----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:23:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 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 -4.419638445000000 4.419638445000000 4.399423075000000 b 4.419638445000000 -4.419638445000000 4.399423075000000 c 4.419638445000000 4.419638445000000 -4.399423075000000 Atomic positions (fractional): *1 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 2 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 *3 La 0.00210230422580 0.62500000000000 0.87710230422580 138.905 4 La 0.87500000000000 0.99789769577420 0.62289769577420 138.905 5 La 0.74789769577420 0.12500000000000 0.12289769577420 138.905 6 La 0.37500000000000 0.25210230422580 0.37710230422580 138.905 *7 S 0.97823458281355 0.89044424975654 0.24628147689472 32.065 8 S 0.64416277286182 0.73195310591882 0.75371852310528 32.065 9 S 0.77176541718645 0.51804689408118 0.41220966694299 32.065 10 S 0.48195310591882 0.89416277286182 0.25371852310528 32.065 11 S 0.64044424975654 0.22823458281355 0.74628147689472 32.065 12 S 0.10955575024346 0.35583722713818 0.08779033305701 32.065 13 S 0.26804689408118 0.02176541718645 0.91220966694299 32.065 14 S 0.10583722713818 0.35955575024346 0.58779033305701 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.839276890000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.839276890000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.798846149999999 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 1 2 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 2 3 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 1 4 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 2 *5 La 0.75000000000000 0.12710230422580 0.87500000000000 138.905 > 3 6 La 0.37289769577420 0.25000000000000 0.62500000000000 138.905 > 4 7 La 0.75000000000000 0.37289769577420 0.37500000000000 138.905 > 5 8 La 0.12710230422580 0.25000000000000 0.12500000000000 138.905 > 6 9 La 0.25000000000000 0.62710230422580 0.37500000000000 138.905 > 3 10 La 0.87289769577420 0.75000000000000 0.12500000000000 138.905 > 4 11 La 0.25000000000000 0.87289769577420 0.87500000000000 138.905 > 5 12 La 0.62710230422580 0.75000000000000 0.62500000000000 138.905 > 6 *13 S 0.07924557191886 0.16703590497587 0.81119867783768 32.065 > 7 14 S 0.42075442808114 0.33296409502413 0.31119867783768 32.065 > 8 15 S 0.07924557191886 0.33296409502413 0.43880132216232 32.065 > 9 16 S 0.33296409502413 0.92075442808114 0.56119867783768 32.065 > 10 17 S 0.16703590497587 0.57924557191886 0.06119867783768 32.065 > 11 18 S 0.16703590497587 0.92075442808114 0.18880132216232 32.065 > 12 19 S 0.33296409502413 0.57924557191886 0.68880132216232 32.065 > 13 20 S 0.42075442808114 0.16703590497587 0.93880132216232 32.065 > 14 21 S 0.57924557191886 0.66703590497586 0.31119867783768 32.065 > 7 22 S 0.92075442808114 0.83296409502414 0.81119867783768 32.065 > 8 23 S 0.57924557191886 0.83296409502414 0.93880132216232 32.065 > 9 24 S 0.83296409502414 0.42075442808114 0.06119867783768 32.065 > 10 25 S 0.66703590497586 0.07924557191886 0.56119867783768 32.065 > 11 26 S 0.66703590497586 0.42075442808114 0.68880132216232 32.065 > 12 27 S 0.83296409502414 0.07924557191886 0.18880132216232 32.065 > 13 28 S 0.92075442808114 0.66703590497586 0.43880132216232 32.065 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.839276890000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.839276890000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.597692299999999 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 1 2 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 1 3 Ba 0.00000000000000 0.50000000000000 0.37500000000000 137.327 > 2 4 Ba 0.00000000000000 0.50000000000000 0.87500000000000 137.327 > 2 5 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 1 6 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 1 7 Ba 0.50000000000000 0.00000000000000 0.12500000000000 137.327 > 2 8 Ba 0.50000000000000 0.00000000000000 0.62500000000000 137.327 > 2 *9 La 0.75000000000000 0.12710230422580 0.43750000000000 138.905 > 3 10 La 0.75000000000000 0.12710230422580 0.93750000000000 138.905 > 3 11 La 0.37289769577420 0.25000000000000 0.31250000000000 138.905 > 4 12 La 0.37289769577420 0.25000000000000 0.81250000000000 138.905 > 4 13 La 0.75000000000000 0.37289769577420 0.18750000000000 138.905 > 5 14 La 0.75000000000000 0.37289769577420 0.68750000000000 138.905 > 5 15 La 0.12710230422580 0.25000000000000 0.06250000000000 138.905 > 6 16 La 0.12710230422580 0.25000000000000 0.56250000000000 138.905 > 6 17 La 0.25000000000000 0.62710230422580 0.18750000000000 138.905 > 3 18 La 0.25000000000000 0.62710230422580 0.68750000000000 138.905 > 3 19 La 0.87289769577420 0.75000000000000 0.06250000000000 138.905 > 4 20 La 0.87289769577420 0.75000000000000 0.56250000000000 138.905 > 4 21 La 0.25000000000000 0.87289769577420 0.43750000000000 138.905 > 5 22 La 0.25000000000000 0.87289769577420 0.93750000000000 138.905 > 5 23 La 0.62710230422580 0.75000000000000 0.31250000000000 138.905 > 6 24 La 0.62710230422580 0.75000000000000 0.81250000000000 138.905 > 6 *25 S 0.07924557191886 0.16703590497587 0.40559933891884 32.065 > 7 26 S 0.07924557191886 0.16703590497587 0.90559933891884 32.065 > 7 27 S 0.42075442808114 0.33296409502413 0.15559933891884 32.065 > 8 28 S 0.42075442808114 0.33296409502413 0.65559933891884 32.065 > 8 29 S 0.07924557191886 0.33296409502413 0.21940066108116 32.065 > 9 30 S 0.07924557191886 0.33296409502413 0.71940066108116 32.065 > 9 31 S 0.33296409502413 0.92075442808114 0.28059933891884 32.065 > 10 32 S 0.33296409502413 0.92075442808114 0.78059933891884 32.065 > 10 33 S 0.16703590497587 0.57924557191886 0.03059933891884 32.065 > 11 34 S 0.16703590497587 0.57924557191886 0.53059933891884 32.065 > 11 35 S 0.16703590497587 0.92075442808114 0.09440066108116 32.065 > 12 36 S 0.16703590497587 0.92075442808114 0.59440066108116 32.065 > 12 37 S 0.33296409502413 0.57924557191886 0.34440066108116 32.065 > 13 38 S 0.33296409502413 0.57924557191886 0.84440066108116 32.065 > 13 39 S 0.42075442808114 0.16703590497587 0.46940066108116 32.065 > 14 40 S 0.42075442808114 0.16703590497587 0.96940066108116 32.065 > 14 41 S 0.57924557191886 0.66703590497586 0.15559933891884 32.065 > 7 42 S 0.57924557191886 0.66703590497586 0.65559933891884 32.065 > 7 43 S 0.92075442808114 0.83296409502414 0.40559933891884 32.065 > 8 44 S 0.92075442808114 0.83296409502414 0.90559933891884 32.065 > 8 45 S 0.57924557191886 0.83296409502414 0.46940066108116 32.065 > 9 46 S 0.57924557191886 0.83296409502414 0.96940066108116 32.065 > 9 47 S 0.83296409502414 0.42075442808114 0.03059933891884 32.065 > 10 48 S 0.83296409502414 0.42075442808114 0.53059933891884 32.065 > 10 49 S 0.66703590497586 0.07924557191886 0.28059933891884 32.065 > 11 50 S 0.66703590497586 0.07924557191886 0.78059933891884 32.065 > 11 51 S 0.66703590497586 0.42075442808114 0.34440066108116 32.065 > 12 52 S 0.66703590497586 0.42075442808114 0.84440066108116 32.065 > 12 53 S 0.83296409502414 0.07924557191886 0.09440066108116 32.065 > 13 54 S 0.83296409502414 0.07924557191886 0.59440066108116 32.065 > 13 55 S 0.92075442808114 0.66703590497586 0.21940066108116 32.065 > 14 56 S 0.92075442808114 0.66703590497586 0.71940066108116 32.065 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.7792144 0.0000000 0.0000000 0.0000000 7.7792144 0.0000000 0.0000000 0.0000000 7.5221640 -------------------------- Born effective charges -------------------------- 1 Ba 2.5595515 0.0972718 0.0000000 -0.0972718 2.5595515 -0.0000000 0.0000000 0.0000000 2.8806100 2 Ba 2.5595515 -0.0972718 0.0000000 0.0972718 2.5595515 -0.0000000 0.0000000 0.0000000 2.8806100 3 La 4.2735766 0.0000000 0.4915181 0.0000000 3.8423481 -0.0000000 0.4696989 0.0000000 4.0644456 4 La 3.8423481 0.0000000 0.0000000 0.0000000 4.2735766 -0.4915181 0.0000000 -0.4696989 4.0644456 5 La 4.2735766 0.0000000 -0.4915181 0.0000000 3.8423481 -0.0000000 -0.4696989 0.0000000 4.0644456 6 La 3.8423481 0.0000000 0.0000000 0.0000000 4.2735766 0.4915181 0.0000000 0.4696989 4.0644456 7 S -2.9233179 0.1694445 0.2106939 0.1376778 -2.4144203 -0.1824760 0.2778859 -0.1166065 -2.7523753 8 S -2.9233179 0.1694445 -0.2106939 0.1376778 -2.4144203 0.1824760 -0.2778859 0.1166065 -2.7523753 9 S -2.9233179 -0.1694445 -0.2106939 -0.1376778 -2.4144203 -0.1824760 -0.2778859 -0.1166065 -2.7523753 10 S -2.4144203 0.1376778 0.1824760 0.1694445 -2.9233179 -0.2106939 0.1166065 -0.2778859 -2.7523753 11 S -2.4144203 0.1376778 -0.1824760 0.1694445 -2.9233179 0.2106939 -0.1166065 0.2778859 -2.7523753 12 S -2.4144203 -0.1376778 0.1824760 -0.1694445 -2.9233179 0.2106939 0.1166065 0.2778859 -2.7523753 13 S -2.4144203 -0.1376778 -0.1824760 -0.1694445 -2.9233179 -0.2106939 -0.1166065 -0.2778859 -2.7523753 14 S -2.9233179 -0.1694445 0.2106939 -0.1376778 -2.4144203 0.1824760 0.2778859 0.1166065 -2.7523753 ---------------------------------------------------------------------------- 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): 0.001 Solver_block: 100 / 240 - Time: 0.242 Solver_block: 200 / 240 - Time: 0.250 Solver_block: 240 / 240 - Time: 0.135 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.699 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) 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 (yy) 0.00000000 (yy) 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 09:23:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:23:11]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 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 -4.419638445000000 4.419638445000000 4.399423075000000 b 4.419638445000000 -4.419638445000000 4.399423075000000 c 4.419638445000000 4.419638445000000 -4.399423075000000 Atomic positions (fractional): 1 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 2 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 3 La 0.00210230422580 0.62500000000000 0.87710230422580 138.905 4 La 0.87500000000000 0.99789769577420 0.62289769577420 138.905 5 La 0.74789769577420 0.12500000000000 0.12289769577420 138.905 6 La 0.37500000000000 0.25210230422580 0.37710230422580 138.905 7 S 0.97823458281355 0.89044424975654 0.24628147689472 32.065 8 S 0.64416277286182 0.73195310591882 0.75371852310528 32.065 9 S 0.77176541718645 0.51804689408118 0.41220966694299 32.065 10 S 0.48195310591882 0.89416277286182 0.25371852310528 32.065 11 S 0.64044424975654 0.22823458281355 0.74628147689472 32.065 12 S 0.10955575024346 0.35583722713818 0.08779033305701 32.065 13 S 0.26804689408118 0.02176541718645 0.91220966694299 32.065 14 S 0.10583722713818 0.35955575024346 0.58779033305701 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.839276890000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.839276890000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.597692299999999 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 1 2 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 1 3 Ba 0.00000000000000 0.50000000000000 0.37500000000000 137.327 > 3 4 Ba 0.00000000000000 0.50000000000000 0.87500000000000 137.327 > 3 5 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 1 6 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 1 7 Ba 0.50000000000000 0.00000000000000 0.12500000000000 137.327 > 3 8 Ba 0.50000000000000 0.00000000000000 0.62500000000000 137.327 > 3 9 La 0.75000000000000 0.12710230422580 0.43750000000000 138.905 > 9 10 La 0.75000000000000 0.12710230422580 0.93750000000000 138.905 > 9 11 La 0.37289769577420 0.25000000000000 0.31250000000000 138.905 > 11 12 La 0.37289769577420 0.25000000000000 0.81250000000000 138.905 > 11 13 La 0.75000000000000 0.37289769577420 0.18750000000000 138.905 > 13 14 La 0.75000000000000 0.37289769577420 0.68750000000000 138.905 > 13 15 La 0.12710230422580 0.25000000000000 0.06250000000000 138.905 > 15 16 La 0.12710230422580 0.25000000000000 0.56250000000000 138.905 > 15 17 La 0.25000000000000 0.62710230422580 0.18750000000000 138.905 > 9 18 La 0.25000000000000 0.62710230422580 0.68750000000000 138.905 > 9 19 La 0.87289769577420 0.75000000000000 0.06250000000000 138.905 > 11 20 La 0.87289769577420 0.75000000000000 0.56250000000000 138.905 > 11 21 La 0.25000000000000 0.87289769577420 0.43750000000000 138.905 > 13 22 La 0.25000000000000 0.87289769577420 0.93750000000000 138.905 > 13 23 La 0.62710230422580 0.75000000000000 0.31250000000000 138.905 > 15 24 La 0.62710230422580 0.75000000000000 0.81250000000000 138.905 > 15 25 S 0.07924557191886 0.16703590497587 0.40559933891884 32.065 > 25 26 S 0.07924557191886 0.16703590497587 0.90559933891884 32.065 > 25 27 S 0.42075442808114 0.33296409502413 0.15559933891884 32.065 > 27 28 S 0.42075442808114 0.33296409502413 0.65559933891884 32.065 > 27 29 S 0.07924557191886 0.33296409502413 0.21940066108116 32.065 > 29 30 S 0.07924557191886 0.33296409502413 0.71940066108116 32.065 > 29 31 S 0.33296409502413 0.92075442808114 0.28059933891884 32.065 > 31 32 S 0.33296409502413 0.92075442808114 0.78059933891884 32.065 > 31 33 S 0.16703590497587 0.57924557191886 0.03059933891884 32.065 > 33 34 S 0.16703590497587 0.57924557191886 0.53059933891884 32.065 > 33 35 S 0.16703590497587 0.92075442808114 0.09440066108116 32.065 > 35 36 S 0.16703590497587 0.92075442808114 0.59440066108116 32.065 > 35 37 S 0.33296409502413 0.57924557191886 0.34440066108116 32.065 > 37 38 S 0.33296409502413 0.57924557191886 0.84440066108116 32.065 > 37 39 S 0.42075442808114 0.16703590497587 0.46940066108116 32.065 > 39 40 S 0.42075442808114 0.16703590497587 0.96940066108116 32.065 > 39 41 S 0.57924557191886 0.66703590497586 0.15559933891884 32.065 > 25 42 S 0.57924557191886 0.66703590497586 0.65559933891884 32.065 > 25 43 S 0.92075442808114 0.83296409502414 0.40559933891884 32.065 > 27 44 S 0.92075442808114 0.83296409502414 0.90559933891884 32.065 > 27 45 S 0.57924557191886 0.83296409502414 0.46940066108116 32.065 > 29 46 S 0.57924557191886 0.83296409502414 0.96940066108116 32.065 > 29 47 S 0.83296409502414 0.42075442808114 0.03059933891884 32.065 > 31 48 S 0.83296409502414 0.42075442808114 0.53059933891884 32.065 > 31 49 S 0.66703590497586 0.07924557191886 0.28059933891884 32.065 > 33 50 S 0.66703590497586 0.07924557191886 0.78059933891884 32.065 > 33 51 S 0.66703590497586 0.42075442808114 0.34440066108116 32.065 > 35 52 S 0.66703590497586 0.42075442808114 0.84440066108116 32.065 > 35 53 S 0.83296409502414 0.07924557191886 0.09440066108116 32.065 > 37 54 S 0.83296409502414 0.07924557191886 0.59440066108116 32.065 > 37 55 S 0.92075442808114 0.66703590497586 0.21940066108116 32.065 > 39 56 S 0.92075442808114 0.66703590497586 0.71940066108116 32.065 > 39 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.7792144 0.0000000 0.0000000 0.0000000 7.7792144 0.0000000 0.0000000 0.0000000 7.5221640 -------------------------- Born effective charges -------------------------- 1 Ba 2.5595515 0.0972718 0.0000000 -0.0972718 2.5595515 -0.0000000 0.0000000 0.0000000 2.8806100 2 Ba 2.5595515 -0.0972718 0.0000000 0.0972718 2.5595515 -0.0000000 0.0000000 0.0000000 2.8806100 3 La 4.2735766 0.0000000 0.4915181 0.0000000 3.8423481 -0.0000000 0.4696989 0.0000000 4.0644456 4 La 3.8423481 0.0000000 0.0000000 0.0000000 4.2735766 -0.4915181 0.0000000 -0.4696989 4.0644456 5 La 4.2735766 0.0000000 -0.4915181 0.0000000 3.8423481 -0.0000000 -0.4696989 0.0000000 4.0644456 6 La 3.8423481 0.0000000 0.0000000 0.0000000 4.2735766 