686 8.570 ( -0.711 0.000 2.893) 2.979 ======================= Grid point 134 (42/59) ======================= q-point: (-0.25 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.384 ( -4.315 -4.315 -18.247) 19.240 1.420 ( -6.134 -6.134 -15.770) 17.998 2.126 ( -1.959 -1.959 -2.452) 3.699 2.317 ( 6.260 6.260 5.049) 10.191 2.438 ( 0.345 0.345 0.522) 0.715 2.559 ( 1.832 1.832 6.697) 7.181 2.666 ( 2.943 2.943 0.875) 4.253 2.746 ( 0.373 0.373 1.340) 1.440 2.774 ( -0.521 -0.521 -11.864) 11.887 2.961 ( -4.864 -4.864 7.099) 9.885 2.978 ( -3.943 -3.943 -4.924) 7.439 3.062 ( 0.204 0.204 5.618) 5.625 3.120 ( -3.296 -3.296 0.888) 4.745 3.423 ( -1.675 -1.675 -10.006) 10.283 3.751 ( 1.294 1.294 5.062) 5.383 4.024 ( 3.188 3.188 2.765) 5.289 4.037 ( 2.693 2.693 4.184) 5.658 4.144 ( 0.567 0.567 -0.589) 0.995 4.511 ( 1.095 1.095 2.156) 2.654 4.532 ( 0.025 0.025 2.538) 2.538 5.020 ( 0.083 0.083 -4.933) 4.935 5.361 ( 2.228 2.228 -1.073) 3.329 5.607 ( -0.653 -0.653 -4.097) 4.200 5.633 ( -1.776 -1.776 -2.999) 3.912 5.778 ( 0.779 0.779 -3.836) 3.991 5.876 ( 3.741 3.741 1.548) 5.512 6.015 ( 1.405 1.405 -3.407) 3.944 6.138 ( -4.429 -4.429 -0.315) 6.271 6.411 ( 0.109 0.109 6.098) 6.100 6.423 ( -0.855 -0.855 3.900) 4.083 6.949 ( 2.968 2.968 -2.283) 4.778 6.955 ( 1.120 1.120 -1.900) 2.474 7.094 ( -1.417 -1.417 -6.636) 6.932 7.180 ( -5.124 -5.124 -4.605) 8.585 7.435 ( -2.702 -2.702 0.756) 3.895 7.493 ( -0.921 -0.921 4.359) 4.550 7.635 ( 0.126 0.126 5.078) 5.081 8.025 ( 2.454 2.454 3.105) 4.657 8.141 ( 0.011 0.011 -1.870) 1.870 8.160 ( -0.748 -0.748 -0.671) 1.252 8.460 ( 3.107 3.107 8.198) 9.301 8.550 ( 1.154 1.154 1.803) 2.432 ======================= Grid point 135 (43/59) ======================= q-point: (-0.12 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( -6.335 0.000 -20.455) 21.414 1.107 ( -10.298 0.000 -19.420) 21.981 1.954 ( -6.913 0.000 -22.011) 23.071 2.403 ( 5.966 -0.000 -1.549) 6.164 2.441 ( 2.474 -0.000 -0.241) 2.486 2.506 ( -1.305 0.000 -9.591) 9.679 2.655 ( -1.821 0.000 4.086) 4.473 2.708 ( 3.851 -0.000 -0.776) 3.929 2.822 ( 3.626 -0.000 5.248) 6.379 2.902 ( -4.090 0.000 1.802) 4.470 3.038 ( -5.843 0.000 8.598) 10.396 3.135 ( 5.304 -0.000 -0.677) 5.347 3.228 ( 0.224 -0.000 10.828) 10.831 3.313 ( -6.076 0.000 0.942) 6.149 3.868 ( 1.829 -0.000 9.078) 9.260 4.050 ( 3.639 -0.000 -0.359) 3.656 4.078 ( 0.108 -0.000 -1.871) 1.874 4.117 ( 1.645 -0.000 -4.184) 4.496 4.555 ( 1.235 -0.000 2.364) 2.668 4.568 ( -0.492 0.000 2.071) 2.128 4.950 ( -2.444 0.000 -3.806) 4.523 5.360 ( 2.308 -0.000 -1.804) 2.929 5.541 ( -0.154 0.000 -3.489) 3.493 5.570 ( -3.182 0.000 -3.889) 5.025 5.712 ( -0.936 0.000 -4.990) 5.077 5.912 ( 6.730 -0.000 -0.939) 6.795 5.994 ( -1.483 0.000 -2.047) 2.528 6.116 ( -4.946 0.000 3.194) 5.888 6.475 ( 2.372 -0.000 4.396) 4.995 6.495 ( -0.630 0.000 3.899) 3.950 6.884 ( 2.992 -0.000 -8.326) 8.848 6.919 ( 1.862 -0.000 -4.258) 4.648 7.016 ( -2.720 0.000 -3.960) 4.804 7.060 ( -6.634 0.000 -5.288) 8.484 7.427 ( -2.436 0.000 0.789) 2.561 7.537 ( -0.606 0.000 2.638) 2.707 7.719 ( 0.632 -0.000 6.255) 6.287 8.093 ( 3.260 -0.000 2.579) 4.157 8.123 ( 1.082 -0.000 -0.257) 1.113 8.171 ( -1.959 0.000 3.054) 3.628 8.554 ( 6.050 -0.000 1.194) 6.167 8.612 ( 1.460 -0.000 4.727) 4.947 ======================= Grid point 144 (44/59) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( 0.000 0.000 -23.569) 23.569 0.705 ( 0.000 0.000 -23.569) 23.569 1.390 ( 0.000 0.000 -43.572) 43.572 2.390 ( 0.000 0.000 -1.501) 1.501 2.467 ( -0.000 -0.000 0.783) 0.783 2.467 ( -0.000 -0.000 0.783) 0.783 2.691 ( 0.000 0.000 -4.926) 4.926 2.717 ( -0.000 -0.000 5.478) 5.478 2.929 ( -0.000 -0.000 4.338) 4.338 2.929 ( -0.000 -0.000 4.338) 4.338 3.077 ( 0.000 0.000 -7.515) 7.515 3.160 ( -0.000 -0.000 12.895) 12.895 3.388 ( -0.000 -0.000 10.899) 10.899 3.388 ( -0.000 -0.000 10.899) 10.899 4.025 ( -0.000 -0.000 9.487) 9.487 4.028 ( 0.000 0.000 -4.954) 4.954 4.028 ( 0.000 0.000 -4.954) 4.954 4.033 ( 0.000 0.000 -9.207) 9.207 4.595 ( -0.000 -0.000 1.865) 1.865 4.595 ( -0.000 -0.000 1.865) 1.865 4.848 ( 0.000 0.000 -4.983) 4.983 5.354 ( 0.000 0.000 -2.096) 2.096 5.486 ( 0.000 0.000 -3.433) 3.433 5.486 ( 0.000 0.000 -3.433) 3.433 5.628 ( 0.000 0.000 -4.618) 4.618 5.952 ( 0.000 0.000 -1.455) 1.455 5.952 ( 