----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:24:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 -4.342111735000000 4.342111735000000 4.327460100000000 b 4.342111735000000 -4.342111735000000 4.327460100000000 c 4.342111735000000 4.342111735000000 -4.327460100000000 Atomic positions (fractional): *1 La 0.00433473056391 0.62500000000000 0.87933473056391 138.905 2 La 0.87500000000000 0.99566526943609 0.62066526943609 138.905 3 La 0.74566526943609 0.12500000000000 0.12066526943609 138.905 4 La 0.37500000000000 0.25433473056391 0.37933473056391 138.905 *5 S 0.11849731047301 0.36745225497503 0.09536443508810 32.065 6 S 0.77313287538491 0.52208781988693 0.40463556491190 32.065 7 S 0.63254774502497 0.72791218011307 0.75104505549797 32.065 8 S 0.47791218011307 0.88254774502497 0.25104505549798 32.065 9 S 0.27208781988693 0.02313287538491 0.90463556491190 32.065 10 S 0.97686712461509 0.88150268952699 0.24895494450202 32.065 11 S 0.63150268952699 0.22686712461509 0.74895494450203 32.065 12 S 0.11745225497503 0.36849731047301 0.59536443508810 32.065 *13 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 14 Sr 0.25000000000000 0.75000000000000 0.50000000000000 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.684223469999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.684223469999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.654920199999999 Atomic positions (fractional): *1 La 0.75000000000000 0.12933473056391 0.87500000000000 138.905 > 1 2 La 0.37066526943609 0.25000000000000 0.62500000000000 138.905 > 2 3 La 0.75000000000000 0.37066526943609 0.37500000000000 138.905 > 3 4 La 0.12933473056391 0.25000000000000 0.12500000000000 138.905 > 4 5 La 0.25000000000000 0.62933473056391 0.37500000000000 138.905 > 1 6 La 0.87066526943609 0.75000000000000 0.12500000000000 138.905 > 2 7 La 0.25000000000000 0.87066526943609 0.87500000000000 138.905 > 3 8 La 0.62933473056391 0.75000000000000 0.62500000000000 138.905 > 4 *9 S 0.17215968979506 0.92320474529304 0.19529256517997 32.065 > 5 10 S 0.07679525470696 0.32784031020494 0.44529256517997 32.065 > 6 11 S 0.42320474529304 0.32784031020494 0.30470743482003 32.065 > 7 12 S 0.32784031020494 0.92320474529304 0.55470743482003 32.065 > 8 13 S 0.32784031020494 0.57679525470696 0.69529256517997 32.065 > 9 14 S 0.07679525470696 0.17215968979506 0.80470743482003 32.065 > 10 15 S 0.17215968979506 0.57679525470696 0.05470743482003 32.065 > 11 16 S 0.42320474529304 0.17215968979506 0.94529256517997 32.065 > 12 17 S 0.67215968979506 0.42320474529304 0.69529256517997 32.065 > 5 18 S 0.57679525470696 0.82784031020494 0.94529256517997 32.065 > 6 19 S 0.92320474529304 0.82784031020494 0.80470743482003 32.065 > 7 20 S 0.82784031020494 0.42320474529304 0.05470743482003 32.065 > 8 21 S 0.82784031020494 0.07679525470696 0.19529256517997 32.065 > 9 22 S 0.57679525470696 0.67215968979506 0.30470743482003 32.065 > 10 23 S 0.67215968979506 0.07679525470696 0.55470743482003 32.065 > 11 24 S 0.92320474529304 0.67215968979506 0.44529256517997 32.065 > 12 *25 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 13 26 Sr 0.00000000000000 0.50000000000000 0.75000000000000 87.620 > 14 27 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 13 28 Sr 0.50000000000000 0.00000000000000 0.25000000000000 87.620 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.684223469999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.684223469999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.309840399999999 Atomic positions (fractional): *1 La 0.75000000000000 0.12933473056391 0.43750000000000 138.905 > 1 2 La 0.75000000000000 0.12933473056391 0.93750000000000 138.905 > 1 3 La 0.37066526943609 0.25000000000000 0.31250000000000 138.905 > 2 4 La 0.37066526943609 0.25000000000000 0.81250000000000 138.905 > 2 5 La 0.75000000000000 0.37066526943609 0.18750000000000 138.905 > 3 6 La 0.75000000000000 0.37066526943609 0.68750000000000 138.905 > 3 7 La 0.12933473056391 0.25000000000000 0.06250000000000 138.905 > 4 8 La 0.12933473056391 0.25000000000000 0.56250000000000 138.905 > 4 9 La 0.25000000000000 0.62933473056391 0.18750000000000 138.905 > 1 10 La 0.25000000000000 0.62933473056391 0.68750000000000 138.905 > 1 11 La 0.87066526943609 0.75000000000000 0.06250000000000 138.905 > 2 12 La 0.87066526943609 0.75000000000000 0.56250000000000 138.905 > 2 13 La 0.25000000000000 0.87066526943609 0.43750000000000 138.905 > 3 14 La 0.25000000000000 0.87066526943609 0.93750000000000 138.905 > 3 15 La 0.62933473056391 0.75000000000000 0.31250000000000 138.905 > 4 16 La 0.62933473056391 0.75000000000000 0.81250000000000 138.905 > 4 *17 S 0.17215968979506 0.92320474529304 0.09764628258999 32.065 > 5 18 S 0.17215968979506 0.92320474529304 0.59764628258999 32.065 > 5 19 S 0.07679525470696 0.32784031020494 0.22264628258999 32.065 > 6 20 S 0.07679525470696 0.32784031020494 0.72264628258999 32.065 > 6 21 S 0.42320474529304 0.32784031020494 0.15235371741001 32.065 > 7 22 S 0.42320474529304 0.32784031020494 0.65235371741001 32.065 > 7 23 S 0.32784031020494 0.92320474529304 0.27735371741001 32.065 > 8 24 S 0.32784031020494 0.92320474529304 0.77735371741001 32.065 > 8 25 S 0.32784031020494 0.57679525470696 0.34764628258999 32.065 > 9 26 S 0.32784031020494 0.57679525470696 0.84764628258999 32.065 > 9 27 S 0.07679525470696 0.17215968979506 0.40235371741001 32.065 > 10 28 S 0.07679525470696 0.17215968979506 0.90235371741001 32.065 > 10 29 S 0.17215968979506 0.57679525470696 0.02735371741001 32.065 > 11 30 S 0.17215968979506 0.57679525470696 0.52735371741001 32.065 > 11 31 S 0.42320474529304 0.17215968979506 0.47264628258999 32.065 > 12 32 S 0.42320474529304 0.17215968979506 0.97264628258999 32.065 > 12 33 S 0.67215968979506 0.42320474529304 0.34764628258999 32.065 > 5 34 S 0.67215968979506 0.42320474529304 0.84764628258999 32.065 > 5 35 S 0.57679525470696 0.82784031020494 0.47264628258999 32.065 > 6 36 S 0.57679525470696 0.82784031020494 0.97264628258999 32.065 > 6 37 S 0.92320474529304 0.82784031020494 0.40235371741001 32.065 > 7 38 S 0.92320474529304 0.82784031020494 0.90235371741001 32.065 > 7 39 S 0.82784031020494 0.42320474529304 0.02735371741001 32.065 > 8 40 S 0.82784031020494 0.42320474529304 0.52735371741001 32.065 > 8 41 S 0.82784031020494 0.07679525470696 0.09764628258999 32.065 > 9 42 S 0.82784031020494 0.07679525470696 0.59764628258999 32.065 > 9 43 S 0.57679525470696 0.67215968979506 0.15235371741001 32.065 > 10 44 S 0.57679525470696 0.67215968979506 0.65235371741001 32.065 > 10 45 S 0.67215968979506 0.07679525470696 0.27735371741001 32.065 > 11 46 S 0.67215968979506 0.07679525470696 0.77735371741001 32.065 > 11 47 S 0.92320474529304 0.67215968979506 0.22264628258999 32.065 > 12 48 S 0.92320474529304 0.67215968979506 0.72264628258999 32.065 > 12 *49 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 13 50 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 13 51 Sr 0.00000000000000 0.50000000000000 0.37500000000000 87.620 > 14 52 Sr 0.00000000000000 0.50000000000000 0.87500000000000 87.620 > 14 53 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 13 54 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 13 55 Sr 0.50000000000000 0.00000000000000 0.12500000000000 87.620 > 14 56 Sr 0.50000000000000 0.00000000000000 0.62500000000000 87.620 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.6747749 0.0000000 0.0000000 0.0000000 7.6747749 0.0000000 0.0000000 0.0000000 7.5558506 -------------------------- Born effective charges -------------------------- 1 La 4.3159571 0.0000000 0.3672549 0.0000000 3.8956618 0.0000000 0.3432636 0.0000000 3.9884029 2 La 3.8956618 0.0000000 0.0000000 0.0000000 4.3159571 -0.3672549 0.0000000 -0.3432636 3.9884029 3 La 4.3159571 0.0000000 -0.3672549 0.0000000 3.8956618 0.0000000 -0.3432636 0.0000000 3.9884029 4 La 3.8956618 0.0000000 0.0000000 0.0000000 4.3159571 0.3672549 0.0000000 0.3432636 3.9884029 5 S -2.3247512 -0.1049339 0.1642918 -0.1014316 -2.9931556 0.2294484 0.0703611 0.3563924 -2.6857409 6 S -2.9931556 -0.1014316 -0.2294484 -0.1049339 -2.3247512 -0.1642918 -0.3563924 -0.0703611 -2.6857409 7 S -2.9931556 0.1014316 -0.2294484 0.1049339 -2.3247512 0.1642918 -0.3563924 0.0703611 -2.6857409 8 S -2.3247512 0.1049339 0.1642918 0.1014316 -2.9931556 -0.2294484 0.0703611 -0.3563924 -2.6857409 9 S -2.3247512 -0.1049339 -0.1642918 -0.1014316 -2.9931556 -0.2294484 -0.0703611 -0.3563924 -2.6857409 10 S -2.9931556 0.1014316 0.2294484 0.1049339 -2.3247512 -0.1642918 0.3563924 -0.0703611 -2.6857409 11 S -2.3247512 0.1049339 -0.1642918 0.1014316 -2.9931556 0.2294484 -0.0703611 0.3563924 -2.6857409 12 S -2.9931556 -0.1014316 0.2294484 -0.1049339 -2.3247512 0.1642918 0.3563924 0.0703611 -2.6857409 13 Sr 2.4241949 0.0824912 0.0000000 -0.0824912 2.4241949 0.0000000 0.0000000 0.0000000 2.7661580 14 Sr 2.4241949 -0.0824912 0.0000000 0.0824912 2.4241949 0.0000000 0.0000000 0.0000000 2.7661580 ---------------------------------------------------------------------------- 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: 0.251 Solver_block: 200 / 240 - Time: 0.314 