0.4915181 0.0000000 0.4696989 4.0644456 7 S -2.9233179 0.1694445 0.2106939 0.1376778 -2.4144203 -0.1824760 0.2778859 -0.1166065 -2.7523753 8 S -2.9233179 0.1694445 -0.2106939 0.1376778 -2.4144203 0.1824760 -0.2778859 0.1166065 -2.7523753 9 S -2.9233179 -0.1694445 -0.2106939 -0.1376778 -2.4144203 -0.1824760 -0.2778859 -0.1166065 -2.7523753 10 S -2.4144203 0.1376778 0.1824760 0.1694445 -2.9233179 -0.2106939 0.1166065 -0.2778859 -2.7523753 11 S -2.4144203 0.1376778 -0.1824760 0.1694445 -2.9233179 0.2106939 -0.1166065 0.2778859 -2.7523753 12 S -2.4144203 -0.1376778 0.1824760 -0.1694445 -2.9233179 0.2106939 0.1166065 0.2778859 -2.7523753 13 S -2.4144203 -0.1376778 -0.1824760 -0.1694445 -2.9233179 -0.2106939 -0.1166065 -0.2778859 -2.7523753 14 S -2.9233179 -0.1694445 0.2106939 -0.1376778 -2.4144203 0.1824760 0.2778859 0.1166065 -2.7523753 ---------------------------------------------------------------------------- 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: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (yyy) 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 09:23:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:23:16]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 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 -4.419638445000000 4.419638445000000 4.399423075000000 b 4.419638445000000 -4.419638445000000 4.399423075000000 c 4.419638445000000 4.419638445000000 -4.399423075000000 Atomic positions (fractional): 1 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 2 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 3 La 0.00210230422580 0.62500000000000 0.87710230422580 138.905 4 La 0.87500000000000 0.99789769577420 0.62289769577420 138.905 5 La 0.74789769577420 0.12500000000000 0.12289769577420 138.905 6 La 0.37500000000000 0.25210230422580 0.37710230422580 138.905 7 S 0.97823458281355 0.89044424975654 0.24628147689472 32.065 8 S 0.64416277286182 0.73195310591882 0.75371852310528 32.065 9 S 0.77176541718645 0.51804689408118 0.41220966694299 32.065 10 S 0.48195310591882 0.89416277286182 0.25371852310528 32.065 11 S 0.64044424975654 0.22823458281355 0.74628147689472 32.065 12 S 0.10955575024346 0.35583722713818 0.08779033305701 32.065 13 S 0.26804689408118 0.02176541718645 0.91220966694299 32.065 14 S 0.10583722713818 0.35955575024346 0.58779033305701 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.839276890000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.839276890000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.597692299999999 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 1 2 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 1 3 Ba 0.00000000000000 0.50000000000000 0.37500000000000 137.327 > 3 4 Ba 0.00000000000000 0.50000000000000 0.87500000000000 137.327 > 3 5 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 1 6 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 1 7 Ba 0.50000000000000 0.00000000000000 0.12500000000000 137.327 > 3 8 Ba 0.50000000000000 0.00000000000000 0.62500000000000 137.327 > 3 9 La 0.75000000000000 0.12710230422580 0.43750000000000 138.905 > 9 10 La 0.75000000000000 0.12710230422580 0.93750000000000 138.905 > 9 11 La 0.37289769577420 0.25000000000000 0.31250000000000 138.905 > 11 12 La 0.37289769577420 0.25000000000000 0.81250000000000 138.905 > 11 13 La 0.75000000000000 0.37289769577420 0.18750000000000 138.905 > 13 14 La 0.75000000000000 0.37289769577420 0.68750000000000 138.905 > 13 15 La 0.12710230422580 0.25000000000000 0.06250000000000 138.905 > 15 16 La 0.12710230422580 0.25000000000000 0.56250000000000 138.905 > 15 17 La 0.25000000000000 0.62710230422580 0.18750000000000 138.905 > 9 18 La 0.25000000000000 0.62710230422580 0.68750000000000 138.905 > 9 19 La 0.87289769577420 0.75000000000000 0.06250000000000 138.905 > 11 20 La 0.87289769577420 0.75000000000000 0.56250000000000 138.905 > 11 21 La 0.25000000000000 0.87289769577420 0.43750000000000 138.905 > 13 22 La 0.25000000000000 0.87289769577420 0.93750000000000 138.905 > 13 23 La 0.62710230422580 0.75000000000000 0.31250000000000 138.905 > 15 24 La 0.62710230422580 0.75000000000000 0.81250000000000 138.905 > 15 25 S 0.07924557191886 0.16703590497587 0.40559933891884 32.065 > 25 26 S 0.07924557191886 0.16703590497587 0.90559933891884 32.065 > 25 27 S 0.42075442808114 0.33296409502413 0.15559933891884 32.065 > 27 28 S 0.42075442808114 0.33296409502413 0.65559933891884 32.065 > 27 29 S 0.07924557191886 0.33296409502413 0.21940066108116 32.065 > 29 30 S 0.07924557191886 0.33296409502413 0.71940066108116 32.065 > 29 31 S 0.33296409502413 0.92075442808114 0.28059933891884 32.065 > 31 32 S 0.33296409502413 0.92075442808114 0.78059933891884 32.065 > 31 33 S 0.16703590497587 0.57924557191886 0.03059933891884 32.065 > 33 34 S 0.16703590497587 0.57924557191886 0.53059933891884 32.065 > 33 35 S 0.16703590497587 0.92075442808114 0.09440066108116 32.065 > 35 36 S 0.16703590497587 0.92075442808114 0.59440066108116 32.065 > 35 37 S 0.33296409502413 0.57924557191886 0.34440066108116 32.065 > 37 38 S 0.33296409502413 0.57924557191886 0.84440066108116 32.065 > 37 39 S 0.42075442808114 0.16703590497587 0.46940066108116 32.065 > 39 40 S 0.42075442808114 0.16703590497587 0.96940066108116 32.065 > 39 41 S 0.57924557191886 0.66703590497586 0.15559933891884 32.065 > 25 42 S 0.57924557191886 0.66703590497586 0.65559933891884 32.065 > 25 43 S 0.92075442808114 0.83296409502414 0.40559933891884 32.065 > 27 44 S 0.92075442808114 0.83296409502414 0.90559933891884 32.065 > 27 45 S 0.57924557191886 0.83296409502414 0.46940066108116 32.065 > 29 46 S 0.57924557191886 0.83296409502414 0.96940066108116 32.065 > 29 47 S 0.83296409502414 0.42075442808114 0.03059933891884 32.065 > 31 48 S 0.83296409502414 0.42075442808114 0.53059933891884 32.065 > 31 49 S 0.66703590497586 0.07924557191886 0.28059933891884 32.065 > 33 50 S 0.66703590497586 0.07924557191886 0.78059933891884 32.065 > 33 51 S 0.66703590497586 0.42075442808114 0.34440066108116 32.065 > 35 52 S 0.66703590497586 0.42075442808114 0.84440066108116 32.065 > 35 53 S 0.83296409502414 0.07924557191886 0.09440066108116 32.065 > 37 54 S 0.83296409502414 0.07924557191886 0.59440066108116 32.065 > 37 55 S 0.92075442808114 0.66703590497586 0.21940066108116 32.065 > 39 56 S 0.92075442808114 0.66703590497586 0.71940066108116 32.065 > 39 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.7792144 0.0000000 0.0000000 0.0000000 7.7792144 0.0000000 0.0000000 0.0000000 7.5221640 -------------------------- Born effective charges -------------------------- 1 Ba 2.5595515 0.0972718 0.0000000 -0.0972718 2.5595515 -0.0000000 0.0000000 0.0000000 2.8806100 2 Ba 2.5595515 -0.0972718 0.0000000 0.0972718 2.5595515 -0.0000000 0.0000000 0.0000000 2.8806100 3 La 4.2735766 0.0000000 0.4915181 0.0000000 3.8423481 -0.0000000 0.4696989 0.0000000 4.0644456 4 La 3.8423481 0.0000000 0.0000000 0.0000000 4.2735766 -0.4915181 0.0000000 -0.4696989 4.0644456 5 La 4.2735766 0.0000000 -0.4915181 0.0000000 3.8423481 -0.0000000 -0.4696989 0.0000000 4.0644456 6 La 3.8423481 0.0000000 0.0000000 0.0000000 4.2735766 0.4915181 0.0000000 0.4696989 4.0644456 7 S -2.9233179 0.1694445 0.2106939 0.1376778 -2.4144203 -0.1824760 0.2778859 -0.1166065 -2.7523753 8 S -2.9233179 0.1694445 -0.2106939 0.1376778 -2.4144203 0.1824760 -0.2778859 0.1166065 -2.7523753 9 S -2.9233179 -0.1694445 -0.2106939 -0.1376778 -2.4144203 -0.1824760 -0.2778859 -0.1166065 -2.7523753 10 S -2.4144203 0.1376778 0.1824760 0.1694445 -2.9233179 -0.2106939 0.1166065 -0.2778859 -2.7523753 11 S -2.4144203 0.1376778 -0.1824760 0.1694445 -2.9233179 0.2106939 -0.1166065 0.2778859 -2.7523753 12 S -2.4144203 -0.1376778 0.1824760 -0.1694445 -2.9233179 0.2106939 0.1166065 0.2778859 -2.7523753 13 S -2.4144203 -0.1376778 -0.1824760 -0.1694445 -2.9233179 -0.2106939 -0.1166065 -0.2778859 -2.7523753 14 S -2.9233179 -0.1694445 0.2106939 -0.1376778 -2.4144203 0.1824760 0.2778859 0.1166065 -2.7523753 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (yyy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- 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: 0.59, Number of G-points: 321, Lambda: 0.17 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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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 2.418 ( 0.000 0.000 0.000) 0.000 2.418 ( 0.000 -0.000 0.000) 0.000 2.433 ( -0.000 -0.000 0.000) 0.000 2.492 ( 0.000 0.000 0.000) 0.000 2.776 ( 0.000 -0.000 0.000) 0.000 2.865 ( 0.000 0.000 0.000) 0.000 2.933 ( 0.000 0.000 0.000) 0.000 2.933 ( -0.000 -0.000 0.000) 0.000 3.479 ( 0.000 0.000 0.000) 0.000 3.605 ( -0.000 -0.000 0.000) 0.000 3.605 ( -0.000 -0.000 0.000) 0.000 3.837 ( -0.000 -0.000 0.000) 0.000 3.887 ( 0.000 0.000 0.000) 0.000 3.887 ( 0.000 0.000 0.000) 0.000 3.939 ( 0.000 0.000 0.000) 0.000 4.484 ( 0.000 0.000 0.000) 0.000 4.518 ( 0.000 0.000 0.000) 0.000 4.518 ( -0.000 -0.000 0.000) 0.000 5.126 ( 0.000 0.000 0.000) 0.000 5.190 ( -0.000 0.000 0.000) 0.000 5.190 ( 0.000 0.000 0.000) 0.000 5.320 ( -0.000 0.000 0.000) 0.000 5.665 ( 0.000 0.000 0.000) 0.000 5.665 ( 0.000 0.000 0.000) 0.000 5.886 ( 0.000 0.000 0.000) 0.000 5.891 ( 0.000 0.000 0.000) 0.000 6.276 ( 0.000 0.000 0.000) 0.000 6.276 ( 0.000 0.000 0.000) 0.000 6.406 ( -0.000 0.000 0.000) 0.000 6.597 ( 0.000 0.000 0.000) 0.000 6.597 ( 0.000 -0.000 0.000) 0.000 6.690 ( 0.000 0.000 0.000) 0.000 7.085 ( 0.000 0.000 0.000) 0.000 7.282 ( 0.000 0.000 0.000) 0.000 7.656 ( 0.000 0.000 0.000) 0.000 7.894 ( 0.000 0.000 0.000) 0.000 7.935 ( -0.000 -0.000 0.000) 0.000 7.935 ( 0.000 0.000 0.000) 0.000 8.258 ( -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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 0.468 ( -0.000 14.247 18.674) 23.488 0.537 ( -0.000 19.427 17.500) 26.147 0.915 ( -0.000 26.634 36.190) 44.934 2.344 ( 0.000 -4.504 -4.000) 6.024 2.401 ( 0.000 -2.411 -0.940) 2.588 2.429 ( -0.000 1.874 -0.335) 1.903 2.555 ( 0.000 -3.222 5.811) 6.644 2.743 ( -0.000 1.481 -4.361) 4.606 2.893 ( 0.000 -1.513 1.318) 2.006 2.917 ( 0.000 -0.156 0.408) 0.437 2.962 ( -0.000 3.355 -2.482) 4.173 3.320 ( 0.000 -4.188 -8.535) 9.507 3.531 ( 0.000 -1.445 -7.024) 7.171 3.567 ( 0.000 1.632 -11.449) 11.564 3.902 ( -0.000 -1.982 9.894) 10.091 3.931 ( 0.000 -1.574 4.289) 4.568 3.958 ( -0.000 -0.357 3.935) 3.952 4.001 ( 0.000 -1.362 1.429) 1.974 4.468 ( 0.000 -2.328 0.419) 2.365 4.505 ( 0.000 -1.149 -0.740) 1.366 4.867 ( -0.000 14.142 -15.576) 21.038 5.111 ( 0.000 -1.965 1.169) 2.286 5.243 ( -0.000 4.380 0.673) 4.431 5.257 ( -0.000 6.481 -5.818) 8.709 5.360 ( -0.000 3.029 2.145) 3.711 5.599 ( 0.000 -8.125 0.493) 8.140 5.727 ( -0.000 5.807 -5.457) 7.969 5.896 ( -0.000 2.521 -2.071) 3.263 6.245 ( 0.000 -1.761 0.159) 1.768 6.262 ( 0.000 -0.513 -2.225) 2.283 6.433 ( 0.000 -1.384 5.061) 5.247 6.551 ( -0.000 1.403 1.576) 2.110 6.617 ( -0.000 0.852 5.557) 5.622 6.711 ( -0.000 11.535 -1.978) 11.703 7.096 ( -0.000 1.813 -0.398) 1.856 7.277 ( 0.000 -0.800 0.053) 0.802 7.613 ( 0.000 -0.633 -5.018) 5.058 7.868 ( 0.000 -2.774 -1.032) 2.959 7.901 ( 0.000 -1.871 0.878) 2.067 7.920 ( 0.000 -0.887 -0.381) 0.966 8.245 ( 0.000 -7.025 5.056) 8.655 8.519 ( 0.000 -18.159 16.481) 24.522 ======================= 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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 0.922 ( -0.000 13.752 17.222) 22.039 1.039 ( -0.000 17.787 15.586) 23.649 1.747 ( -0.000 22.705 29.488) 37.216 2.223 ( 0.000 -7.213 -0.533) 7.233 2.335 ( 0.000 -4.496 -2.153) 4.985 2.452 ( -0.000 1.834 -1.521) 2.382 2.563 ( 0.000 -2.566 2.773) 3.778 2.710 ( -0.000 1.823 -3.964) 4.363 2.810 ( 0.000 -3.039 -4.518) 5.445 2.926 ( -0.000 0.709 -1.365) 1.538 2.992 ( -0.000 -0.515 4.556) 4.585 3.205 ( -0.000 2.082 -7.717) 7.993 3.392 ( 0.000 -2.603 -10.681) 10.994 3.434 ( -0.000 1.915 -4.777) 5.146 3.875 ( 0.000 -4.559 -2.936) 5.423 3.960 ( 0.000 -3.766 3.414) 5.083 3.994 ( 0.000 -4.788 0.643) 4.831 4.034 ( -0.000 0.783 4.761) 4.825 4.460 ( 0.000 -1.131 1.915) 2.224 4.465 ( 0.000 -1.679 -1.594) 2.315 4.841 ( -0.000 5.828 -7.662) 9.626 5.111 ( 0.000 -0.468 1.152) 1.243 5.258 ( -0.000 2.223 -1.739) 2.822 5.321 ( -0.000 3.251 1.206) 3.468 5.433 ( -0.000 0.932 1.640) 1.886 5.503 ( 0.000 -5.394 2.143) 5.804 5.735 ( -0.000 2.086 -1.040) 2.331 5.907 ( -0.000 2.609 -1.179) 2.863 6.186 ( 0.000 -3.318 -3.015) 4.483 6.254 ( -0.000 2.100 -0.321) 2.124 6.506 ( -0.000 -1.862 8.321) 8.527 6.614 ( -0.000 3.235 2.835) 4.302 6.739 ( -0.000 3.648 5.660) 6.733 6.856 ( -0.000 8.603 0.933) 8.653 7.123 ( -0.000 2.636 -0.118) 2.639 7.259 ( 0.000 -1.243 -0.463) 1.327 7.512 ( 0.000 -0.731 -7.071) 7.108 7.779 ( 0.000 -4.817 -3.779) 6.122 7.873 ( 0.000 -1.919 -0.141) 1.925 7.919 ( -0.000 1.576 -0.929) 1.830 8.206 ( 0.000 -9.203 6.072) 11.026 8.482 ( 0.000 -6.073 2.382) 6.523 ======================= 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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.337 ( -0.000 12.106 14.784) 19.109 1.462 ( -0.000 14.247 10.754) 17.850 2.077 ( 0.000 -7.281 0.890) 7.336 2.179 ( 0.000 -7.086 -7.613) 10.400 2.331 ( -0.000 9.049 3.780) 9.807 2.429 ( 0.000 -1.700 5.357) 5.620 2.560 ( 0.000 -1.888 1.026) 2.149 2.703 ( 0.000 -0.872 -1.525) 1.757 2.818 ( -0.000 9.106 3.305) 9.687 2.978 ( -0.000 3.415 6.175) 7.056 3.016 ( 0.000 -0.755 0.644) 0.992 3.128 ( -0.000 1.068 -3.791) 3.938 3.211 ( 0.000 -2.773 -8.120) 8.581 3.473 ( -0.000 5.579 0.991) 5.666 3.752 ( 0.000 -4.437 -4.758) 6.506 3.817 ( 0.000 -9.047 -9.355) 13.014 3.963 ( 0.000 -4.730 3.885) 6.121 4.086 ( -0.000 -0.038 1.920) 1.920 4.413 ( 0.000 -1.808 -1.335) 2.248 4.486 ( -0.000 0.355 1.431) 1.474 4.818 ( -0.000 2.443 -3.683) 4.419 5.123 ( -0.000 -0.015 0.694) 0.694 5.268 ( -0.000 0.975 -0.120) 0.982 5.347 ( 0.000 -1.323 0.390) 1.379 5.431 ( -0.000 0.098 0.678) 0.685 5.514 ( 0.000 -0.793 1.660) 1.839 5.763 ( -0.000 1.865 0.923) 2.081 5.941 ( -0.000 2.534 0.818) 2.662 6.090 ( 0.000 -3.540 -3.185) 4.762 6.291 ( -0.000 3.027 -0.350) 3.047 6.607 ( -0.000 -0.979 7.836) 7.897 6.715 ( -0.000 4.745 2.893) 5.557 6.853 ( -0.000 3.164 2.768) 4.204 6.937 ( -0.000 0.710 0.461) 0.847 7.164 ( -0.000 1.441 0.955) 1.729 7.244 ( -0.000 0.726 -0.382) 0.821 7.418 ( -0.000 1.587 -5.958) 6.165 7.645 ( 0.000 -6.143 -3.130) 6.894 7.851 ( 0.000 -0.980 0.088) 0.984 7.922 ( -0.000 0.924 -1.730) 1.961 8.177 ( 0.000 -5.271 4.896) 7.194 8.419 ( 0.000 -2.895 -1.906) 3.466 ======================= 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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.598 ( -0.000 0.000 0.000) 0.000 1.662 ( -0.000 0.000 0.000) 0.000 1.977 ( -0.000 0.000 0.000) 0.000 2.041 ( -0.000 -0.000 0.000) 0.000 2.316 ( -0.000 0.000 0.000) 0.000 2.514 ( -0.000 0.000 0.000) 0.000 2.585 ( -0.000 0.000 0.000) 0.000 2.664 ( -0.000 0.000 0.000) 0.000 2.910 ( -0.000 0.000 0.000) 0.000 2.990 ( -0.000 -0.000 0.000) 0.000 3.067 ( 0.000 -0.000 -0.000) 0.000 3.108 ( -0.000 0.000 0.000) 0.000 3.296 ( 0.000 -0.000 -0.000) 0.000 3.508 ( -0.000 0.000 0.000) 0.000 3.608 ( 0.000 -0.000 -0.000) 0.000 3.647 ( -0.000 0.000 0.000) 0.000 3.957 ( -0.000 0.000 0.000) 0.000 4.097 ( -0.000 0.000 0.000) 0.000 4.389 ( -0.000 0.000 0.000) 0.000 4.500 ( -0.000 0.000 0.000) 0.000 4.809 ( -0.000 0.000 0.000) 0.000 5.128 ( -0.000 0.000 0.000) 0.000 5.277 ( -0.000 0.000 0.000) 0.000 5.333 ( -0.000 0.000 0.000) 0.000 5.442 ( -0.000 0.000 0.000) 0.000 5.515 ( -0.000 0.000 0.000) 0.000 