0.000 0.000 -1.455) 1.455 6.142 ( -0.000 -0.000 5.095) 5.095 6.547 ( -0.000 -0.000 2.915) 2.915 6.547 ( -0.000 -0.000 2.915) 2.915 6.786 ( 0.000 0.000 -7.599) 7.599 6.866 ( 0.000 0.000 -5.293) 5.293 6.932 ( 0.000 0.000 -4.362) 4.362 6.932 ( 0.000 0.000 -4.362) 4.362 7.421 ( -0.000 -0.000 0.783) 0.783 7.561 ( -0.000 -0.000 1.513) 1.513 7.815 ( -0.000 -0.000 6.312) 6.312 8.139 ( -0.000 -0.000 0.856) 0.856 8.139 ( -0.000 -0.000 0.856) 0.856 8.219 ( -0.000 -0.000 4.619) 4.619 8.572 ( 0.000 0.000 -1.380) 1.380 8.743 ( -0.000 -0.000 5.685) 5.685 ======================= Grid point 164 (45/59) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.850 ( -0.887 -0.887 -0.000) 1.255 1.850 ( 0.887 0.887 -0.000) 1.255 2.076 ( -2.166 -2.166 -0.000) 3.064 2.076 ( 2.166 2.166 0.000) 3.064 2.266 ( -0.382 -0.382 -0.000) 0.540 2.266 ( 0.382 0.382 -0.000) 0.540 2.565 ( -2.514 -2.514 -0.000) 3.556 2.565 ( 2.514 2.514 -0.000) 3.556 3.184 ( -1.599 -1.599 -0.000) 2.261 3.184 ( 1.599 1.599 -0.000) 2.261 3.336 ( -0.791 -0.791 0.000) 1.119 3.336 ( 0.791 0.791 -0.000) 1.119 3.372 ( -1.577 -1.577 0.000) 2.230 3.372 ( 1.577 1.577 -0.000) 2.230 3.757 ( -5.126 -5.126 0.000) 7.249 3.757 ( 5.126 5.126 0.000) 7.249 3.879 ( -2.911 -2.911 -0.000) 4.116 3.879 ( 2.911 2.911 -0.000) 4.116 4.352 ( -0.472 -0.472 -0.000) 0.667 4.352 ( 0.472 0.472 -0.000) 0.667 5.150 ( -2.561 -2.561 -0.000) 3.622 5.150 ( 2.561 2.561 -0.000) 3.622 5.711 ( -0.751 -0.751 -0.000) 1.063 5.711 ( 0.751 0.751 0.000) 1.063 5.715 ( -0.179 -0.179 -0.000) 0.253 5.715 ( 0.179 0.179 0.000) 0.253 5.999 ( -4.654 -4.654 -0.000) 6.582 5.999 ( 4.654 4.654 -0.000) 6.582 6.472 ( -0.238 -0.238 -0.000) 0.337 6.472 ( 0.238 0.238 -0.000) 0.337 7.117 ( -4.369 -4.369 -0.000) 6.179 7.117 ( 4.369 4.369 -0.000) 6.179 7.202 ( -1.071 -1.071 -0.000) 1.515 7.202 ( 1.071 1.071 -0.000) 1.515 7.650 ( -0.947 -0.947 -0.000) 1.339 7.650 ( 0.947 0.947 -0.000) 1.339 7.689 ( -3.148 -3.148 -0.000) 4.451 7.689 ( 3.148 3.148 -0.000) 4.451 8.201 ( -1.089 -1.089 0.000) 1.540 8.201 ( 1.089 1.089 -0.000) 1.540 8.292 ( -3.162 -3.162 -0.000) 4.471 8.292 ( 3.162 3.162 -0.000) 4.471 ======================= Grid point 171 (46/59) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( 20.161 -0.000 0.000) 20.161 1.387 ( 21.745 -0.000 0.000) 21.745 1.996 ( 0.324 -0.000 0.000) 0.324 2.199 ( 3.516 -0.000 0.000) 3.516 2.447 ( -5.925 0.000 -0.000) 5.925 2.503 ( 15.570 -0.000 0.000) 15.570 2.586 ( 1.143 -0.000 0.000) 1.143 2.785 ( -6.335 0.000 -0.000) 6.335 2.847 ( -4.186 0.000 -0.000) 4.186 2.935 ( 0.614 -0.000 0.000) 0.614 2.939 ( 0.789 -0.000 0.000) 0.789 3.262 ( -12.390 0.000 -0.000) 12.390 3.331 ( -9.096 0.000 -0.000) 9.096 3.514 ( 8.693 -0.000 0.000) 8.693 3.760 ( -2.110 0.000 -0.000) 2.110 3.818 ( -1.624 0.000 -0.000) 1.624 4.040 ( -3.376 0.000 -0.000) 3.376 4.085 ( 2.982 -0.000 0.000) 2.982 4.474 ( -1.929 0.000 -0.000) 1.929 4.561 ( -1.189 0.000 -0.000) 1.189 5.217 ( 0.411 -0.000 0.000) 0.411 5.289 ( -0.339 0.000 -0.000) 0.339 5.595 ( 3.437 -0.000 0.000) 3.437 5.643 ( 3.266 -0.000 0.000) 3.266 5.705 ( 1.903 -0.000 0.000) 1.903 5.883 ( 6.076 -0.000 0.000) 6.076 5.977 ( -4.100 0.000 -0.000) 4.100 6.239 ( -0.198 0.000 -0.000) 0.198 6.429 ( -6.323 0.000 -0.000) 6.323 6.446 ( -3.279 0.000 -0.000) 3.279 6.577 ( 2.329 -0.000 0.000) 2.329 6.876 ( -1.685 0.000 -0.000) 1.685 7.123 ( 8.743 -0.000 0.000) 8.743 7.346 ( -0.458 0.000 -0.000) 0.458 7.490 ( -0.552 0.000 -0.000) 0.552 7.541 ( 3.331 -0.000 0.000) 3.331 7.788 ( -6.514 0.000 -0.000) 6.514 7.833 ( 0.234 -0.000 0.000) 0.234 8.013 ( -1.963 0.000 -0.000) 1.963 8.137 ( 0.798 -0.000 0.000) 0.798 8.345 ( 0.568 -0.000 0.000) 0.568 8.551 ( -3.642 0.000 -0.000) 3.642 ======================= Grid point 180 (47/59) ======================= q-point: (-0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.534 ( 17.600 -1.072 0.000) 17.632 1.707 ( 17.910 -3.279 0.000) 18.208 1.949 ( -0.940 3.659 -0.000) 3.777 2.248 ( -0.519 -4.945 0.000) 4.973 2.353 ( -7.930 2.083 -0.000) 8.199 2.480 ( -5.465 6.357 -0.000) 8.383 2.646 ( -1.877 -1.521 -0.000) 2.416 2.716 ( -2.476 -2.531 0.000) 3.541 2.837 ( -1.839 -2.053 0.000) 2.756 2.945 ( -4.444 -4.761 0.000) 6.513 3.061 ( 3.749 1.508 0.000) 4.041 3.152 ( 7.675 -5.189 0.000) 9.264 3.205 ( -7.702 0.288 -0.000) 7.708 3.620 ( 6.434 1.809 0.000) 6.683 3.707 ( -2.197 4.684 -0.000) 5.174 3.788 ( -0.368 2.476 -0.000) 2.503 4.010 ( -1.395 -2.402 0.000) 2.777 4.105 ( -0.331 0.278 -0.000) 0.433 4.449 ( 0.046 0.996 -0.000) 0.998 4.515 ( -1.532 3.004 -0.000) 3.372 5.217 ( 2.164 1.978 0.000) 2.932 5.267 ( 0.254 2.587 -0.000) 2.599 5.655 ( 3.820 0.250 0.000) 3.828 5.685 ( 3.082 1.129 0.000) 3.282 5.752 ( 3.093 -1.655 0.000) 3.508 5.889 ( -1.368 3.043 -0.000) 3.336 5.992 ( 2.349 -3.567 0.000) 4.271 6.244 ( -1.662 1.848 -0.000) 2.486 6.301 ( -4.356 0.058 -0.000) 4.356 6.404 ( -3.116 0.214 -0.000) 3.124 6.662 ( 3.819 -4.069 0.000) 5.580 6.852 ( -4.068 -0.940 -0.000) 4.175 7.238 ( 6.292 -1.125 0.000) 6.392 7.368 ( -0.619 -3.252 0.000) 3.311 7.468 ( -0.826 1.722 -0.000) 1.910 7.533 ( -4.831 -1.515 -0.000) 5.063 7.710 ( -2.259 -0.691 -0.000) 2.362 7.847 ( -4.174 -0.948 -0.000) 4.280 8.026 ( 6.475 0.657 0.000) 6.509 8.151 ( 1.450 0.889 0.000) 1.701 8.352 ( 0.036 -0.493 0.000) 0.494 8.465 ( -4.348 3.020 -0.000) 5.294 ======================= Grid point 181 (48/59) ======================= q-point: (-0.25 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.555 ( 17.572 -0.000 3.688) 17.955 1.716 ( 17.570 -0.000 4.150) 18.053 1.977 ( -0.663 0.000 0.001) 0.663 2.165 ( -3.530 0.000 -4.212) 5.495 2.395 ( -4.830 0.000 3.312) 5.856 2.519 ( -6.724 0.000 -4.447) 8.061 2.608 ( 2.903 -0.000 0.686) 2.983 2.721 ( -4.059 0.000 -2.326) 4.678 2.808 ( -4.870 0.000 2.877) 5.657 2.949 ( -4.425 0.000 4.024) 5.981 3.067 ( 4.959 -0.000 -1.755) 5.261 3.101 ( -3.102 0.000 -0.672) 3.174 3.237 ( 2.224 -0.000 4.122) 4.684 3.588 ( 4.672 -0.000 -3.947) 6.116 3.748 ( 0.791 -0.000 -0.305) 0.847 3.855 ( 1.438 -0.000 4.930) 5.135 3.971 ( -2.892 0.000 -2.760) 3.997 4.084 ( -0.521 0.000 -2.591) 2.642 4.459 ( -0.937 0.000 0.447) 1.038 4.536 ( -1.999 0.000 -0.209) 2.010 5.204 ( 1.272 -0.000 -3.571) 3.791 5.302 ( 0.836 -0.000 1.445) 1.669 5.662 ( 5.330 -0.000 0.525) 5.356 5.681 ( 2.689 -0.000 -1.358) 3.012 5.751 ( 2.764 -0.000 1.210) 3.017 5.838 ( 0.376 -0.000 -6.156) 6.167 6.037 ( 1.212 -0.000 5.644) 5.773 6.211 ( -1.606 0.000 -2.235) 2.752 6.343 ( -3.838 0.000 -0.674) 3.897 6.402 ( -5.602 0.000 2.644) 6.194 6.674 ( 4.909 -0.000 5.223) 7.168 6.864 ( -2.406 0.000 2.531) 3.492 7.230 ( 5.691 -0.000 -0.057) 5.691 7.340 ( 0.694 -0.000 -1.092) 1.294 7.462 ( -2.235 0.000 -1.237) 2.555 7.527 ( -3.337 0.000 0.517) 3.377 7.653 ( -6.640 0.000 -4.488) 8.015 7.923 ( 1.066 -0.000 8.771) 8.836 8.000 ( 3.542 -0.000 -3.564) 5.025 8.178 ( 2.056 -0.000 2.093) 2.934 8.333 ( -0.205 0.000 -2.004) 2.015 8.498 ( -4.757 0.000 1.324) 4.937 ======================= Grid point 187 (49/59) ======================= q-point: (-0.50 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.758 ( 9.440 2.488 0.000) 9.762 1.758 ( 2.488 9.440 0.000) 9.762 2.089 ( 11.687 -5.141 0.000) 12.768 2.089 ( -5.141 11.687 -0.000) 12.768 2.354 ( -3.031 -4.272 0.000) 5.238 2.354 ( -4.272 -3.031 0.000) 5.238 2.670 ( -3.139 -5.601 0.000) 6.420 2.670 ( -5.601 -3.139 0.000) 6.420 2.878 ( -4.215 -5.785 0.000) 7.158 2.878 ( -5.785 -4.215 0.000) 7.158 3.103 ( -0.553 -2.630 0.000) 2.687 3.103 ( -2.630 -0.553 0.000) 2.687 3.468 ( 14.978 -3.683 0.000) 15.424 3.468 ( -3.683 14.978 -0.000) 15.424 3.724 ( 2.504 1.409 0.000) 2.873 3.724 ( 1.409 2.504 0.000) 2.873 4.065 ( -0.294 -1.572 0.000) 1.599 4.065 ( -1.572 -0.294 0.000) 1.599 4.459 ( 1.785 0.432 0.000) 1.836 4.459 ( 0.432 1.785 0.000) 1.836 5.233 ( 2.491 2.217 0.000) 3.335 5.233 ( 2.217 2.491 0.000) 3.335 5.689 ( 2.608 1.876 0.000) 3.213 5.689 ( 1.876 2.608 -0.000) 3.213 5.823 ( 2.545 -1.731 0.000) 3.078 5.823 ( -1.731 2.545 -0.000) 3.078 6.106 ( 0.976 -2.387 0.000) 2.579 6.106 ( -2.387 0.976 0.000) 2.579 6.346 ( 0.013 -2.281 0.000) 2.281 6.346 ( -2.281 0.013 0.000) 2.281 6.775 ( -0.290 -2.170 0.000) 2.189 6.775 ( -2.170 -0.290 0.000) 2.189 7.342 ( 2.025 -4.056 0.000) 4.533 7.342 ( -4.056 2.025 -0.000) 4.533 7.474 ( -1.365 -2.571 0.000) 2.911 7.474 ( -2.571 -1.365 0.000) 2.911 7.758 ( -0.803 -1.591 0.000) 1.782 7.758 ( -1.591 -0.803 0.000) 1.782 8.124 ( 2.998 2.185 0.000) 3.710 8.124 ( 2.185 2.998 0.000) 3.710 8.377 ( 0.193 -1.206 0.000) 1.221 8.377 ( -1.206 0.193 0.000) 1.221 ======================= Grid point 189 (50/59) ======================= q-point: (-0.38 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( 12.390 1.850 -0.339) 12.532 1.908 ( 6.638 4.663 1.192) 8.200 2.013 ( 9.272 -2.552 0.095) 9.617 2.139 ( -3.368 -1.982 -6.424) 7.520 2.301 ( -4.156 5.690 1.554) 7.215 2.418 ( -4.479 -1.007 4.462) 6.402 2.598 ( -5.284 -1.738 -0.794) 5.619 2.651 ( -3.421 -2.276 2.562) 4.842 2.789 ( -6.024 -4.787 1.927) 7.932 2.847 ( -9.332 -4.164 2.950) 10.636 3.036 ( -0.928 -0.389 -3.535) 3.676 3.089 ( -3.752 -1.432 -3.036) 5.034 3.458 ( 16.760 -2.384 5.552) 17.816 3.626 ( 1.979 3.167 -4.124) 5.564 3.727 ( 0.969 5.078 2.975) 5.965 3.828 ( 1.149 5.084 3.069) 6.049 3.980 ( 1.245 -2.159 -5.152) 5.723 4.070 ( -2.441 -1.051 -0.978) 2.832 4.453 ( 0.558 -0.102 0.016) 0.568 4.490 ( -1.826 1.645 -0.007) 2.458 5.215 ( 1.978 1.607 -4.000) 4.743 5.303 ( 2.101 2.322 1.944) 3.686 5.706 ( 2.327 1.265 -0.985) 2.826 5.724 ( 3.136 1.122 0.188) 3.336 5.799 ( 2.549 -1.091 0.618) 2.841 5.837 ( -0.100 1.030 -2.950) 3.126 6.047 ( 1.815 0.038 1.206) 2.180 6.174 ( -5.143 -0.032 1.991) 5.515 6.300 ( -0.770 -1.396 -0.395) 1.642 6.357 ( -3.367 -1.487 0.807) 3.768 6.744 ( 4.178 0.479 2.935) 5.128 6.840 ( -1.478 -0.177 4.043) 4.308 7.295 ( 1.170 -2.644 0.659) 2.965 7.339 ( -3.972 -2.571 1.326) 4.914 7.418 ( -2.987 -0.316 -3.063) 4.290 7.491 ( -1.997 -0.113 1.487) 2.492 7.605 ( -1.666 -1.427 -7.927) 8.225 7.910 ( -0.385 1.162 9.792) 9.869 8.073 ( 4.759 0.738 -3.870) 6.179 8.211 ( 2.936 0.847 2.074) 3.693 8.332 ( -0.717 -1.133 -2.144) 2.529 8.416 ( -3.727 1.581 2.172) 4.595 ======================= Grid point 190 (51/59) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.764 ( 5.954 -0.000 -3.920) 7.129 1.831 ( 0.667 -0.000 -10.253) 10.274 2.045 ( 6.677 -0.000 3.460) 7.520 2.134 ( 3.790 -0.000 5.184) 6.421 2.302 ( -1.489 0.000 -3.691) 3.980 2.488 ( -2.249 0.000 6.432) 6.814 2.612 ( -5.277 0.000 -0.814) 5.340 2.672 ( 0.146 -0.000 4.671) 4.673 2.800 ( -4.374 0.000 5.251) 6.835 2.886 ( -11.507 0.000 5.043) 12.563 2.978 ( -1.496 0.000 -4.121) 4.384 3.021 ( -3.176 0.000 -3.130) 4.459 3.473 ( 4.531 -0.000 -3.461) 5.701 3.636 ( 10.140 -0.000 4.189) 10.971 3.741 ( 3.235 -0.000 -4.641) 5.657 3.844 ( 1.387 -0.000 -9.166) 9.270 3.982 ( -0.460 0.000 5.530) 5.549 4.043 ( -1.264 0.000 2.206) 2.542 4.461 ( -0.042 -0.000 0.975) 0.975 4.505 ( -2.242 0.000 0.525) 2.302 5.161 ( 1.664 -0.000 -5.108) 5.372 5.345 ( 2.065 -0.000 1.222) 2.400 5.674 ( 1.945 -0.000 -3.399) 3.916 5.738 ( 0.233 -0.000 0.151) 0.278 5.782 ( 4.746 -0.000 -2.660) 5.441 5.819 ( 3.006 -0.000 0.971) 3.159 6.102 ( 0.583 -0.000 0.374) 0.693 6.167 ( -3.531 0.000 2.329) 4.230 6.285 ( -0.735 0.000 -1.786) 1.931 6.369 ( -6.225 0.000 3.749) 7.266 6.832 ( 4.830 -0.000 6.041) 7.734 6.889 ( -0.112 -0.000 3.974) 3.976 7.279 ( 1.852 -0.000 -1.361) 2.298 7.310 ( -1.849 0.000 -2.904) 3.443 7.395 ( -4.798 0.000 0.864) 4.875 7.490 ( -5.197 0.000 -2.325) 5.693 7.531 ( -0.959 0.000 1.086) 1.449 7.990 ( 2.055 -0.000 -1.347) 2.457 8.095 ( 4.614 -0.000 6.887) 8.290 8.219 ( 1.242 -0.000 -0.789) 1.472 8.289 ( -1.169 0.000 -1.975) 2.295 8.474 ( -2.820 0.000 3.723) 4.670 ======================= Grid point 198 (52/59) ======================= q-point: (-0.38 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.789 ( 1.554 1.554 -9.585) 9.834 1.844 ( -2.396 -2.396 -13.535) 13.953 2.106 ( 1.147 1.147 0.981) 1.896 2.154 ( 7.615 7.615 5.519) 12.101 2.376 ( 3.095 3.095 6.070) 7.483 2.401 ( -3.958 -3.958 2.030) 5.954 2.573 ( 0.516 0.516 3.554) 3.628 2.672 ( -2.021 -2.021 4.877) 5.653 2.771 ( -4.758 -4.758 6.137) 9.107 2.780 ( -7.329 -7.329 5.145) 11.572 2.966 ( 0.231 0.231 -3.996) 4.009 3.006 ( -2.192 -2.192 -2.549) 4.014 3.494 ( -0.678 -0.678 -9.268) 9.318 3.723 ( 4.203 4.203 -4.289) 7.330 3.823 ( 2.692 2.692 -0.600) 3.855 3.861 ( 3.550 3.550 3.332) 6.025 3.893 ( 1.752 1.752 -2.456) 3.488 4.065 ( -2.282 -2.282 4.716) 5.714 4.466 ( 0.175 0.175 0.766) 0.805 4.476 ( -0.463 -0.463 0.986) 1.184 5.174 ( 1.423 1.423 -5.130) 5.510 5.358 ( 2.019 2.019 1.222) 3.106 5.705 ( 0.502 0.502 -2.167) 2.280 5.717 ( -0.473 -0.473 -3.131) 3.201 5.828 ( 0.920 0.920 0.828) 1.542 5.852 ( 3.438 3.438 -0.756) 4.920 6.073 ( 1.969 1.969 0.103) 2.786 6.170 ( -4.489 -4.489 3.051) 7.044 6.264 ( 0.578 0.578 -0.302) 0.872 