Solver_block: 240 / 240 - Time: 0.138 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.807 --------------------------------- 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 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:24:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:24:26]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: 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 -4.342111735000000 4.342111735000000 4.327460100000000 b 4.342111735000000 -4.342111735000000 4.327460100000000 c 4.342111735000000 4.342111735000000 -4.327460100000000 Atomic positions (fractional): 1 La 0.00433473056391 0.62500000000000 0.87933473056391 138.905 2 La 0.87500000000000 0.99566526943609 0.62066526943609 138.905 3 La 0.74566526943609 0.12500000000000 0.12066526943609 138.905 4 La 0.37500000000000 0.25433473056391 0.37933473056391 138.905 5 S 0.11849731047301 0.36745225497503 0.09536443508810 32.065 6 S 0.77313287538491 0.52208781988693 0.40463556491190 32.065 7 S 0.63254774502497 0.72791218011307 0.75104505549797 32.065 8 S 0.47791218011307 0.88254774502497 0.25104505549798 32.065 9 S 0.27208781988693 0.02313287538491 0.90463556491190 32.065 10 S 0.97686712461509 0.88150268952699 0.24895494450202 32.065 11 S 0.63150268952699 0.22686712461509 0.74895494450203 32.065 12 S 0.11745225497503 0.36849731047301 0.59536443508810 32.065 13 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 14 Sr 0.25000000000000 0.75000000000000 0.50000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.684223469999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.684223469999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.309840399999999 Atomic positions (fractional): 1 La 0.75000000000000 0.12933473056391 0.43750000000000 138.905 > 1 2 La 0.75000000000000 0.12933473056391 0.93750000000000 138.905 > 1 3 La 0.37066526943609 0.25000000000000 0.31250000000000 138.905 > 3 4 La 0.37066526943609 0.25000000000000 0.81250000000000 138.905 > 3 5 La 0.75000000000000 0.37066526943609 0.18750000000000 138.905 > 5 6 La 0.75000000000000 0.37066526943609 0.68750000000000 138.905 > 5 7 La 0.12933473056391 0.25000000000000 0.06250000000000 138.905 > 7 8 La 0.12933473056391 0.25000000000000 0.56250000000000 138.905 > 7 9 La 0.25000000000000 0.62933473056391 0.18750000000000 138.905 > 1 10 La 0.25000000000000 0.62933473056391 0.68750000000000 138.905 > 1 11 La 0.87066526943609 0.75000000000000 0.06250000000000 138.905 > 3 12 La 0.87066526943609 0.75000000000000 0.56250000000000 138.905 > 3 13 La 0.25000000000000 0.87066526943609 0.43750000000000 138.905 > 5 14 La 0.25000000000000 0.87066526943609 0.93750000000000 138.905 > 5 15 La 0.62933473056391 0.75000000000000 0.31250000000000 138.905 > 7 16 La 0.62933473056391 0.75000000000000 0.81250000000000 138.905 > 7 17 S 0.17215968979506 0.92320474529304 0.09764628258999 32.065 > 17 18 S 0.17215968979506 0.92320474529304 0.59764628258999 32.065 > 17 19 S 0.07679525470696 0.32784031020494 0.22264628258999 32.065 > 19 20 S 0.07679525470696 0.32784031020494 0.72264628258999 32.065 > 19 21 S 0.42320474529304 0.32784031020494 0.15235371741001 32.065 > 21 22 S 0.42320474529304 0.32784031020494 0.65235371741001 32.065 > 21 23 S 0.32784031020494 0.92320474529304 0.27735371741001 32.065 > 23 24 S 0.32784031020494 0.92320474529304 0.77735371741001 32.065 > 23 25 S 0.32784031020494 0.57679525470696 0.34764628258999 32.065 > 25 26 S 0.32784031020494 0.57679525470696 0.84764628258999 32.065 > 25 27 S 0.07679525470696 0.17215968979506 0.40235371741001 32.065 > 27 28 S 0.07679525470696 0.17215968979506 0.90235371741001 32.065 > 27 29 S 0.17215968979506 0.57679525470696 0.02735371741001 32.065 > 29 30 S 0.17215968979506 0.57679525470696 0.52735371741001 32.065 > 29 31 S 0.42320474529304 0.17215968979506 0.47264628258999 32.065 > 31 32 S 0.42320474529304 0.17215968979506 0.97264628258999 32.065 > 31 33 S 0.67215968979506 0.42320474529304 0.34764628258999 32.065 > 17 34 S 0.67215968979506 0.42320474529304 0.84764628258999 32.065 > 17 35 S 0.57679525470696 0.82784031020494 0.47264628258999 32.065 > 19 36 S 0.57679525470696 0.82784031020494 0.97264628258999 32.065 > 19 37 S 0.92320474529304 0.82784031020494 0.40235371741001 32.065 > 21 38 S 0.92320474529304 0.82784031020494 0.90235371741001 32.065 > 21 39 S 0.82784031020494 0.42320474529304 0.02735371741001 32.065 > 23 40 S 0.82784031020494 0.42320474529304 0.52735371741001 32.065 > 23 41 S 0.82784031020494 0.07679525470696 0.09764628258999 32.065 > 25 42 S 0.82784031020494 0.07679525470696 0.59764628258999 32.065 > 25 43 S 0.57679525470696 0.67215968979506 0.15235371741001 32.065 > 27 44 S 0.57679525470696 0.67215968979506 0.65235371741001 32.065 > 27 45 S 0.67215968979506 0.07679525470696 0.27735371741001 32.065 > 29 46 S 0.67215968979506 0.07679525470696 0.77735371741001 32.065 > 29 47 S 0.92320474529304 0.67215968979506 0.22264628258999 32.065 > 31 48 S 0.92320474529304 0.67215968979506 0.72264628258999 32.065 > 31 49 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 49 50 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 49 51 Sr 0.00000000000000 0.50000000000000 0.37500000000000 87.620 > 51 52 Sr 0.00000000000000 0.50000000000000 0.87500000000000 87.620 > 51 53 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 49 54 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 49 55 Sr 0.50000000000000 0.00000000000000 0.12500000000000 87.620 > 51 56 Sr 0.50000000000000 0.00000000000000 0.62500000000000 87.620 > 51 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.6747749 0.0000000 0.0000000 0.0000000 7.6747749 0.0000000 0.0000000 0.0000000 7.5558506 -------------------------- Born effective charges -------------------------- 1 La 4.3159571 0.0000000 0.3672549 0.0000000 3.8956618 0.0000000 0.3432636 0.0000000 3.9884029 2 La 3.8956618 0.0000000 0.0000000 0.0000000 4.3159571 -0.3672549 0.0000000 -0.3432636 3.9884029 3 La 4.3159571 0.0000000 -0.3672549 0.0000000 3.8956618 0.0000000 -0.3432636 0.0000000 3.9884029 4 La 3.8956618 0.0000000 0.0000000 0.0000000 4.3159571 0.3672549 0.0000000 0.3432636 3.9884029 5 S -2.3247512 -0.1049339 0.1642918 -0.1014316 -2.9931556 0.2294484 0.0703611 0.3563924 -2.6857409 6 S -2.9931556 -0.1014316 -0.2294484 -0.1049339 -2.3247512 -0.1642918 -0.3563924 -0.0703611 -2.6857409 7 S -2.9931556 0.1014316 -0.2294484 0.1049339 -2.3247512 0.1642918 -0.3563924 0.0703611 -2.6857409 8 S -2.3247512 0.1049339 0.1642918 0.1014316 -2.9931556 -0.2294484 0.0703611 -0.3563924 -2.6857409 9 S -2.3247512 -0.1049339 -0.1642918 -0.1014316 -2.9931556 -0.2294484 -0.0703611 -0.3563924 -2.6857409 10 S -2.9931556 0.1014316 0.2294484 0.1049339 -2.3247512 -0.1642918 0.3563924 -0.0703611 -2.6857409 11 S -2.3247512 0.1049339 -0.1642918 0.1014316 -2.9931556 0.2294484 -0.0703611 0.3563924 -2.6857409 12 S -2.9931556 -0.1014316 0.2294484 -0.1049339 -2.3247512 0.1642918 0.3563924 0.0703611 -2.6857409 13 Sr 2.4241949 0.0824912 0.0000000 -0.0824912 2.4241949 0.0000000 0.0000000 0.0000000 2.7661580 14 Sr 2.4241949 -0.0824912 0.0000000 0.0824912 2.4241949 0.0000000 0.0000000 0.0000000 2.7661580 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) 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 09:24:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:24:31]------------------------- 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 -4.342111735000000 4.342111735000000 4.327460100000000 b 4.342111735000000 -4.342111735000000 4.327460100000000 c 4.342111735000000 4.342111735000000 -4.327460100000000 Atomic positions (fractional): 1 La 0.00433473056391 0.62500000000000 0.87933473056391 138.905 2 La 0.87500000000000 0.99566526943609 0.62066526943609 138.905 3 La 0.74566526943609 0.12500000000000 0.12066526943609 138.905 4 La 0.37500000000000 0.25433473056391 0.37933473056391 138.905 5 S 0.11849731047301 0.36745225497503 0.09536443508810 32.065 6 S 0.77313287538491 0.52208781988693 0.40463556491190 32.065 7 S 0.63254774502497 0.72791218011307 0.75104505549797 32.065 8 S 0.47791218011307 0.88254774502497 0.25104505549798 32.065 9 S 0.27208781988693 0.02313287538491 0.90463556491190 32.065 10 S 0.97686712461509 0.88150268952699 0.24895494450202 32.065 11 S 0.63150268952699 0.22686712461509 0.74895494450203 32.065 12 S 0.11745225497503 0.36849731047301 0.59536443508810 32.065 13 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 14 Sr 0.25000000000000 0.75000000000000 0.50000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.684223469999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.684223469999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.309840399999999 Atomic positions (fractional): 1 La 0.75000000000000 0.12933473056391 0.43750000000000 138.905 > 1 2 La 0.75000000000000 0.12933473056391 0.93750000000000 138.905 > 1 3 La 0.37066526943609 0.25000000000000 0.31250000000000 138.905 > 3 4 La 0.37066526943609 0.25000000000000 0.81250000000000 138.905 > 3 5 La 0.75000000000000 0.37066526943609 0.18750000000000 138.905 > 5 6 La 0.75000000000000 0.37066526943609 0.68750000000000 138.905 > 5 7 La 0.12933473056391 0.25000000000000 