5.790 ( -0.000 0.000 0.000) 0.000 5.993 ( -0.000 0.000 0.000) 0.000 6.012 ( -0.000 0.000 0.000) 0.000 6.312 ( -0.000 0.000 0.000) 0.000 6.665 ( -0.000 0.000 0.000) 0.000 6.790 ( -0.000 0.000 0.000) 0.000 6.886 ( -0.000 0.000 0.000) 0.000 6.931 ( -0.000 0.000 0.000) 0.000 7.182 ( -0.000 0.000 0.000) 0.000 7.246 ( -0.000 0.000 0.000) 0.000 7.401 ( -0.000 0.000 0.000) 0.000 7.563 ( -0.000 0.000 0.000) 0.000 7.847 ( -0.000 0.000 -0.000) 0.000 7.908 ( -0.000 0.000 0.000) 0.000 8.185 ( -0.000 0.000 0.000) 0.000 8.375 ( -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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 0.824 ( 8.325 8.325 19.227) 22.546 0.893 ( 11.570 11.570 18.077) 24.383 1.573 ( 13.056 13.056 35.764) 40.249 2.284 ( -2.984 -2.984 -0.751) 4.286 2.368 ( -2.198 -2.198 -1.385) 3.403 2.434 ( 1.549 1.549 -0.339) 2.217 2.618 ( -2.280 -2.280 3.920) 5.076 2.660 ( -0.837 -0.837 -4.716) 4.863 2.811 ( -3.878 -3.878 -5.670) 7.889 2.944 ( 3.352 3.352 -2.992) 5.606 2.991 ( -0.429 -0.429 5.246) 5.281 3.201 ( 2.168 2.168 -7.941) 8.512 3.392 ( -0.608 -0.608 -9.788) 9.825 3.427 ( 0.764 0.764 -9.266) 9.329 3.910 ( -3.185 -3.185 -3.817) 5.905 4.003 ( -0.604 -0.604 1.525) 1.748 4.007 ( -0.584 -0.584 5.135) 5.201 4.045 ( -1.626 -1.626 5.704) 6.150 4.456 ( -2.636 -2.636 0.963) 3.850 4.466 ( -2.140 -2.140 -1.025) 3.196 4.790 ( 6.697 6.697 -6.709) 11.606 5.107 ( -2.306 -2.306 1.628) 3.646 5.251 ( 2.083 2.083 -0.204) 2.952 5.285 ( 2.822 2.822 2.056) 4.490 5.424 ( 2.061 2.061 3.720) 4.725 5.599 ( -3.928 -3.928 -0.323) 5.564 5.664 ( -1.189 -1.189 -0.298) 1.707 5.893 ( 3.200 3.200 -1.799) 4.870 6.213 ( -1.179 -1.179 -1.012) 1.951 6.242 ( 0.223 0.223 -2.821) 2.839 6.523 ( -1.052 -1.052 8.344) 8.476 6.590 ( 0.827 0.827 3.368) 3.565 6.720 ( 2.684 2.684 4.321) 5.751 6.780 ( 6.153 6.153 4.222) 9.672 7.102 ( 1.898 1.898 -0.677) 2.768 7.268 ( -0.141 -0.141 -0.955) 0.976 7.519 ( -0.424 -0.424 -7.252) 7.276 7.805 ( -1.750 -1.750 -4.516) 5.150 7.898 ( -0.240 -0.240 -0.352) 0.488 7.904 ( -0.568 -0.568 -1.095) 1.358 8.289 ( -1.466 -1.466 2.362) 3.142 8.532 ( -10.540 -10.540 3.536) 15.320 ======================= 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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.215 ( 5.280 9.774 17.364) 20.613 1.307 ( 6.569 12.960 14.237) 20.342 2.090 ( 2.489 6.178 6.819) 9.532 2.261 ( -0.688 -5.945 -1.858) 6.267 2.297 ( -1.238 -2.975 5.068) 6.006 2.481 ( 4.238 -0.784 4.706) 6.382 2.591 ( -0.096 0.733 2.070) 2.198 2.624 ( -4.179 0.628 -2.448) 4.883 2.717 ( -4.302 1.092 -0.058) 4.439 2.963 ( 3.486 3.153 0.848) 4.776 3.040 ( -1.331 -0.351 2.043) 2.463 3.125 ( 5.295 1.490 -7.648) 9.421 3.259 ( 2.123 0.733 -9.007) 9.283 3.387 ( -0.313 4.370 0.124) 4.383 3.786 ( -1.998 -3.128 -6.085) 7.127 3.946 ( 0.842 -7.189 -3.780) 8.166 4.026 ( -2.077 -2.145 0.453) 3.020 4.077 ( -2.124 -2.815 4.059) 5.377 4.412 ( -3.107 -2.745 -1.344) 4.359 4.445 ( -4.124 -0.095 0.187) 4.129 4.799 ( 2.703 2.947 -1.885) 4.421 5.104 ( -2.759 -1.288 1.415) 3.358 5.281 ( 2.844 1.130 1.112) 3.256 5.355 ( 1.203 2.219 1.957) 3.194 5.471 ( 1.930 -3.201 0.914) 3.848 5.528 ( -1.279 -2.525 1.504) 3.205 5.680 ( -6.106 0.990 1.238) 6.308 5.926 ( 2.424 2.836 0.275) 3.741 6.159 ( 2.563 -2.760 -3.068) 4.858 6.229 ( -1.491 3.311 -1.650) 3.988 6.628 ( 0.142 -1.259 8.087) 8.186 6.667 ( 1.116 3.236 3.324) 4.771 6.821 ( 1.996 3.263 3.392) 5.112 6.930 ( 4.518 4.671 3.868) 7.562 7.132 ( 1.142 3.147 0.157) 3.352 7.246 ( 0.520 0.017 -1.695) 1.773 7.411 ( 0.032 -0.160 -6.809) 6.811 7.699 ( -1.488 -3.175 -5.102) 6.191 7.875 ( 0.765 -1.195 -0.151) 1.427 7.905 ( -0.339 1.232 -0.404) 1.341 8.266 ( -0.027 -6.094 2.080) 6.439 8.422 ( -6.877 -4.909 -2.428) 8.792 ======================= 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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.569 ( 4.286 7.322 12.631) 15.216 1.614 ( 3.385 7.901 6.071) 10.523 2.052 ( -0.950 -7.840 -7.128) 10.639 2.094 ( -0.538 -6.084 -0.409) 6.121 2.288 ( 2.423 2.722 -3.973) 5.391 2.483 ( -4.375 -1.787 1.553) 4.974 2.592 ( -4.846 0.713 -2.501) 5.499 2.659 ( -0.551 -2.627 3.356) 4.297 2.876 ( 2.563 6.706 4.065) 8.250 2.977 ( 2.034 -0.770 -3.442) 4.071 3.080 ( 2.934 3.107 -2.604) 5.004 3.146 ( 3.788 3.519 -0.849) 5.239 3.230 ( 4.222 6.607 10.649) 13.224 3.498 ( -1.338 4.163 4.315) 6.144 3.659 ( -0.430 -5.018 -6.430) 8.168 3.704 ( 0.590 -10.328 -6.595) 12.268 3.983 ( -2.529 -2.697 -1.266) 3.908 4.081 ( -1.823 -1.394 0.948) 2.483 4.364 ( -3.849 -1.344 -0.871) 4.169 4.449 ( -4.858 1.260 -1.127) 5.143 4.819 ( 1.560 0.364 1.443) 2.156 5.104 ( -3.114 -0.856 0.638) 3.292 5.309 ( 3.667 0.249 1.176) 3.859 5.384 ( 2.513 -2.648 1.700) 4.027 5.433 ( -0.375 -0.216 0.052) 0.436 5.523 ( -0.927 -1.793 0.562) 2.095 5.712 ( -7.328 0.646 1.136) 7.444 5.978 ( -0.417 1.798 1.943) 2.680 6.077 ( 5.050 -1.685 -3.105) 6.163 6.266 ( -1.684 3.511 -0.692) 3.955 6.687 ( 1.315 -1.056 1.172) 2.054 6.764 ( 2.059 4.993 1.373) 5.573 6.888 ( 0.936 -0.130 2.214) 2.407 6.984 ( 3.929 -1.309 1.116) 4.289 7.175 ( 0.669 1.554 -0.320) 1.722 7.247 ( 1.223 1.825 -0.682) 2.300 7.354 ( 0.653 4.505 -3.091) 5.502 7.591 ( -1.538 -3.777 -2.370) 4.716 7.868 ( 1.272 -0.940 0.923) 1.831 7.915 ( 0.681 0.028 0.554) 0.878 8.194 ( -2.140 -4.441 -1.087) 5.048 8.345 ( -4.449 -0.225 -2.599) 5.157 ======================= 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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.527 ( 3.197 -10.197 -10.139) 14.731 1.677 ( 4.572 -10.164 -4.126) 11.884 1.975 ( -0.006 5.352 -0.501) 5.376 2.082 ( -0.317 5.007 5.371) 7.350 2.344 ( -1.472 2.890 2.394) 4.031 2.477 ( -1.441 -2.046 1.776) 3.069 2.564 ( -1.235 0.128 -4.103) 4.287 2.634 ( -1.889 -1.113 0.056) 2.193 2.916 ( -0.541 -4.056 -2.353) 4.720 2.994 ( 1.174 2.500 1.404) 3.098 3.081 ( 5.800 1.665 -3.138) 6.801 3.156 ( 3.813 -2.170 -2.726) 5.165 3.236 ( 2.792 -5.061 -2.295) 6.219 3.520 ( -0.925 -2.032 -0.715) 2.345 3.655 ( -1.947 5.425 4.754) 7.471 3.723 ( 1.403 5.532 10.820) 12.233 3.927 ( -2.105 0.369 -3.820) 4.377 4.070 ( -1.483 -0.506 -0.600) 1.678 4.355 ( -4.529 0.908 -0.061) 4.619 4.446 ( -4.788 0.928 -1.521) 5.109 4.852 ( 0.970 -1.005 3.828) 4.075 5.097 ( -3.347 -0.536 -0.213) 3.396 5.316 ( 3.632 -1.172 0.613) 3.866 5.366 ( 2.533 -1.548 1.261) 3.225 5.436 ( -0.217 -0.450 -0.161) 0.525 5.509 ( -0.106 -0.427 0.208) 0.487 5.719 ( -7.245 -1.058 0.186) 7.324 5.983 ( -1.351 -1.848 -0.987) 2.493 6.077 ( 5.413 2.876 1.820) 6.394 6.290 ( -2.234 0.728 -0.620) 2.430 6.622 ( 2.066 -1.167 -7.053) 7.442 6.794 ( 3.699 -1.397 -2.896) 4.901 6.891 ( -0.004 -1.173 0.916) 1.488 6.968 ( 3.713 -1.755 0.296) 4.118 7.170 ( 0.329 0.651 -1.707) 1.857 7.257 ( 1.515 0.809 0.122) 1.722 7.435 ( 0.493 2.515 3.361) 4.227 7.555 ( -1.791 2.084 0.871) 2.882 7.860 ( 1.660 -0.737 -0.012) 1.816 7.939 ( 0.985 -0.577 2.971) 3.183 8.115 ( -2.577 1.091 -6.091) 6.703 8.347 ( -4.438 2.232 0.111) 4.969 ======================= 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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.173 ( 5.439 -14.753 -12.555) 20.121 1.337 ( 6.035 -17.138 -12.309) 21.947 2.048 ( 1.244 -0.488 -5.589) 5.746 2.164 ( 2.814 -6.185 -8.503) 10.885 2.284 ( 0.942 -0.216 3.976) 4.091 2.477 ( 3.213 -0.356 0.827) 3.337 2.556 ( -0.050 1.224 -0.768) 1.445 2.654 ( -8.123 1.613 1.120) 8.357 2.748 ( -3.218 -3.310 -0.148) 4.619 2.979 ( 4.689 0.239 -0.219) 4.700 3.015 ( 2.405 -1.666 -2.482) 3.837 3.220 ( 1.363 2.914 7.005) 7.708 3.345 ( 1.580 5.541 6.206) 8.468 3.458 ( -1.530 -4.112 0.580) 4.426 3.783 ( -2.442 5.373 2.142) 6.279 3.888 ( -1.435 4.985 -5.370) 7.467 3.946 ( 1.475 3.852 5.985) 7.268 4.044 ( -0.331 -1.120 -1.666) 2.034 4.378 ( -5.213 2.666 -0.835) 5.915 4.436 ( -4.176 0.101 -0.467) 4.204 4.900 ( 0.620 -1.308 5.342) 5.535 5.086 ( -3.221 -0.373 -0.407) 3.268 5.303 ( 2.630 -1.633 0.870) 3.215 5.362 ( 0.793 -1.765 -0.028) 1.935 5.434 ( 1.574 1.867 0.193) 2.450 5.502 ( 1.759 -1.747 -0.047) 2.479 5.706 ( -5.871 -1.558 1.721) 6.313 5.950 ( 0.771 -1.254 -0.080) 1.475 6.153 ( 1.867 2.904 2.298) 4.147 6.272 ( -1.701 -1.144 -0.782) 2.194 6.496 ( 1.859 0.217 -8.482) 8.686 6.694 ( 2.711 -5.585 -2.359) 6.642 6.826 ( 4.041 -3.919 -4.027) 6.921 6.961 ( 1.669 -2.856 1.483) 3.625 7.155 ( 0.227 -0.708 -0.598) 0.954 7.254 ( 1.014 -0.602 -0.617) 1.330 7.505 ( -0.398 -0.199 6.211) 6.227 7.668 ( -1.574 8.109 1.676) 8.429 7.860 ( 1.281 1.109 -0.309) 1.722 7.948 ( -0.552 -2.659 1.186) 2.963 8.086 ( 0.712 7.926 -6.610) 10.345 8.377 ( -6.328 2.136 -1.358) 6.815 ======================= 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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 0.783 ( 9.835 -16.373 -10.507) 21.800 0.892 ( 9.307 -19.099 -12.981) 24.898 1.481 ( 15.301 -31.211 -18.527) 39.388 2.234 ( -2.488 7.820 1.863) 8.416 2.352 ( -0.648 2.281 0.988) 2.568 2.464 ( 0.156 -1.991 -0.037) 1.997 2.539 ( 2.583 1.060 -2.371) 3.663 2.708 ( -7.028 1.046 3.054) 7.734 2.814 ( -4.628 3.296 1.905) 5.992 2.949 ( 2.963 -0.722 -1.002) 3.210 3.018 ( 3.726 -0.556 2.321) 4.425 3.306 ( 1.430 -1.245 3.748) 4.201 3.478 ( -2.118 3.284 4.114) 5.674 3.533 ( -1.925 4.953 8.427) 9.962 3.854 ( -1.682 4.325 -3.669) 5.915 3.865 ( -2.438 2.921 -5.119) 6.378 3.992 ( 2.952 -1.509 -1.801) 3.773 4.013 ( 0.659 -1.136 0.419) 1.379 4.403 ( -4.131 3.036 -0.714) 5.176 4.448 ( -4.200 1.462 0.413) 4.467 4.968 ( 1.082 -0.234 5.607) 5.715 5.076 ( -2.750 -0.189 -0.338) 2.777 5.299 ( 0.870 -1.734 1.140) 2.251 5.315 ( -0.268 -3.360 0.176) 3.375 5.437 ( 2.105 -3.104 -1.461) 4.025 5.518 ( 2.442 5.392 1.327) 6.066 5.748 ( -2.932 -1.408 7.632) 8.296 5.942 ( 1.530 -1.076 0.867) 2.061 6.199 ( -2.762 1.244 -0.189) 3.035 6.269 ( 1.135 0.752 1.144) 1.778 6.407 ( 0.222 1.217 -5.198) 5.343 6.586 ( 1.393 -5.091 -2.150) 5.699 6.713 ( 6.787 -3.493 -3.219) 8.284 6.908 ( 3.090 -10.318 5.408) 12.052 7.135 ( 1.140 -1.566 0.076) 1.938 7.239 ( -1.220 2.554 -3.436) 4.452 7.598 ( -0.380 1.048 4.867) 4.993 7.769 ( -2.736 5.163 -2.268) 6.268 7.884 ( 1.100 2.612 0.189) 2.840 7.924 ( -0.993 -1.248 -0.017) 1.595 8.127 ( 4.285 11.075 -7.005) 13.787 8.345 ( -9.550 -1.125 -4.910) 10.797 ======================= 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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 0.459 ( 15.928 -15.928 0.000) 22.526 0.499 ( 17.537 -17.537 0.000) 24.802 0.861 ( 29.835 -29.835 0.000) 42.193 2.352 ( -5.107 5.107 -0.000) 7.223 2.385 ( -1.754 1.754 -0.000) 2.481 2.448 ( 0.672 -0.672 0.000) 0.950 2.508 ( 1.310 -1.310 0.000) 1.853 2.754 ( -1.879 1.879 -0.000) 2.657 2.846 ( -1.848 1.848 -0.000) 2.613 2.949 ( 0.794 -0.794 0.000) 1.123 3.006 ( 2.886 -2.886 0.000) 4.082 3.358 ( -3.325 3.325 -0.000) 4.702 3.571 ( -2.948 2.948 -0.000) 4.170 3.706 ( -3.136 3.136 -0.000) 4.435 3.754 ( 1.616 -1.616 0.000) 2.285 3.887 ( -2.433 2.433 -0.000) 3.441 3.951 ( 2.553 -2.553 0.000) 3.611 3.980 ( 1.592 -1.592 0.000) 2.252 4.444 ( -2.760 2.760 -0.000) 3.903 4.480 ( -2.539 2.539 -0.000) 3.591 5.026 ( 0.157 -0.157 0.000) 0.222 5.080 ( -1.801 1.801 -0.000) 2.547 5.252 ( 2.780 -2.780 0.000) 3.932 5.322 ( -0.610 0.610 -0.000) 0.862 5.386 ( 1.713 -1.713 0.000) 2.422 5.603 ( -3.402 3.402 -0.000) 4.811 5.858 ( -1.723 1.723 -0.000) 2.437 5.930 ( 1.822 -1.822 0.000) 2.576 6.218 ( -2.189 2.189 -0.000) 3.096 6.282 ( 0.480 -0.480 0.000) 0.678 6.387 ( -1.182 1.182 -0.000) 1.671 6.510 ( 1.320 -1.320 0.000) 1.867 6.648 ( 3.728 -3.728 0.000) 5.272 6.845 ( 7.887 -7.887 0.000) 11.154 7.113 ( 1.609 -1.609 0.000) 2.275 7.237 ( -3.023 3.023 -0.000) 4.275 7.647 ( -0.554 0.554 -0.000) 0.784 7.756 ( -1.251 1.251 -0.000) 1.769 7.911 ( 0.630 -0.630 0.000) 0.891 7.921 ( -1.003 1.003 -0.000) 1.418 8.198 ( -2.062 2.062 -0.000) 2.916 8.237 ( -1.423 1.423 -0.000) 2.012 ======================= 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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.544 ( 7.160 7.160 16.017) 18.949 1.576 ( 7.131 7.131 7.980) 12.860 2.113 ( -0.584 -0.584 -1.376) 1.605 2.120 ( -5.043 -5.043 -8.197) 10.865 2.355 ( 0.123 0.123 2.797) 2.802 2.421 ( -3.337 -3.337 -7.416) 8.790 2.529 ( -4.368 -4.368 -0.308) 6.185 2.672 ( -2.277 -2.277 1.502) 3.553 2.846 ( 7.028 7.028 7.725) 12.588 3.024 ( 2.016 2.016 -2.576) 3.842 3.064 ( 4.072 4.072 2.781) 6.396 3.123 ( 4.752 4.752 -4.129) 7.888 3.236 ( 5.435 5.435 3.783) 8.567 3.448 ( 0.853 0.853 6.753) 6.860 3.681 ( -2.604 -2.604 -3.207) 4.883 3.887 ( -4.384 -4.384 -8.365) 10.412 3.891 ( -3.783 -3.783 -5.449) 7.636 4.100 ( -2.721 -2.721 3.275) 5.053 4.352 ( -3.213 -3.213 -1.320) 4.732 4.380 ( -3.093 -3.093 -0.594) 4.415 4.830 ( 1.344 1.344 1.567) 2.463 5.086 ( -2.336 -2.336 0.988) 3.448 5.345 ( 1.991 1.991 2.174) 3.558 5.392 ( 0.990 0.990 0.795) 1.609 5.484 ( -2.579 -2.579 0.058) 3.647 5.521 ( -0.372 -0.372 1.444) 1.537 5.636 ( -3.497 -3.497 2.012) 5.340 5.955 ( -0.669 -0.669 1.691) 1.938 6.144 ( 2.191 2.191 -4.577) 5.527 6.209 ( 1.581 1.581 0.254) 2.250 6.714 ( 0.814 0.814 1.608) 1.978 6.731 ( 3.114 3.114 1.520) 4.659 6.900 ( 2.055 2.055 3.735) 4.733 7.034 ( 1.919 1.919 2.037) 3.393 7.162 ( 2.517 2.517 0.702) 3.628 7.233 ( 2.645 2.645 -2.463) 4.479 7.331 ( 0.705 0.705 -4.754) 4.857 7.607 ( -2.539 -2.539 -3.311) 4.885 7.888 ( 0.183 0.183 0.902) 0.939 7.917 ( 0.745 0.745 1.879) 2.154 8.256 ( -5.830 -5.830 -5.909) 10.144 8.269 ( -2.298 -2.298 -0.031) 3.250 ======================= Grid point 20 (14/59) ======================= q-point: (-0.62 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.672 ( 4.091 -1.579 -2.998) 5.312 1.820 ( 5.289 1.367 6.843) 8.756 1.949 ( -0.704 -1.955 -2.767) 3.460 2.058 ( -0.095 -1.674 -2.072) 2.666 2.279 ( -2.943 0.606 -3.233) 4.414 2.429 ( -3.815 1.199 -0.393) 4.018 2.504 ( -3.012 -1.340 5.762) 6.638 2.656 ( -2.984 -2.144 0.707) 3.741 2.961 ( 5.212 3.088 -0.974) 6.136 3.005 ( 6.263 1.343 -2.252) 6.790 3.099 ( 3.838 6.433 -3.958) 8.473 3.161 ( 3.324 5.014 -0.809) 6.070 3.427 ( 5.785 -3.435 1.556) 6.906 3.541 ( -0.151 -2.847 0.806) 2.963 3.601 ( -0.798 -4.569 0.600) 4.677 3.693 ( -0.332 0.818 6.356) 6.417 3.820 ( -8.820 3.039 -7.051) 11.694 4.092 ( -0.384 -3.166 1.804) 3.664 4.294 ( -4.313 -2.288 -0.629) 4.922 4.351 ( -6.086 -0.118 -0.755) 6.134 4.874 ( 1.108 0.096 3.003) 3.202 5.062 ( -3.319 -1.716 -0.181) 3.741 5.375 ( 2.708 -0.518 0.878) 2.894 5.409 ( -0.579 -0.063 -0.179) 0.609 5.456 ( 0.788 -2.232 1.452) 2.777 5.525 ( -0.106 -1.466 1.268) 1.941 5.639 ( -4.388 -0.755 2.488) 5.101 5.951 ( -4.958 -2.206 1.111) 5.539 6.131 ( 5.316 2.266 -1.403) 5.947 6.240 ( -0.638 2.119 -0.803) 2.354 6.682 ( 4.187 -0.047 -6.179) 7.464 6.794 ( 2.398 5.806 -1.989) 6.589 6.950 ( 2.438 -3.559 2.314) 4.895 7.042 ( 0.422 -0.998 1.305) 1.697 7.182 ( 4.549 0.294 -2.335) 5.121 7.260 ( 1.987 2.742 -0.472) 3.419 7.340 ( 0.035 7.824 -0.449) 7.837 7.550 ( -2.709 -3.387 1.411) 4.561 7.901 ( 1.127 -0.989 0.973) 1.787 7.963 ( 1.679 0.251 3.264) 3.679 8.086 ( -3.363 -3.462 -7.196) 8.664 8.250 ( -5.157 0.602 -1.184) 5.326 ======================= Grid point 21 (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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.459 ( 6.846 -12.382 -8.377) 16.443 1.665 ( 7.526 -13.935 -8.785) 18.111 1.942 ( -2.588 6.096 -2.043) 6.930 2.190 ( 3.034 4.828 7.061) 9.076 2.315 ( -7.372 4.053 0.930) 8.464 2.411 ( -5.641 -0.580 -0.841) 5.733 2.599 ( 1.778 -1.465 5.239) 5.723 2.641 ( 2.779 -0.770 1.846) 3.424 2.849 ( 4.688 -10.759 -9.665) 15.204 3.015 ( 3.034 1.959 -0.468) 3.642 3.104 ( 2.069 -3.692 -4.415) 6.116 3.193 ( 5.389 3.121 -0.026) 6.228 3.276 ( 0.684 5.344 0.155) 5.390 3.515 ( 0.492 -4.066 1.637) 4.410 3.683 ( -2.623 3.338 3.451) 5.470 3.751 ( -9.082 4.771 -5.888) 11.829 3.911 ( 2.859 5.029 8.029) 9.896 4.070 ( 0.680 -2.350 0.771) 2.565 4.273 ( -5.521 0.440 -0.698) 5.582 4.346 ( -7.131 0.330 -0.392) 7.150 4.915 ( 0.553 -0.363 2.982) 3.054 5.040 ( -3.689 -0.442 -0.467) 3.744 5.369 ( 2.469 -1.248 -0.145) 2.770 5.394 ( 0.425 -1.533 0.473) 1.660 5.439 ( 0.369 -0.909 -0.252) 1.013 5.536 ( -0.943 -0.447 1.284) 1.654 5.672 ( -0.549 -1.969 5.071) 5.468 5.944 ( -3.782 -1.006 1.273) 4.115 6.151 ( 2.394 1.900 -0.827) 3.166 6.239 ( -2.057 1.137 -2.119) 3.164 6.567 ( 6.385 -1.393 -7.361) 9.843 6.818 ( 4.990 0.486 -2.795) 5.740 6.892 ( 0.857 -1.536 -1.912) 2.598 7.036 ( 3.579 -4.136 1.618) 5.704 7.148 ( 0.286 0.614 -1.807) 1.930 7.290 ( 2.668 0.665 0.129) 2.753 7.476 ( -1.126 6.420 2.497) 6.980 7.557 ( -2.582 -0.121 4.363) 5.072 7.880 ( 1.834 -0.674 -1.468) 2.444 7.956 ( -3.241 -1.275 -5.018) 6.108 8.025 ( 2.676 2.820 0.729) 3.955 8.253 ( -7.077 1.511 -1.257) 7.345 ======================= Grid point 22 (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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.155 ( 10.789 -14.795 -6.209) 19.335 1.304 ( 11.786 -17.252 -8.844) 22.688 2.005 ( 0.796 0.518 -3.076) 3.219 2.168 ( 9.709 -13.040 -2.825) 16.501 2.339 ( 0.714 -1.045 1.965) 2.337 2.461 ( -10.258 8.992 0.111) 13.642 2.513 ( 2.320 -4.748 -3.522) 6.350 2.611 ( 2.538 -1.816 0.444) 3.152 2.753 ( -1.209 0.333 3.877) 4.075 3.010 ( 2.633 -1.880 -1.539) 3.583 3.056 ( 1.602 0.881 1.901) 2.638 3.298 ( -1.348 5.895 1.262) 6.178 3.380 ( -2.330 6.140 0.950) 6.636 3.483 ( 0.997 -2.922 3.301) 4.520 3.736 ( -6.482 6.393 -5.467) 10.620 3.779 ( -1.946 2.649 1.236) 3.512 4.036 ( 2.034 0.714 2.722) 3.472 4.053 ( 2.069 -1.189 0.611) 2.463 4.283 ( -5.476 3.016 -0.888) 6.314 4.350 ( -6.831 1.300 -0.319) 6.961 4.954 ( -0.546 1.127 2.080) 2.428 5.035 ( -3.180 0.033 -0.157) 3.184 5.344 ( 1.938 -1.829 0.067) 2.666 5.364 ( 0.795 -2.916 -0.176) 3.027 5.451 ( 1.680 3.164 -0.544) 3.623 5.524 ( -1.720 -2.381 -0.129) 2.940 5.742 ( 1.165 -1.478 8.096) 8.312 5.955 ( -0.907 -0.221 1.128) 1.464 6.142 ( -2.262 1.156 -2.995) 3.927 6.240 ( -1.892 2.711 -1.101) 3.484 6.456 ( 5.845 -2.352 -4.111) 7.523 6.725 ( 4.576 -7.439 -0.974) 8.788 6.875 ( 8.692 0.063 -1.717) 8.860 7.002 ( -1.773 -2.980 2.728) 4.412 7.146 ( -0.896 0.785 -0.421) 1.264 7.249 ( 2.696 -3.857 -2.642) 5.397 7.574 ( -0.498 1.710 4.371) 4.720 7.662 ( -2.663 4.940 2.060) 5.978 7.862 ( 0.718 2.440 -2.263) 3.405 7.890 ( -2.880 1.328 -3.750) 4.911 8.077 ( 4.186 4.705 -0.870) 6.358 8.235 ( -8.651 -1.424 -1.742) 8.939 ======================= Grid point 23 (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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 0.894 ( 14.686 -14.686 0.000) 20.769 0.984 ( 16.683 -16.683 0.000) 23.594 1.668 ( 26.411 -26.411 0.000) 37.351 2.182 ( -6.259 6.259 -0.000) 8.852 2.351 ( -0.386 0.386 -0.000) 0.546 2.467 ( 0.673 -0.673 0.000) 0.951 2.570 ( 3.053 -3.053 0.000) 4.318 2.608 ( -9.175 9.175 -0.000) 12.975 2.785 ( -0.977 0.977 -0.000) 1.381 2.984 ( 1.584 -1.584 0.000) 2.239 3.073 ( 1.311 -1.311 0.000) 1.854 3.338 ( 0.095 -0.095 0.000) 0.134 3.464 ( -4.422 4.422 -0.000) 6.253 3.549 ( -4.612 4.612 -0.000) 6.523 3.756 ( -3.595 3.595 -0.000) 5.083 3.818 ( -2.078 2.078 -0.000) 2.938 4.030 ( 1.821 -1.821 0.000) 2.576 4.034 ( 2.967 -2.967 0.000) 4.196 4.336 ( -4.628 4.628 -0.000) 6.546 4.385 ( -4.044 4.044 -0.000) 5.719 4.999 ( -1.876 1.876 -0.000) 2.653 5.038 ( -1.299 1.299 -0.000) 1.836 5.323 ( 2.191 -2.191 0.000) 3.099 5.324 ( 1.184 -1.184 0.000) 1.674 5.461 ( 2.604 -2.604 0.000) 3.682 5.514 ( -2.555 2.555 -0.000) 3.613 5.815 ( -0.647 0.647 -0.000) 0.915 5.961 ( 0.277 -0.277 0.000) 0.392 6.138 ( -2.800 2.800 -0.000) 3.960 6.272 ( -2.089 2.089 -0.000) 2.955 6.390 ( 2.568 -2.568 0.000) 3.632 6.618 ( 5.591 -5.591 0.000) 7.907 6.806 ( 7.256 -7.256 0.000) 10.261 7.038 ( 1.815 -1.815 0.000) 2.567 7.148 ( 0.359 -0.359 0.000) 0.507 7.152 ( 0.587 -0.587 0.000) 0.830 7.629 ( -0.703 0.703 -0.000) 0.994 7.713 ( -1.905 1.905 -0.000) 2.695 7.882 ( -1.624 1.624 -0.000) 2.297 7.894 ( -2.266 2.266 -0.000) 3.204 8.141 ( -1.442 1.442 -0.000) 2.039 8.185 ( -2.078 2.078 -0.000) 2.938 ======================= Grid point 28 (18/59) ======================= q-point: (-0.62 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.666 ( 0.547 0.547 -4.176) 4.247 1.746 ( -2.673 -2.673 -6.688) 7.682 2.005 ( -0.683 -0.683 -3.932) 4.049 2.070 ( -1.209 -1.209 -2.791) 3.273 2.190 ( 2.865 2.865 7.136) 8.206 2.397 ( -2.698 -2.698 2.091) 4.351 2.627 ( 0.792 0.792 9.212) 9.279 2.644 ( -1.016 -1.016 2.522) 2.903 2.977 ( 2.918 2.918 -4.755) 6.296 3.042 ( 2.297 2.297 -3.249) 4.595 3.103 ( 5.504 5.504 -2.733) 8.250 3.202 ( 3.432 3.432 -1.448) 5.065 3.417 ( -4.190 -4.190 -10.405) 11.974 3.471 ( -2.534 -2.534 -7.040) 7.899 3.589 ( -1.147 -1.147 3.066) 3.469 3.644 ( -1.512 -1.512 5.231) 5.651 3.895 ( 4.105 4.105 8.552) 10.337 4.104 ( -0.920 -0.920 0.810) 1.533 4.232 ( -3.570 -3.570 -0.021) 5.049 4.273 ( -3.591 -3.591 -0.288) 5.087 4.926 ( 0.441 0.441 2.499) 2.576 5.011 ( -2.348 -2.348 -0.862) 3.431 5.394 ( 0.128 0.128 -0.572) 0.600 5.407 ( 0.052 0.052 0.589) 0.594 5.466 ( -1.106 -1.106 0.592) 1.672 5.510 ( -2.320 -2.320 0.169) 3.286 5.706 ( 1.719 1.719 6.829) 7.249 5.908 ( -3.826 -3.826 2.584) 5.997 6.159 ( 1.667 1.667 -1.983) 3.081 6.209 ( -0.039 -0.039 -3.155) 3.156 6.659 ( 4.996 4.996 -6.124) 9.350 6.777 ( 2.679 2.679 -4.516) 5.894 7.006 ( -0.777 -0.777 0.854) 1.391 7.010 ( -1.389 -1.389 -0.911) 2.165 7.250 ( 2.198 2.198 -0.294) 3.122 7.262 ( 3.154 3.154 -2.638) 5.182 7.373 ( 3.062 3.062 4.322) 6.118 7.555 ( -3.405 -3.405 4.714) 6.738 7.911 ( -0.622 -0.622 -1.000) 1.331 7.927 ( -0.851 -0.851 -8.249) 8.336 8.044 ( 0.772 0.772 3.484) 3.650 8.173 ( -2.300 -2.300 -1.463) 3.567 ======================= Grid point 30 (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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.492 ( 9.850 -11.697 -3.839) 15.767 1.665 ( 5.387 -7.837 -4.862) 10.681 1.861 ( -1.551 1.458 -2.876) 3.578 2.128 ( -13.496 11.204 -2.548) 17.724 2.342 ( 3.218 0.748 5.663) 6.556 2.398 ( -1.423 -2.621 2.855) 4.129 2.686 ( 3.772 -1.093 3.542) 5.288 2.742 ( 0.562 0.160 5.610) 5.641 2.837 ( 12.251 -13.205 -7.803) 19.631 3.032 ( -2.502 1.957 -1.805) 3.653 3.078 ( 4.540 -2.122 -1.967) 5.384 3.214 ( 0.398 -0.212 -2.271) 2.315 3.260 ( 0.008 7.706 -2.176) 8.008 3.437 ( -13.514 6.628 -5.630) 16.071 3.623 ( 3.490 -2.539 2.658) 5.068 3.722 ( -2.270 2.614 3.738) 5.094 4.039 ( 2.930 3.293 3.911) 5.893 4.092 ( 0.926 -1.192 0.282) 1.536 4.198 ( -3.974 -1.207 -0.018) 4.154 4.240 ( -6.245 -0.157 -0.773) 6.295 4.948 ( 0.395 -0.593 0.913) 1.158 4.988 ( -2.673 0.348 -0.241) 2.706 5.388 ( 1.746 -0.520 -0.029) 1.822 5.414 ( 0.354 -1.044 0.608) 1.259 5.440 ( 0.797 -0.712 -0.476) 1.170 5.496 ( -4.007 -0.452 0.007) 4.032 5.817 ( 4.340 -1.443 7.543) 8.821 5.927 ( -3.231 -0.335 3.508) 4.781 6.119 ( 0.440 -0.052 -4.667) 4.688 6.167 ( -2.601 2.044 -3.568) 4.866 6.609 ( 9.010 -3.208 -3.055) 10.040 6.801 ( -2.611 8.729 -2.731) 9.511 6.906 ( 4.720 -7.366 -0.743) 8.780 7.055 ( -4.473 2.720 0.576) 5.267 7.173 ( 7.567 -6.153 -1.333) 9.844 7.316 ( 0.526 2.297 -0.870) 2.512 7.515 ( -0.041 5.035 5.410) 7.391 7.582 ( -3.659 -1.492 4.511) 5.997 7.829 ( 0.372 1.831 -6.071) 6.351 7.859 ( -1.621 -0.710 -3.926) 4.306 8.088 ( 2.180 0.624 1.567) 2.756 8.149 ( -4.613 -0.177 -0.439) 4.638 ======================= Grid point 31 (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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.285 ( 12.869 -12.869 0.000) 18.199 1.435 ( 14.887 -14.887 0.000) 21.053 1.932 ( -7.131 7.131 -0.000) 10.085 2.283 ( -12.243 12.243 -0.000) 17.314 2.352 ( 11.661 -11.661 0.000) 16.491 2.372 ( 0.809 -0.809 0.000) 1.144 2.535 ( 9.729 -9.729 0.000) 13.759 2.680 ( 4.625 -4.625 0.000) 6.540 2.786 ( 0.669 -0.669 0.000) 0.946 3.021 ( 0.342 -0.342 0.000) 0.483 3.076 ( -0.517 0.517 -0.000) 0.731 3.244 ( -4.803 4.803 -0.000) 6.793 3.334 ( -4.507 4.507 -0.000) 6.374 3.508 ( -5.907 5.907 -0.000) 8.353 3.606 ( -0.546 0.546 -0.000) 0.772 3.778 ( -1.171 1.171 -0.000) 1.656 4.075 ( 1.199 -1.199 0.000) 1.695 4.093 ( 1.090 -1.090 0.000) 1.542 4.207 ( -3.685 3.685 -0.000) 5.211 4.261 ( -4.332 4.332 -0.000) 6.126 4.955 ( -0.760 0.760 -0.000) 1.075 5.000 ( -1.469 1.469 -0.000) 2.077 5.372 ( 1.887 -1.887 0.000) 2.668 5.381 ( 2.031 -2.031 0.000) 2.873 5.462 ( -1.299 1.299 -0.000) 1.837 5.490 ( -0.693 0.693 -0.000) 0.980 5.852 ( 3.019 -3.019 0.000) 4.270 5.957 ( -0.398 0.398 -0.000) 0.563 6.079 ( -1.219 1.219 -0.000) 1.724 6.184 ( -3.680 3.680 -0.000) 5.205 6.516 ( 5.892 -5.892 0.000) 8.333 6.796 ( 6.664 -6.664 0.000) 9.424 6.909 ( -6.790 6.790 -0.000) 9.603 7.037 ( 8.146 -8.146 0.000) 11.520 7.114 ( -2.406 2.406 -0.000) 3.403 7.288 ( 4.245 -4.245 0.000) 6.003 7.609 ( -0.785 0.785 -0.000) 1.111 7.635 ( -3.585 3.585 -0.000) 5.070 7.812 ( -2.348 2.348 -0.000) 3.320 7.832 ( -1.882 1.882 -0.000) 2.662 8.120 ( -0.296 0.296 -0.000) 0.418 8.134 ( -1.287 1.287 -0.000) 1.821 ======================= Grid point 39 (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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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 ( 8.394 -8.394 0.000) 11.871 1.604 ( -8.394 8.394 -0.000) 11.871 1.917 ( 11.923 -11.923 0.000) 16.861 1.917 ( -11.923 11.923 -0.000) 16.861 2.408 ( 1.026 -1.026 0.000) 1.451 2.408 ( -1.026 1.026 -0.000) 1.451 2.782 ( 2.115 -2.115 0.000) 2.991 2.782 ( -2.115 2.115 -0.000) 2.991 2.933 ( 7.738 -7.738 0.000) 10.944 2.933 ( -7.738 7.738 -0.000) 10.944 3.161 ( 8.149 -8.149 0.000) 11.525 3.161 ( -8.149 8.149 -0.000) 11.525 3.237 ( 0.250 -0.250 0.000) 0.353 3.237 ( -0.250 0.250 -0.000) 0.353 3.710 ( 3.947 -3.947 0.000) 5.582 3.710 ( -3.947 3.947 -0.000) 5.582 4.097 ( 0.575 -0.575 0.000) 0.813 4.097 ( -0.575 0.575 -0.000) 0.813 4.173 ( 1.292 -1.292 0.000) 1.828 4.173 ( -1.292 1.292 -0.000) 1.828 4.961 ( 1.017 -1.017 0.000) 1.439 4.961 ( -1.017 1.017 -0.000) 1.439 5.417 ( 0.874 -0.874 0.000) 1.236 5.417 ( -0.874 0.874 -0.000) 1.236 5.449 ( 1.487 -1.487 0.000) 2.104 5.449 ( -1.487 1.487 -0.000) 2.104 5.933 ( 1.782 -1.782 0.000) 2.520 5.933 ( -1.782 1.782 -0.000) 2.520 6.089 ( 2.290 -2.290 0.000) 3.238 6.089 ( -2.290 2.290 -0.000) 3.238 6.706 ( 7.242 -7.242 0.000) 10.242 6.706 ( -7.242 7.242 -0.000) 10.242 6.978 ( 5.823 -5.823 0.000) 8.235 6.978 ( -5.823 5.823 -0.000) 8.235 7.269 ( 5.920 -5.920 0.000) 8.371 7.269 ( -5.920 5.920 -0.000) 8.371 7.583 ( 0.563 -0.563 0.000) 0.796 7.583 ( -0.563 0.563 -0.000) 0.796 7.790 ( 0.658 -0.658 0.000) 0.930 7.790 ( -0.658 0.658 -0.000) 0.930 8.116 ( 0.088 -0.088 0.000) 0.125 8.116 ( -0.088 0.088 -0.000) 0.125 ======================= Grid point 78 (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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.108 ( 11.058 11.058 13.280) 20.517 1.253 ( 13.232 13.232 13.426) 23.031 2.001 ( 12.958 12.958 16.449) 24.625 2.181 ( -2.723 -2.723 2.722) 4.716 2.307 ( -1.820 -1.820 -3.862) 4.641 2.498 ( 3.887 3.887 2.903) 6.216 2.567 ( -6.451 -6.451 -1.887) 9.317 2.591 ( 0.610 0.610 1.341) 1.595 2.703 ( -2.547 -2.547 -5.245) 6.363 3.005 ( 1.640 1.640 2.261) 3.239 3.018 ( 1.661 1.661 -2.193) 3.213 3.296 ( 3.708 3.708 -4.300) 6.781 3.375 ( -0.444 -0.444 -5.660) 5.695 3.402 ( -2.267 -2.267 -4.606) 5.611 3.804 ( -4.177 -4.177 -2.662) 6.479 3.928 ( -4.856 -4.856 7.962) 10.515 3.998 ( 0.295 0.295 -2.363) 2.400 4.026 ( -0.092 -0.092 -1.621) 1.627 4.356 ( -4.220 -4.220 1.536) 6.162 4.383 ( -3.660 -3.660 -0.547) 5.204 4.900 ( 1.532 1.532 -5.508) 5.918 5.053 ( -1.623 -1.623 0.985) 2.498 5.311 ( 2.284 2.284 -0.072) 3.231 5.349 ( 1.651 1.651 1.705) 2.892 5.499 ( 2.467 2.467 1.330) 3.734 5.503 ( -2.569 -2.569 -0.797) 3.719 5.623 ( -1.112 -1.112 -4.149) 4.437 5.943 ( -0.021 -0.021 -0.611) 0.612 6.188 ( -0.630 -0.630 1.316) 1.589 6.252 ( 0.067 0.067 -2.305) 2.307 6.517 ( 1.427 1.427 8.063) 8.312 6.664 ( 4.471 4.471 2.482) 6.793 6.839 ( 5.713 5.713 2.045) 8.334 6.945 ( 3.858 3.858 1.719) 5.721 7.149 ( 0.970 0.970 0.124) 1.378 7.257 ( 0.144 0.144 0.848) 0.872 7.504 ( -0.646 -0.646 -6.668) 6.730 7.715 ( -4.252 -4.252 -2.147) 6.385 7.890 ( -0.246 -0.246 -0.236) 0.421 7.909 ( 0.424 0.424 -0.473) 0.763 8.229 ( -2.671 -2.671 2.317) 4.432 8.274 ( -7.175 -7.175 4.986) 11.306 ======================= Grid point 79 (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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.454 ( 7.501 10.256 13.490) 18.532 1.601 ( 8.743 12.193 8.422) 17.206 2.064 ( -1.457 -6.082 1.503) 6.432 2.163 ( -0.670 -5.609 -8.065) 9.846 2.309 ( -1.374 1.574 3.143) 3.774 2.459 ( -4.162 -3.098 -3.708) 6.377 2.523 ( -4.293 -1.571 -2.767) 5.343 2.617 ( -1.239 -1.151 -0.308) 1.719 2.844 ( 8.984 12.227 12.211) 19.477 3.036 ( 3.076 1.010 1.788) 3.698 3.079 ( 1.559 6.198 3.860) 7.466 3.218 ( 7.816 -1.872 -3.824) 8.900 3.305 ( 2.700 -1.205 -3.928) 4.916 3.420 ( -3.313 5.311 1.321) 6.397 3.686 ( -3.983 -4.658 -4.131) 7.391 3.866 ( 3.226 -8.194 -7.870) 11.810 3.953 ( -2.358 -5.435 5.271) 7.930 4.005 ( -5.077 2.106 -2.648) 6.101 4.308 ( -4.609 -3.501 -0.044) 5.788 4.357 ( -7.473 -0.468 0.428) 7.500 4.863 ( 2.242 1.214 -2.618) 3.654 5.050 ( -2.927 -0.795 0.766) 3.128 5.348 ( 3.197 1.758 0.683) 3.712 5.391 ( 1.005 0.786 1.590) 2.039 5.442 ( 0.743 -2.450 -0.997) 2.748 5.521 ( 1.095 -0.154 -0.671) 1.294 5.604 ( -5.167 1.448 -0.243) 5.372 5.931 ( -3.603 -0.722 -0.085) 3.676 6.180 ( 3.995 -1.619 -0.604) 4.353 6.245 ( -1.859 1.962 -0.394) 2.731 6.654 ( 3.901 1.432 7.370) 8.461 6.774 ( 3.790 6.331 2.036) 7.655 6.922 ( 5.132 2.578 0.027) 5.743 7.001 ( 1.267 -0.826 2.294) 2.748 7.173 ( 0.711 0.969 1.526) 1.942 7.280 ( 2.407 1.814 0.008) 3.013 7.416 ( -0.464 1.471 -5.035) 5.266 7.601 ( -3.179 -6.070 -2.866) 7.427 7.882 ( 1.703 -0.096 0.141) 1.712 7.925 ( -0.311 1.993 -0.676) 2.128 8.155 ( -0.534 -7.855 2.389) 8.227 8.275 ( -8.368 -0.572 -0.194) 8.390 ======================= Grid point 80 (24/59) ======================= q-point: (-0.62 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.715 ( 7.135 0.000 0.000) 7.135 1.738 ( 4.726 0.000 -0.000) 4.726 1.989 ( 0.972 0.000 0.000) 0.972 2.038 ( 0.367 -0.000 0.000) 0.367 2.332 ( 0.162 0.000 0.000) 0.162 2.395 ( -5.579 0.000 -0.000) 5.579 2.485 ( -7.893 0.000 0.000) 7.893 2.615 ( -4.594 0.000 0.000) 4.594 3.006 ( 8.099 0.000 0.000) 8.099 3.022 ( 6.482 -0.000 -0.000) 6.482 3.192 ( 5.971 0.000 -0.000) 5.971 3.218 ( 3.072 0.000 0.000) 3.072 3.354 ( 3.075 -0.000 -0.000) 3.075 3.506 ( -2.619 0.000 0.000) 2.619 3.571 ( -0.833 -0.000 -0.000) 0.833 3.656 ( 2.914 0.000 0.000) 2.914 3.951 ( -1.006 0.000 0.000) 1.006 4.001 ( -6.797 0.000 0.000) 6.797 4.281 ( -5.461 0.000 0.000) 5.461 4.359 ( -8.241 0.000 0.000) 8.241 4.854 ( 2.730 0.000 0.000) 2.730 5.050 ( -3.470 0.000 0.000) 3.470 5.366 ( 3.422 -0.000 0.000) 3.422 5.403 ( 2.661 0.000 0.000) 2.661 5.429 ( -0.600 0.000 0.000) 0.600 5.505 ( 0.382 0.000 0.000) 0.382 5.618 ( -5.371 0.000 0.000) 5.371 5.924 ( -6.197 0.000 0.000) 6.197 6.160 ( 5.589 0.000 0.000) 5.589 6.260 ( -1.919 0.000 0.000) 1.919 6.727 ( 4.904 0.000 0.000) 4.904 6.885 ( 5.090 -0.000 -0.000) 5.090 6.887 ( 1.702 0.000 0.000) 1.702 7.008 ( 1.694 0.000 0.000) 1.694 7.206 ( 2.019 0.000 0.000) 2.019 7.278 ( 2.239 0.000 0.000) 2.239 7.420 ( 0.496 0.000 0.000) 0.496 7.510 ( -3.753 0.000 