6.330 ( -3.402 -3.402 1.583) 5.065 6.859 ( 3.429 3.429 5.393) 7.252 6.905 ( 0.469 0.469 4.780) 4.826 7.291 ( -4.423 -4.423 -0.633) 6.286 7.293 ( -1.982 -1.982 -2.067) 3.483 7.351 ( -0.895 -0.895 1.233) 1.767 7.451 ( -0.834 -0.834 -5.038) 5.174 7.532 ( -0.907 -0.907 1.828) 2.233 8.005 ( 2.211 2.211 -0.363) 3.148 8.136 ( 1.853 1.853 7.317) 7.772 8.228 ( 0.713 0.713 -2.950) 3.118 8.279 ( -1.593 -1.593 -1.791) 2.878 8.446 ( -0.030 -0.030 5.028) 5.028 ======================= Grid point 199 (53/59) ======================= q-point: (-0.25 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.600 ( -2.840 0.000 -16.155) 16.402 1.610 ( -3.833 0.000 -15.392) 15.862 2.129 ( -0.013 -0.000 0.457) 0.457 2.316 ( 8.473 -0.000 5.778) 10.256 2.364 ( 4.697 -0.000 3.010) 5.579 2.519 ( -4.098 0.000 5.176) 6.602 2.637 ( 4.399 -0.000 4.167) 6.059 2.721 ( -1.227 0.000 3.350) 3.568 2.802 ( -5.643 0.000 2.919) 6.353 2.819 ( -7.996 0.000 6.988) 10.619 2.956 ( 2.249 -0.000 1.866) 2.922 2.986 ( -1.156 0.000 3.375) 3.568 3.278 ( -4.636 0.000 -19.145) 19.698 3.592 ( 0.599 0.000 -13.195) 13.209 3.747 ( 1.883 -0.000 -3.722) 4.172 3.950 ( 8.234 -0.000 6.951) 10.776 4.028 ( -1.645 0.000 5.138) 5.395 4.111 ( 0.750 -0.000 4.154) 4.222 4.486 ( 0.468 -0.000 2.027) 2.080 4.498 ( -1.138 0.000 2.049) 2.343 5.106 ( 1.257 -0.000 -5.840) 5.974 5.386 ( 2.075 -0.000 0.211) 2.086 5.646 ( 1.144 -0.000 -3.727) 3.899 5.678 ( -2.683 0.000 -3.435) 4.359 5.841 ( 4.424 -0.000 -2.723) 5.195 5.872 ( 2.376 -0.000 2.165) 3.214 6.082 ( 0.148 0.000 -3.069) 3.072 6.119 ( -4.064 0.000 -1.976) 4.519 6.318 ( 0.739 -0.000 5.418) 5.468 6.350 ( -3.650 0.000 5.150) 6.312 6.955 ( 3.790 -0.000 2.632) 4.615 6.972 ( 2.535 -0.000 3.639) 4.435 7.198 ( -2.948 0.000 -6.663) 7.286 7.206 ( -3.346 0.000 -6.437) 7.255 7.404 ( -3.387 0.000 -0.007) 3.387 7.408 ( -1.571 0.000 5.903) 6.109 7.571 ( 0.156 -0.000 3.865) 3.868 8.014 ( 2.424 -0.000 0.527) 2.480 8.175 ( 1.246 -0.000 -3.018) 3.265 8.189 ( -0.795 0.000 -3.042) 3.144 8.338 ( 1.156 -0.000 10.305) 10.370 8.517 ( 0.001 -0.000 4.051) 4.051 ======================= Grid point 208 (54/59) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( 0.000 0.000 -19.334) 19.334 1.320 ( 0.000 0.000 -19.334) 19.334 2.096 ( 0.000 0.000 -5.256) 5.256 2.436 ( -0.000 -0.000 2.069) 2.069 2.436 ( -0.000 -0.000 2.069) 2.069 2.562 ( -0.000 -0.000 5.067) 5.067 2.722 ( 0.000 0.000 -4.197) 4.197 2.798 ( -0.000 -0.000 3.990) 3.990 2.798 ( -0.000 -0.000 3.990) 3.990 2.834 ( -0.000 -0.000 9.471) 9.471 2.881 ( 0.000 0.000 -23.589) 23.589 3.078 ( -0.000 -0.000 9.507) 9.507 3.078 ( -0.000 -0.000 9.507) 9.507 3.392 ( 0.000 0.000 -13.742) 13.742 3.771 ( -0.000 -0.000 4.953) 4.953 4.073 ( -0.000 -0.000 2.178) 2.178 4.073 ( -0.000 -0.000 2.178) 2.178 4.155 ( -0.000 -0.000 0.799) 0.799 4.526 ( -0.000 -0.000 2.754) 2.754 4.526 ( -0.000 -0.000 2.754) 2.754 5.024 ( 0.000 0.000 -6.622) 6.622 5.401 ( 0.000 0.000 -0.768) 0.768 5.598 ( 0.000 0.000 -4.061) 4.061 5.598 ( 0.000 0.000 -4.061) 4.061 5.793 ( 0.000 0.000 -6.180) 6.180 5.972 ( -0.000 -0.000 6.013) 6.013 6.030 ( 0.000 0.000 -3.803) 3.803 6.030 ( 0.000 0.000 -3.803) 3.803 6.414 ( -0.000 -0.000 6.179) 6.179 6.414 ( -0.000 -0.000 6.179) 6.179 7.020 ( 0.000 0.000 -0.117) 0.117 7.020 ( 0.000 0.000 -0.117) 0.117 7.053 ( 0.000 0.000 -10.209) 10.209 7.055 ( 0.000 0.000 -7.218) 7.218 7.390 ( -0.000 -0.000 1.239) 1.239 7.478 ( -0.000 -0.000 4.795) 4.795 7.639 ( -0.000 -0.000 5.346) 5.346 8.070 ( -0.000 -0.000 4.237) 4.237 8.142 ( 0.000 0.000 -1.841) 1.841 8.142 ( 0.000 0.000 -1.841) 1.841 8.508 ( -0.000 -0.000 10.518) 10.518 8.566 ( -0.000 -0.000 2.208) 2.208 ======================= Grid point 258 (55/59) ======================= q-point: (-0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( 16.872 -0.000 0.000) 16.872 1.937 ( 16.060 -0.000 0.000) 16.060 1.998 ( 3.600 -0.000 0.000) 3.600 2.195 ( -0.887 0.000 -0.000) 0.887 2.253 ( -6.444 0.000 -0.000) 6.444 2.479 ( -9.012 0.000 -0.000) 9.012 2.526 ( -4.191 0.000 -0.000) 4.191 2.671 ( -5.939 0.000 -0.000) 5.939 2.692 ( -8.358 0.000 -0.000) 8.358 2.793 ( -10.380 0.000 -0.000) 10.380 3.059 ( -0.908 0.000 -0.000) 0.908 3.119 ( -4.629 0.000 -0.000) 4.629 3.385 ( 20.812 -0.000 0.000) 20.812 3.718 ( 4.430 -0.000 0.000) 4.430 3.758 ( 1.557 -0.000 0.000) 1.557 3.786 ( -1.574 0.000 -0.000) 1.574 3.985 ( 1.450 -0.000 0.000) 1.450 4.097 ( -1.695 0.000 -0.000) 1.695 4.450 ( -0.130 0.000 -0.000) 0.130 4.503 ( -2.663 0.000 -0.000) 2.663 5.269 ( 2.776 -0.000 0.000) 2.776 5.295 ( 0.959 -0.000 0.000) 0.959 5.716 ( 3.750 -0.000 0.000) 3.750 5.752 ( 4.426 -0.000 0.000) 4.426 5.770 ( 1.425 -0.000 0.000) 1.425 5.892 ( -1.477 0.000 -0.000) 1.477 5.991 ( 1.367 -0.000 0.000) 1.367 6.191 ( -9.006 0.000 -0.000) 9.006 6.264 ( 2.410 -0.000 0.000) 2.410 6.364 ( -2.365 0.000 -0.000) 2.365 6.710 ( 5.569 -0.000 0.000) 5.569 6.818 ( -1.214 0.000 -0.000) 1.214 7.273 ( -0.532 0.000 -0.000) 0.532 7.304 ( -4.464 0.000 -0.000) 4.464 7.455 ( -1.696 0.000 -0.000) 1.696 7.457 ( -3.285 0.000 -0.000) 3.285 7.704 ( 2.050 -0.000 0.000) 2.050 7.798 ( -2.551 0.000 -0.000) 2.551 8.131 ( 6.917 -0.000 0.000) 6.917 8.181 ( 2.021 -0.000 0.000) 2.021 8.338 ( -1.265 0.000 -0.000) 1.265 8.414 ( -5.190 0.000 -0.000) 5.190 ======================= Grid point 267 (56/59) ======================= q-point: (-0.50 0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.963 ( 8.971 6.984 0.000) 11.369 1.963 ( 6.984 8.971 0.000) 11.369 2.158 ( 4.645 -3.206 0.000) 5.644 2.158 ( -3.206 4.645 -0.000) 5.644 2.272 ( 1.543 -4.234 0.000) 4.506 2.272 ( -4.234 1.543 0.000) 4.506 2.543 ( -3.542 -4.776 0.000) 5.946 2.543 ( -4.776 -3.542 0.000) 5.946 2.691 ( -5.887 -7.882 0.000) 9.838 2.691 ( -7.882 -5.887 0.000) 9.838 3.069 ( -0.472 -1.382 0.000) 1.460 3.069 ( -1.382 -0.472 0.000) 1.460 3.644 ( 12.305 -0.568 0.000) 12.318 3.644 ( -0.568 12.305 -0.000) 12.318 3.772 ( 1.189 0.981 0.000) 1.541 3.772 ( 0.981 1.189 0.000) 1.541 4.047 ( 2.051 -2.924 0.000) 3.571 4.047 ( -2.924 2.051 -0.000) 3.571 4.463 ( 0.293 -1.399 0.000) 1.430 4.463 ( -1.399 0.293 -0.000) 1.430 5.295 ( 1.681 1.634 0.000) 2.344 5.295 ( 1.634 1.681 0.000) 2.344 5.754 ( 2.153 1.583 0.000) 2.672 5.754 ( 1.583 2.153 0.000) 2.672 5.838 ( 2.975 -0.854 0.000) 3.096 5.838 ( -0.854 2.975 -0.000) 3.096 6.061 ( 0.273 -5.618 0.000) 5.625 6.061 ( -5.618 0.273 -0.000) 5.625 6.320 ( 1.478 -1.640 0.000) 2.207 6.320 ( -1.640 1.478 -0.000) 2.207 6.785 ( 2.007 0.449 0.000) 2.056 6.785 ( 0.449 2.007 0.000) 2.056 7.262 ( -3.403 -3.489 0.000) 4.874 7.262 ( -3.489 -3.403 0.000) 4.874 7.439 ( -0.889 -0.893 0.000) 1.260 7.439 ( -0.893 -0.889 0.000) 1.260 7.753 ( 0.760 0.545 0.000) 0.936 7.753 ( 0.545 0.760 0.000) 0.936 8.196 ( 2.349 2.300 0.000) 3.287 8.196 ( 2.300 2.349 0.000) 3.287 8.344 ( -1.150 -2.223 0.000) 2.503 8.344 ( -2.223 -1.150 0.000) 2.503 ======================= Grid point 269 (57/59) ======================= q-point: (-0.38 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.944 ( 7.630 -0.000 -7.219) 10.504 2.003 ( 0.447 0.000 -11.413) 11.422 2.110 ( 6.045 -0.000 -0.304) 6.053 2.151 ( 7.335 -0.000 4.273) 8.489 2.314 ( 0.159 -0.000 2.000) 2.007 2.327 ( -6.134 0.000 5.635) 8.329 2.548 ( -3.212 0.000 6.030) 6.832 2.558 ( -3.967 0.000 2.296) 4.584 2.637 ( -6.571 0.000 4.791) 8.132 2.670 ( -9.032 0.000 2.460) 9.361 3.027 ( -0.245 0.000 -3.453) 3.462 3.039 ( -1.859 0.000 -3.797) 4.228 3.610 ( 4.239 -0.000 -6.310) 7.602 3.724 ( 9.239 -0.000 3.775) 9.981 3.796 ( 2.076 -0.000 3.504) 4.072 3.883 ( -0.796 0.000 6.650) 6.698 3.975 ( 2.058 -0.000 -5.250) 5.639 4.024 ( -3.131 0.000 -4.695) 5.643 4.452 ( 0.097 -0.000 0.414) 0.425 4.469 ( -1.959 0.000 0.274) 1.978 5.253 ( 1.453 -0.000 -4.313) 4.551 5.348 ( 1.645 -0.000 2.336) 2.858 5.744 ( 1.495 -0.000 -2.455) 2.874 5.755 ( 0.251 -0.000 -2.122) 2.137 5.827 ( 2.306 -0.000 0.117) 2.309 5.878 ( 3.224 -0.000 0.431) 3.252 6.044 ( -0.867 0.000 5.107) 5.180 6.087 ( -5.665 0.000 2.001) 6.008 6.295 ( 0.798 -0.000 -1.022) 1.297 6.313 ( -1.354 0.000 -2.781) 3.093 6.815 ( 3.683 -0.000 4.590) 5.885 6.838 ( 0.509 -0.000 3.746) 3.780 7.235 ( -3.891 0.000 1.382) 4.129 7.259 ( -3.844 0.000 1.962) 4.316 7.379 ( -1.510 0.000 -3.803) 4.092 7.476 ( -0.576 0.000 2.654) 2.716 7.592 ( 0.385 0.000 -10.755) 10.761 7.934 ( 1.616 -0.000 11.580) 11.692 8.132 ( 2.452 -0.000 -4.589) 5.203 8.263 ( 2.925 -0.000 0.177) 2.930 8.300 ( -1.603 0.000 -2.189) 2.714 8.372 ( -3.153 0.000 4.354) 5.375 ======================= Grid point 279 (58/59) ======================= q-point: (-0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.806 ( 0.000 0.000 -14.784) 14.784 1.806 ( 0.000 0.000 -14.784) 14.784 2.139 ( 0.000 0.000 -0.705) 0.705 2.325 ( -0.000 -0.000 5.023) 5.023 2.325 ( -0.000 -0.000 5.023) 5.023 2.407 ( -0.000 -0.000 6.494) 6.494 2.627 ( -0.000 -0.000 4.537) 4.537 2.637 ( -0.000 -0.000 4.326) 4.326 2.644 ( -0.000 -0.000 7.933) 7.933 2.644 ( -0.000 -0.000 7.933) 7.933 2.975 ( 0.000 0.000 -2.691) 2.691 2.975 ( 0.000 0.000 -2.691) 2.691 3.483 ( 0.000 0.000 -12.365) 12.365 3.794 ( 0.000 0.000 -12.224) 12.224 3.873 ( 0.000 0.000 -10.282) 10.282 3.915 ( -0.000 -0.000 7.641) 7.641 3.915 ( -0.000 -0.000 7.641) 7.641 4.023 ( -0.000 -0.000 7.016) 7.016 4.465 ( -0.000 -0.000 1.232) 1.232 4.465 ( -0.000 -0.000 1.232) 1.232 5.196 ( 0.000 0.000 -5.206) 5.206 5.390 ( -0.000 -0.000 1.503) 1.503 5.708 ( 0.000 0.000 -3.597) 3.597 5.708 ( 0.000 0.000 -3.597) 3.597 5.849 ( -0.000 -0.000 1.826) 1.826 5.918 ( 0.000 0.000 -1.443) 1.443 6.095 ( -0.000 -0.000 2.469) 2.469 6.095 ( -0.000 -0.000 2.469) 2.469 6.274 ( -0.000 -0.000 0.065) 0.065 6.274 ( -0.000 -0.000 0.065) 0.065 6.921 ( -0.000 -0.000 5.759) 5.759 6.921 ( -0.000 -0.000 5.759) 5.759 7.215 ( 0.000 0.000 -1.347) 1.347 7.248 ( 0.000 0.000 -0.122) 0.122 7.335 ( -0.000 -0.000 1.004) 1.004 7.444 ( 0.000 0.000 -8.058) 8.058 7.521 ( -0.000 -0.000 2.833) 2.833 8.044 ( 0.000 0.000 -0.760) 0.760 8.175 ( -0.000 -0.000 10.563) 10.563 8.239 ( 0.000 0.000 -3.939) 3.939 8.239 ( 0.000 0.000 -3.939) 3.939 8.444 ( -0.000 -0.000 6.126) 6.126 ======================= Grid point 348 (59/59) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.124 ( 0.000 0.000 -0.000) 0.000 2.124 ( 0.000 0.000 -0.000) 0.000 2.183 ( -0.000 -0.000 0.000) 0.000 2.183 ( -0.000 -0.000 0.000) 0.000 2.219 ( 0.000 0.000 -5.369) 5.369 2.219 ( -0.000 -0.000 5.369) 5.369 2.476 ( -0.000 -0.000 0.000) 0.000 2.476 ( -0.000 -0.000 0.000) 0.000 2.570 ( 0.000 0.000 -0.183) 0.183 2.570 ( -0.000 -0.000 0.183) 0.183 3.054 ( -0.000 -0.000 0.000) 0.000 3.054 ( -0.000 -0.000 0.000) 0.000 3.757 ( 0.000 0.000 -8.788) 8.788 3.757 ( -0.000 -0.000 8.788) 8.788 3.770 ( -0.000 -0.000 0.000) 0.000 3.770 ( -0.000 -0.000 0.000) 0.000 4.039 ( 0.000 0.000 -1.189) 1.189 4.039 ( -0.000 -0.000 1.189) 1.189 4.450 ( -0.000 -0.000 0.000) 0.000 4.450 ( -0.000 -0.000 0.000) 0.000 5.319 ( 0.000 0.000 -3.403) 3.403 5.319 ( -0.000 -0.000 3.403) 3.403 5.777 ( -0.000 -0.000 0.000) 0.000 5.777 ( -0.000 -0.000 0.000) 0.000 5.875 ( 0.000 0.000 -2.870) 2.870 5.875 ( -0.000 -0.000 2.870) 2.870 5.998 ( -0.000 -0.000 0.000) 0.000 5.998 ( -0.000 -0.000 0.000) 0.000 6.326 ( -0.000 -0.000 0.000) 0.000 6.326 ( -0.000 -0.000 0.000) 0.000 6.809 ( -0.000 -0.000 0.000) 0.000 6.809 ( -0.000 -0.000 0.000) 0.000 7.203 ( 0.000 0.000 -1.098) 1.098 7.203 ( -0.000 -0.000 1.098) 1.098 7.424 ( 0.000 0.000 -3.656) 3.656 7.424 ( -0.000 -0.000 3.656) 3.656 7.768 ( 0.000 0.000 -12.567) 12.567 7.768 ( -0.000 -0.000 12.567) 12.567 8.242 ( 0.000 0.000 -7.251) 7.251 8.242 ( -0.000 -0.000 7.251) 7.251 8.304 ( -0.000 -0.000 0.000) 0.000 8.304 ( -0.000 -0.000 0.000) 0.000 =================== 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 3/21504 10.0 998.567 998.567 1064.501 -0.000 0.000 -0.000 3/21504 20.0 127.187 127.187 138.237 -0.000 0.000 -0.000 3/21504 30.0 43.781 43.781 47.831 -0.000 0.000 -0.000 3/21504 40.0 22.471 22.471 24.702 -0.000 0.000 -0.000 3/21504 50.0 14.104 14.104 15.611 -0.000 0.000 -0.000 3/21504 60.0 9.952 9.952 11.081 -0.000 0.000 -0.000 3/21504 70.0 7.575 7.575 8.476 -0.000 0.000 -0.000 3/21504 80.0 6.077 6.077 6.824 -0.000 0.000 -0.000 3/21504 90.0 5.062 5.062 5.701 -0.000 0.000 -0.000 3/21504 100.0 4.336 4.336 4.894 -0.000 0.000 -0.000 3/21504 110.0 3.794 3.794 4.289 -0.000 0.000 -0.000 3/21504 120.0 3.375 3.375 3.820 -0.000 0.000 -0.000 3/21504 130.0 3.041 3.041 3.446 -0.000 0.000 -0.000 3/21504 140.0 2.769 2.769 3.141 -0.000 0.000 -0.000 3/21504 150.0 2.544 2.544 2.887 -0.000 0.000 -0.000 3/21504 160.0 2.354 2.354 2.673 -0.000 0.000 -0.000 3/21504 170.0 2.191 2.191 2.489 -0.000 0.000 -0.000 3/21504 180.0 2.050 2.050 2.330 -0.000 0.000 -0.000 3/21504 190.0 1.927 1.927 2.191 -0.000 0.000 -0.000 3/21504 200.0 1.818 1.818 2.068 -0.000 0.000 -0.000 3/21504 210.0 1.722 1.722 1.958 -0.000 0.000 -0.000 3/21504 220.0 1.635 1.635 1.860 -0.000 0.000 -0.000 3/21504 230.0 1.557 1.557 1.772 -0.000 0.000 -0.000 3/21504 240.0 1.486 1.486 1.692 -0.000 0.000 -0.000 3/21504 250.0 1.422 1.422 1.619 -0.000 0.000 -0.000 3/21504 260.0 1.363 1.363 1.552 -0.000 0.000 -0.000 3/21504 270.0 1.309 1.309 1.490 -0.000 0.000 -0.000 3/21504 280.0 1.259 1.259 1.434 -0.000 0.000 -0.000 3/21504 290.0 1.213 1.213 1.381 -0.000 0.000 -0.000 3/21504 300.0 1.170 1.170 1.333 -0.000 0.000 -0.000 3/21504 310.0 1.131 1.131 1.288 -0.000 0.000 -0.000 3/21504 320.0 1.093 1.093 1.245 -0.000 0.000 -0.000 3/21504 330.0 1.059 1.059 1.206 -0.000 0.000 -0.000 3/21504 340.0 1.026 1.026 1.169 -0.000 0.000 -0.000 3/21504 350.0 0.996 0.996 1.134 -0.000 0.000 -0.000 3/21504 360.0 0.967 0.967 1.102 -0.000 0.000 -0.000 3/21504 370.0 0.940 0.940 1.071 -0.000 0.000 -0.000 3/21504 380.0 0.914 0.914 1.042 -0.000 0.000 -0.000 3/21504 390.0 0.890 0.890 1.014 -0.000 0.000 -0.000 3/21504 400.0 0.867 0.867 0.988 -0.000 0.000 -0.000 3/21504 410.0 0.845 0.845 0.963 -0.000 0.000 -0.000 3/21504 420.0 0.825 0.825 0.940 -0.000 0.000 -0.000 3/21504 430.0 0.805 0.805 0.917 -0.000 0.000 -0.000 3/21504 440.0 0.786 0.786 0.896 -0.000 0.000 -0.000 3/21504 450.0 0.768 0.768 0.875 -0.000 0.000 -0.000 3/21504 460.0 0.751 0.751 0.856 -0.000 0.000 -0.000 3/21504 470.0 0.735 0.735 0.837 -0.000 0.000 -0.000 3/21504 480.0 0.719 0.719 0.819 -0.000 0.000 -0.000 3/21504 490.0 0.704 0.704 0.802 -0.000 0.000 -0.000 3/21504 500.0 0.690 0.690 0.786 -0.000 0.000 -0.000 3/21504 510.0 0.676 0.676 0.770 -0.000 0.000 -0.000 3/21504 520.0 0.663 0.663 0.755 -0.000 0.000 -0.000 3/21504 530.0 0.650 0.650 0.741 -0.000 0.000 -0.000 3/21504 540.0 0.638 0.638 0.727 -0.000 0.000 -0.000 3/21504 550.0 0.626 0.626 0.713 -0.000 0.000 -0.000 3/21504 560.0 0.615 0.615 0.700 -0.000 0.000 -0.000 3/21504 570.0 0.604 0.604 0.688 -0.000 0.000 -0.000 3/21504 580.0 0.593 0.593 0.676 -0.000 0.000 -0.000 3/21504 590.0 0.583 0.583 0.664 -0.000 0.000 -0.000 3/21504 600.0 0.573 0.573 0.653 -0.000 0.000 -0.000 3/21504 610.0 0.564 0.564 0.642 -0.000 0.000 -0.000 3/21504 620.0 0.554 0.554 0.632 -0.000 0.000 -0.000 3/21504 630.0 0.545 0.545 0.622 -0.000 0.000 -0.000 3/21504 640.0 0.537 0.537 0.612 -0.000 0.000 -0.000 3/21504 650.0 0.528 0.528 0.602 -0.000 0.000 -0.000 3/21504 660.0 0.520 0.520 0.593 -0.000 0.000 -0.000 3/21504 670.0 0.512 0.512 0.584 -0.000 0.000 -0.000 3/21504 680.0 0.505 0.505 0.575 -0.000 0.000 -0.000 3/21504 690.0 0.497 0.497 0.567 -0.000 0.000 -0.000 3/21504 700.0 0.490 0.490 0.559 -0.000 0.000 -0.000 3/21504 710.0 0.483 0.483 0.551 -0.000 0.000 -0.000 3/21504 720.0 0.477 0.477 0.543 -0.000 0.000 -0.000 3/21504 730.0 0.470 0.470 0.536 -0.000 0.000 -0.000 3/21504 740.0 0.464 0.464 0.528 -0.000 0.000 -0.000 3/21504 750.0 0.457 0.457 0.521 -0.000 0.000 -0.000 3/21504 760.0 0.451 0.451 0.514 -0.000 0.000 -0.000 3/21504 770.0 0.445 0.445 0.508 -0.000 0.000 -0.000 3/21504 780.0 0.440 0.440 0.501 -0.000 0.000 -0.000 3/21504 790.0 0.434 0.434 0.495 -0.000 0.000 -0.000 3/21504 800.0 0.428 0.428 0.488 -0.000 0.000 -0.000 3/21504 810.0 0.423 0.423 0.482 -0.000 0.000 -0.000 3/21504 820.0 0.418 0.418 0.476 -0.000 0.000 -0.000 3/21504 830.0 0.413 0.413 0.471 -0.000 0.000 -0.000 3/21504 840.0 0.408 0.408 0.465 -0.000 0.000 -0.000 3/21504 850.0 0.403 0.403 0.460 -0.000 0.000 -0.000 3/21504 860.0 0.398 0.398 0.454 -0.000 0.000 -0.000 3/21504 870.0 0.394 0.394 0.449 -0.000 0.000 -0.000 3/21504 880.0 0.389 0.389 0.444 -0.000 0.000 -0.000 3/21504 890.0 0.385 0.385 0.439 -0.000 0.000 -0.000 3/21504 900.0 0.381 0.381 0.434 -0.000 0.000 -0.000 3/21504 910.0 0.376 0.376 0.429 -0.000 0.000 -0.000 3/21504 920.0 0.372 0.372 0.424 -0.000 0.000 -0.000 3/21504 930.0 0.368 0.368 0.420 -0.000 0.000 -0.000 3/21504 940.0 0.364 0.364 0.415 -0.000 0.000 -0.000 3/21504 950.0 0.360 0.360 0.411 -0.000 0.000 -0.000 3/21504 960.0 0.357 0.357 0.407 -0.000 0.000 -0.000 3/21504 970.0 0.353 0.353 0.402 -0.000 0.000 -0.000 3/21504 980.0 0.349 0.349 0.398 -0.000 0.000 -0.000 3/21504 990.0 0.346 0.346 0.394 -0.000 0.000 -0.000 3/21504 1000.0 0.342 0.342 0.390 -0.000 0.000 -0.000 3/21504 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:28:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|