0.06250000000000 138.905 > 7 8 La 0.12933473056391 0.25000000000000 0.56250000000000 138.905 > 7 9 La 0.25000000000000 0.62933473056391 0.18750000000000 138.905 > 1 10 La 0.25000000000000 0.62933473056391 0.68750000000000 138.905 > 1 11 La 0.87066526943609 0.75000000000000 0.06250000000000 138.905 > 3 12 La 0.87066526943609 0.75000000000000 0.56250000000000 138.905 > 3 13 La 0.25000000000000 0.87066526943609 0.43750000000000 138.905 > 5 14 La 0.25000000000000 0.87066526943609 0.93750000000000 138.905 > 5 15 La 0.62933473056391 0.75000000000000 0.31250000000000 138.905 > 7 16 La 0.62933473056391 0.75000000000000 0.81250000000000 138.905 > 7 17 S 0.17215968979506 0.92320474529304 0.09764628258999 32.065 > 17 18 S 0.17215968979506 0.92320474529304 0.59764628258999 32.065 > 17 19 S 0.07679525470696 0.32784031020494 0.22264628258999 32.065 > 19 20 S 0.07679525470696 0.32784031020494 0.72264628258999 32.065 > 19 21 S 0.42320474529304 0.32784031020494 0.15235371741001 32.065 > 21 22 S 0.42320474529304 0.32784031020494 0.65235371741001 32.065 > 21 23 S 0.32784031020494 0.92320474529304 0.27735371741001 32.065 > 23 24 S 0.32784031020494 0.92320474529304 0.77735371741001 32.065 > 23 25 S 0.32784031020494 0.57679525470696 0.34764628258999 32.065 > 25 26 S 0.32784031020494 0.57679525470696 0.84764628258999 32.065 > 25 27 S 0.07679525470696 0.17215968979506 0.40235371741001 32.065 > 27 28 S 0.07679525470696 0.17215968979506 0.90235371741001 32.065 > 27 29 S 0.17215968979506 0.57679525470696 0.02735371741001 32.065 > 29 30 S 0.17215968979506 0.57679525470696 0.52735371741001 32.065 > 29 31 S 0.42320474529304 0.17215968979506 0.47264628258999 32.065 > 31 32 S 0.42320474529304 0.17215968979506 0.97264628258999 32.065 > 31 33 S 0.67215968979506 0.42320474529304 0.34764628258999 32.065 > 17 34 S 0.67215968979506 0.42320474529304 0.84764628258999 32.065 > 17 35 S 0.57679525470696 0.82784031020494 0.47264628258999 32.065 > 19 36 S 0.57679525470696 0.82784031020494 0.97264628258999 32.065 > 19 37 S 0.92320474529304 0.82784031020494 0.40235371741001 32.065 > 21 38 S 0.92320474529304 0.82784031020494 0.90235371741001 32.065 > 21 39 S 0.82784031020494 0.42320474529304 0.02735371741001 32.065 > 23 40 S 0.82784031020494 0.42320474529304 0.52735371741001 32.065 > 23 41 S 0.82784031020494 0.07679525470696 0.09764628258999 32.065 > 25 42 S 0.82784031020494 0.07679525470696 0.59764628258999 32.065 > 25 43 S 0.57679525470696 0.67215968979506 0.15235371741001 32.065 > 27 44 S 0.57679525470696 0.67215968979506 0.65235371741001 32.065 > 27 45 S 0.67215968979506 0.07679525470696 0.27735371741001 32.065 > 29 46 S 0.67215968979506 0.07679525470696 0.77735371741001 32.065 > 29 47 S 0.92320474529304 0.67215968979506 0.22264628258999 32.065 > 31 48 S 0.92320474529304 0.67215968979506 0.72264628258999 32.065 > 31 49 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 49 50 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 49 51 Sr 0.00000000000000 0.50000000000000 0.37500000000000 87.620 > 51 52 Sr 0.00000000000000 0.50000000000000 0.87500000000000 87.620 > 51 53 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 49 54 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 49 55 Sr 0.50000000000000 0.00000000000000 0.12500000000000 87.620 > 51 56 Sr 0.50000000000000 0.00000000000000 0.62500000000000 87.620 > 51 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.6747749 0.0000000 0.0000000 0.0000000 7.6747749 0.0000000 0.0000000 0.0000000 7.5558506 -------------------------- Born effective charges -------------------------- 1 La 4.3159571 0.0000000 0.3672549 0.0000000 3.8956618 0.0000000 0.3432636 0.0000000 3.9884029 2 La 3.8956618 0.0000000 0.0000000 0.0000000 4.3159571 -0.3672549 0.0000000 -0.3432636 3.9884029 3 La 4.3159571 0.0000000 -0.3672549 0.0000000 3.8956618 0.0000000 -0.3432636 0.0000000 3.9884029 4 La 3.8956618 0.0000000 0.0000000 0.0000000 4.3159571 0.3672549 0.0000000 0.3432636 3.9884029 5 S -2.3247512 -0.1049339 0.1642918 -0.1014316 -2.9931556 0.2294484 0.0703611 0.3563924 -2.6857409 6 S -2.9931556 -0.1014316 -0.2294484 -0.1049339 -2.3247512 -0.1642918 -0.3563924 -0.0703611 -2.6857409 7 S -2.9931556 0.1014316 -0.2294484 0.1049339 -2.3247512 0.1642918 -0.3563924 0.0703611 -2.6857409 8 S -2.3247512 0.1049339 0.1642918 0.1014316 -2.9931556 -0.2294484 0.0703611 -0.3563924 -2.6857409 9 S -2.3247512 -0.1049339 -0.1642918 -0.1014316 -2.9931556 -0.2294484 -0.0703611 -0.3563924 -2.6857409 10 S -2.9931556 0.1014316 0.2294484 0.1049339 -2.3247512 -0.1642918 0.3563924 -0.0703611 -2.6857409 11 S -2.3247512 0.1049339 -0.1642918 0.1014316 -2.9931556 0.2294484 -0.0703611 0.3563924 -2.6857409 12 S -2.9931556 -0.1014316 0.2294484 -0.1049339 -2.3247512 0.1642918 0.3563924 0.0703611 -2.6857409 13 Sr 2.4241949 0.0824912 0.0000000 -0.0824912 2.4241949 0.0000000 0.0000000 0.0000000 2.7661580 14 Sr 2.4241949 -0.0824912 0.0000000 0.0824912 2.4241949 0.0000000 0.0000000 0.0000000 2.7661580 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.60, Number of G-points: 321, Lambda: 0.17 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: 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 6.10e-05 6.10e-05 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 2.622 ( 0.000 0.000 0.000) 0.000 2.693 ( 0.000 0.000 0.000) 0.000 2.693 ( 0.000 0.000 0.000) 0.000 2.702 ( 0.000 0.000 0.000) 0.000 2.929 ( 0.000 0.000 0.000) 0.000 2.931 ( 0.000 0.000 0.000) 0.000 3.279 ( 0.000 0.000 0.000) 0.000 3.279 ( 0.000 0.000 0.000) 0.000 3.751 ( 0.000 0.000 0.000) 0.000 3.971 ( 0.000 0.000 0.000) 0.000 4.058 ( 0.000 0.000 0.000) 0.000 4.058 ( 0.000 0.000 0.000) 0.000 4.221 ( -0.000 -0.000 0.000) 0.000 4.221 ( 0.000 0.000 0.000) 0.000 4.250 ( -0.000 -0.000 0.000) 0.000 5.025 ( 0.000 0.000 0.000) 0.000 5.319 ( 0.000 0.000 0.000) 0.000 5.319 ( 0.000 -0.000 0.000) 0.000 5.386 ( 0.000 0.000 0.000) 0.000 5.433 ( 0.000 0.000 0.000) 0.000 5.452 ( -0.000 0.000 0.000) 0.000 5.452 ( -0.000 -0.000 0.000) 0.000 5.632 ( 0.000 0.000 0.000) 0.000 5.632 ( 0.000 0.000 0.000) 0.000 5.849 ( 0.000 0.000 0.000) 0.000 6.207 ( -0.000 -0.000 0.000) 0.000 6.379 ( 0.000 0.000 0.000) 0.000 6.379 ( 0.000 0.000 0.000) 0.000 6.532 ( 0.000 0.000 0.000) 0.000 6.703 ( 0.000 0.000 0.000) 0.000 6.703 ( 0.000 -0.000 0.000) 0.000 6.999 ( 0.000 0.000 0.000) 0.000 7.149 ( 0.000 -0.000 0.000) 0.000 7.507 ( -0.000 -0.000 0.000) 0.000 7.580 ( 0.000 0.000 0.000) 0.000 7.917 ( 0.000 -0.000 0.000) 0.000 8.202 ( 0.000 0.000 0.000) 0.000 8.202 ( 0.000 0.000 0.000) 0.000 8.409 ( -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: 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 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( -0.000 16.226 19.526) 25.388 0.571 ( -0.000 19.640 19.239) 27.493 0.988 ( -0.000 29.851 37.223) 47.713 2.523 ( 0.000 -3.824 -5.311) 6.544 2.677 ( 0.000 -2.187 -0.570) 2.260 2.696 ( -0.000 0.301 -0.067) 0.309 2.769 ( -0.000 -1.522 5.293) 5.508 2.879 ( 0.000 1.320 -3.441) 3.685 2.998 ( -0.000 0.208 4.373) 4.378 3.256 ( 0.000 -1.290 -2.062) 2.432 3.298 ( 0.000 2.490 -3.369) 4.189 3.601 ( 0.000 0.005 -10.749) 10.749 3.917 ( 0.000 -6.742 -4.333) 8.014 3.952 ( 0.000 -3.554 -7.918) 8.679 4.154 ( -0.000 5.214 5.790) 7.792 4.280 ( -0.000 -0.232 3.483) 3.491 4.296 ( -0.000 1.510 4.523) 4.769 4.320 ( 0.000 -2.774 1.261) 3.047 5.025 ( -0.000 -1.958 1.893) 2.723 5.285 ( 0.000 -3.805 -0.775) 3.883 5.373 ( 0.000 2.071 -4.044) 4.544 5.384 ( 0.000 -2.532 1.974) 3.210 5.455 ( -0.000 0.598 1.315) 1.445 5.476 ( -0.000 1.208 0.879) 1.494 5.505 ( -0.000 3.965 2.649) 4.769 5.626 ( -0.000 -1.399 1.467) 2.027 5.700 ( 0.000 5.122 -8.063) 9.552 6.163 ( 0.000 -3.000 -2.138) 3.684 6.319 ( 0.000 -5.074 -1.491) 5.289 6.356 ( 0.000 -2.244 0.896) 2.416 6.565 ( -0.000 7.028 0.644) 7.057 6.731 ( -0.000 0.968 3.089) 3.237 6.810 ( -0.000 11.096 1.189) 11.159 7.027 ( -0.000 3.537 -0.026) 3.537 7.164 ( -0.000 0.518 1.453) 1.542 7.491 ( 0.000 -0.681 -1.676) 1.809 7.558 ( 0.000 0.072 -2.831) 2.832 7.912 ( 0.000 0.816 -1.781) 1.960 8.175 ( 0.000 -2.982 -0.349) 3.002 8.188 ( 0.000 -1.240 0.108) 1.245 8.379 ( 0.000 -6.488 2.331) 6.894 8.669 ( 0.000 -7.756 5.852) 9.716 ======================= Grid point 2 (3/59) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( -0.000 15.245 18.403) 23.898 1.110 ( -0.000 18.065 17.273) 24.993 1.908 ( -0.000 26.628 32.496) 42.012 2.394 ( 0.000 -5.500 -2.795) 6.169 2.621 ( 0.000 -4.809 -1.814) 5.140 2.677 ( 0.000 -1.567 -1.580) 2.225 2.793 ( -0.000 -1.125 1.537) 1.905 2.867 ( 0.000 0.003 -1.665) 1.665 3.016 ( 0.000 0.152 -1.468) 1.476 3.225 ( -0.000 0.688 1.502) 1.652 3.264 ( 0.000 0.147 -2.445) 2.450 3.520 ( 0.000 3.533 -7.815) 8.576 3.740 ( 0.000 -5.601 -7.297) 9.198 3.798 ( 0.000 -0.713 -6.047) 6.089 4.206 ( 0.000 -5.585 -0.744) 5.634 4.242 ( 0.000 -2.738 -1.653) 3.198 4.349 ( -0.000 0.658 3.189) 3.256 4.390 ( -0.000 1.882 3.098) 3.624 5.019 ( 0.000 -3.315 2.224) 3.992 5.205 ( 0.000 -5.987 0.730) 6.032 5.335 ( 0.000 1.290 -4.536) 4.715 5.374 ( 0.000 -2.030 1.763) 2.689 5.492 ( -0.000 0.548 0.666) 0.863 5.499 ( -0.000 -0.879 3.343) 3.457 5.589 ( -0.000 1.230 0.863) 1.503 5.645 ( 