0.000) 3.753 7.888 ( 2.011 0.000 0.000) 2.011 7.930 ( 1.234 0.000 0.000) 1.234 8.115 ( -3.173 0.000 0.000) 3.173 8.263 ( -6.768 0.000 0.000) 6.768 ======================= Grid point 85 (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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 0.610 ( 21.730 -0.000 0.000) 21.730 0.706 ( 23.884 -0.000 0.000) 23.884 1.216 ( 40.794 -0.000 0.000) 40.794 2.274 ( -9.457 0.000 -0.000) 9.457 2.365 ( -2.967 0.000 -0.000) 2.967 2.457 ( 2.481 -0.000 0.000) 2.481 2.497 ( -0.492 0.000 -0.000) 0.492 2.820 ( 2.590 -0.000 0.000) 2.590 2.846 ( -0.586 0.000 -0.000) 0.586 2.905 ( -1.950 0.000 -0.000) 1.950 3.002 ( -2.581 0.000 -0.000) 2.581 3.331 ( 0.788 -0.000 0.000) 0.788 3.525 ( -6.018 0.000 -0.000) 6.018 3.637 ( -10.136 0.000 -0.000) 10.136 3.798 ( 1.761 -0.000 0.000) 1.761 3.863 ( -3.161 0.000 -0.000) 3.161 3.937 ( 2.974 -0.000 0.000) 2.974 4.011 ( 1.986 -0.000 0.000) 1.986 4.430 ( -2.752 0.000 -0.000) 2.752 4.490 ( -1.476 0.000 -0.000) 1.476 5.002 ( -0.891 0.000 -0.000) 0.891 5.093 ( 0.419 -0.000 0.000) 0.419 5.296 ( 3.480 -0.000 0.000) 3.480 5.350 ( 1.769 -0.000 0.000) 1.769 5.454 ( 5.063 -0.000 0.000) 5.063 5.469 ( -8.299 0.000 -0.000) 8.299 5.843 ( -2.729 0.000 -0.000) 2.729 5.938 ( 1.239 -0.000 0.000) 1.239 6.220 ( -0.676 0.000 -0.000) 0.676 6.290 ( -1.826 0.000 -0.000) 1.826 6.369 ( -2.337 0.000 -0.000) 2.337 6.580 ( 6.053 -0.000 0.000) 6.053 6.592 ( 3.190 -0.000 0.000) 3.190 6.978 ( 12.642 -0.000 0.000) 12.642 7.120 ( 1.211 -0.000 0.000) 1.211 7.199 ( -4.816 0.000 -0.000) 4.816 7.638 ( -1.116 0.000 -0.000) 1.116 7.729 ( -3.766 0.000 -0.000) 3.766 7.877 ( -3.894 0.000 -0.000) 3.894 7.927 ( 0.731 -0.000 0.000) 0.731 8.026 ( -5.394 0.000 -0.000) 5.394 8.380 ( 1.789 -0.000 0.000) 1.789 ======================= Grid point 88 (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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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 ( 6.351 6.351 12.208) 15.156 1.770 ( 5.739 5.739 -0.642) 8.141 2.023 ( -1.081 -1.081 -8.372) 8.510 2.068 ( -1.286 -1.286 1.209) 2.184 2.320 ( -3.938 -3.938 -6.186) 8.323 2.346 ( -3.884 -3.884 7.056) 8.942 2.420 ( -0.332 -0.332 -4.074) 4.101 2.572 ( -4.103 -4.103 1.809) 6.078 3.060 ( 6.514 6.514 0.186) 9.214 3.123 ( 4.247 4.247 0.369) 6.017 3.195 ( 5.261 5.261 -0.376) 7.450 3.234 ( 2.976 2.976 -3.790) 5.664 3.389 ( 3.788 3.788 9.730) 11.107 3.430 ( -2.286 -2.286 5.352) 6.252 3.597 ( -1.630 -1.630 -0.259) 2.320 3.789 ( -2.310 -2.310 -10.756) 11.242 3.826 ( -0.506 -0.506 -7.374) 7.409 3.992 ( -4.908 -4.908 6.829) 9.737 4.246 ( -3.677 -3.677 -0.886) 5.275 4.273 ( -4.004 -4.004 0.612) 5.695 4.879 ( 2.131 2.131 0.030) 3.014 5.020 ( -2.405 -2.405 0.293) 3.413 5.397 ( 1.358 1.358 0.819) 2.088 5.411 ( 0.584 0.584 -0.621) 1.033 5.436 ( -0.863 -0.863 1.011) 1.585 5.505 ( -2.111 -2.111 -0.262) 2.996 5.590 ( 2.097 2.097 1.128) 3.172 5.864 ( -4.905 -4.905 0.231) 6.940 6.208 ( 1.607 1.607 -1.782) 2.889 6.237 ( 0.369 0.369 0.878) 1.022 6.786 ( 3.873 3.873 1.759) 5.753 6.847 ( 4.411 4.411 -0.238) 6.243 6.968 ( 2.116 2.116 -0.931) 3.134 7.016 ( -2.344 -2.344 1.191) 3.522 7.226 ( 2.551 2.551 2.211) 4.231 7.325 ( 2.788 2.788 -0.287) 3.953 7.357 ( 1.021 1.021 -2.608) 2.981 7.506 ( -4.652 -4.652 -1.793) 6.818 7.905 ( 1.018 1.018 0.211) 1.455 7.939 ( 0.639 0.639 1.963) 2.161 8.118 ( -3.267 -3.267 -3.374) 5.721 8.187 ( -3.363 -3.363 0.739) 4.813 ======================= Grid point 89 (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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.690 ( 7.339 -7.128 -9.088) 13.684 1.827 ( 1.115 -2.357 -3.186) 4.117 1.995 ( 3.978 -0.568 -4.577) 6.091 2.100 ( 1.281 4.810 7.270) 8.811 2.238 ( -5.103 4.299 -2.589) 7.157 2.331 ( -7.613 -1.741 0.333) 7.817 2.497 ( 1.040 0.965 8.290) 8.411 2.572 ( -3.974 -1.422 4.090) 5.878 3.075 ( 5.437 -0.429 -5.466) 7.722 3.104 ( 6.274 0.005 -3.437) 7.154 3.218 ( 4.493 0.734 -4.663) 6.516 3.284 ( 3.846 6.101 0.333) 7.219 3.339 ( 3.658 -12.614 -4.578) 13.908 3.457 ( -4.086 -5.716 2.892) 7.597 3.587 ( -0.781 1.793 2.057) 2.838 3.727 ( -7.114 9.411 -6.541) 13.490 3.859 ( 4.117 6.158 5.945) 9.498 4.010 ( -3.394 -5.248 5.900) 8.595 4.211 ( -3.583 0.744 -0.446) 3.687 4.248 ( -6.327 -0.531 -0.069) 6.350 4.908 ( 2.812 0.054 1.312) 3.104 4.998 ( -3.388 -0.248 -0.263) 3.408 5.399 ( 1.300 -0.513 -0.281) 1.425 5.407 ( 0.483 0.057 -1.122) 1.223 5.440 ( 0.517 -0.800 0.941) 1.339 5.490 ( -3.400 0.201 0.422) 3.432 5.640 ( 5.109 -1.122 3.489) 6.287 5.836 ( -7.287 -0.087 1.883) 7.527 6.205 ( 2.119 1.156 -1.399) 2.790 6.238 ( -0.947 -0.348 -0.848) 1.318 6.765 ( 7.176 -1.792 -5.725) 9.353 6.899 ( -0.196 3.403 -2.537) 4.249 6.934 ( 3.493 -2.792 -0.897) 4.561 7.024 ( -1.505 -0.011 1.746) 2.305 7.232 ( 5.505 -3.469 -2.340) 6.915 7.326 ( 3.155 1.660 0.490) 3.598 7.422 ( -2.797 3.161 0.990) 4.336 7.457 ( -4.520 0.550 2.503) 5.196 7.913 ( 1.688 -0.210 -0.247) 1.719 7.951 ( -0.824 -2.600 0.245) 2.738 8.069 ( 0.913 3.838 -1.801) 4.337 8.165 ( -6.331 -0.596 -0.359) 6.369 ======================= Grid point 90 (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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.421 ( 10.741 -10.741 -9.082) 17.699 1.616 ( 11.772 -11.772 -9.607) 19.221 1.979 ( -5.848 5.848 -3.009) 8.800 2.257 ( -3.522 3.522 6.141) 7.907 2.286 ( 2.231 -2.231 1.856) 3.660 2.347 ( -6.617 6.617 -2.287) 9.633 2.596 ( 1.365 -1.365 5.553) 5.879 2.658 ( -1.107 1.107 6.638) 6.820 2.805 ( 14.214 -14.214 -15.028) 25.098 3.060 ( 2.510 -2.510 -0.815) 3.642 3.064 ( 1.768 -1.768 -2.340) 3.424 3.280 ( -3.037 3.037 -2.087) 4.775 3.355 ( -1.375 1.375 0.193) 1.954 3.437 ( 3.384 -3.384 5.304) 7.144 3.694 ( -3.307 3.307 4.884) 6.761 3.734 ( -8.622 8.622 -8.692) 14.974 4.016 ( 0.892 -0.892 4.509) 4.682 4.025 ( 0.046 -0.046 4.653) 4.653 4.235 ( -3.821 3.821 -1.652) 5.651 4.270 ( -3.996 3.996 0.300) 5.659 4.923 ( 0.728 -0.728 2.126) 2.363 5.006 ( -1.753 1.753 -0.458) 2.521 5.375 ( 1.919 -1.919 -0.307) 2.731 5.386 ( 1.094 -1.094 -0.713) 1.704 5.457 ( -0.753 0.753 0.662) 1.254 5.502 ( -1.748 1.748 -0.608) 2.546 5.668 ( 3.930 -3.930 6.766) 8.756 5.898 ( -2.879 2.879 2.447) 4.750 6.179 ( 0.039 -0.039 -3.270) 3.270 6.229 ( -1.397 1.397 -0.951) 2.193 6.618 ( 5.282 -5.282 -6.647) 9.999 6.821 ( 6.056 -6.056 -1.354) 8.671 6.939 ( -3.667 3.667 -2.922) 5.952 7.016 ( 5.061 -5.061 1.073) 7.237 7.155 ( 0.719 -0.719 -2.214) 2.436 7.313 ( 2.919 -2.919 -0.769) 4.198 7.482 ( -0.938 0.938 5.775) 5.925 7.569 ( -5.956 5.956 2.266) 8.722 7.896 ( 0.535 -0.535 -1.580) 1.752 7.909 ( -0.225 0.225 -2.128) 2.152 8.133 ( -2.927 2.927 -1.121) 4.289 8.148 ( -2.756 2.756 -1.241) 4.090 ======================= Grid point 92 (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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 0.970 ( 18.975 -7.729 0.000) 20.489 1.091 ( 21.607 -7.340 0.000) 22.819 1.827 ( 28.743 -10.493 0.000) 30.598 2.135 ( -5.444 1.547 -0.000) 5.659 2.344 ( 0.830 -0.340 0.000) 0.897 2.488 ( 0.769 -0.626 0.000) 0.992 2.503 ( -1.746 -1.909 0.000) 2.587 2.695 ( -3.910 11.540 -0.000) 12.184 2.810 ( 0.231 3.070 -0.000) 3.079 2.946 ( 0.046 -4.481 0.000) 4.482 3.009 ( -3.548 -6.742 0.000) 7.619 3.362 ( -2.004 3.609 -0.000) 4.128 3.413 ( -5.540 0.857 -0.000) 5.606 3.491 ( -6.030 -0.800 -0.000) 6.082 3.764 ( -3.712 2.320 -0.000) 4.377 3.801 ( -2.296 1.558 -0.000) 2.775 4.020 ( 2.975 -2.177 0.000) 3.687 4.031 ( -0.019 -1.264 0.000) 1.264 4.351 ( -3.020 4.525 -0.000) 5.441 4.438 ( -0.653 4.992 -0.000) 5.035 4.982 ( -1.178 0.971 -0.000) 1.526 5.084 ( 0.688 3.049 -0.000) 3.126 5.326 ( 0.781 -0.912 0.000) 1.201 5.363 ( 3.449 0.908 0.000) 3.566 5.414 ( -1.669 -1.956 0.000) 2.571 5.540 ( 3.906 -0.060 0.000) 3.906 5.801 ( -2.031 -0.251 -0.000) 2.046 5.959 ( 0.763 -0.805 0.000) 1.109 6.181 ( -0.878 5.334 -0.000) 5.405 6.244 ( -3.079 -0.098 -0.000) 3.080 6.358 ( -0.370 -3.400 0.000) 3.420 6.669 ( 5.942 -3.254 0.000) 6.775 6.732 ( 3.969 -6.691 0.000) 7.780 7.081 ( -3.280 2.213 -0.000) 3.957 7.154 ( 3.581 -0.216 0.000) 3.587 7.169 ( 5.134 -2.021 0.000) 5.518 7.608 ( -2.752 0.860 -0.000) 2.883 7.685 ( -3.058 -1.921 -0.000) 3.612 7.821 ( -6.209 -1.044 -0.000) 6.296 7.897 ( -1.570 2.050 -0.000) 2.582 8.022 ( 0.125 -2.616 0.000) 2.619 8.333 ( -0.093 6.544 -0.000) 6.544 ======================= Grid point 93 (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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 0.974 ( 19.176 -0.000 8.449) 20.955 1.121 ( 20.921 -0.000 10.509) 23.412 1.834 ( 27.934 -0.000 11.634) 30.259 2.136 ( -6.126 0.000 -1.306) 6.264 2.325 ( -0.222 0.000 -2.251) 2.262 2.475 ( -2.438 0.000 -0.259) 2.452 2.516 ( 2.555 -0.000 2.812) 3.799 2.780 ( -0.195 0.000 -4.261) 4.266 2.823 ( -3.525 0.000 -3.948) 5.292 2.906 ( -3.125 0.000 1.728) 3.571 2.946 ( 0.083 -0.000 2.852) 2.853 3.325 ( -1.018 0.000 -6.825) 6.901 3.419 ( -7.178 0.000 -3.544) 8.005 3.468 ( -2.491 0.000 -0.389) 2.522 3.796 ( -5.038 0.000 2.287) 5.533 3.839 ( -2.757 0.000 2.644) 3.820 4.001 ( 0.041 0.000 -2.356) 2.356 4.013 ( 1.965 -0.000 0.896) 2.160 4.399 ( -3.133 0.000 1.628) 3.531 4.469 ( -0.492 0.000 -0.680) 0.839 4.968 ( 0.244 0.000 -3.390) 3.399 5.108 ( 0.892 -0.000 0.247) 0.926 5.308 ( -0.198 0.000 -1.548) 1.561 5.372 ( 2.629 -0.000 -0.823) 2.755 5.412 ( -1.201 0.000 1.264) 1.744 5.502 ( 5.278 -0.000 -3.223) 6.185 5.779 ( -0.735 0.000 -2.134) 2.257 5.941 ( 0.813 -0.000 -0.860) 1.183 6.189 ( -2.401 0.000 -3.456) 4.208 6.266 ( 0.174 -0.000 1.585) 1.594 6.376 ( -1.924 0.000 5.916) 6.221 6.643 ( 3.681 -0.000 1.519) 3.982 6.728 ( 6.513 -0.000 4.343) 7.828 7.008 ( 4.114 -0.000 -6.411) 7.617 7.146 ( 0.979 -0.000 0.293) 1.022 7.223 ( 0.575 -0.000 3.343) 3.392 7.590 ( -0.305 0.000 -4.619) 4.629 7.680 ( -8.842 0.000 1.689) 9.001 7.830 ( -3.047 0.000 2.063) 3.679 7.947 ( -0.498 -0.000 3.686) 3.720 8.002 ( -1.771 0.000 1.047) 2.057 8.399 ( -2.100 0.000 1.968) 2.879 ======================= Grid point 98 (31/59) ======================= q-point: (-0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.695 ( -0.575 -0.575 -5.951) 6.006 1.695 ( 0.575 0.575 -5.951) 6.006 2.016 ( -0.641 -0.641 -5.455) 5.530 2.016 ( 0.641 0.641 -5.455) 5.530 2.301 ( -3.887 -3.887 5.918) 8.077 2.301 ( 3.887 3.887 5.918) 8.077 2.629 ( -0.014 -0.014 7.705) 7.705 2.629 ( 0.014 0.014 7.705) 7.705 3.046 ( -1.359 -1.359 -5.571) 5.893 3.046 ( 1.359 1.359 -5.571) 5.893 3.252 ( -3.798 -3.798 -4.501) 7.008 3.252 ( 3.798 3.798 -4.501) 7.008 3.351 ( -2.813 -2.813 -5.948) 7.156 3.351 ( 2.813 2.813 -5.948) 7.156 3.615 ( -1.124 -1.124 4.019) 4.322 3.615 ( 1.124 1.124 4.019) 4.322 4.031 ( -4.628 -4.628 4.924) 8.191 4.031 ( 4.628 4.628 4.924) 8.191 4.187 ( -1.447 -1.447 -0.477) 2.101 4.187 ( 1.447 1.447 -0.477) 2.101 4.957 ( -1.460 -1.460 0.353) 2.094 4.957 ( 1.460 1.460 0.353) 2.094 5.406 ( -0.459 -0.459 0.186) 0.676 5.406 ( 0.459 0.459 0.186) 0.676 5.457 ( -0.920 -0.920 -0.108) 1.306 5.457 ( 0.920 0.920 -0.108) 1.306 5.792 ( -3.707 -3.707 5.391) 7.520 5.792 ( 3.707 3.707 5.391) 7.520 6.193 ( -0.886 -0.886 -3.232) 3.466 6.193 ( 0.886 0.886 -3.232) 3.466 6.786 ( -2.181 -2.181 -4.988) 5.864 6.786 ( 2.181 2.181 -4.988) 5.864 6.987 ( -0.035 -0.035 -0.341) 0.345 6.987 ( 0.035 0.035 -0.341) 0.345 7.298 ( -0.197 -0.197 -1.621) 1.645 7.298 ( 0.197 0.197 -1.621) 1.645 7.457 ( -3.153 -3.153 4.789) 6.544 7.457 ( 3.153 3.153 4.789) 6.544 7.907 ( -0.359 -0.359 -3.656) 3.691 7.907 ( 0.359 0.359 -3.656) 3.691 8.098 ( -2.662 -2.662 0.624) 3.816 8.098 ( 2.662 2.662 0.624) 3.816 ======================= Grid point 101 (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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.331 ( 15.376 -8.377 0.000) 17.509 1.496 ( 17.805 -9.385 0.000) 20.127 1.908 ( -6.765 4.717 -0.000) 8.247 2.274 ( -4.413 2.486 -0.000) 5.065 2.352 ( -3.563 3.426 -0.000) 4.943 2.431 ( 4.479 0.437 0.000) 4.501 2.616 ( 19.078 -7.506 0.000) 20.501 2.627 ( -0.004 -4.836 0.000) 4.836 2.777 ( -1.886 0.346 -0.000) 1.917 3.005 ( -0.101 -3.627 0.000) 3.629 3.044 ( -2.175 -2.881 0.000) 3.610 3.204 ( -7.142 1.199 -0.000) 7.242 3.275 ( -8.516 3.060 -0.000) 9.049 3.529 ( 0.746 2.304 -0.000) 2.422 3.629 ( -2.567 4.818 -0.000) 5.460 3.770 ( -1.011 1.201 -0.000) 1.570 4.033 ( -2.354 -2.628 0.000) 3.528 4.071 ( 0.546 -1.045 0.000) 1.179 4.262 ( 0.679 4.540 -0.000) 4.590 4.336 ( -0.360 7.584 -0.000) 7.593 4.961 ( 0.688 0.878 -0.000) 1.116 5.035 ( 0.062 4.086 -0.000) 4.087 5.365 ( 1.388 -1.465 0.000) 2.019 5.414 ( -1.157 -0.607 -0.000) 1.306 5.421 ( 4.421 -0.792 0.000) 4.491 5.552 ( 1.242 3.536 -0.000) 3.748 5.826 ( 1.201 -4.110 0.000) 4.281 5.979 ( 1.250 0.978 0.000) 1.587 6.089 ( -1.891 2.868 -0.000) 3.435 6.181 ( -3.107 2.542 -0.000) 4.015 6.464 ( 2.475 -8.227 0.000) 8.591 6.768 ( -7.531 -4.623 -0.000) 8.837 6.847 ( 7.053 -2.419 0.000) 7.457 7.067 ( 1.878 -3.915 0.000) 4.342 7.131 ( 0.250 3.413 -0.000) 3.422 7.281 ( 0.671 -2.773 0.000) 2.853 7.556 ( -3.570 -1.143 -0.000) 3.748 7.668 ( -1.747 3.819 -0.000) 4.199 7.754 ( -2.248 -2.853 0.000) 3.632 7.859 ( 0.357 2.590 -0.000) 2.614 8.066 ( 0.963 -2.429 0.000) 2.613 8.224 ( -1.513 6.478 -0.000) 6.652 ======================= Grid point 102 (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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.275 ( 17.416 -4.486 5.530) 18.815 1.447 ( 19.049 -5.027 7.465) 21.068 1.960 ( -5.112 1.660 0.745) 5.426 2.191 ( 1.677 -4.421 -1.635) 5.003 2.421 ( 4.968 1.820 -3.194) 6.180 2.445 ( -0.172 -0.286 2.855) 2.874 2.556 ( 4.489 -1.642 -0.285) 4.788 2.644 ( 0.154 5.226 0.722) 5.278 2.791 ( 2.589 3.196 0.126) 4.116 2.941 ( -3.967 -7.187 0.532) 8.227 2.998 ( 1.645 -4.657 3.736) 6.193 3.205 ( -10.312 1.084 -2.860) 10.756 3.299 ( -8.025 1.253 -2.290) 8.439 3.516 ( 4.697 -0.897 -0.877) 4.861 3.723 ( -3.725 2.365 1.617) 4.699 3.797 ( -0.007 3.097 1.752) 3.558 3.978 ( -2.949 -0.789 -3.916) 4.966 4.054 ( 1.411 -1.125 -0.460) 1.862 4.329 ( -1.490 3.727 1.112) 4.165 4.427 ( -0.951 4.516 0.012) 4.615 4.963 ( 0.729 1.208 -2.305) 2.703 5.091 ( 0.459 3.377 0.034) 3.408 5.337 ( 1.899 -2.289 -0.471) 3.012 5.401 ( 1.953 0.138 -0.538) 2.030 5.426 ( 2.095 -0.049 0.768) 2.232 5.569 ( 2.586 0.062 -3.312) 4.202 5.754 ( 0.344 1.097 -2.516) 2.766 5.967 ( 1.040 -1.251 -0.520) 1.708 6.146 ( -2.753 1.415 -1.622) 3.495 6.229 ( -2.827 1.663 3.117) 4.525 6.401 ( 1.620 -4.047 5.335) 6.889 6.705 ( -1.647 -5.102 2.576) 5.948 6.839 ( 6.493 -1.181 2.034) 6.906 7.023 ( 0.038 -1.213 -2.011) 2.349 7.152 ( -0.111 0.596 -0.700) 0.926 7.254 ( 0.285 -1.763 0.634) 1.895 7.522 ( -7.715 0.480 -2.508) 8.126 7.645 ( 2.805 -0.051 -4.554) 5.349 7.794 ( -3.231 -1.410 6.453) 7.353 7.917 ( -0.128 1.814 3.922) 4.323 8.025 ( 1.488 -1.308 -1.955) 2.783 8.319 ( -3.335 4.781 1.391) 5.993 ======================= Grid point 103 (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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.358 ( 15.709 -0.000 9.807) 18.519 1.539 ( 16.437 -0.000 9.191) 18.832 1.977 ( -5.405 0.000 -0.021) 5.405 2.142 ( -5.487 0.000 -2.262) 5.935 2.411 ( 4.017 -0.000 -1.718) 4.369 2.448 ( 7.677 -0.000 1.599) 7.842 2.519 ( -4.145 0.000 -1.555) 4.427 2.703 ( -2.757 0.000 -2.323) 3.605 2.882 ( 8.844 -0.000 5.675) 10.508 2.899 ( -0.051 -0.000 6.596) 6.596 3.007 ( 0.645 -0.000 1.910) 2.016 3.158 ( -7.733 0.000 -4.349) 8.872 3.245 ( -4.073 0.000 -4.570) 6.122 3.510 ( 2.110 -0.000 0.856) 2.277 3.727 ( -3.987 0.000 -2.659) 4.793 3.839 ( -3.161 0.000 -3.695) 4.863 3.919 ( 0.835 -0.000 -1.587) 1.793 4.049 ( -0.437 -0.000 1.833) 1.884 4.381 ( -2.462 0.000 1.492) 2.879 4.459 ( -1.041 0.000 0.525) 1.166 4.918 ( 1.187 0.000 -4.978) 5.118 5.122 ( 0.660 -0.000 0.365) 0.754 5.302 ( 2.264 -0.000 -1.282) 2.602 5.381 ( 2.516 -0.000 -2.817) 3.777 5.432 ( 1.260 -0.000 0.368) 1.312 5.513 ( 1.733 -0.000 -1.306) 2.170 5.781 ( 1.578 -0.000 0.496) 1.654 5.949 ( 0.527 -0.000 0.850) 1.001 6.094 ( -2.659 0.000 -4.017) 4.817 6.286 ( -2.305 0.000 2.384) 3.316 6.490 ( 2.076 -0.000 8.913) 9.152 6.715 ( 0.391 -0.000 3.723) 3.744 6.869 ( 5.446 -0.000 3.234) 6.334 6.970 ( 0.938 -0.000 -3.516) 3.639 7.154 ( -0.766 0.000 0.554) 0.945 7.244 ( -0.977 0.000 0.028) 0.977 7.487 ( -7.376 0.000 -3.552) 8.187 7.590 ( 0.503 0.000 -2.742) 2.788 7.839 ( 0.121 -0.000 1.688) 1.693 7.976 ( 0.436 0.000 -2.960) 2.992 8.026 ( -0.718 -0.000 8.005) 8.037 8.375 ( -3.929 0.000 1.069) 4.072 ======================= Grid point 108 (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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.621 ( 8.222 -5.008 0.000) 9.627 1.621 ( -5.008 8.222 -0.000) 9.627 1.954 ( 13.651 -8.697 0.000) 16.186 1.954 ( -8.697 13.651 -0.000) 16.186 2.406 ( -0.254 -1.186 0.000) 1.213 2.406 ( -1.186 -0.254 0.000) 1.213 2.719 ( -2.436 -4.659 0.000) 5.258 2.719 ( -4.659 -2.436 0.000) 5.258 2.953 ( 2.849 -2.883 0.000) 4.053 2.953 ( -2.883 2.849 0.000) 4.053 3.104 ( 1.297 -5.729 0.000) 5.874 3.104 ( -5.729 1.297 0.000) 5.874 3.294 ( 10.083 -4.456 0.000) 11.024 3.294 ( -4.456 10.083 -0.000) 11.024 3.696 ( 1.737 -2.118 0.000) 2.739 3.696 ( -2.118 1.737 0.000) 2.739 4.062 ( -1.102 -1.476 0.000) 1.842 4.062 ( -1.476 -1.102 0.000) 1.842 4.252 ( 4.165 3.239 0.000) 5.277 4.252 ( 3.239 4.165 0.000) 5.277 4.982 ( 2.087 0.963 0.000) 2.298 4.982 ( 0.963 2.087 0.000) 2.298 5.398 ( 0.041 -0.496 0.000) 0.498 5.398 ( -0.496 0.041 0.000) 0.498 5.496 ( 3.551 0.650 0.000) 3.610 5.496 ( 0.650 3.551 0.000) 3.610 5.921 ( 0.078 -1.359 0.000) 1.361 5.921 ( -1.359 0.078 0.000) 1.361 6.101 ( 1.466 -0.463 0.000) 1.538 6.101 ( -0.463 1.466 0.000) 1.538 6.633 ( -1.418 -6.845 0.000) 6.990 6.633 ( -6.845 -1.418 0.000) 6.990 7.002 ( 5.952 -4.131 0.000) 7.245 7.002 ( -4.131 5.952 -0.000) 7.245 7.232 ( 2.412 -6.839 0.000) 7.252 7.232 ( -6.839 2.412 -0.000) 7.252 7.572 ( -0.700 -1.235 0.000) 1.420 7.572 ( -1.235 -0.700 0.000) 1.420 7.812 ( 2.139 1.280 0.000) 2.493 7.812 ( 1.280 2.139 0.000) 2.493 8.126 ( 1.590 -0.699 0.000) 1.737 8.126 ( -0.699 1.590 0.000) 1.737 ======================= Grid point 110 (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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.559 ( 12.545 -4.471 2.771) 13.603 1.730 ( 5.862 0.894 4.119) 7.220 1.889 ( 6.228 -1.567 2.309) 6.825 2.168 ( -8.117 9.646 0.649) 12.623 2.274 ( -3.055 -1.177 -7.054) 7.777 2.435 ( -0.829 0.593 0.278) 1.057 2.631 ( 0.051 -4.251 0.881) 4.342 2.693 ( -3.811 -2.397 -3.684) 5.817 2.869 ( 3.611 -3.458 2.782) 5.721 2.970 ( -4.255 -4.786 -0.178) 6.406 3.036 ( -2.935 -1.159 1.156) 3.361 3.162 ( -5.190 -0.766 0.091) 5.247 3.235 ( 10.924 -4.919 5.661) 13.251 3.522 ( -4.107 9.634 3.275) 10.973 3.631 ( 1.842 0.571 -0.974) 2.160 3.745 ( -0.070 4.409 -1.488) 4.654 3.967 ( -1.192 -1.931 -6.105) 6.513 4.084 ( 0.151 -1.385 1.527) 2.067 4.283 ( 2.344 3.011 -0.265) 3.826 4.338 ( -0.003 5.645 0.398) 5.659 4.969 ( 2.092 0.893 -2.553) 3.419 5.044 ( 1.162 4.102 0.742) 4.327 5.386 ( 1.541 -0.560 -0.010) 1.639 5.411 ( 0.278 0.450 0.149) 0.549 5.479 ( 3.986 -0.545 -0.702) 4.084 5.556 ( 0.197 3.443 -0.387) 3.471 5.786 ( 1.558 -2.188 -6.979) 7.478 5.971 ( -0.422 1.892 -0.389) 1.977 6.106 ( -0.777 -1.177 2.511) 2.880 6.168 ( -2.504 1.225 3.258) 4.288 6.506 ( 0.831 -6.674 2.273) 7.099 6.683 ( -6.843 -1.587 4.592) 8.392 6.953 ( 5.825 -2.977 0.817) 6.592 7.054 ( -2.943 -0.230 0.868) 3.077 7.153 ( 1.925 -2.965 -0.731) 3.610 7.245 ( -5.146 -1.111 0.783) 5.323 7.433 ( -4.742 -1.313 -7.338) 8.835 7.654 ( 1.218 2.683 -1.294) 3.218 7.808 ( 1.830 -1.005 5.915) 6.273 7.903 ( 1.688 1.963 2.860) 3.858 8.071 ( 1.770 -2.051 -2.429) 3.639 8.198 ( -3.047 4.639 1.715) 5.809 ======================= Grid point 111 (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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.576 ( 11.836 -1.493 4.902) 12.898 1.769 ( 10.420 -3.619 3.332) 11.523 1.930 ( 1.475 1.502 1.868) 2.814 2.079 ( -4.569 -1.666 -5.084) 7.035 2.338 ( -5.442 3.964 -3.806) 7.734 2.460 ( -1.651 1.613 2.190) 3.182 2.582 ( -0.457 -0.176 -2.235) 2.288 2.636 ( 1.338 -0.731 1.784) 2.347 2.901 ( -4.042 -4.659 2.747) 6.752 2.933 ( -0.684 2.410 3.031) 3.932 3.025 ( -6.862 -1.668 -1.125) 7.151 3.096 ( -3.959 -5.213 0.072) 6.547 3.294 ( 12.436 -2.121 7.161) 14.506 3.531 ( 1.058 -0.332 -1.765) 2.084 3.687 ( -0.396 1.503 -3.479) 3.811 3.814 ( -0.841 0.240 -6.264) 6.325 3.879 ( -0.253 7.543 0.873) 7.598 4.069 ( 0.954 -2.895 1.265) 3.300 4.334 ( -0.136 2.830 1.352) 3.139 4.410 ( -1.755 3.492 0.460) 3.935 4.930 ( 1.477 0.712 -4.551) 4.838 5.108 ( 1.533 3.398 0.416) 3.750 5.358 ( 2.099 -2.061 -1.713) 3.404 5.417 ( 1.367 0.465 -0.044) 1.444 5.462 ( 2.980 -0.885 -1.596) 3.494 5.547 ( 2.346 -0.433 -2.355) 3.352 5.746 ( 1.216 5.385 -1.433) 5.704 5.984 ( 0.512 -1.859 1.903) 2.709 6.070 ( -2.724 -1.964 -3.410) 4.786 6.223 ( -4.518 0.390 3.064) 5.473 6.539 ( 2.906 -0.904 8.154) 8.704 6.711 ( -4.037 -2.731 4.092) 6.363 6.942 ( 4.629 -0.528 0.813) 4.729 7.022 ( 1.746 -4.113 -0.436) 4.489 7.126 ( -2.679 0.228 -0.525) 2.739 7.232 ( -2.413 -1.515 0.580) 2.907 7.350 ( -9.629 -0.386 -2.816) 10.040 7.625 ( 3.187 1.462 -4.602) 5.786 7.877 ( 3.291 -1.648 2.720) 4.577 7.971 ( -0.927 0.060 1.357) 1.644 8.032 ( 2.496 1.192 3.064) 4.128 8.289 ( -3.779 3.470 2.134) 5.557 ======================= Grid point 112 (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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.618 ( 4.202 -0.000 0.773) 4.272 1.703 ( -1.703 0.000 -7.386) 7.580 1.975 ( 4.976 -0.000 3.691) 6.195 2.076 ( 4.505 -0.000 3.538) 5.728 2.264 ( -6.864 0.000 -4.810) 8.381 2.514 ( 0.244 -0.000 2.847) 2.858 2.603 ( 1.402 -0.000 0.136) 1.408 2.659 ( 1.664 -0.000 2.931) 3.370 2.900 ( -4.191 0.000 -1.586) 4.481 2.963 ( -3.154 0.000 0.617) 3.214 3.003 ( -3.947 0.000 0.771) 4.022 3.070 ( -4.160 0.000 3.100) 5.188 3.342 ( 3.460 -0.000 -1.765) 3.884 3.523 ( 3.843 -0.000 1.623) 4.172 3.620 ( -1.561 0.000 -5.110) 5.343 3.695 ( 2.516 -0.000 -4.723) 5.352 3.993 ( 4.538 -0.000 1.936) 4.934 4.068 ( -0.819 0.000 2.666) 2.789 4.379 ( -0.345 0.000 1.242) 1.289 4.453 ( -2.364 0.000 2.201) 3.230 4.863 ( 1.141 0.000 -5.080) 5.206 5.138 ( 1.287 -0.000 -0.144) 1.295 5.303 ( 1.051 -0.000 -2.421) 2.640 5.397 ( 5.283 -0.000 -2.790) 5.975 5.435 ( -0.671 0.000 0.119) 0.681 5.537 ( 2.823 -0.000 -0.120) 2.826 5.798 ( 0.238 -0.000 -0.847) 0.880 5.967 ( -2.497 0.000 0.815) 2.627 6.026 ( 0.850 -0.000 -0.825) 1.185 6.262 ( -5.095 0.000 1.710) 5.375 6.643 ( 3.124 -0.000 5.792) 6.580 6.739 ( -3.407 0.000 2.520) 4.238 6.944 ( 2.700 -0.000 -4.045) 4.863 6.954 ( 1.967 -0.000 -0.344) 1.996 7.142 ( -2.666 0.000 2.524) 3.671 7.232 ( -1.208 0.000 0.644) 1.369 7.326 ( -9.183 0.000 -0.123) 9.184 7.592 ( 2.932 -0.000 -1.188) 3.164 7.871 ( 2.597 -0.000 -0.727) 2.697 7.934 ( 0.061 0.000 -2.781) 2.782 8.151 ( 2.681 -0.000 7.212) 7.694 8.342 ( -2.496 0.000 1.909) 3.142 ======================= Grid point 118 (39/59) ======================= q-point: ( 0.62 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.682 ( 1.888 1.888 -0.605) 2.737 1.845 ( 3.377 3.377 3.357) 5.837 2.017 ( -2.172 -2.172 -8.716) 9.241 2.036 ( 1.144 1.144 2.196) 2.728 2.226 ( 3.779 3.779 5.193) 7.452 2.426 ( -1.096 -1.096 -0.600) 1.662 2.574 ( -2.451 -2.451 -3.872) 5.197 2.660 ( -0.361 -0.361 2.322) 2.377 2.892 ( -3.570 -3.570 5.799) 7.688 2.928 ( -5.385 -5.385 2.724) 8.088 2.966 ( -3.242 -3.242 -2.251) 5.107 3.095 ( -4.213 -4.213 -0.892) 6.025 3.483 ( -0.150 -0.150 -3.391) 3.397 3.541 ( 4.932 4.932 8.125) 10.708 3.686 ( 3.739 3.739 5.781) 7.835 3.727 ( 3.955 3.955 -3.906) 6.822 3.832 ( -0.006 -0.006 -10.159) 10.159 4.109 ( -0.606 -0.606 2.056) 2.228 4.320 ( 2.277 2.277 0.554) 3.268 4.352 ( 1.685 1.685 0.646) 2.469 4.938 ( 1.204 1.204 -4.684) 4.984 5.091 ( 3.204 3.204 0.708) 4.586 5.397 ( 0.112 0.112 -0.995) 1.007 5.410 ( 0.116 0.116 -0.791) 0.808 5.503 ( 1.608 1.608 -1.034) 2.498 5.568 ( 1.991 1.991 -0.663) 2.893 5.715 ( 2.161 2.161 -4.948) 5.816 5.987 ( 1.307 1.307 1.678) 2.497 6.077 ( -4.119 -4.119 -1.575) 6.035 6.183 ( -2.048 -2.048 2.631) 3.913 6.573 ( -0.370 -0.370 7.158) 7.177 6.693 ( -2.482 -2.482 4.410) 5.637 7.018 ( -0.372 -0.372 -0.633) 0.823 7.033 ( -0.026 -0.026 2.233) 2.233 7.136 ( -5.302 -5.302 1.400) 7.627 7.194 ( -1.392 -1.392 -1.316) 2.368 7.284 ( -2.954 -2.954 -3.725) 5.597 7.633 ( 2.152 2.152 -4.205) 5.191 7.936 ( 0.988 0.988 -1.161) 1.817 7.949 ( 0.825 0.825 6.737) 6.837 8.055 ( 1.080 1.080 0.493) 1.606 8.217 ( 0.821 0.821 3.341) 3.537 ======================= Grid point 120 (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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.630 ( -1.939 -1.113 -7.487) 7.814 1.685 ( -4.808 -4.438 -14.417) 15.833 2.059 ( 6.084 1.252 5.071) 8.019 2.106 ( 1.726 3.926 4.998) 6.586 2.285 ( 5.559 -5.448 0.594) 7.806 2.461 ( -4.012 6.880 2.642) 8.391 2.561 ( 1.030 1.141 2.056) 2.568 2.693 ( -0.179 0.141 1.885) 1.898 2.872 ( -2.972 -2.406 -3.723) 5.337 2.911 ( -2.581 -2.179 4.596) 5.703 2.968 ( -4.844 -2.607 5.742) 7.952 3.034 ( -4.957 -3.401 2.251) 6.420 3.325 ( -5.274 -3.339 -14.137) 15.454 3.560 ( 0.175 0.482 -8.137) 8.153 3.688 ( 4.966 -0.534 -0.979) 5.090 3.771 ( 10.395 0.247 5.155) 11.606 3.938 ( -0.897 8.906 5.698) 10.611 4.118 ( 2.283 -1.794 1.517) 3.276 4.365 ( 1.360 1.879 1.788) 2.929 4.403 ( -1.141 2.358 1.904) 3.239 4.877 ( 0.990 0.344 -5.349) 5.451 5.138 ( 2.467 3.030 -0.572) 3.949 5.342 ( 0.663 -2.901 -2.744) 4.048 5.405 ( -2.124 0.484 -1.332) 2.553 5.498 ( 5.703 -0.549 -1.109) 5.836 5.572 ( 3.099 1.869 -1.630) 3.970 5.735 ( 0.832 5.855 -1.823) 6.189 5.973 ( -4.414 -4.816 -2.546) 7.011 6.044 ( 1.513 -0.209 3.858) 4.150 6.185 ( -5.036 -0.964 1.589) 5.368 6.677 ( 2.002 0.861 5.245) 5.680 6.712 ( -1.552 -0.844 1.646) 2.415 6.961 ( 0.835 -0.999 -4.610) 4.791 7.011 ( -1.551 -4.228 -3.148) 5.495 7.113 ( -1.873 -1.837 4.530) 5.235 7.172 ( -7.212 -0.209 0.080) 7.216 7.260 ( -1.405 -1.228 3.260) 3.757 7.617 ( 2.136 1.406 -1.176) 2.815 7.908 ( 1.273 -0.295 -2.301) 2.646 7.939 ( -0.354 -0.852 -2.714) 2.866 8.192 ( 5.000 1.958 9.304) 10.742 8.291 ( -1.212 2.654 3.274) 4.385 ======================= Grid point 121 (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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.426 ( -7.510 0.000 -16.821) 18.422 1.464 ( -8.845 0.000 -13.303) 15.975 2.113 ( -2.678 0.000 0.755) 2.782 2.218 ( 9.003 -0.000 3.636) 9.710 2.268 ( 5.825 -0.000 6.229) 8.528 2.549 ( 0.959 -0.000 -0.589) 1.126 2.596 ( 0.901 -0.000 1.638) 1.869 2.721 ( 0.542 0.000 -5.494) 5.520 2.751 ( -4.987 0.000 -4.633) 6.807 2.957 ( -1.249 0.000 2.989) 3.240 3.005 ( -7.368 0.000 0.557) 7.389 3.075 ( -2.207 0.000 0.597) 2.287 3.116 ( -3.043 0.000 0.990) 3.200 3.438 ( -4.499 0.000 -7.210) 8.499 3.715 ( 3.023 -0.000 4.611) 5.514 3.866 ( 11.285 -0.000 6.600) 13.073 4.053 ( 0.873 -0.000 0.942) 1.285 4.113 ( 3.663 -0.000 0.058) 3.663 4.410 ( 1.298 -0.000 2.031) 2.410 4.457 ( -1.817 0.000 2.484) 3.078 4.804 ( -0.162 0.000 -4.280) 4.283 5.150 ( 1.907 -0.000 -1.321) 2.320 5.277 ( 0.135 0.000 -2.169) 2.173 5.378 ( -2.060 0.000 -2.368) 3.138 5.476 ( 5.923 -0.000 -1.119) 6.028 5.567 ( 2.789 -0.000 -1.753) 3.294 5.764 ( -1.179 0.000 -2.303) 2.588 5.901 ( -4.721 0.000 -0.886) 4.803 6.089 ( 2.813 -0.000 3.574) 4.549 6.212 ( -4.920 0.000 2.297) 5.430 6.691 ( -0.507 0.000 -1.914) 1.980 6.725 ( 1.676 -0.000 -2.457) 2.975 6.877 ( -1.354 0.000 -5.869) 6.023 6.928 ( -3.453 0.000 -1.990) 3.985 7.130 ( -4.894 0.000 -0.314) 4.904 7.202 ( -1.703 0.000 3.590) 3.973 7.319 ( -0.337 -0.000 5.715) 5.725 7.643 ( 2.192 -0.000 3.374) 4.023 7.877 ( 1.166 -0.000 -1.365) 1.795 7.908 ( -0.457 0.000 -0.815) 0.934 8.277 ( 4.732 -0.000 1.315) 4.911 8.395 ( 2.301 -0.000 6.846) 7.223 ======================= Grid point 128 (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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.374 ( -4.483 -4.483 -18.452) 19.511 1.393 ( -5.391 -5.391 -16.040) 17.760 2.080 ( -1.909 -1.909 -0.923) 2.853 2.274 ( 5.245 5.245 5.449) 9.204 2.370 ( 0.327 0.327 0.991) 1.093 2.504 ( 1.904 1.904 5.999) 6.575 2.632 ( 3.244 3.244 0.712) 4.643 2.698 ( 0.770 0.770 1.531) 1.878 2.731 ( -0.918 -0.918 -15.951) 16.003 2.943 ( -4.881 -4.881 -6.864) 9.735 2.949 ( -5.455 -5.455 7.143) 10.514 3.048 ( 1.160 1.160 5.724) 5.954 3.114 ( -2.754 -2.754 6.270) 7.381 3.401 ( -2.048 -2.048 -9.974) 10.386 3.739 ( 1.632 1.632 3.918) 4.547 3.997 ( 3.036 3.036 3.275) 5.400 4.001 ( 3.006 3.006 4.556) 6.231 4.155 ( 1.459 1.459 -0.372) 2.097 4.417 ( 1.412 1.412 2.321) 3.062 4.433 ( 0.642 0.642 2.510) 2.669 4.806 ( -0.328 -0.328 -5.315) 5.335 5.159 ( 2.879 2.879 -1.712) 4.417 5.298 ( -1.197 -1.197 -2.922) 3.378 5.345 ( -2.387 -2.387 -1.920) 3.883 5.551 ( 1.486 1.486 -4.685) 5.135 5.580 ( 4.148 4.148 0.951) 5.943 5.721 ( 2.032 2.032 -2.974) 4.135 5.877 ( -5.105 -5.105 -1.103) 7.303 6.127 ( 0.424 0.424 4.899) 4.935 6.158 ( -1.603 -1.603 2.516) 3.386 6.696 ( 0.750 0.750 -2.928) 3.114 6.736 ( 1.948 1.948 -1.850) 3.318 6.857 ( -1.224 -1.224 -7.191) 7.396 6.914 ( -5.440 -5.440 -3.373) 8.400 7.082 ( -2.791 -2.791 0.494) 3.977 7.193 ( -0.762 -0.762 5.045) 5.158 7.320 ( -0.103 -0.103 5.896) 5.897 7.658 ( 1.206 1.206 3.451) 3.850 7.890 ( 0.239 0.239 -0.989) 1.045 7.900 ( -0.406 -0.406 -1.349) 1.466 8.315 ( 0.955 0.955 1.028) 1.697 8.410 ( 4.431 4.431 9.568) 11.437 ======================= Grid point 129 (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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.058 ( -6.033 0.000 -20.636) 21.499 1.088 ( -9.615 0.000 -19.529) 21.768 1.940 ( -7.059 0.000 -20.756) 21.924 2.349 ( 4.810 -0.000 -4.479) 6.573 2.372 ( 3.078 -0.000 0.459) 3.112 2.430 ( -2.140 0.000 -7.670) 7.963 2.593 ( -1.057 -0.000 4.280) 4.409 2.675 ( 5.279 -0.000 0.236) 5.284 2.786 ( 2.660 -0.000 4.239) 5.005 2.866 ( -4.486 0.000 1.305) 4.672 3.010 ( -6.075 0.000 6.941) 9.224 3.121 ( 5.549 -0.000 -1.177) 5.673 3.242 ( -0.257 -0.000 11.414) 11.417 3.306 ( -5.905 0.000 3.072) 6.656 3.838 ( 2.187 -0.000 7.516) 7.827 4.024 ( 3.986 -0.000 0.066) 3.986 4.055 ( -0.251 0.000 -1.272) 1.297 4.139 ( 3.103 -0.000 -3.880) 4.968 4.462 ( 1.349 -0.000 2.039) 2.444 4.473 ( -0.052 -0.000 1.672) 1.673 4.729 ( -2.926 0.000 -3.615) 4.650 5.161 ( 3.142 -0.000 -2.035) 3.744 5.244 ( -0.535 0.000 -1.944) 2.016 5.295 ( -4.483 0.000 -2.324) 5.050 5.480 ( 0.286 0.000 -5.433) 5.441 5.618 ( 7.499 -0.000 -0.430) 7.511 5.716 ( -1.235 0.000 -1.848) 2.223 5.828 ( -5.632 0.000 1.534) 5.837 6.180 ( 2.119 -0.000 3.680) 4.247 6.205 ( -1.469 0.000 3.016) 3.355 6.645 ( 1.006 0.000 -4.717) 4.823 6.662 ( 1.721 0.000 -9.157) 9.317 6.772 ( -2.357 0.000 -4.781) 5.330 6.803 ( -5.921 0.000 -4.723) 7.574 7.074 ( -2.801 0.000 0.958) 2.961 7.242 ( -0.330 -0.000 2.602) 2.623 7.416 ( 0.312 -0.000 7.355) 7.362 7.736 ( 0.945 -0.000 5.803) 5.879 7.888 ( 1.098 -0.000 0.627) 1.265 7.899 ( -0.385 0.000 0.625) 0.734 8.321 ( 1.879 -0.000 -0.975) 2.116 8.570 ( 6.998 -0.000 6.761) 9.730 ======================= Grid point 137 (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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 0.693 ( 0.000 0.000 -23.426) 23.426 0.693 ( 0.000 0.000 -23.426) 23.426 1.377 ( 0.000 0.000 -43.740) 43.740 2.332 ( -0.000 -0.000 1.060) 1.060 2.406 ( -0.000 -0.000 0.728) 0.728 2.406 ( -0.000 -0.000 0.728) 0.728 2.664 ( -0.000 -0.000 5.509) 5.509 2.675 ( 0.000 0.000 -5.432) 5.432 2.873 ( -0.000 -0.000 3.705) 3.705 2.873 ( -0.000 -0.000 3.705) 3.705 2.995 ( 0.000 0.000 -5.658) 5.658 3.183 ( -0.000 -0.000 10.903) 10.903 3.400 ( -0.000 -0.000 10.854) 10.854 3.400 ( -0.000 -0.000 10.854) 10.854 3.975 ( -0.000 -0.000 7.954) 7.954 4.010 ( 0.000 0.000 -4.505) 4.505 4.010 ( 0.000 0.000 -4.505) 4.505 4.074 ( 0.000 0.000 -8.367) 8.367 4.498 ( -0.000 -0.000 1.369) 1.369 4.498 ( -0.000 -0.000 1.369) 1.369 4.627 ( 0.000 0.000 -4.482) 4.482 5.170 ( 0.000 0.000 -2.527) 2.527 5.213 ( 0.000 0.000 -1.546) 1.546 5.213 ( 0.000 0.000 -1.546) 1.546 5.396 ( 0.000 0.000 -5.075) 5.075 5.681 ( 0.000 0.000 -1.307) 1.307 5.681 ( 0.000 0.000 -1.307) 1.307 5.819 ( -0.000 -0.000 4.257) 4.257 6.240 ( -0.000 -0.000 2.502) 2.502 6.240 ( -0.000 -0.000 2.502) 2.502 6.542 ( 0.000 0.000 -8.527) 8.527 6.580 ( 0.000 0.000 -4.854) 4.854 6.683 ( 0.000 0.000 -5.071) 5.071 6.683 ( 0.000 0.000 -5.071) 5.071 7.070 ( -0.000 -0.000 1.019) 1.019 7.265 ( -0.000 -0.000 1.293) 1.293 7.526 ( -0.000 -0.000 7.435) 7.435 7.820 ( -0.000 -0.000 4.925) 4.925 7.914 ( -0.000 -0.000 1.330) 1.330 7.914 ( -0.000 -0.000 1.330) 1.330 8.310 ( 0.000 0.000 -2.256) 2.256 8.737 ( -0.000 -0.000 6.279) 6.279 ======================= Grid point 156 (45/59) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.845 ( -0.436 -0.436 0.000) 0.616 1.845 ( 0.436 0.436 0.000) 0.616 2.064 ( -1.282 -1.282 0.000) 1.813 2.064 ( 1.282 1.282 0.000) 1.813 2.233 ( -0.188 -0.188 0.000) 0.266 2.233 ( 0.188 0.188 0.000) 0.266 2.471 ( -2.708 -2.708 0.000) 3.830 2.471 ( 2.708 2.708 0.000) 3.830 3.177 ( -1.467 -1.467 0.000) 2.075 3.177 ( 1.467 1.467 0.000) 2.075 3.332 ( -1.143 -1.143 0.000) 1.616 3.332 ( 1.143 1.143 0.000) 1.616 3.338 ( -1.668 -1.668 0.000) 2.358 3.338 ( 1.668 1.668 -0.000) 2.358 3.702 ( -5.109 -5.109 -0.000) 7.225 3.702 ( 5.109 5.109 -0.000) 7.225 3.858 ( -2.910 -2.910 0.000) 4.115 3.858 ( 2.910 2.910 0.000) 4.115 4.195 ( -0.667 -0.667 0.000) 0.944 4.195 ( 0.667 0.667 0.000) 0.944 4.948 ( -2.477 -2.477 0.000) 3.502 4.948 ( 2.477 2.477 0.000) 3.502 5.419 ( -0.325 -0.325 0.000) 0.459 5.419 ( 0.325 0.325 0.000) 0.459 5.444 ( -1.514 -1.514 0.000) 2.141 5.444 ( 1.514 1.514 0.000) 2.141 5.711 ( -5.180 -5.180 0.000) 7.326 5.711 ( 5.180 5.180 0.000) 7.326 6.235 ( -0.437 -0.437 0.000) 0.618 6.235 ( 0.437 0.437 0.000) 0.618 6.897 ( -2.782 -2.782 0.000) 3.934 6.897 ( 2.782 2.782 0.000) 3.934 6.976 ( -1.115 -1.115 0.000) 1.576 6.976 ( 1.115 1.115 0.000) 1.576 7.334 ( -3.777 -3.777 0.000) 5.342 7.334 ( 3.777 3.777 0.000) 5.342 7.384 ( -1.397 -1.397 0.000) 1.976 7.384 ( 1.397 1.397 0.000) 1.976 7.937 ( -0.859 -0.859 0.000) 1.215 7.937 ( 0.859 0.859 0.000) 1.215 8.102 ( -1.884 -1.884 0.000) 2.665 8.102 ( 1.884 1.884 0.000) 2.665 ======================= Grid point 163 (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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.199 ( 19.832 -0.000 0.000) 19.832 1.352 ( 21.409 -0.000 0.000) 21.409 1.961 ( -1.441 0.000 -0.000) 1.441 2.165 ( 5.552 -0.000 0.000) 5.552 2.411 ( -5.618 0.000 -0.000) 5.618 2.467 ( 18.927 -0.000 0.000) 18.927 2.522 ( 1.043 -0.000 0.000) 1.043 2.759 ( -7.457 0.000 -0.000) 7.457 2.823 ( -4.027 0.000 -0.000) 4.027 2.865 ( 0.676 -0.000 0.000) 0.676 2.895 ( -0.347 0.000 -0.000) 0.347 3.233 ( -12.840 0.000 -0.000) 12.840 3.337 ( -10.127 0.000 -0.000) 10.127 3.520 ( 8.546 -0.000 0.000) 8.546 3.729 ( -2.626 0.000 -0.000) 2.626 3.791 ( -0.656 0.000 -0.000) 0.656 3.995 ( -2.954 0.000 -0.000) 2.954 4.058 ( 2.697 -0.000 0.000) 2.697 4.346 ( -2.211 0.000 -0.000) 2.211 4.462 ( -1.296 0.000 -0.000) 1.296 4.992 ( 0.902 -0.000 0.000) 0.902 5.116 ( 0.284 -0.000 0.000) 0.284 5.322 ( 1.793 -0.000 0.000) 1.793 5.407 ( 1.567 -0.000 0.000) 1.567 5.420 ( 3.144 -0.000 0.000) 3.144 5.616 ( 5.285 -0.000 0.000) 5.285 5.757 ( -2.959 0.000 -0.000) 2.959 5.963 ( 1.092 -0.000 0.000) 1.092 6.201 ( -3.981 0.000 -0.000) 3.981 6.211 ( -2.863 0.000 -0.000) 2.863 6.313 ( 1.353 -0.000 0.000) 1.353 6.639 ( -1.210 0.000 -0.000) 1.210 6.820 ( 8.419 -0.000 0.000) 8.419 7.033 ( -3.591 0.000 -0.000) 3.591 7.166 ( 0.027 -0.000 0.000) 0.027 7.233 ( 1.863 -0.000 0.000) 1.863 7.553 ( -6.595 0.000 -0.000) 6.595 7.654 ( 4.424 -0.000 0.000) 4.424 7.741 ( -4.747 0.000 -0.000) 4.747 7.901 ( 0.043 -0.000 0.000) 0.043 8.030 ( 1.950 -0.000 0.000) 1.950 8.344 ( -4.061 0.000 -0.000) 4.061 ======================= Grid point 171 (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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.488 ( 17.207 -2.418 0.000) 17.376 1.662 ( 17.494 -2.971 0.000) 17.745 1.908 ( -0.750 3.189 -0.000) 3.276 2.229 ( 0.068 -3.454 0.000) 3.455 2.322 ( -7.436 1.505 -0.000) 7.586 2.451 ( -4.067 5.208 -0.000) 6.608 2.596 ( -2.633 0.897 -0.000) 2.782 2.697 ( -3.516 -1.769 -0.000) 3.936 2.802 ( 0.763 -1.759 0.000) 1.918 2.883 ( -5.605 -6.858 0.000) 8.857 3.010 ( 8.297 -0.978 0.000) 8.354 3.116 ( 1.690 -4.282 0.000) 4.604 3.195 ( -7.559 1.629 -0.000) 7.733 3.621 ( 6.443 2.071 0.000) 6.768 3.654 ( -2.865 5.627 -0.000) 6.315 3.792 ( 0.191 1.539 -0.000) 1.550 3.971 ( -1.001 -2.552 0.000) 2.741 4.074 ( 0.023 0.614 -0.000) 0.615 4.316 ( 0.500 1.472 -0.000) 1.555 4.407 ( -1.789 3.918 -0.000) 4.307 5.007 ( 3.212 1.468 0.000) 3.531 5.096 ( 0.477 3.267 -0.000) 3.302 5.375 ( 2.989 -0.924 0.000) 3.129 5.422 ( 1.128 0.878 0.000) 1.429 5.473 ( 4.021 -0.723 0.000) 4.085 5.620 ( 0.438 4.684 -0.000) 4.704 5.779 ( 1.109 -5.079 0.000) 5.199 5.999 ( 1.491 -0.829 0.000) 1.705 6.079 ( -6.194 2.682 -0.000) 6.750 6.165 ( -2.722 1.101 -0.000) 2.936 6.403 ( 3.854 -5.136 0.000) 6.421 6.621 ( -5.075 -1.978 -0.000) 5.446 6.919 ( 4.896 -0.730 0.000) 4.951 7.010 ( -2.499 -2.649 0.000) 3.642 7.160 ( -0.616 0.139 -0.000) 0.632 7.217 ( -4.750 -1.464 -0.000) 4.970 7.495 ( -1.537 -1.119 -0.000) 1.901 7.648 ( -5.079 1.828 -0.000) 5.398 7.776 ( 8.025 -1.105 0.000) 8.100 7.901 ( 1.195 1.347 -0.000) 1.800 8.061 ( 1.338 -1.356 0.000) 1.905 8.246 ( -5.285 3.474 -0.000) 6.324 ======================= Grid point 172 (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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.498 ( 17.311 -0.000 3.756) 17.713 1.677 ( 17.542 -0.000 4.714) 18.165 1.933 ( -0.389 0.000 0.143) 0.414 2.139 ( -3.142 0.000 -5.834) 6.626 2.372 ( -3.654 0.000 4.621) 5.891 2.491 ( -6.008 0.000 -4.472) 7.490 2.566 ( 1.456 -0.000 -1.374) 2.002 2.688 ( -4.666 0.000 -3.140) 5.624 2.782 ( -5.536 0.000 3.952) 6.802 2.893 ( -3.426 0.000 6.215) 7.096 3.018 ( 12.400 -0.000 1.811) 12.532 3.067 ( -6.885 0.000 -2.540) 7.339 3.219 ( -1.494 0.000 2.246) 2.697 3.580 ( 4.210 -0.000 -4.683) 6.297 3.718 ( -0.194 0.000 0.537) 0.572 3.843 ( 2.954 -0.000 3.935) 4.920 3.935 ( -2.503 0.000 -1.966) 3.183 4.054 ( -0.154 0.000 -2.849) 2.853 4.334 ( -0.807 0.000 1.036) 1.314 4.435 ( -2.335 0.000 -0.122) 2.339 4.996 ( 2.370 -0.000 -3.164) 3.953 5.126 ( 0.997 -0.000 0.735) 1.239 5.363 ( 3.815 -0.000 -0.708) 3.880 5.423 ( 1.014 -0.000 -0.526) 1.142 5.471 ( 3.582 -0.000 0.081) 3.583 5.604 ( 2.066 -0.000 -6.105) 6.445 5.773 ( 0.550 -0.000 3.591) 3.633 5.955 ( -0.104 0.000 -2.445) 2.448 6.120 ( -2.751 0.000 -2.575) 3.768 6.169 ( -5.868 0.000 3.188) 6.678 6.422 ( 4.606 -0.000 7.044) 8.417 6.631 ( -3.246 0.000 3.433) 4.725 6.920 ( 4.502 -0.000 0.796) 4.572 6.997 ( -1.794 0.000 0.436) 1.846 7.146 ( -1.682 0.000 -1.350) 2.157 7.211 ( -3.549 0.000 0.560) 3.593 7.415 ( -5.875 0.000 -6.458) 8.731 7.704 ( 1.245 -0.000 -3.246) 3.477 7.775 ( 4.458 -0.000 7.450) 8.682 7.936 ( 1.174 -0.000 2.856) 3.088 8.039 ( 1.155 -0.000 -1.593) 1.968 8.285 ( -5.529 0.000 1.716) 5.789 ======================= Grid point 178 (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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.717 ( 8.375 2.263 0.000) 8.675 1.717 ( 2.263 8.375 0.000) 8.675 2.044 ( 11.705 -4.608 0.000) 12.580 2.044 ( -4.608 11.705 -0.000) 12.580 2.348 ( -2.370 -3.581 0.000) 4.294 2.348 ( -3.581 -2.370 0.000) 4.294 2.611 ( -1.124 -6.680 0.000) 6.774 2.611 ( -6.680 -1.124 -0.000) 6.774 2.849 ( -6.619 -7.512 0.000) 10.011 2.849 ( -7.512 -6.619 0.000) 10.011 3.079 ( 0.618 -1.184 0.000) 1.336 3.079 ( -1.184 0.618 0.000) 1.336 3.411 ( 14.762 -3.146 0.000) 15.094 3.411 ( -3.146 14.762 -0.000) 15.094 3.721 ( 2.502 0.893 0.000) 2.657 3.721 ( 0.893 2.502 0.000) 2.657 4.036 ( -0.053 -1.155 0.000) 1.157 4.036 ( -1.155 -0.053 0.000) 1.157 4.333 ( 2.620 0.819 0.000) 2.745 4.333 ( 0.819 2.620 0.000) 2.745 5.047 ( 3.250 2.439 0.000) 4.064 5.047 ( 2.439 3.250 0.000) 4.064 5.412 ( 1.488 0.743 0.000) 1.664 5.412 ( 0.743 1.488 0.000) 1.664 5.548 ( 2.869 0.290 0.000) 2.884 5.548 ( 0.290 2.869 0.000) 2.884 5.899 ( 0.185 -2.710 0.000) 2.716 5.899 ( -2.710 0.185 0.000) 2.716 6.099 ( 0.879 -2.073 0.000) 2.252 6.099 ( -2.073 0.879 0.000) 2.252 6.534 ( -0.865 -3.337 0.000) 3.447 6.534 ( -3.337 -0.865 0.000) 3.447 6.991 ( -0.497 -3.536 0.000) 3.571 6.991 ( -3.536 -0.497 -0.000) 3.571 7.168 ( -1.842 -2.404 0.000) 3.028 7.168 ( -2.404 -1.842 0.000) 3.028 7.545 ( -0.030 -0.666 0.000) 0.667 7.545 ( -0.666 -0.030 0.000) 0.667 7.878 ( 2.916 2.326 0.000) 3.730 7.878 ( 2.326 2.916 0.000) 3.730 8.126 ( 0.778 -2.040 0.000) 2.184 8.126 ( -2.040 0.778 0.000) 2.184 ======================= Grid point 180 (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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.717 ( 12.438 1.110 -0.233) 12.489 1.862 ( 7.075 4.741 2.131) 8.779 1.983 ( 9.678 -2.204 1.003) 9.976 2.117 ( -3.493 -2.470 -7.693) 8.802 2.282 ( -4.227 7.251 1.088) 8.463 2.391 ( -3.555 -1.178 2.185) 4.336 2.554 ( -5.016 -2.110 -0.495) 5.464 2.604 ( -4.031 -1.338 1.760) 4.598 2.751 ( -7.782 -5.629 3.759) 10.314 2.799 ( -9.806 -5.411 4.550) 12.088 3.013 ( -0.156 0.266 -4.278) 4.289 3.081 ( -3.473 -1.490 -3.209) 4.958 3.405 ( 18.104 -2.229 6.779) 19.460 3.609 ( 0.889 4.811 -4.093) 6.379 3.683 ( 1.030 3.970 2.210) 4.659 3.824 ( 0.780 5.096 2.080) 5.559 3.949 ( 1.580 -1.782 -5.175) 5.696 4.054 ( -1.469 -1.428 0.115) 2.052 4.331 ( 1.288 0.199 0.263) 1.329 4.379 ( -2.016 2.348 0.167) 3.099 5.026 ( 2.938 1.412 -4.304) 5.399 5.125 ( 2.426 3.122 1.439) 4.207 5.411 ( 2.123 -0.088 -1.114) 2.400 5.428 ( 0.436 0.674 -0.754) 1.101 5.527 ( 3.822 -0.168 -0.540) 3.864 5.606 ( 1.096 3.163 -0.848) 3.453 5.793 ( 1.831 -1.542 -1.628) 2.895 5.940 ( -5.233 -1.122 0.230) 5.357 6.075 ( -0.542 -0.596 0.386) 0.893 6.123 ( -2.960 -0.916 0.722) 3.181 6.492 ( 3.684 -0.373 4.318) 5.689 6.597 ( -2.695 -0.750 4.703) 5.472 6.957 ( -0.975 -2.476 2.049) 3.359 6.980 ( -3.457 -2.521 1.998) 4.722 7.108 ( -3.893 -1.361 -2.535) 4.841 7.177 ( -2.078 -0.883 1.967) 2.995 7.376 ( -0.802 -0.396 -10.865) 10.901 7.690 ( 0.524 1.783 3.314) 3.800 7.861 ( 4.772 0.458 2.683) 5.494 7.955 ( 2.413 1.204 1.567) 3.119 8.061 ( 0.490 -2.021 -1.737) 2.710 8.189 ( -4.605 2.004 3.099) 5.901 ======================= Grid point 181 (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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.713 ( 7.278 -0.000 -2.987) 7.867 1.823 ( 1.294 0.000 -9.732) 9.818 2.015 ( 6.610 -0.000 3.276) 7.377 2.058 ( 3.556 -0.000 3.514) 5.000 2.285 ( -2.923 0.000 -5.266) 6.023 2.451 ( -1.008 -0.000 6.157) 6.239 2.553 ( -6.556 0.000 -0.415) 6.569 2.625 ( 0.091 -0.000 4.482) 4.483 2.789 ( -5.006 0.000 7.180) 8.753 2.856 ( -11.354 0.000 6.094) 12.886 2.960 ( -1.389 0.000 -4.153) 4.380 3.001 ( -2.887 0.000 -3.350) 4.422 3.448 ( 6.224 -0.000 -3.588) 7.184 3.585 ( 9.431 -0.000 3.144) 9.941 3.710 ( 2.377 -0.000 -4.702) 5.269 3.824 ( 2.010 -0.000 -7.652) 7.912 3.954 ( -2.480 0.000 3.912) 4.632 4.040 ( 1.688 -0.000 3.324) 3.728 4.350 ( 0.239 -0.000 1.834) 1.850 4.402 ( -2.307 0.000 0.661) 2.400 4.964 ( 2.081 -0.000 -5.669) 6.039 5.164 ( 2.600 -0.000 0.562) 2.660 5.366 ( 1.267 -0.000 -3.688) 3.899 5.425 ( -0.975 0.000 -0.604) 1.147 5.513 ( 5.071 -0.000 -1.600) 5.317 5.603 ( 5.089 -0.000 -1.224) 5.234 5.814 ( 0.377 -0.000 0.094) 0.388 5.907 ( -4.103 0.000 0.603) 4.147 6.055 ( -0.284 0.000 -2.585) 2.601 6.139 ( -5.807 0.000 3.192) 6.626 6.598 ( 4.246 -0.000 7.662) 8.760 6.652 ( -1.317 0.000 4.507) 4.696 6.972 ( -1.894 0.000 -0.566) 1.977 6.987 ( -0.141 -0.000 4.081) 4.084 7.071 ( -5.178 0.000 -1.104) 5.294 7.199 ( -0.972 0.000 1.511) 1.797 7.238 ( -4.579 0.000 -6.694) 8.110 7.671 ( 2.086 -0.000 -4.292) 4.772 7.927 ( 4.182 -0.000 0.845) 4.266 7.968 ( 0.242 0.000 -1.396) 1.417 8.068 ( 1.600 -0.000 7.528) 7.696 8.257 ( -3.413 0.000 3.935) 5.209 ======================= Grid point 188 (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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.757 ( 2.716 2.716 -8.900) 9.693 1.836 ( -2.322 -2.322 -13.118) 13.523 2.059 ( 0.733 0.733 0.201) 1.056 2.106 ( 6.820 6.820 4.824) 10.784 2.340 ( 3.725 3.725 5.552) 7.653 2.341 ( -4.155 -4.155 0.036) 5.876 2.536 ( 0.238 0.238 3.925) 3.940 2.614 ( -2.957 -2.957 4.652) 6.256 2.754 ( -6.108 -6.108 6.947) 11.085 2.756 ( -5.148 -5.148 8.421) 11.132 2.942 ( 0.474 0.474 -4.384) 4.435 2.992 ( -2.672 -2.672 -2.999) 4.824 3.475 ( -0.493 -0.493 -11.680) 11.700 3.686 ( 4.771 4.771 -1.858) 6.999 3.780 ( 3.281 3.281 2.507) 5.274 3.832 ( 2.846 2.846 1.225) 4.208 3.867 ( 1.285 1.285 -3.636) 4.065 4.075 ( -1.523 -1.523 4.960) 5.408 4.358 ( 0.590 0.590 1.299) 1.544 4.370 ( -0.145 -0.145 1.334) 1.350 4.980 ( 1.413 1.413 -6.052) 6.373 5.181 ( 2.871 2.871 0.471) 4.087 5.391 ( -0.411 -0.411 -3.152) 3.205 5.402 ( -0.758 -0.758 -2.222) 2.467 5.564 ( 2.692 2.692 -0.215) 3.813 5.648 ( 3.609 3.609 -0.662) 5.146 5.782 ( 1.722 1.722 -1.745) 2.996 5.898 ( -5.610 -5.610 2.374) 8.281 6.041 ( 0.612 0.612 -1.504) 1.736 6.103 ( -3.081 -3.081 1.132) 4.502 6.619 ( 2.805 2.805 6.840) 7.907 6.660 ( 0.192 0.192 5.263) 5.270 6.964 ( -3.062 -3.062 2.090) 4.808 6.972 ( -4.769 -4.769 3.270) 7.496 7.024 ( -1.357 -1.357 -0.197) 1.929 7.186 ( 0.421 0.421 -1.694) 1.796 7.220 ( -1.319 -1.319 -6.028) 6.310 7.686 ( 1.646 1.646 -4.133) 4.743 7.962 ( 0.785 0.785 -2.862) 3.070 7.970 ( 0.438 0.438 -0.561) 0.836 8.083 ( 0.774 0.774 9.783) 9.844 8.223 ( -0.221 -0.221 5.193) 5.202 ======================= Grid point 189 (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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.590 ( -2.564 0.000 -15.498) 15.709 1.593 ( -2.976 0.000 -16.389) 16.657 2.073 ( -0.695 0.000 0.425) 0.815 2.248 ( 8.273 -0.000 6.049) 10.248 2.308 ( 3.053 -0.000 2.631) 4.030 2.472 ( -3.542 0.000 4.157) 5.462 2.591 ( 4.929 -0.000 5.018) 7.033 2.677 ( -2.268 0.000 5.143) 5.621 2.786 ( -4.412 0.000 1.902) 4.804 2.823 ( -7.054 0.000 5.491) 8.939 2.939 ( 1.849 -0.000 2.993) 3.518 2.968 ( -1.581 0.000 4.745) 5.002 3.223 ( -4.672 0.000 -21.091) 21.602 3.569 ( 0.480 0.000 -13.240) 13.249 3.742 ( 2.576 -0.000 -2.897) 3.876 3.912 ( 8.285 -0.000 7.191) 10.971 3.989 ( -1.691 0.000 5.715) 5.960 4.130 ( 1.368 -0.000 4.100) 4.322 4.389 ( 0.677 -0.000 2.585) 2.673 4.401 ( -0.856 0.000 2.397) 2.545 4.898 ( 1.093 0.000 -6.720) 6.809 5.205 ( 3.197 -0.000 -0.653) 3.263 5.326 ( 0.581 0.000 -3.578) 3.625 5.365 ( -3.522 0.000 -2.590) 4.372 5.588 ( 6.382 -0.000 0.315) 6.390 5.642 ( 3.336 -0.000 -3.544) 4.867 5.791 ( -0.401 0.000 -2.424) 2.457 5.840 ( -5.451 0.000 -1.091) 5.559 6.067 ( 0.966 -0.000 3.095) 3.242 6.103 ( -4.022 0.000 