0.000 -0.047 -2.084) 2.085 5.690 ( -0.000 3.667 5.007) 6.206 6.084 ( 0.000 -2.946 -2.065) 3.598 6.223 ( 0.000 -4.007 -2.220) 4.581 6.362 ( -0.000 -0.269 2.393) 2.409 6.684 ( -0.000 6.790 1.923) 7.057 6.816 ( -0.000 2.614 4.686) 5.366 7.005 ( -0.000 11.312 2.144) 11.513 7.082 ( -0.000 3.156 0.171) 3.160 7.203 ( -0.000 1.498 2.151) 2.621 7.432 ( 0.000 -1.861 -3.907) 4.327 7.516 ( 0.000 1.251 -3.701) 3.907 7.880 ( 0.000 -0.740 -3.084) 3.171 8.113 ( 0.000 -4.144 -0.451) 4.169 8.182 ( -0.000 0.165 0.397) 0.430 8.292 ( 0.000 -9.651 2.161) 9.890 8.626 ( 0.000 -2.348 -1.677) 2.885 ======================= Grid point 3 (4/59) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( -0.000 12.672 15.563) 20.070 1.571 ( -0.000 14.758 12.846) 19.566 2.271 ( 0.000 -5.678 -1.483) 5.869 2.432 ( 0.000 -9.978 -8.211) 12.922 2.578 ( -0.000 6.683 0.493) 6.701 2.678 ( -0.000 6.504 13.908) 15.354 2.749 ( 0.000 -1.359 -0.733) 1.544 2.887 ( -0.000 2.022 3.698) 4.215 3.078 ( -0.000 4.896 5.009) 7.004 3.240 ( 0.000 1.233 -2.192) 2.515 3.311 ( -0.000 5.127 4.758) 6.995 3.418 ( 0.000 -1.131 -5.712) 5.823 3.553 ( 0.000 -5.110 -7.329) 8.935 3.800 ( -0.000 5.541 -0.885) 5.611 4.057 ( 0.000 -12.180 -8.801) 15.027 4.096 ( 0.000 -4.158 -3.745) 5.596 4.397 ( -0.000 -0.352 2.821) 2.843 4.432 ( -0.000 0.186 0.732) 0.756 4.991 ( 0.000 -2.704 0.506) 2.751 5.166 ( -0.000 -3.643 3.599) 5.121 5.283 ( 0.000 1.098 -4.800) 4.924 5.385 ( -0.000 -0.069 1.898) 1.899 5.492 ( 0.000 -0.117 -1.034) 1.041 5.500 ( 0.000 -2.763 -0.098) 2.765 5.601 ( -0.000 -0.240 2.550) 2.562 5.654 ( -0.000 0.506 0.912) 1.043 5.816 ( -0.000 3.384 3.163) 4.632 6.041 ( 0.000 -1.794 1.333) 2.235 6.148 ( 0.000 -0.975 -3.033) 3.186 6.396 ( -0.000 0.727 0.995) 1.232 6.821 ( -0.000 6.104 4.161) 7.388 6.930 ( -0.000 3.293 4.910) 5.912 7.093 ( 0.000 -1.545 -1.152) 1.927 7.140 ( -0.000 3.691 0.339) 3.706 7.280 ( -0.000 2.405 1.549) 2.861 7.347 ( 0.000 -0.102 -2.902) 2.904 7.509 ( -0.000 5.611 -2.921) 6.326 7.794 ( 0.000 -5.564 -2.227) 5.993 8.064 ( 0.000 -2.135 0.277) 2.153 8.152 ( 0.000 -4.071 -3.189) 5.172 8.234 ( -0.000 -1.946 4.339) 4.755 8.558 ( 0.000 -1.589 -3.397) 3.751 ======================= Grid point 4 (5/59) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.734 ( -0.000 0.000 0.000) 0.000 1.823 ( -0.000 0.000 0.000) 0.000 2.207 ( -0.000 0.000 0.000) 0.000 2.214 ( -0.000 0.000 0.000) 0.000 2.540 ( -0.000 0.000 0.000) 0.000 2.738 ( -0.000 0.000 0.000) 0.000 2.835 ( 0.000 -0.000 -0.000) 0.000 2.982 ( -0.000 0.000 0.000) 0.000 3.197 ( 0.000 -0.000 -0.000) 0.000 3.202 ( -0.000 0.000 0.000) 0.000 3.402 ( -0.000 0.000 0.000) 0.000 3.406 ( 0.000 -0.000 -0.000) 0.000 3.618 ( 0.000 -0.000 -0.000) 0.000 3.678 ( -0.000 0.000 0.000) 0.000 3.864 ( -0.000 0.000 0.000) 0.000 4.024 ( -0.000 0.000 0.000) 0.000 4.420 ( 0.000 0.000 -0.000) 0.000 4.429 ( -0.000 0.000 0.000) 0.000 4.974 ( -0.000 0.000 0.000) 0.000 5.177 ( -0.000 0.000 0.000) 0.000 5.247 ( -0.000 0.000 0.000) 0.000 5.417 ( 0.000 -0.000 -0.000) 0.000 5.446 ( -0.000 0.000 0.000) 0.000 5.492 ( -0.000 0.000 0.000) 0.000 5.627 ( -0.000 0.000 0.000) 0.000 5.662 ( -0.000 0.000 0.000) 0.000 5.863 ( -0.000 0.000 0.000) 0.000 6.045 ( -0.000 0.000 -0.000) 0.000 6.120 ( -0.000 0.000 0.000) 0.000 6.406 ( -0.000 0.000 0.000) 0.000 6.937 ( -0.000 0.000 0.000) 0.000 7.014 ( -0.000 0.000 0.000) 0.000 7.034 ( -0.000 0.000 0.000) 0.000 7.142 ( -0.000 0.000 0.000) 0.000 7.273 ( -0.000 0.000 0.000) 0.000 7.361 ( -0.000 0.000 0.000) 0.000 7.573 ( -0.000 0.000 0.000) 0.000 7.702 ( -0.000 0.000 0.000) 0.000 8.057 ( -0.000 0.000 0.000) 0.000 8.080 ( -0.000 0.000 0.000) 0.000 8.266 ( -0.000 0.000 0.000) 0.000 8.512 ( -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: 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 6.10e-05 6.10e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( 10.333 10.333 20.734) 25.366 0.947 ( 10.946 10.946 20.046) 25.327 1.697 ( 14.953 14.953 38.706) 44.106 2.435 ( -2.173 -2.173 -3.480) 4.642 2.665 ( -1.419 -1.419 -0.984) 2.236 2.686 ( -0.207 -0.207 -0.333) 0.444 2.813 ( -0.862 -0.862 -3.141) 3.369 2.858 ( -0.164 -0.164 4.802) 4.807 2.990 ( -4.524 -4.524 -3.040) 7.084 3.227 ( 0.055 0.055 1.147) 1.150 3.280 ( 3.047 3.047 -4.444) 6.190 3.483 ( 3.222 3.222 -6.593) 8.014 3.793 ( -2.386 -2.386 -8.125) 8.797 3.794 ( -1.882 -1.882 -10.019) 10.367 4.255 ( -2.957 -2.957 -4.206) 5.931 4.263 ( -0.033 -0.033 5.280) 5.280 4.349 ( 0.390 0.390 2.002) 2.077 4.364 ( 1.020 1.020 4.229) 4.468 5.051 ( -2.199 -2.199 3.581) 4.743 5.255 ( -2.249 -2.249 -1.857) 3.683 5.302 ( -0.790 -0.790 -3.189) 3.379 5.401 ( -3.104 -3.104 2.924) 5.274 5.467 ( -0.772 -0.772 2.220) 2.474 5.501 ( -0.653 -0.653 3.154) 3.287 5.589 ( 2.345 2.345 1.828) 3.787 5.643 ( -0.926 -0.926 1.694) 2.141 5.664 ( 0.820 0.820 1.988) 2.302 6.110 ( -1.209 -1.209 -3.249) 3.671 6.275 ( -3.597 -3.597 -0.786) 5.147 6.346 ( -0.742 -0.742 -0.812) 1.327 6.621 ( 3.537 3.537 3.847) 6.310 6.835 ( 3.425 3.425 3.513) 5.984 6.893 ( 7.103 7.103 4.657) 11.072 7.050 ( 2.947 2.947 -0.100) 4.169 7.198 ( 0.744 0.744 2.225) 2.461 7.447 ( -0.184 -0.184 -4.324) 4.332 7.509 ( 0.543 0.543 -4.015) 4.088 7.875 ( 1.114 1.114 -4.030) 4.327 8.162 ( -1.173 -1.173 -1.098) 1.990 8.163 ( -1.224 -1.224 -0.593) 1.830 8.396 ( -1.495 -1.495 0.234) 2.127 8.630 ( -6.797 -6.797 -0.177) 9.614 ======================= Grid point 11 (7/59) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( 7.876 10.414 18.518) 22.658 1.404 ( 5.391 13.123 16.979) 22.126 2.284 ( 0.439 3.978 2.837) 4.906 2.478 ( 4.345 4.998 16.898) 18.149 2.564 ( -1.135 -6.732 -5.505) 8.770 2.681 ( 2.538 -1.391 2.631) 3.911 2.766 ( -3.043 0.158 -0.563) 3.099 2.841 ( -0.116 -1.770 -0.189) 1.784 2.962 ( -4.934 4.598 2.254) 7.111 3.245 ( 3.585 2.310 -3.956) 5.817 3.283 ( 0.014 1.282 2.666) 2.958 3.453 ( 4.583 1.144 -4.915) 6.817 3.623 ( 1.428 -2.295 -8.776) 9.183 3.707 ( -2.274 3.613 -2.529) 4.962 4.131 ( -2.042 -3.219 -6.124) 7.213 4.226 ( 1.081 -8.354 -2.863) 8.896 4.372 ( -3.039 1.273 -0.059) 3.295 4.432 ( 0.515 -0.114 3.401) 3.442 5.049 ( -0.682 -4.696 2.546) 5.385 5.195 ( -3.375 -2.571 -0.438) 4.265 5.248 ( -2.752 -1.433 -1.980) 3.681 5.391 ( -2.259 -2.881 2.170) 4.256 5.494 ( -0.407 -0.913 1.703) 1.975 5.522 ( -2.201 -2.082 1.939) 3.597 5.580 ( -2.852 -0.503 -0.064) 2.897 5.649 ( -1.111 -1.569 1.503) 2.440 5.785 ( 1.676 2.770 6.355) 7.132 6.057 ( 0.223 0.002 -1.856) 1.869 6.196 ( 0.590 -4.286 -1.580) 4.606 6.343 ( -3.472 1.685 -0.940) 3.972 6.756 ( 2.977 5.537 5.293) 8.218 6.930 ( 4.614 2.695 4.101) 6.735 7.080 ( 4.285 5.933 1.866) 7.553 7.099 ( 2.704 5.242 1.313) 6.043 7.247 ( 1.148 2.064 2.245) 3.258 7.359 ( 0.596 -0.364 -6.445) 6.483 7.472 ( 1.159 1.781 -3.189) 3.832 7.827 ( 0.182 0.098 -4.004) 4.009 8.110 ( 0.592 -3.084 -0.197) 3.146 8.160 ( -1.665 0.864 -0.796) 2.037 8.330 ( 1.010 -7.993 0.791) 8.095 8.530 ( -6.755 -2.157 -3.834) 8.061 ======================= Grid point 12 (8/59) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.720 ( 4.713 6.806 9.741) 12.783 1.779 ( 4.798 7.978 12.263) 15.396 2.243 ( -1.115 -4.199 -1.199) 4.507 2.307 ( 0.335 -9.608 -8.504) 12.835 2.519 ( 0.790 1.464 -4.779) 5.060 2.706 ( -4.300 1.951 -0.445) 4.742 2.804 ( -1.808 -2.017 0.062) 2.710 2.978 ( -3.252 0.896 5.975) 6.862 3.152 ( 1.682 4.942 5.513) 7.593 3.228 ( 3.962 1.004 -1.666) 4.414 3.367 ( 2.576 6.970 0.277) 7.436 3.447 ( 2.105 3.545 0.480) 4.151 3.505 ( 5.648 2.424 3.077) 6.873 3.787 ( -2.475 2.780 2.196) 4.321 3.929 ( 2.947 -11.994 -10.114) 15.963 4.040 ( -1.828 -4.680 -2.400) 5.569 4.375 ( -4.695 2.085 -2.803) 5.852 4.451 ( 0.714 -2.104 1.812) 2.867 5.007 ( 0.452 -3.723 1.108) 3.910 5.157 ( -3.021 -0.505 -2.739) 4.109 5.228 ( -4.266 -1.512 2.630) 5.235 5.386 ( -3.694 -1.615 1.227) 4.214 5.466 ( -0.589 -3.013 -0.060) 3.071 5.509 ( -0.247 -1.302 0.583) 1.448 5.607 ( -4.066 0.105 1.647) 4.388 5.634 ( -3.062 -1.735 0.277) 3.531 5.872 ( 2.140 0.696 2.245) 3.179 6.061 ( -0.328 -0.074 0.230) 0.407 6.132 ( 2.742 -0.998 -0.506) 2.961 6.353 ( -5.099 1.382 -0.779) 5.340 6.912 ( 3.623 5.443 4.000) 7.665 7.021 ( 3.548 2.125 2.169) 4.670 7.093 ( 2.314 -1.082 -0.769) 2.668 7.149 ( 2.497 0.196 -3.850) 4.593 7.266 ( 3.551 3.352 -2.403) 5.443 7.372 ( 1.255 2.096 2.348) 3.389 7.485 ( 1.982 7.453 -1.724) 7.902 7.763 ( -0.453 -3.443 -1.467) 3.770 8.083 ( 0.937 -1.969 1.393) 2.588 8.120 ( 1.080 -3.603 -2.203) 4.359 8.255 ( -2.388 -2.716 0.710) 3.686 8.468 ( -5.402 0.728 -2.701) 6.083 ======================= Grid point 13 (9/59) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.695 ( 5.607 -10.056 -9.246) 14.766 1.804 ( 4.083 -12.570 -6.323) 14.651 2.186 ( -0.644 3.912 -0.305) 3.977 2.314 ( 1.377 7.115 8.596) 11.243 2.555 ( -1.848 4.102 2.201) 5.009 2.715 ( -3.144 0.826 -1.498) 3.580 2.775 ( -2.454 -0.791 -0.909) 2.734 2.940 ( 0.210 -6.832 -5.122) 8.542 3.129 ( 0.266 -4.144 -6.756) 7.930 3.254 ( 2.315 1.638 1.940) 3.436 3.411 ( 3.561 1.885 -0.121) 4.031 3.468 ( 2.249 -1.177 -1.673) 3.040 3.508 ( 3.779 -5.892 -4.321) 8.226 3.836 ( -0.820 1.150 6.521) 6.673 3.917 ( 2.646 7.582 8.395) 11.617 4.024 ( -2.296 2.644 3.270) 4.791 4.358 ( -4.111 2.981 -4.359) 6.693 4.438 ( 0.201 -1.787 0.438) 1.851 4.987 ( 0.578 -1.275 0.922) 1.676 5.112 ( -2.141 1.442 -3.782) 4.578 5.258 ( -5.377 -1.428 3.535) 6.591 5.365 ( -4.421 -0.778 -0.961) 4.590 5.456 ( -1.159 0.037 0.786) 1.401 5.503 ( -0.615 -0.815 0.748) 1.266 5.588 ( -2.016 -0.745 -0.750) 2.276 5.636 ( -3.429 -0.921 0.873) 3.656 5.875 ( 1.784 -2.582 -0.570) 3.190 6.038 ( 1.999 0.160 -1.550) 2.535 6.146 ( 0.535 0.361 1.543) 1.673 6.359 ( -4.712 0.592 -0.949) 4.843 6.922 ( 3.284 -3.929 -4.566) 6.861 7.006 ( 3.158 -1.802 -2.988) 4.706 7.088 ( 3.517 0.775 1.009) 3.740 7.154 ( 2.090 4.101 0.652) 4.649 7.317 ( 2.877 1.244 1.621) 3.529 7.357 ( 2.125 -0.817 -1.915) 2.975 7.598 ( 1.478 0.978 1.428) 2.276 7.705 ( 0.151 1.129 0.471) 1.233 8.052 ( 0.421 0.054 -1.124) 1.201 8.113 ( 1.051 1.588 1.813) 2.629 8.216 ( -2.666 -1.277 -2.407) 3.812 8.490 ( -5.010 2.436 1.791) 5.851 ======================= Grid point 14 (10/59) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( 8.353 -16.059 -12.937) 22.250 1.421 ( 5.779 -18.286 -12.846) 23.082 2.273 ( -1.234 1.919 -1.006) 2.493 2.361 ( 6.232 -15.280 -16.918) 23.633 2.566 ( 1.575 1.964 4.653) 5.291 2.659 ( 0.624 1.850 -0.181) 1.961 2.755 ( -2.704 1.815 -0.085) 3.258 2.845 ( -2.030 -0.003 2.796) 3.455 2.979 ( -5.041 -2.824 -2.922) 6.475 3.266 ( 2.211 -2.353 -1.789) 3.692 3.318 ( 5.480 -0.951 1.421) 5.740 3.527 ( 0.136 3.797 6.183) 7.257 3.645 ( 0.367 7.496 3.971) 8.491 3.808 ( -1.346 -4.905 1.969) 5.454 4.109 ( -1.033 6.526 1.803) 6.849 4.195 ( 1.167 4.761 6.299) 7.982 4.339 ( -1.957 2.412 -3.587) 4.744 4.407 ( -0.471 -1.735 -1.586) 2.398 4.986 ( -0.312 0.401 -0.586) 0.776 5.113 ( -0.963 5.011 -1.640) 5.360 5.276 ( -6.592 -0.137 0.832) 6.646 5.362 ( -3.060 0.262 0.601) 3.130 5.457 ( -1.995 0.969 -1.400) 2.623 5.480 ( -3.114 -0.769 -2.157) 3.866 5.614 ( -0.156 -0.173 0.594) 0.638 5.637 ( -0.954 -0.471 4.885) 4.999 5.775 ( 2.200 -6.152 -3.572) 7.446 6.051 ( 1.433 2.366 0.785) 2.876 6.182 ( -0.524 1.493 1.607) 2.255 6.332 ( -2.667 0.713 -3.499) 4.457 6.786 ( 1.372 -6.592 -2.833) 7.305 6.922 ( 6.283 -3.156 -2.555) 7.481 7.101 ( 1.085 -0.392 -0.300) 1.192 7.178 ( 4.527 -4.372 -0.084) 6.294 7.254 ( 2.007 -3.390 -2.114) 4.470 7.402 ( 0.330 2.118 2.525) 3.313 7.560 ( 0.935 -4.602 2.964) 5.553 7.815 ( 0.516 8.376 -0.141) 8.393 8.064 ( -0.269 2.484 -0.253) 2.511 8.141 ( -2.300 3.549 -4.598) 6.247 8.216 ( 2.226 2.682 2.747) 4.438 8.552 ( -6.052 1.421 2.006) 6.532 ======================= Grid point 15 (11/59) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( 13.164 -18.117 -10.596) 24.774 0.949 ( 9.641 -20.354 -12.769) 25.889 1.610 ( 15.449 -34.275 -20.121) 42.642 2.420 ( -2.765 6.953 2.358) 7.845 2.634 ( -0.115 3.011 -0.235) 3.022 2.698 ( 0.855 0.579 1.208) 1.589 2.767 ( 1.310 1.741 -2.670) 3.446 2.869 ( -4.311 -1.165 2.633) 5.184 2.959 ( -4.905 0.469 -1.524) 5.157 3.241 ( 0.839 -0.115 2.014) 2.185 3.366 ( 6.220 0.289 3.248) 7.024 3.614 ( -1.733 -2.274 4.734) 5.531 3.790 ( -1.870 6.610 1.807) 7.103 3.855 ( -3.131 5.355 4.199) 7.491 4.204 ( 0.090 4.276 -0.303) 4.288 4.248 ( 0.321 -2.112 0.036) 2.136 4.318 ( 0.033 -0.552 -2.808) 2.862 4.344 ( 0.795 -1.821 -2.108) 2.897 4.985 ( -1.183 1.655 -1.186) 2.355 5.202 ( 0.043 7.419 0.303) 7.426 5.294 ( -5.394 2.746 -0.582) 6.081 5.365 ( -5.032 -0.856 0.249) 5.110 5.446 ( -1.575 -0.450 -0.315) 1.668 5.455 ( -2.133 0.937 -1.331) 2.683 5.592 ( 1.973 -1.561 -1.963) 3.191 5.622 ( 0.279 -3.666 -3.045) 4.773 5.754 ( 1.234 -1.113 9.097) 9.248 6.110 ( -0.167 2.975 1.354) 3.272 6.232 ( -2.762 2.976 0.830) 4.144 6.312 ( -0.695 2.931 -2.013) 3.623 6.658 ( 0.263 -6.711 -1.417) 6.864 6.847 ( 8.917 -3.264 -1.214) 9.573 7.019 ( 3.218 -12.344 0.635) 12.772 7.094 ( 1.838 -3.060 -0.142) 3.573 7.195 ( 2.293 -2.181 -1.123) 3.357 7.462 ( -0.878 2.448 0.605) 2.670 7.567 ( 0.624 -0.923 2.401) 2.647 7.893 ( -0.070 3.801 -1.316) 4.023 8.112 ( -0.976 4.290 -0.416) 4.419 8.142 ( -1.856 3.273 -1.560) 4.073 8.307 ( 4.292 6.793 -0.348) 8.043 8.567 ( -7.904 -1.240 -0.722) 8.033 ======================= Grid point 16 (12/59) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( 18.437 -18.437 -0.000) 26.074 0.544 ( 18.553 -18.553 -0.000) 26.238 0.927 ( 31.626 -31.626 -0.000) 44.726 2.534 ( -4.988 4.988 0.000) 7.054 2.665 ( -1.638 1.638 0.000) 2.316 2.715 ( 0.963 -0.963 -0.000) 1.362 2.732 ( 0.788 -0.788 -0.000) 1.114 2.918 ( -1.820 1.820 0.000) 2.575 2.921 ( -0.338 0.338 0.000) 0.478 3.270 ( -0.559 0.559 0.000) 0.790 3.367 ( 3.588 -3.588 -0.000) 5.074 3.673 ( -3.090 3.090 0.000) 4.370 3.883 ( -4.801 4.801 0.000) 6.790 3.982 ( -5.067 5.067 0.000) 7.166 4.170 ( 5.212 -5.212 -0.000) 7.370 4.244 ( -1.437 1.437 0.000) 2.032 4.262 ( 1.774 -1.774 -0.000) 2.509 4.303 ( 1.952 -1.952 -0.000) 2.761 5.000 ( -1.513 1.513 0.000) 2.139 5.285 ( -2.412 2.412 0.000) 3.411 5.344 ( -2.289 2.289 0.000) 3.237 5.369 ( -4.025 4.025 0.000) 5.692 5.445 ( -0.481 0.481 0.000) 0.680 5.453 ( -0.407 0.407 0.000) 0.576 5.503 ( 3.741 -3.741 -0.000) 5.291 5.613 ( -1.156 1.156 0.000) 1.634 5.844 ( -0.404 0.404 0.000) 0.571 6.160 ( -2.252 2.252 0.000) 3.185 6.292 ( -4.093 4.093 0.000) 5.788 6.346 ( -2.159 2.159 0.000) 3.054 6.571 ( 2.767 -2.767 -0.000) 3.912 6.791 ( 5.399 -5.399 -0.000) 7.635 6.854 ( 8.460 -8.460 -0.000) 11.964 7.050 ( 2.787 -2.787 -0.000) 3.941 7.162 ( 1.163 -1.163 -0.000) 1.645 7.489 ( -1.256 1.256 0.000) 1.776 7.580 ( 0.125 -0.125 -0.000) 0.177 7.907 ( -0.784 0.784 0.000) 1.109 8.154 ( -2.096 2.096 0.000) 2.964 8.177 ( -1.796 1.796 0.000) 2.540 8.389 ( -1.248 1.248 0.000) 1.764 8.512 ( -1.124 1.124 0.000) 1.589 ======================= Grid point 19 (13/59) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.696 ( 7.113 7.113 11.084) 14.967 1.762 ( 8.406 8.406 17.422) 21.092 2.262 ( -1.540 -1.540 -1.014) 2.402 2.396 ( -5.072 -5.072 -9.967) 12.280 2.575 ( -3.262 -3.262 -7.981) 9.219 2.588 ( 0.630 0.630 -0.598) 1.073 2.853 ( -1.732 -1.732 1.174) 2.716 2.888 ( -3.484 -3.484 3.284) 5.921 3.128 ( 8.875 8.875 14.559) 19.223 3.257 ( 4.100 4.100 1.248) 5.930 3.319 ( 2.952 2.952 0.060) 4.175 3.445 ( 3.500 3.500 -5.281) 7.238 3.560 ( 3.571 3.571 -2.812) 5.780 3.720 ( 0.283 0.283 6.229) 6.242 4.016 ( -2.244 -2.244 -4.606) 5.593 4.149 ( -4.485 -4.485 -6.871) 9.351 4.269 ( -3.204 -3.204 -5.023) 6.765 4.477 ( -0.820 -0.820 2.437) 2.699 5.062 ( -2.276 -2.276 1.402) 3.511 5.118 ( -3.110 -3.110 -1.437) 4.627 5.198 ( -3.754 -3.754 1.148) 5.432 5.373 ( -3.726 -3.726 1.116) 5.386 5.506 ( -1.178 -1.178 -1.454) 2.211 5.508 ( -3.031 -3.031 1.829) 4.660 5.552 ( -2.087 -2.087 3.841) 4.844 5.628 ( -2.963 -2.963 0.073) 4.191 5.889 ( 1.028 1.028 4.230) 4.473 6.047 ( 1.749 1.749 -0.839) 2.611 6.199 ( -0.943 -0.943 1.562) 2.054 6.270 ( -1.426 -1.426 -3.051) 3.657 6.899 ( 5.118 5.118 5.422) 9.043 7.034 ( 4.111 4.111 1.436) 5.988 7.110 ( 1.700 1.700 -0.556) 2.467 7.176 ( 2.695 2.695 -5.906) 7.029 7.293 ( 2.333 2.333 0.927) 3.427 7.327 ( 6.325 6.325 -0.075) 8.945 7.463 ( 2.048 2.048 -1.245) 3.152 7.776 ( -0.681 -0.681 -2.400) 2.586 8.120 ( -0.235 -0.235 0.178) 0.378 8.136 ( -0.939 -0.939 0.958) 1.637 8.335 ( -2.641 -2.641 0.277) 3.746 8.353 ( -5.469 -5.469 -5.455) 9.465 ======================= Grid point 20 (14/59) ======================= q-point: (-0.62 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.855 ( 5.347 0.389 0.127) 5.362 2.029 ( 7.852 -4.837 4.996) 10.489 2.170 ( -1.305 -3.967 -6.659) 7.860 2.256 ( -1.290 3.072 4.087) 5.273 2.449 ( -3.768 2.637 -4.349) 6.330 2.614 ( -2.993 2.996 -1.017) 4.355 2.801 ( 0.291 -4.604 1.798) 4.951 2.916 ( -7.399 -0.086 1.769) 7.608 3.231 ( 6.289 0.382 -3.673) 7.293 3.294 ( 5.705 0.653 -1.809) 6.021 3.377 ( 0.057 5.404 -3.515) 6.447 3.454 ( 5.469 5.939 -1.530) 8.218 3.744 ( 5.477 -2.703 4.656) 7.681 3.814 ( 2.302 0.757 7.230) 7.625 3.894 ( 2.635 -3.292 0.076) 4.217 3.987 ( -2.669 -1.772 0.855) 3.316 4.194 ( -9.979 3.998 -6.714) 12.674 4.473 ( -0.827 -2.674 0.660) 2.876 5.029 ( 0.127 -3.068 0.790) 3.171 5.071 ( -3.131 -1.162 -1.878) 3.831 5.190 ( -6.151 -1.903 2.988) 7.099 5.317 ( -5.253 -3.430 -1.141) 6.377 5.454 ( -1.511 -1.901 -1.225) 2.720 5.491 ( -3.459 -2.097 -0.128) 4.047 5.576 ( -2.051 -1.944 2.556) 3.810 5.600 ( -3.410 -1.508 1.923) 4.195 5.935 ( 2.553 -0.604 2.100) 3.361 6.070 ( 2.055 0.787 -0.141) 2.205 6.167 ( 1.462 -2.481 -0.634) 2.949 6.262 ( -5.659 1.791 -0.016) 5.935 7.000 ( 4.814 1.525 -2.503) 5.636 7.066 ( 2.925 -0.103 -3.414) 4.497 7.112 ( 2.883 4.376 -0.233) 5.246 7.134 ( 2.086 1.686 -0.316) 2.700 7.334 ( 5.300 3.584 0.276) 6.404 7.420 ( 5.798 1.790 -1.434) 6.235 7.520 ( 2.411 7.914 0.852) 8.317 7.745 ( -1.356 -2.472 1.158) 3.048 8.085 ( -0.804 -4.195 -3.672) 5.633 8.118 ( -1.186 -1.160 -0.396) 1.706 8.218 ( 0.149 -3.278 0.589) 3.334 8.360 ( -6.862 2.605 1.120) 7.424 ======================= Grid point 21 (15/59) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.672 ( 9.574 -12.631 -8.366) 17.922 1.779 ( 8.481 -16.504 -8.785) 20.530 2.154 ( -3.009 6.318 -1.089) 7.082 2.451 ( -3.358 6.100 3.257) 7.687 2.500 ( -3.025 6.238 1.342) 7.061 2.623 ( -2.755 -1.890 0.373) 3.362 2.811 ( 1.761 0.108 2.600) 3.142 2.903 ( 0.218 -5.623 1.479) 5.818 3.026 ( 4.459 -10.560 -10.789) 15.742 3.322 ( 3.127 1.083 