3.157) 5.113 6.715 ( 3.305 -0.000 2.121) 3.927 6.739 ( 2.456 -0.000 4.403) 5.042 6.899 ( -5.082 0.000 -3.028) 5.915 6.949 ( -3.410 0.000 -3.746) 5.066 7.077 ( -1.121 0.000 -1.645) 1.990 7.098 ( -2.628 0.000 3.994) 4.781 7.245 ( -0.221 -0.000 4.410) 4.416 7.654 ( 1.508 -0.000 -1.448) 2.090 7.921 ( 0.522 0.000 -3.049) 3.094 7.928 ( -0.428 0.000 -2.887) 2.919 8.267 ( 3.538 -0.000 10.377) 10.964 8.296 ( -0.719 -0.000 6.070) 6.112 ======================= Grid point 197 (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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.308 ( 0.000 0.000 -19.581) 19.581 1.308 ( 0.000 0.000 -19.581) 19.581 2.050 ( 0.000 0.000 -3.353) 3.353 2.367 ( -0.000 -0.000 2.593) 2.593 2.367 ( -0.000 -0.000 2.593) 2.593 2.512 ( -0.000 -0.000 4.658) 4.658 2.687 ( 0.000 0.000 -6.330) 6.330 2.779 ( -0.000 -0.000 1.893) 1.893 2.779 ( -0.000 -0.000 1.893) 1.893 2.795 ( -0.000 -0.000 10.686) 10.686 2.809 ( 0.000 0.000 -21.553) 21.553 3.079 ( -0.000 -0.000 10.657) 10.657 3.079 ( -0.000 -0.000 10.657) 10.657 3.364 ( 0.000 0.000 -14.173) 14.173 3.765 ( -0.000 -0.000 3.784) 3.784 4.042 ( -0.000 -0.000 2.721) 2.721 4.042 ( -0.000 -0.000 2.721) 2.721 4.180 ( -0.000 -0.000 1.048) 1.048 4.436 ( -0.000 -0.000 2.905) 2.905 4.436 ( -0.000 -0.000 2.905) 2.905 4.804 ( 0.000 0.000 -7.213) 7.213 5.229 ( 0.000 0.000 -1.147) 1.147 5.281 ( 0.000 0.000 -3.207) 3.207 5.281 ( 0.000 0.000 -3.207) 3.207 5.579 ( 0.000 0.000 -6.995) 6.995 5.693 ( -0.000 -0.000 3.991) 3.991 5.746 ( 0.000 0.000 -3.086) 3.086 5.746 ( 0.000 0.000 -3.086) 3.086 6.136 ( -0.000 -0.000 4.592) 4.592 6.136 ( -0.000 -0.000 4.592) 4.592 6.752 ( 0.000 0.000 -6.560) 6.560 6.788 ( 0.000 0.000 -0.410) 0.410 6.788 ( 0.000 0.000 -0.410) 0.410 6.824 ( 0.000 0.000 -9.805) 9.805 7.036 ( -0.000 -0.000 0.710) 0.710 7.180 ( -0.000 -0.000 5.576) 5.576 7.320 ( -0.000 -0.000 6.199) 6.199 7.676 ( -0.000 -0.000 3.096) 3.096 7.895 ( 0.000 0.000 -0.933) 0.933 7.895 ( 0.000 0.000 -0.933) 0.933 8.327 ( -0.000 -0.000 1.486) 1.486 8.477 ( -0.000 -0.000 11.800) 11.800 ======================= Grid point 242 (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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.721 ( 16.769 -0.000 0.000) 16.769 1.888 ( 15.501 -0.000 0.000) 15.501 1.963 ( 4.774 -0.000 0.000) 4.774 2.204 ( 0.619 -0.000 0.000) 0.619 2.222 ( -6.308 0.000 -0.000) 6.308 2.483 ( -8.334 0.000 -0.000) 8.334 2.484 ( -3.160 0.000 -0.000) 3.160 2.635 ( -8.581 0.000 -0.000) 8.581 2.644 ( -8.510 0.000 -0.000) 8.510 2.696 ( -11.858 0.000 -0.000) 11.858 3.044 ( -0.567 0.000 -0.000) 0.567 3.118 ( -4.839 0.000 -0.000) 4.839 3.321 ( 22.193 -0.000 0.000) 22.193 3.680 ( 2.302 -0.000 0.000) 2.302 3.742 ( 2.842 -0.000 0.000) 2.842 3.793 ( -1.067 0.000 -0.000) 1.067 3.950 ( 2.058 -0.000 0.000) 2.058 4.073 ( -1.419 0.000 -0.000) 1.419 4.328 ( 0.495 -0.000 0.000) 0.495 4.397 ( -2.918 0.000 -0.000) 2.918 5.075 ( 4.394 -0.000 0.000) 4.394 5.131 ( 1.036 -0.000 0.000) 1.036 5.417 ( 3.059 -0.000 0.000) 3.059 5.447 ( 1.017 -0.000 0.000) 1.017 5.521 ( 4.223 -0.000 0.000) 4.223 5.696 ( -1.120 0.000 -0.000) 1.120 5.709 ( 1.148 -0.000 0.000) 1.148 5.972 ( -10.099 0.000 -0.000) 10.099 6.029 ( 3.814 -0.000 0.000) 3.814 6.142 ( -1.852 0.000 -0.000) 1.852 6.440 ( 5.385 -0.000 0.000) 5.385 6.563 ( -2.363 0.000 -0.000) 2.363 6.935 ( -4.575 0.000 -0.000) 4.575 6.936 ( -2.259 0.000 -0.000) 2.259 7.131 ( -2.335 0.000 -0.000) 2.335 7.139 ( -3.767 0.000 -0.000) 3.767 7.502 ( 3.310 -0.000 0.000) 3.310 7.611 ( -2.391 0.000 -0.000) 2.391 7.887 ( 7.650 -0.000 0.000) 7.650 7.931 ( 1.900 -0.000 0.000) 1.900 8.057 ( -0.365 0.000 -0.000) 0.365 8.184 ( -6.448 0.000 -0.000) 6.448 ======================= Grid point 250 (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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.912 ( 9.394 6.410 0.000) 11.373 1.912 ( 6.410 9.394 0.000) 11.373 2.125 ( 4.755 -1.479 0.000) 4.980 2.125 ( -1.479 4.755 0.000) 4.980 2.282 ( 0.875 -2.936 0.000) 3.064 2.282 ( -2.936 0.875 0.000) 3.064 2.501 ( -3.599 -4.107 0.000) 5.461 2.501 ( -4.107 -3.599 0.000) 5.461 2.614 ( -8.394 -8.429 0.000) 11.896 2.614 ( -8.429 -8.394 0.000) 11.896 3.060 ( -0.301 -1.439 0.000) 1.470 3.060 ( -1.439 -0.301 0.000) 1.470 3.596 ( 13.762 -0.939 0.000) 13.794 3.596 ( -0.939 13.762 -0.000) 13.794 3.766 ( 1.125 0.886 0.000) 1.432 3.766 ( 0.886 1.125 0.000) 1.432 4.023 ( 1.338 -2.165 0.000) 2.545 4.023 ( -2.165 1.338 -0.000) 2.545 4.350 ( 0.834 -1.344 0.000) 1.582 4.350 ( -1.344 0.834 -0.000) 1.582 5.123 ( 2.235 2.035 0.000) 3.023 5.123 ( 2.035 2.235 0.000) 3.023 5.446 ( 1.457 0.468 0.000) 1.530 5.446 ( 0.468 1.457 -0.000) 1.530 5.600 ( 3.994 0.949 0.000) 4.105 5.600 ( 0.949 3.994 0.000) 4.105 5.824 ( -0.019 -7.989 0.000) 7.989 5.824 ( -7.989 -0.019 -0.000) 7.989 6.097 ( 3.028 -1.577 0.000) 3.414 6.097 ( -1.577 3.028 -0.000) 3.414 6.519 ( 1.456 -0.271 0.000) 1.481 6.519 ( -0.271 1.456 0.000) 1.481 6.902 ( -3.532 -3.655 0.000) 5.083 6.902 ( -3.655 -3.532 0.000) 5.083 7.114 ( -1.586 -1.587 0.000) 2.244 7.114 ( -1.587 -1.586 0.000) 2.244 7.564 ( 1.472 1.223 0.000) 1.914 7.564 ( 1.223 1.472 0.000) 1.914 7.949 ( 2.395 2.386 0.000) 3.380 7.949 ( 2.386 2.395 0.000) 3.380 8.088 ( -1.003 -2.950 0.000) 3.116 8.088 ( -2.950 -1.003 0.000) 3.116 ======================= Grid point 252 (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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.901 ( 9.918 -0.000 -5.439) 11.312 1.991 ( 0.100 0.000 -10.166) 10.167 2.062 ( 6.702 -0.000 0.660) 6.734 2.122 ( 7.568 -0.000 0.430) 7.580 2.295 ( -6.209 0.000 -3.662) 7.208 2.314 ( -1.416 -0.000 7.458) 7.591 2.484 ( -3.069 0.000 0.527) 3.114 2.529 ( -2.802 0.000 5.898) 6.529 2.584 ( -10.451 0.000 6.333) 12.220 2.599 ( -7.446 0.000 7.366) 10.473 3.013 ( -0.028 0.000 -3.891) 3.891 3.029 ( -2.195 0.000 -4.361) 4.882 3.603 ( 7.749 -0.000 -3.495) 8.501 3.680 ( 6.679 -0.000 0.507) 6.698 3.746 ( 1.761 -0.000 4.193) 4.548 3.872 ( -1.275 0.000 3.863) 4.068 3.954 ( 2.557 -0.000 -4.819) 5.455 4.012 ( -2.818 0.000 -2.068) 3.495 4.341 ( 0.689 -0.000 0.705) 0.985 4.362 ( -1.992 0.000 0.493) 2.052 5.073 ( 1.854 -0.000 -5.246) 5.564 5.184 ( 2.314 -0.000 2.270) 3.242 5.430 ( 0.710 0.000 -2.933) 3.017 5.436 ( -0.054 0.000 -2.082) 2.083 5.591 ( 4.871 -0.000 -0.581) 4.905 5.677 ( 3.359 -0.000 0.374) 3.380 5.764 ( -1.635 0.000 4.520) 4.807 5.833 ( -7.657 0.000 0.171) 7.659 6.076 ( 1.185 -0.000 -0.968) 1.530 6.093 ( -0.877 0.000 -3.291) 3.406 6.554 ( 3.479 -0.000 5.936) 6.880 6.577 ( 0.011 -0.000 4.712) 4.712 6.883 ( -3.991 0.000 2.461) 4.689 6.902 ( -4.583 0.000 2.682) 5.310 7.051 ( -2.144 0.000 -3.633) 4.218 7.147 ( -1.216 0.000 3.040) 3.274 7.384 ( 1.136 0.000 -12.998) 13.047 7.725 ( 1.975 -0.000 4.332) 4.761 7.923 ( 2.910 -0.000 2.396) 3.769 8.004 ( 2.271 -0.000 -0.671) 2.368 8.032 ( -1.347 0.000 -1.456) 1.984 8.140 ( -3.341 0.000 5.633) 6.550 ======================= Grid point 260 (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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.799 ( 0.000 0.000 -14.783) 14.783 1.799 ( 0.000 0.000 -14.783) 14.783 2.084 ( 0.000 0.000 -1.516) 1.516 2.258 ( -0.000 -0.000 3.953) 3.953 2.258 ( -0.000 -0.000 3.953) 3.953 2.388 ( -0.000 -0.000 5.308) 5.308 2.537 ( -0.000 -0.000 6.322) 6.322 2.565 ( -0.000 -0.000 5.631) 5.631 2.656 ( -0.000 -0.000 9.294) 9.294 2.656 ( -0.000 -0.000 9.294) 9.294 2.953 ( 0.000 0.000 -3.354) 3.354 2.953 ( 0.000 0.000 -3.354) 3.354 3.465 ( 0.000 0.000 -14.866) 14.866 3.768 ( 0.000 0.000 -11.821) 11.821 3.853 ( 0.000 0.000 -8.795) 8.795 3.868 ( -0.000 -0.000 8.179) 8.179 3.868 ( -0.000 -0.000 8.179) 8.179 4.048 ( -0.000 -0.000 6.799) 6.799 4.364 ( -0.000 -0.000 1.682) 1.682 4.364 ( -0.000 -0.000 1.682) 1.682 5.002 ( 0.000 0.000 -6.359) 6.359 5.229 ( -0.000 -0.000 1.196) 1.196 5.384 ( 0.000 0.000 -3.804) 3.804 5.384 ( 0.000 0.000 -3.804) 3.804 5.625 ( -0.000 -0.000 0.257) 0.257 5.726 ( 0.000 0.000 -2.038) 2.038 5.792 ( -0.000 -0.000 1.927) 1.927 5.792 ( -0.000 -0.000 1.927) 1.927 6.051 ( 0.000 0.000 -0.896) 0.896 6.051 ( 0.000 0.000 -0.896) 0.896 6.676 ( -0.000 -0.000 6.944) 6.944 6.676 ( -0.000 -0.000 6.944) 6.944 6.886 ( -0.000 -0.000 0.513) 0.513 6.903 ( -0.000 -0.000 2.542) 2.542 7.004 ( -0.000 -0.000 1.288) 1.288 7.186 ( -0.000 -0.000 3.568) 3.568 7.213 ( 0.000 0.000 -11.881) 11.881 7.713 ( 0.000 0.000 -4.538) 4.538 7.974 ( 0.000 0.000 -3.635) 3.635 7.974 ( 0.000 0.000 -3.635) 3.635 8.095 ( -0.000 -0.000 13.950) 13.950 8.218 ( -0.000 -0.000 6.159) 6.159 ======================= Grid point 322 (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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 2.060 ( -0.000 0.000 -0.000) 0.000 2.060 ( 0.000 -0.000 0.000) 0.000 2.195 ( 0.000 -0.000 0.000) 0.000 2.195 ( 0.000 -0.000 0.000) 0.000 2.222 ( -0.000 0.000 -0.000) 0.000 2.222 ( 0.000 -0.000 0.000) 0.000 2.431 ( 0.000 -0.000 0.000) 0.000 2.431 ( 0.000 -0.000 0.000) 0.000 2.471 ( 0.000 -0.000 0.000) 0.000 2.471 ( 0.000 -0.000 0.000) 0.000 3.045 ( 0.000 -0.000 0.000) 0.000 3.045 ( 0.000 -0.000 0.000) 0.000 3.715 ( -0.000 0.000 -0.000) 0.000 3.715 ( 0.000 -0.000 0.000) 0.000 3.766 ( 0.000 -0.000 0.000) 0.000 3.766 ( 0.000 -0.000 0.000) 0.000 4.014 ( 0.000 -0.000 0.000) 0.000 4.014 ( 0.000 -0.000 0.000) 0.000 4.342 ( 0.000 -0.000 0.000) 0.000 4.342 ( 0.000 -0.000 0.000) 0.000 5.154 ( 0.000 -0.000 0.000) 0.000 5.154 ( 0.000 -0.000 0.000) 0.000 5.459 ( 0.000 -0.000 0.000) 0.000 5.459 ( 0.000 -0.000 0.000) 0.000 5.683 ( -0.000 0.000 0.000) 0.000 5.683 ( -0.000 0.000 0.000) 0.000 5.714 ( 0.000 -0.000 0.000) 0.000 5.714 ( 0.000 -0.000 0.000) 0.000 6.115 ( 0.000 -0.000 0.000) 0.000 6.115 ( 0.000 -0.000 0.000) 0.000 6.535 ( 0.000 -0.000 0.000) 0.000 6.535 ( 0.000 -0.000 0.000) 0.000 6.839 ( 0.000 -0.000 0.000) 0.000 6.839 ( 0.000 -0.000 0.000) 0.000 7.089 ( 0.000 -0.000 0.000) 0.000 7.089 ( 0.000 -0.000 0.000) 0.000 7.589 ( 0.000 -0.000 0.000) 0.000 7.589 ( 0.000 -0.000 0.000) 0.000 8.004 ( -0.000 0.000 0.000) 0.000 8.004 ( -0.000 0.000 0.000) 0.000 8.036 ( 0.000 -0.000 0.000) 0.000 8.036 ( 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 1042.704 1042.704 1137.846 -0.000 0.000 -0.000 3/21504 20.0 143.758 143.758 158.413 -0.000 0.000 -0.000 3/21504 30.0 48.866 48.866 54.384 -0.000 0.000 -0.000 3/21504 40.0 24.683 24.683 27.658 -0.000 0.000 -0.000 3/21504 50.0 15.307 15.307 17.250 -0.000 0.000 -0.000 3/21504 60.0 10.720 10.720 12.134 -0.000 0.000 -0.000 3/21504 70.0 8.126 8.126 9.229 -0.000 0.000 -0.000 3/21504 80.0 6.503 6.503 7.405 -0.000 0.000 -0.000 3/21504 90.0 5.410 5.410 6.173 -0.000 0.000 -0.000 3/21504 100.0 4.632 4.632 5.292 -0.000 0.000 -0.000 3/21504 110.0 4.051 4.051 4.634 -0.000 0.000 -0.000 3/21504 120.0 3.603 3.603 4.126 -0.000 0.000 -0.000 3/21504 130.0 3.247 3.247 3.721 -0.000 0.000 -0.000 3/21504 140.0 2.957 2.957 3.391 -0.000 0.000 -0.000 3/21504 150.0 2.717 2.717 3.117 -0.000 0.000 -0.000 3/21504 160.0 2.514 2.514 2.885 -0.000 0.000 -0.000 3/21504 170.0 2.340 2.340 2.687 -0.000 0.000 -0.000 3/21504 180.0 2.190 2.190 2.515 -0.000 0.000 -0.000 3/21504 190.0 2.059 2.059 2.365 -0.000 0.000 -0.000 3/21504 200.0 1.943 1.943 2.232 -0.000 0.000 -0.000 3/21504 210.0 1.840 1.840 2.114 -0.000 0.000 -0.000 3/21504 220.0 1.747 1.747 2.008 -0.000 0.000 -0.000 3/21504 230.0 1.664 1.664 1.913 -0.000 0.000 -0.000 3/21504 240.0 1.589 1.589 1.826 -0.000 0.000 -0.000 3/21504 250.0 1.520 1.520 1.748 -0.000 0.000 -0.000 3/21504 260.0 1.457 1.457 1.675 -0.000 0.000 -0.000 3/21504 270.0 1.399 1.399 1.609 -0.000 0.000 -0.000 3/21504 280.0 1.346 1.346 1.548 -0.000 0.000 -0.000 3/21504 290.0 1.297 1.297 1.492 -0.000 0.000 -0.000 3/21504 300.0 1.251 1.251 1.439 -0.000 0.000 -0.000 3/21504 310.0 1.209 1.209 1.390 -0.000 0.000 -0.000 3/21504 320.0 1.169 1.169 1.345 -0.000 0.000 -0.000 3/21504 330.0 1.132 1.132 1.302 -0.000 0.000 -0.000 3/21504 340.0 1.097 1.097 1.262 -0.000 0.000 -0.000 3/21504 350.0 1.065 1.065 1.225 -0.000 0.000 -0.000 3/21504 360.0 1.034 1.034 1.190 -0.000 0.000 -0.000 3/21504 370.0 1.005 1.005 1.156 -0.000 0.000 -0.000 3/21504 380.0 0.978 0.978 1.125 -0.000 0.000 -0.000 3/21504 390.0 0.952 0.952 1.095 -0.000 0.000 -0.000 3/21504 400.0 0.927 0.927 1.067 -0.000 0.000 -0.000 3/21504 410.0 0.904 0.904 1.040 -0.000 0.000 -0.000 3/21504 420.0 0.882 0.882 1.015 -0.000 0.000 -0.000 3/21504 430.0 0.861 0.861 0.990 -0.000 0.000 -0.000 3/21504 440.0 0.841 0.841 0.967 -0.000 0.000 -0.000 3/21504 450.0 0.821 0.821 0.945 -0.000 0.000 -0.000 3/21504 460.0 0.803 0.803 0.924 -0.000 0.000 -0.000 3/21504 470.0 0.786 0.786 0.904 -0.000 0.000 -0.000 3/21504 480.0 0.769 0.769 0.885 -0.000 0.000 -0.000 3/21504 490.0 0.753 0.753 0.867 -0.000 0.000 -0.000 3/21504 500.0 0.738 0.738 0.849 -0.000 0.000 -0.000 3/21504 510.0 0.723 0.723 0.832 -0.000 0.000 -0.000 3/21504 520.0 0.709 0.709 0.816 -0.000 0.000 -0.000 3/21504 530.0 0.695 0.695 0.800 -0.000 0.000 -0.000 3/21504 540.0 0.682 0.682 0.785 -0.000 0.000 -0.000 3/21504 550.0 0.669 0.669 0.771 -0.000 0.000 -0.000 3/21504 560.0 0.657 0.657 0.757 -0.000 0.000 -0.000 3/21504 570.0 0.646 0.646 0.743 -0.000 0.000 -0.000 3/21504 580.0 0.634 0.634 0.730 -0.000 0.000 -0.000 3/21504 590.0 0.623 0.623 0.718 -0.000 0.000 -0.000 3/21504 600.0 0.613 0.613 0.705 -0.000 0.000 -0.000 3/21504 610.0 0.603 0.603 0.694 -0.000 0.000 -0.000 3/21504 620.0 0.593 0.593 0.682 -0.000 0.000 -0.000 3/21504 630.0 0.583 0.583 0.671 -0.000 0.000 -0.000 3/21504 640.0 0.574 0.574 0.661 -0.000 0.000 -0.000 3/21504 650.0 0.565 0.565 0.651 -0.000 0.000 -0.000 3/21504 660.0 0.556 0.556 0.641 -0.000 0.000 -0.000 3/21504 670.0 0.548 0.548 0.631 -0.000 0.000 -0.000 3/21504 680.0 0.540 0.540 0.622 -0.000 0.000 -0.000 3/21504 690.0 0.532 0.532 0.612 -0.000 0.000 -0.000 3/21504 700.0 0.524 0.524 0.604 -0.000 0.000 -0.000 3/21504 710.0 0.517 0.517 0.595 -0.000 0.000 -0.000 3/21504 720.0 0.510 0.510 0.587 -0.000 0.000 -0.000 3/21504 730.0 0.503 0.503 0.579 -0.000 0.000 -0.000 3/21504 740.0 0.496 0.496 0.571 -0.000 0.000 -0.000 3/21504 750.0 0.489 0.489 0.563 -0.000 0.000 -0.000 3/21504 760.0 0.483 0.483 0.556 -0.000 0.000 -0.000 3/21504 770.0 0.476 0.476 0.548 -0.000 0.000 -0.000 3/21504 780.0 0.470 0.470 0.541 -0.000 0.000 -0.000 3/21504 790.0 0.464 0.464 0.534 -0.000 0.000 -0.000 3/21504 800.0 0.458 0.458 0.528 -0.000 0.000 -0.000 3/21504 810.0 0.453 0.453 0.521 -0.000 0.000 -0.000 3/21504 820.0 0.447 0.447 0.515 -0.000 0.000 -0.000 3/21504 830.0 0.442 0.442 0.508 -0.000 0.000 -0.000 3/21504 840.0 0.436 0.436 0.502 -0.000 0.000 -0.000 3/21504 850.0 0.431 0.431 0.496 -0.000 0.000 -0.000 3/21504 860.0 0.426 0.426 0.491 -0.000 0.000 -0.000 3/21504 870.0 0.421 0.421 0.485 -0.000 0.000 -0.000 3/21504 880.0 0.416 0.416 0.479 -0.000 0.000 -0.000 3/21504 890.0 0.412 0.412 0.474 -0.000 0.000 -0.000 3/21504 900.0 0.407 0.407 0.469 -0.000 0.000 -0.000 3/21504 910.0 0.403 0.403 0.463 -0.000 0.000 -0.000 3/21504 920.0 0.398 0.398 0.458 -0.000 0.000 -0.000 3/21504 930.0 0.394 0.394 0.453 -0.000 0.000 -0.000 3/21504 940.0 0.390 0.390 0.449 -0.000 0.000 -0.000 3/21504 950.0 0.386 0.386 0.444 -0.000 0.000 -0.000 3/21504 960.0 0.381 0.381 0.439 -0.000 0.000 -0.000 3/21504 970.0 0.378 0.378 0.435 -0.000 0.000 -0.000 3/21504 980.0 0.374 0.374 0.430 -0.000 0.000 -0.000 3/21504 990.0 0.370 0.370 0.426 -0.000 0.000 -0.000 3/21504 1000.0 0.366 0.366 0.422 -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 09:24:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|