0.505) 3.348 3.386 ( -0.270 3.626 -3.677) 5.172 3.505 ( 4.272 -5.882 -1.999) 7.540 3.567 ( 5.099 7.244 1.484) 8.982 3.881 ( -0.654 -5.590 2.266) 6.067 4.005 ( -1.597 4.606 4.086) 6.361 4.142 ( 1.573 5.867 8.743) 10.646 4.189 ( -7.761 7.512 -4.988) 11.897 4.430 ( -1.324 -2.821 -0.751) 3.205 4.996 ( -0.662 -2.212 -0.670) 2.404 5.048 ( -1.495 1.387 -0.424) 2.083 5.190 ( -6.756 -2.243 0.338) 7.126 5.284 ( -5.816 0.219 0.660) 5.857 5.414 ( -3.195 -0.585 -2.177) 3.911 5.446 ( -3.166 -0.926 -1.893) 3.803 5.599 ( -1.754 -0.886 1.437) 2.434 5.625 ( -1.707 -0.395 4.685) 5.002 5.916 ( 4.640 -5.421 0.782) 7.179 6.061 ( 2.220 0.406 -0.249) 2.271 6.159 ( -0.584 0.493 0.357) 0.843 6.270 ( -3.788 1.470 -2.218) 4.629 6.910 ( 3.672 -4.772 -3.761) 7.099 7.016 ( 2.870 -0.399 -1.792) 3.407 7.142 ( 3.555 0.475 -0.666) 3.648 7.211 ( 3.008 5.422 0.289) 6.207 7.369 ( 6.058 -3.051 -1.190) 6.886 7.399 ( 3.807 2.005 0.673) 4.355 7.638 ( 0.780 1.889 1.439) 2.500 7.726 ( 1.057 0.109 1.227) 1.623 7.995 ( -2.848 3.137 -5.363) 6.835 8.081 ( -3.126 -0.682 -2.300) 3.940 8.234 ( 2.368 -0.191 3.624) 4.333 8.428 ( -6.874 2.252 2.312) 7.594 ======================= Grid point 22 (16/59) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.349 ( 13.752 -15.974 -6.398) 22.028 1.392 ( 12.251 -18.510 -8.443) 23.748 2.246 ( -0.589 1.171 -0.905) 1.593 2.314 ( 12.739 -18.156 -7.928) 23.554 2.557 ( -7.240 5.630 -2.792) 9.587 2.647 ( -0.972 4.797 2.576) 5.531 2.751 ( 0.131 -3.339 1.262) 3.572 2.842 ( -0.435 -2.178 -2.064) 3.032 2.931 ( 0.421 -1.235 2.981) 3.254 3.287 ( 1.958 -1.974 -0.311) 2.798 3.431 ( 4.993 4.031 1.544) 6.600 3.530 ( -5.168 3.165 1.388) 6.217 3.698 ( -0.326 7.603 1.084) 7.687 3.814 ( 0.218 -5.207 1.128) 5.332 4.124 ( -1.073 4.443 2.589) 5.253 4.221 ( -5.904 5.243 -2.130) 8.178 4.294 ( 1.523 2.265 1.939) 3.348 4.376 ( -0.783 -2.019 -1.449) 2.606 4.961 ( -1.060 -0.626 -0.834) 1.487 5.096 ( -1.122 5.332 0.115) 5.450 5.170 ( -6.655 1.096 -0.791) 6.791 5.299 ( -5.495 -1.442 1.006) 5.769 5.386 ( -3.717 1.939 -1.890) 4.598 5.427 ( -1.668 0.589 -0.720) 1.909 5.593 ( -0.313 -0.565 -0.332) 0.726 5.679 ( -1.249 -0.826 1.305) 1.986 5.847 ( 5.658 -5.918 3.650) 8.964 6.085 ( 1.120 1.540 0.963) 2.134 6.167 ( -2.313 0.886 -0.446) 2.516 6.260 ( -1.443 2.347 -2.299) 3.588 6.784 ( 3.635 -6.414 -1.999) 7.639 6.994 ( 4.260 -2.157 0.480) 4.799 7.132 ( 3.106 -0.000 -0.791) 3.205 7.228 ( 4.571 -3.415 -0.489) 5.727 7.307 ( 5.532 -5.637 0.632) 7.923 7.413 ( -0.285 1.008 -0.559) 1.187 7.615 ( 1.492 -3.907 2.163) 4.708 7.811 ( 0.730 7.519 -1.367) 7.677 8.010 ( -3.563 5.937 -2.559) 7.382 8.058 ( -4.108 1.859 -1.480) 4.746 8.294 ( 3.341 2.897 1.670) 4.727 8.469 ( -7.172 -0.414 1.262) 7.294 ======================= Grid point 23 (17/59) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( 17.453 -17.453 -0.000) 24.683 1.058 ( 16.970 -16.970 -0.000) 23.999 1.801 ( 28.619 -28.619 -0.000) 40.473 2.369 ( -6.205 6.205 0.000) 8.776 2.604 ( -3.202 3.202 0.000) 4.528 2.730 ( -0.250 0.250 0.000) 0.353 2.775 ( 2.707 -2.707 -0.000) 3.828 2.783 ( -6.806 6.806 0.000) 9.625 2.929 ( 1.105 -1.105 -0.000) 1.562 3.273 ( 1.024 -1.024 -0.000) 1.448 3.476 ( 3.468 -3.468 -0.000) 4.904 3.579 ( -5.143 5.143 0.000) 7.273 3.790 ( 0.187 -0.187 -0.000) 0.264 3.812 ( -6.455 6.455 0.000) 9.129 4.190 ( -2.064 2.064 0.000) 2.919 4.265 ( -2.563 2.563 0.000) 3.624 4.286 ( 2.525 -2.525 -0.000) 3.571 4.348 ( 0.949 -0.949 -0.000) 1.342 4.958 ( -1.048 1.048 0.000) 1.483 5.181 ( -4.472 4.472 0.000) 6.324 5.215 ( -5.566 5.566 0.000) 7.872 5.287 ( -1.336 1.336 0.000) 1.889 5.411 ( -2.605 2.605 0.000) 3.684 5.433 ( -0.745 0.745 0.000) 1.054 5.586 ( -0.342 0.342 0.000) 0.483 5.635 ( 4.056 -4.056 -0.000) 5.737 5.845 ( 1.381 -1.381 -0.000) 1.953 6.113 ( -0.923 0.923 0.000) 1.306 6.190 ( -2.808 2.808 0.000) 3.971 6.278 ( -2.280 2.280 0.000) 3.224 6.684 ( 4.854 -4.854 -0.000) 6.865 6.953 ( 4.766 -4.766 -0.000) 6.740 7.117 ( 9.137 -9.137 -0.000) 12.921 7.118 ( 1.780 -1.780 -0.000) 2.518 7.234 ( 3.951 -3.951 -0.000) 5.588 7.436 ( -2.255 2.255 0.000) 3.189 7.598 ( 1.336 -1.336 -0.000) 1.890 7.867 ( -2.083 2.083 0.000) 2.945 8.066 ( -3.876 3.876 0.000) 5.481 8.096 ( -3.897 3.897 0.000) 5.511 8.350 ( -1.179 1.179 0.000) 1.667 8.469 ( -1.784 1.784 0.000) 2.523 ======================= Grid point 28 (18/59) ======================= q-point: (-0.62 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.898 ( 1.729 1.729 -2.956) 3.836 1.991 ( -2.191 -2.191 -7.581) 8.189 2.149 ( -2.133 -2.133 -3.770) 4.828 2.181 ( -2.159 -2.159 -4.995) 5.854 2.478 ( 4.005 4.005 8.611) 10.307 2.610 ( -0.873 -0.873 2.192) 2.516 2.823 ( -0.458 -0.458 2.312) 2.401 2.914 ( -1.292 -1.292 5.618) 5.908 3.200 ( 1.160 1.160 -7.420) 7.600 3.283 ( -0.895 -0.895 -6.501) 6.623 3.367 ( 5.371 5.371 -0.334) 7.603 3.526 ( 5.622 5.622 -1.653) 8.121 3.752 ( -4.332 -4.332 -3.442) 7.027 3.874 ( 0.834 0.834 -5.033) 5.169 3.942 ( 0.398 0.398 3.615) 3.658 3.999 ( -3.636 -3.636 1.031) 5.245 4.121 ( 4.832 4.832 9.945) 12.066 4.442 ( -2.866 -2.866 -0.974) 4.168 5.016 ( -1.436 -1.436 -0.742) 2.162 5.021 ( -2.069 -2.069 -0.557) 2.978 5.165 ( -3.027 -3.027 2.791) 5.110 5.225 ( -4.225 -4.225 -1.075) 6.071 5.397 ( -1.520 -1.520 -2.353) 3.187 5.424 ( -2.805 -2.805 -1.957) 4.424 5.596 ( -1.358 -1.358 3.044) 3.599 5.611 ( -1.322 -1.322 3.591) 4.048 6.006 ( 1.288 1.288 3.108) 3.602 6.083 ( -0.051 -0.051 -1.308) 1.310 6.158 ( -0.302 -0.302 0.049) 0.431 6.207 ( -1.081 -1.081 -1.512) 2.150 6.989 ( 1.411 1.411 -2.987) 3.592 7.035 ( 0.390 0.390 -3.724) 3.764 7.165 ( 2.725 2.725 -0.850) 3.946 7.171 ( 3.273 3.273 0.432) 4.649 7.411 ( 4.849 4.849 0.806) 6.905 7.491 ( 4.900 4.900 -2.784) 7.467 7.566 ( 2.996 2.996 2.591) 4.966 7.761 ( -1.470 -1.470 3.217) 3.831 7.956 ( -3.117 -3.117 -7.194) 8.437 8.056 ( -2.953 -2.953 -3.492) 5.444 8.279 ( 0.292 0.292 3.973) 3.995 8.328 ( -1.049 -1.049 2.935) 3.289 ======================= Grid point 30 (19/59) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.734 ( 11.255 -11.687 -4.182) 16.755 1.811 ( 10.569 -14.315 -5.851) 18.731 2.066 ( -5.538 7.054 -1.654) 9.119 2.246 ( -13.549 11.057 -3.339) 17.804 2.602 ( 1.251 -0.900 4.096) 4.376 2.627 ( -1.305 -1.441 2.372) 3.067 2.890 ( 4.394 -0.008 3.337) 5.517 2.962 ( 2.627 -3.035 2.339) 4.646 3.001 ( 8.410 -11.212 -5.270) 14.974 3.241 ( -6.113 5.334 -4.262) 9.164 3.422 ( 4.453 1.661 -0.465) 4.775 3.515 ( -0.200 -1.107 -0.831) 1.398 3.639 ( 5.522 0.120 -2.411) 6.027 3.867 ( -6.038 2.465 -1.101) 6.614 4.002 ( -3.742 3.339 0.119) 5.017 4.051 ( -1.938 3.309 3.901) 5.470 4.286 ( 2.666 3.084 4.207) 5.858 4.379 ( -2.773 -2.396 -1.628) 4.010 4.966 ( -0.649 -1.991 -1.063) 2.349 5.014 ( -3.560 1.629 -0.656) 3.969 5.129 ( -0.715 -3.853 0.287) 3.929 5.221 ( -5.609 1.809 1.440) 6.067 5.345 ( -0.755 -1.626 -1.915) 2.624 5.384 ( -2.571 0.758 -1.167) 2.923 5.612 ( 0.506 -1.608 1.513) 2.265 5.651 ( -2.091 0.499 2.392) 3.216 6.016 ( 4.852 -5.015 2.371) 7.369 6.085 ( 0.367 0.847 1.184) 1.501 6.142 ( -0.233 -0.348 -1.624) 1.677 6.193 ( -2.751 2.779 -2.161) 4.467 6.929 ( 4.450 -4.960 -1.514) 6.834 7.027 ( -0.965 1.477 0.483) 1.829 7.159 ( 2.592 -0.081 -2.069) 3.317 7.229 ( -0.025 5.267 -0.982) 5.358 7.461 ( 5.838 -2.598 0.292) 6.396 7.484 ( 6.825 -0.253 0.482) 6.846 7.673 ( 1.291 3.292 2.535) 4.351 7.761 ( -0.343 -4.148 2.492) 4.852 7.865 ( -2.288 5.957 -5.764) 8.599 7.965 ( -7.130 -0.832 -3.817) 8.130 8.318 ( 2.424 -0.411 2.382) 3.423 8.381 ( -3.883 1.350 2.039) 4.589 ======================= Grid point 31 (20/59) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( 14.243 -14.243 -0.000) 20.142 1.536 ( 15.807 -15.807 -0.000) 22.354 2.170 ( -7.371 7.371 0.000) 10.424 2.389 ( -11.495 11.495 0.000) 16.257 2.515 ( 16.488 -16.488 -0.000) 23.317 2.655 ( -1.721 1.721 0.000) 2.434 2.746 ( 4.769 -4.769 -0.000) 6.745 2.883 ( 4.658 -4.658 -0.000) 6.588 2.985 ( 2.381 -2.381 -0.000) 3.368 3.282 ( -2.982 2.982 0.000) 4.217 3.422 ( -2.441 2.441 0.000) 3.452 3.551 ( 1.422 -1.422 -0.000) 2.011 3.632 ( -4.932 4.932 0.000) 6.975 3.864 ( 2.975 -2.975 -0.000) 4.207 4.086 ( -8.720 8.720 0.000) 12.333 4.129 ( -2.295 2.295 0.000) 3.246 4.327 ( 0.620 -0.620 -0.000) 0.876 4.354 ( -0.480 0.480 0.000) 0.679 4.945 ( -0.059 0.059 0.000) 0.084 5.051 ( -4.150 4.150 0.000) 5.869 5.107 ( -0.984 0.984 0.000) 1.392 5.264 ( -1.609 1.609 0.000) 2.275 5.324 ( -1.942 1.942 0.000) 2.746 5.396 ( -1.731 1.731 0.000) 2.449 5.599 ( 1.123 -1.123 -0.000) 1.589 5.677 ( -0.602 0.602 0.000) 0.851 5.959 ( 5.630 -5.630 -0.000) 7.962 6.103 ( 0.036 -0.036 -0.000) 0.051 6.134 ( -1.132 1.132 0.000) 1.600 6.213 ( -2.476 2.476 0.000) 3.501 6.837 ( 5.572 -5.572 -0.000) 7.881 7.041 ( 1.278 -1.278 -0.000) 1.808 7.138 ( -0.083 0.083 0.000) 0.117 7.279 ( -1.003 1.003 0.000) 1.419 7.390 ( 6.204 -6.204 -0.000) 8.774 7.439 ( 5.146 -5.146 -0.000) 7.277 7.666 ( 3.449 -3.449 -0.000) 4.877 7.789 ( -2.913 2.913 0.000) 4.120 7.939 ( -4.841 4.841 0.000) 6.846 7.953 ( -5.883 5.883 0.000) 8.319 8.335 ( 0.254 -0.254 -0.000) 0.359 8.414 ( -1.958 1.958 0.000) 2.769 ======================= Grid point 39 (21/59) ======================= q-point: ( 0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.841 ( 4.999 -4.999 -0.000) 7.069 1.841 ( -4.999 4.999 0.000) 7.069 2.041 ( 8.548 -8.548 -0.000) 12.088 2.041 ( -8.548 8.548 0.000) 12.088 2.634 ( 0.178 -0.178 -0.000) 0.251 2.634 ( -0.178 0.178 0.000) 0.251 3.002 ( 2.611 -2.611 -0.000) 3.693 3.002 ( -2.611 2.611 0.000) 3.693 3.083 ( 9.695 -9.695 -0.000) 13.711 3.083 ( -9.695 9.695 0.000) 13.711 3.468 ( 3.662 -3.662 -0.000) 5.179 3.468 ( -3.662 3.662 0.000) 5.179 3.719 ( 8.930 -8.930 -0.000) 12.629 3.719 ( -8.930 8.930 0.000) 12.629 4.043 ( 3.596 -3.596 -0.000) 5.085 4.043 ( -3.596 3.596 0.000) 5.085 4.338 ( 0.373 -0.373 -0.000) 0.528 4.338 ( -0.373 0.373 0.000) 0.528 4.963 ( 1.756 -1.756 -0.000) 2.484 4.963 ( -1.756 1.756 0.000) 2.484 5.160 ( 3.802 -3.802 -0.000) 5.377 5.160 ( -3.802 3.802 0.000) 5.377 5.342 ( 1.778 -1.778 -0.000) 2.515 5.342 ( -1.778 1.778 0.000) 2.515 5.641 ( 1.565 -1.565 -0.000) 2.213 5.641 ( -1.565 1.565 0.000) 2.213 6.097 ( 1.918 -1.918 -0.000) 2.713 6.097 ( -1.918 1.918 0.000) 2.713 6.129 ( 2.135 -2.135 -0.000) 3.019 6.129 ( -2.135 2.135 0.000) 3.019 6.987 ( 4.378 -4.378 -0.000) 6.191 6.987 ( -4.378 4.378 0.000) 6.191 7.190 ( 3.422 -3.422 -0.000) 4.839 7.190 ( -3.422 3.422 0.000) 4.839 7.529 ( 1.973 -1.973 -0.000) 2.790 7.529 ( -1.973 1.973 0.000) 2.790 7.780 ( 1.471 -1.471 -0.000) 2.081 7.780 ( -1.471 1.471 0.000) 2.081 7.798 ( 2.220 -2.220 -0.000) 3.140 7.798 ( -2.220 2.220 0.000) 3.140 8.362 ( 1.500 -1.500 -0.000) 2.121 8.362 ( -1.500 1.500 0.000) 2.121 ======================= Grid point 78 (22/59) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( 13.269 13.269 14.034) 23.433 1.316 ( 13.864 13.864 13.610) 23.868 2.194 ( 15.032 15.032 18.880) 28.432 2.360 ( -0.939 -0.939 3.586) 3.824 2.619 ( -1.888 -1.888 -3.027) 4.036 2.699 ( 1.911 1.911 0.227) 2.712 2.712 ( -6.474 -6.474 -1.461) 9.271 2.862 ( 0.532 0.532 3.833) 3.906 2.879 ( -2.350 -2.350 -4.417) 5.528 3.261 ( 2.527 2.527 1.689) 3.953 3.364 ( 2.382 2.382 -5.656) 6.583 3.567 ( 0.774 0.774 -1.543) 1.892 3.710 ( -1.504 -1.504 -4.478) 4.958 3.740 ( -1.502 -1.502 -5.396) 5.799 4.148 ( -4.280 -4.280 -3.202) 6.848 4.261 ( -0.262 -0.262 -0.652) 0.749 4.359 ( 0.103 0.103 -0.785) 0.798 4.361 ( -2.027 -2.027 4.121) 5.020 4.991 ( -1.560 -1.560 2.344) 3.218 5.166 ( -3.654 -3.654 -1.490) 5.378 5.210 ( -4.609 -4.609 -0.622) 6.548 5.313 ( -2.859 -2.859 2.069) 4.542 5.448 ( -2.654 -2.654 2.272) 4.387 5.453 ( -0.538 -0.538 1.811) 1.964 5.610 ( -1.272 -1.272 1.078) 2.096 5.628 ( -0.109 -0.109 -6.182) 6.184 5.744 ( 4.965 4.965 3.587) 7.885 6.086 ( -0.346 -0.346 -1.424) 1.505 6.190 ( -2.099 -2.099 -0.116) 2.970 6.312 ( -1.585 -1.585 0.695) 2.347 6.744 ( 5.087 5.087 4.213) 8.337 6.959 ( 4.059 4.059 1.563) 5.949 7.124 ( 2.228 2.228 -0.078) 3.151 7.137 ( 8.691 8.691 3.170) 12.693 7.254 ( 3.343 3.343 1.339) 4.914 7.421 ( -1.363 -1.363 -2.736) 3.347 7.540 ( 1.638 1.638 -3.226) 3.972 7.873 ( -1.563 -1.563 -2.228) 3.139 8.104 ( -2.930 -2.930 1.722) 4.487 8.116 ( -2.051 -2.051 0.686) 2.981 8.338 ( -2.278 -2.278 -0.528) 3.265 8.457 ( -4.759 -4.759 -1.499) 6.895 ======================= Grid point 79 (23/59) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( 10.699 10.777 13.314) 20.196 1.699 ( 8.323 13.333 10.668) 18.996 2.236 ( -2.026 -4.362 -0.782) 4.873 2.442 ( -0.766 -7.436 -8.916) 11.635 2.574 ( 0.010 -1.230 0.810) 1.473 2.643 ( -5.069 -0.284 0.186) 5.080 2.773 ( -1.566 -3.739 -2.327) 4.674 2.839 ( -2.385 4.273 4.288) 6.506 3.055 ( 7.088 11.331 14.750) 19.905 3.311 ( 4.105 0.629 -1.683) 4.481 3.369 ( 2.816 7.818 2.116) 8.575 3.523 ( 4.477 -2.850 -1.328) 5.471 3.611 ( 3.245 -3.785 -3.070) 5.855 3.735 ( -2.880 6.897 -2.738) 7.960 4.027 ( -4.251 -4.494 -3.564) 7.139 4.135 ( 4.684 -9.463 -7.645) 13.036 4.346 ( -4.303 0.765 -0.715) 4.429 4.384 ( -4.245 -2.399 2.724) 5.585 5.000 ( 0.403 -1.464 1.390) 2.058 5.099 ( -3.884 -2.737 0.531) 4.781 5.161 ( -5.709 -0.857 -1.399) 5.940 5.306 ( -4.596 -2.148 1.407) 5.264 5.443 ( -2.284 -1.807 1.217) 3.156 5.479 ( -2.031 -0.619 2.511) 3.289 5.550 ( -1.501 0.307 -3.502) 3.822 5.595 ( -2.661 -1.438 -0.416) 3.053 5.864 ( 3.249 3.655 3.016) 5.746 6.070 ( 1.386 -0.025 -0.066) 1.388 6.165 ( 0.350 -1.220 -0.125) 1.275 6.294 ( -4.345 -0.647 -1.039) 4.514 6.899 ( 4.677 6.009 5.525) 9.408 7.037 ( 3.692 1.962 3.252) 5.297 7.141 ( 3.340 0.743 -0.358) 3.440 7.246 ( 3.666 -0.962 -1.829) 4.209 7.328 ( 4.191 4.454 0.939) 6.187 7.392 ( 3.845 2.846 0.530) 4.813 7.537 ( 1.297 5.000 -2.300) 5.654 7.790 ( -0.888 -4.667 -2.777) 5.503 8.075 ( -0.011 -2.589 1.527) 3.006 8.130 ( -3.537 -0.127 1.305) 3.772 8.232 ( 2.274 -7.050 -1.102) 7.489 8.401 ( -9.023 0.162 -3.128) 9.551 ======================= Grid point 80 (24/59) ======================= q-point: (-0.62 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.886 ( 8.811 0.000 0.000) 8.811 1.922 ( 6.362 0.000 0.000) 6.362 2.194 ( -1.105 0.000 0.000) 1.105 2.243 ( 1.792 0.000 -0.000) 1.792 2.525 ( -1.301 0.000 0.000) 1.301 2.688 ( -5.994 0.000 -0.000) 5.994 2.696 ( -2.238 -0.000 0.000) 2.238 2.891 ( -9.612 0.000 0.000) 9.612 3.271 ( 9.441 -0.000 0.000) 9.441 3.301 ( 5.551 0.000 0.000) 5.551 3.492 ( 3.414 -0.000 0.000) 3.414 3.502 ( 3.658 0.000 0.000) 3.658 3.646 ( 0.346 -0.000 -0.000) 0.346 3.759 ( 4.650 0.000 0.000) 4.650 3.883 ( 3.540 0.000 0.000) 3.540 3.965 ( -2.486 0.000 0.000) 2.486 4.348 ( -5.450 0.000 0.000) 5.450 4.381 ( -4.593 0.000 0.000) 4.593 4.994 ( 1.210 0.000 0.000) 1.210 5.096 ( -4.638 0.000 0.000) 4.638 5.142 ( -5.473 0.000 0.000) 5.473 5.298 ( -5.727 0.000 0.000) 5.727 5.433 ( -0.351 0.000 0.000) 0.351 5.489 ( -1.625 0.000 0.000) 1.625 5.547 ( -4.458 0.000 0.000) 4.458 5.569 ( -3.160 0.000 0.000) 3.160 5.914 ( 3.161 0.000 0.000) 3.161 6.074 ( 1.491 0.000 0.000) 1.491 6.156 ( 1.618 0.000 0.000) 1.618 6.275 ( -6.291 0.000 0.000) 6.291 7.034 ( 4.686 0.000 0.000) 4.686 7.065 ( 3.613 0.000 0.000) 3.613 7.158 ( 1.583 0.000 0.000) 1.583 7.159 ( 3.719 -0.000 -0.000) 3.719 7.368 ( 5.624 0.000 0.000) 5.624 7.425 ( 5.198 0.000 0.000) 5.198 7.616 ( 1.937 0.000 0.000) 1.937 7.692 ( -1.132 0.000 0.000) 1.132 8.091 ( -1.176 -0.000 -0.000) 1.176 8.091 ( 1.985 0.000 0.000) 1.985 8.194 ( -2.249 0.000 0.000) 2.249 8.372 ( -8.571 0.000 0.000) 8.571 ======================= Grid point 85 (25/59) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( 23.805 -0.000 -0.000) 23.805 0.754 ( 25.454 -0.000 -0.000) 25.454 1.332 ( 44.084 -0.000 -0.000) 44.084 2.465 ( -8.859 0.000 0.000) 8.859 2.637 ( -3.766 0.000 0.000) 3.766 2.689 ( -1.167 0.000 0.000) 1.167 2.731 ( 1.531 -0.000 -0.000) 1.531 2.922 ( 0.218 -0.000 -0.000) 0.218 2.992 ( 3.214 -0.000 -0.000) 3.214 3.251 ( -1.524 0.000 0.000) 1.524 3.337 ( -2.073 0.000 0.000) 2.073 3.686 ( 2.461 -0.000 -0.000) 2.461 3.805 ( -9.220 0.000 0.000) 9.220 3.915 ( -8.768 0.000 0.000) 8.768 4.193 ( -2.260 0.000 0.000) 2.260 4.263 ( 5.431 -0.000 -0.000) 5.431 4.272 ( 1.810 -0.000 -0.000) 1.810 4.318 ( 1.239 -0.000 -0.000) 1.239 4.986 ( -1.395 0.000 0.000) 1.395 5.200 ( -7.731 0.000 0.000) 7.731 5.338 ( -1.153 0.000 0.000) 1.153 5.382 ( -1.763 0.000 0.000) 1.763 5.457 ( -0.400 0.000 0.000) 0.400 5.499 ( 2.457 -0.000 -0.000) 2.457 5.559 ( 6.668 -0.000 -0.000) 6.668 5.592 ( -0.916 0.000 0.000) 0.916 5.836 ( -0.983 0.000 0.000) 0.983 6.124 ( -3.814 0.000 0.000) 3.814 6.277 ( -5.075 0.000 0.000) 5.075 6.285 ( -3.060 0.000 0.000) 3.060 6.682 ( 8.960 -0.000 -0.000) 8.960 6.731 ( 2.405 -0.000 -0.000) 2.405 7.024 ( 14.737 -0.000 -0.000) 14.737 7.078 ( 2.855 -0.000 -0.000) 2.855 7.163 ( 1.114 -0.000 -0.000) 1.114 7.469 ( -2.798 0.000 0.000) 2.798 7.581 ( 0.486 -0.000 -0.000) 0.486 7.859 ( -6.756 0.000 0.000) 6.756 8.108 ( -3.372 0.000 0.000) 3.372 8.136 ( -4.526 0.000 0.000) 4.526 8.270 ( -2.725 0.000 0.000) 2.725 8.626 ( 1.505 -0.000 -0.000) 1.505 ======================= Grid point 88 (26/59) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.921 ( 7.981 7.981 3.125) 11.712 1.991 ( 6.422 6.422 11.763) 14.862 2.199 ( -2.103 -2.103 -0.179) 2.980 2.281 ( -2.810 -2.810 -8.273) 9.178 2.509 ( -0.975 -0.975 -6.956) 7.091 2.611 ( 0.771 0.771 0.328) 1.138 2.752 ( -5.837 -5.837 1.544) 8.398 2.752 ( -4.319 -4.319 2.141) 6.473 3.340 ( 5.098 5.098 3.040) 7.824 3.409 ( 5.686 5.686 -0.616) 8.065 3.427 ( 3.999 3.999 -1.170) 5.776 3.538 ( 1.878 1.878 0.011) 2.656 3.682 ( -2.037 -2.037 2.955) 4.127 3.717 ( 6.373 6.373 7.148) 11.503 3.941 ( -1.535 -1.535 -0.365) 2.201 4.078 ( -0.223 -0.223 -8.671) 8.676 4.184 ( -2.578 -2.578 -7.908) 8.708 4.378 ( -6.474 -6.474 5.236) 10.547 5.029 ( -0.300 -0.300 0.946) 1.037 5.035 ( -2.203 -2.203 -0.813) 3.220 5.098 ( -2.266 -2.266 0.693) 3.278 5.252 ( -4.610 -4.610 0.052) 6.519 5.443 ( -1.158 -1.158 1.380) 2.142 5.467 ( -1.090 -1.090 -1.794) 2.365 5.509 ( -1.167 -1.167 1.795) 2.439 5.546 ( -2.375 -2.375 -0.313) 3.374 5.944 ( 2.859 2.859 1.651) 4.367 6.086 ( 0.491 0.491 0.486) 0.847 6.182 ( -0.377 -0.377 1.613) 1.699 6.207 ( -2.469 -2.469 -2.808) 4.481 7.048 ( 4.774 4.774 4.425) 8.072 7.118 ( 1.560 1.560 1.201) 2.512 7.164 ( 1.536 1.536 -0.618) 2.259 7.191 ( -0.654 -0.654 -5.754) 5.828 7.407 ( 5.558 5.558 0.037) 7.861 7.527 ( 5.788 5.788 2.751) 8.635 7.532 ( 2.632 2.632 -0.691) 3.786 7.719 ( -3.384 -3.384 -2.080) 5.218 8.078 ( -2.404 -2.404 0.604) 3.453 8.121 ( 0.018 0.018 -0.342) 0.343 8.236 ( -2.390 -2.390 -2.996) 4.516 8.239 ( -3.630 -3.630 1.587) 5.373 ======================= Grid point 89 (27/59) ======================= q-point: (-0.62 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.930 ( 8.678 -5.304 -7.753) 12.789 2.004 ( 7.677 -10.182 -4.225) 13.433 2.146 ( -1.598 2.376 -3.086) 4.210 2.303 ( -6.453 6.793 3.555) 10.021 2.491 ( 1.564 6.675 -0.366) 6.866 2.594 ( -2.730 -0.884 -2.044) 3.523 2.739 ( -0.828 -1.514 6.568) 6.791 2.789 ( -6.676 -1.613 5.627) 8.879 3.293 ( 6.192 -4.220 -9.853) 12.379 3.404 ( 3.914 1.715 -4.730) 6.375 3.443 ( 2.602 4.033 -2.307) 5.325 3.583 ( -0.127 -7.119 -0.472) 7.136 3.654 ( 7.758 0.372 1.456) 7.902 3.817 ( -2.030 -7.897 3.291) 8.793 3.925 ( 0.388 0.795 0.242) 0.917 4.086 ( 6.095 9.989 6.190) 13.238 4.157 ( -7.863 9.329 -5.638) 13.440 4.349 ( -7.058 -6.440 4.231) 10.450 5.005 ( -0.093 -0.567 -0.763) 0.955 5.026 ( -2.324 0.561 -0.638) 2.474 5.103 ( -1.499 -1.346 1.485) 2.503 5.206 ( -5.773 0.402 -0.526) 5.811 5.413 ( -0.850 -0.958 -2.199) 2.544 5.438 ( -2.195 0.542 -2.288) 3.217 5.537 ( -0.941 -0.434 3.674) 3.817 5.549 ( -1.870 -0.075 2.563) 3.174 5.974 ( 4.768 -2.085 0.477) 5.226 6.083 ( -0.695 -0.576 -0.286) 0.947 6.161 ( 0.462 0.324 -0.657) 0.866 6.212 ( -3.760 1.262 1.171) 4.135 7.038 ( 3.855 -3.702 -5.400) 7.597 7.090 ( 1.321 -0.259 -3.846) 4.075 7.179 ( 2.048 0.860 1.173) 2.512 7.221 ( 0.362 3.923 2.356) 4.590 7.457 ( 6.497 0.422 -0.532) 6.533 7.507 ( 7.349 -1.893 -1.490) 7.734 7.619 ( -1.256 -1.598 0.165) 2.039 7.691 ( -2.325 2.760 2.680) 4.495 8.029 ( -1.581 0.565 -3.937) 4.280 8.082 ( -2.408 0.008 -3.590) 4.323 8.213 ( 1.741 0.129 3.542) 3.949 8.283 ( -6.143 0.669 3.801) 7.255 ======================= Grid point 90 (28/59) ======================= q-point: (-0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.657 ( 12.088 -12.088 -9.463) 19.540 1.716 ( 13.574 -13.574 -9.392) 21.370 2.188 ( -5.347 5.347 -0.902) 7.615 2.445 ( -10.193 10.193 -0.553) 14.426 2.544 ( 2.679 -2.679 -1.775) 4.183 2.587 ( -1.441 1.441 2.344) 3.106 2.830 ( 2.415 -2.415 2.239) 4.083 2.848 ( -0.164 0.164 7.390) 7.394 2.976 ( 11.150 -11.150 -13.468) 20.737 3.340 ( 1.106 -1.106 -3.965) 4.263 3.432 ( 3.371 -3.371 3.269) 5.781 3.489 ( -2.424 2.424 -2.946) 4.519 3.714 ( -0.458 0.458 -0.858) 1.074 3.772 ( 3.543 -3.543 5.529) 7.462 4.026 ( -3.799 3.799 5.155) 7.446 4.175 ( -8.141 8.141 -5.280) 12.666 4.284 ( -0.584 0.584 3.033) 3.144 4.344 ( -1.202 1.202 2.356) 2.905 4.974 ( 0.154 -0.154 -1.852) 1.865 5.062 ( -3.336 3.336 0.299) 4.728 5.105 ( -1.617 1.617 0.224) 2.298 5.236 ( -2.869 2.869 0.069) 4.058 5.378 ( -1.511 1.511 -2.530) 3.312 5.423 ( -1.515 1.515 -1.802) 2.800 5.582 ( -0.498 0.498 1.214) 1.404 5.608 ( -0.939 0.939 4.948) 5.123 5.910 ( 5.929 -5.929 0.293) 8.390 6.084 ( -0.075 0.075 0.365) 0.380 6.156 ( -0.314 0.314 -0.638) 0.777 6.252 ( -2.673 2.673 -0.483) 3.811 6.898 ( 5.235 -5.235 -4.327) 8.576 7.034 ( 1.322 -1.322 -1.715) 2.537 7.176 ( 1.169 -1.169 -0.772) 1.825 7.285 ( -0.588 0.588 -0.084) 0.836 7.392 ( 5.811 -5.811 -0.436) 8.229 7.445 ( 4.700 -4.700 -0.701) 6.683 7.599 ( 2.376 -2.376 3.188) 4.632 7.786 ( -4.162 4.162 1.086) 5.985 8.008 ( -3.199 3.199 -3.461) 5.696 8.040 ( -3.194 3.194 -4.376) 6.289 8.287 ( -0.834 0.834 2.908) 3.139 8.354 ( -2.639 2.639 3.774) 5.308 ======================= Grid point 92 (29/59) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( 20.458 -10.497 -0.000) 22.994 1.170 ( 22.841 -7.774 -0.000) 24.128 2.010 ( 35.566 -10.946 -0.000) 37.212 2.313 ( -9.078 2.363 0.000) 9.380 2.597 ( -1.160 1.600 0.000) 1.976 2.667 ( -4.105 -0.569 0.000) 4.144 2.749 ( 0.715 -0.999 -0.000) 1.229 2.927 ( 0.646 9.332 0.000) 9.354 2.937 ( 1.300 -0.130 -0.000) 1.307 3.261 ( 0.399 -2.146 -0.000) 2.183 3.344 ( -4.803 -7.217 -0.000) 8.669 3.619 ( -7.452 4.626 0.000) 8.771 3.747 ( -9.696 2.169 0.000) 9.936 3.792 ( 4.730 -1.801 -0.000) 5.062 4.139 ( -4.517 -0.504 0.000) 4.545 4.275 ( -1.924 2.462 0.000) 3.125 4.298 ( -0.733 0.109 0.000) 0.742 4.354 ( 2.869 -0.854 -0.000) 2.993 4.974 ( 0.986 1.206 0.000) 1.558 5.100 ( -5.587 -0.325 0.000) 5.596 5.262 ( -0.695 6.705 0.000) 6.741 5.368 ( -0.392 1.221 0.000) 1.282 5.432 ( -1.040 2.532 0.000) 2.738 5.472 ( 2.420 6.619 0.000) 7.048 5.590 ( 0.941 0.038 -0.000) 0.942 5.680 ( 6.313 -0.700 -0.000) 6.352 5.835 ( 0.846 -2.172 -0.000) 2.331 6.081 ( -2.361 -0.718 0.000) 2.467 6.199 ( -2.509 2.115 0.000) 3.282 6.247 ( -2.816 -0.067 0.000) 2.817 6.749 ( 6.653 0.652 -0.000) 6.685 6.896 ( 4.478 -8.386 -0.000) 9.507 7.096 ( -0.381 -0.859 -0.000) 0.939 7.190 ( 3.242 -1.020 -0.000) 3.399 7.247 ( 7.590 -4.173 -0.000) 8.662 7.413 ( -3.700 0.653 0.000) 3.757 7.613 ( 3.898 -0.853 -0.000) 3.990 7.751 ( -10.668 -3.778 0.000) 11.317 8.038 ( -6.338 2.475 0.000) 6.804 8.086 ( -0.846 0.843 0.000) 1.194 8.264 ( -0.910 -2.020 -0.000) 2.215 8.577 ( -0.832 5.846 0.000) 5.905 ======================= Grid point 93 (30/59) ======================= q-point: (-0.12 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( 21.119 -0.000 8.356) 22.711 1.198 ( 22.326 -0.000 10.605) 24.717 2.029 ( 34.203 -0.000 13.545) 36.787 2.320 ( -8.648 0.000 -1.308) 8.746 2.596 ( -0.862 0.000 -1.520) 1.747 2.659 ( -2.846 0.000 0.105) 2.848 2.762 ( -0.109 -0.000 1.569) 1.573 2.905 ( 0.875 0.000 -3.075) 3.197 3.024 ( -0.894 0.000 -0.064) 0.897 3.229 ( 0.917 -0.000 0.078) 0.921 3.275 ( -2.624 0.000 -0.770) 2.735 3.634 ( -6.984 0.000 -4.737) 8.439 3.694 ( -6.734 0.000 -4.030) 7.847 3.819 ( 1.258 -0.000 1.601) 2.036 4.129 ( -5.304 0.000 -0.711) 5.351 4.257 ( -0.743 0.000 -3.186) 3.272 4.319 ( -1.660 0.000 1.438) 2.196 4.370 ( 2.503 -0.000 2.714) 3.692 4.985 ( 0.795 -0.000 0.202) 0.821 5.100 ( -5.617 0.000 0.621) 5.651 5.341 ( -0.073 -0.000 1.283) 1.285 5.364 ( -1.009 0.000 0.317) 1.058 5.454 ( -0.970 -0.000 1.075) 1.448 5.518 ( 2.369 -0.000 -1.831) 2.994 5.603 ( 1.648 -0.000 1.271) 2.081 5.699 ( 7.185 -0.000 3.272) 7.895 5.752 ( 0.292 0.000 -7.959) 7.964 6.061 ( -3.078 0.000 -1.674) 3.504 6.209 ( -2.465 0.000 -1.105) 2.701 6.279 ( -2.123 -0.000 4.626) 5.090 6.781 ( 5.462 -0.000 0.279) 5.469 6.817 ( 5.997 -0.000 1.633) 6.215 7.097 ( -0.428 -0.000 0.547) 0.694 7.157 ( 6.126 -0.000 -2.696) 6.693 7.215 ( 4.057 -0.000 0.975) 4.173 7.423 ( -3.475 0.000 -0.269) 3.485 7.592 ( 4.226 -0.000 -2.101) 4.719 7.765 ( -11.900 0.000 4.911) 12.874 8.066 ( -4.195 0.000 0.581) 4.235 8.096 ( -1.919 -0.000 1.996) 2.769 8.238 ( -0.396 0.000 -1.730) 1.774 8.618 ( -2.191 0.000 -0.719) 2.305 ======================= Grid point 98 (31/59) ======================= q-point: (-0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.948 ( -0.731 -0.731 -5.989) 6.078 1.948 ( 0.731 0.731 -5.989) 6.078 2.131 ( -0.251 -0.251 -4.886) 4.899 2.131 ( 0.251 0.251 -4.886) 4.899 2.565 ( -2.003 -2.003 3.048) 4.161 2.565 ( 2.003 2.003 3.048) 4.161 2.850 ( -2.364 -2.364 7.827) 8.511 2.850 ( 2.364 2.364 7.827) 8.511 3.243 ( -1.027 -1.027 -8.378) 8.503 3.243 ( 1.027 1.027 -8.378) 8.503 3.521 ( -4.886 -4.886 -2.460) 7.335 3.521 ( 4.886 4.886 -2.460) 7.335 3.781 ( -4.823 -4.823 -1.542) 6.993 3.781 ( 4.823 4.823 -1.542) 6.993 3.962 ( -0.356 -0.356 1.927) 1.992 3.962 ( 0.356 0.356 1.927) 1.992 4.301 ( -6.442 -6.442 3.492) 9.757 4.301 ( 6.442 6.442 3.492) 9.757 4.991 ( -0.018 -0.018 -1.219) 1.219 4.991 ( 0.018 0.018 -1.219) 1.219 5.139 ( -0.993 -0.993 0.859) 1.646 5.139 ( 0.993 0.993 0.859) 1.646 5.379 ( -0.262 -0.262 -2.203) 2.234 5.379 ( 0.262 0.262 -2.203) 2.234 5.584 ( -0.388 -0.388 3.439) 3.483 5.584 ( 0.388 0.388 3.439) 3.483 6.050 ( -1.401 -1.401 0.885) 2.170 6.050 ( 1.401 1.401 0.885) 2.170 6.175 ( -0.919 -0.919 -0.557) 1.413 6.175 ( 0.919 0.919 -0.557) 1.413 7.020 ( -0.616 -0.616 -3.402) 3.511 7.020 ( 0.616 0.616 -3.402) 3.511 7.220 ( -0.058 -0.058 -0.442) 0.450 7.220 ( 0.058 0.058 -0.442) 0.450 7.524 ( -2.203 -2.203 -0.428) 3.144 7.524 ( 2.203 2.203 -0.428) 3.144 7.671 ( -3.965 -3.965 2.703) 6.224 7.671 ( 3.965 3.965 2.703) 6.224 7.964 ( -2.907 -2.907 -5.732) 7.054 7.964 ( 2.907 2.907 -5.732) 7.054 8.296 ( -0.880 -0.880 4.140) 4.323 8.296 ( 0.880 0.880 4.140) 4.323 ======================= Grid point 101 (32/59) ======================= q-point: (-0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.538 ( 15.862 -10.768 -0.000) 19.172 1.608 ( 19.387 -10.020 -0.000) 21.824 2.136 ( -8.063 4.786 0.000) 9.376 2.397 ( -7.426 8.959 0.000) 11.636 2.584 ( 6.807 -6.691 -0.000) 9.545 2.656 ( 6.863 1.345 -0.000) 6.994 2.820 ( 1.080 -6.696 -0.000) 6.783 2.856 ( 7.938 2.465 -0.000) 8.312 2.981 ( 0.980 -2.434 -0.000) 2.624 3.280 ( -3.119 2.457 0.000) 3.971 3.353 ( -2.534 -4.859 -0.000) 5.480 3.513 ( -4.036 -2.671 0.000) 4.840 3.574 ( -7.655 -0.061 0.000) 7.655 3.895 ( 4.676 0.283 -0.000) 4.685 4.078 ( -4.842 2.237 0.000) 5.333 4.116 ( -5.990 6.870 0.000) 9.115 4.305 ( -0.324 -1.889 -0.000) 1.917 4.377 ( 0.639 1.190 0.000) 1.351 4.976 ( 2.296 1.578 -0.000) 2.786 5.054 ( -0.808 1.577 0.000) 1.772 5.174 ( 2.887 5.648 0.000) 6.343 5.333 ( -1.987 5.041 0.000) 5.419 5.353 ( 2.983 4.800 0.000) 5.651 5.418 ( 0.193 3.685 0.000) 3.690 5.616 ( 2.573 -0.115 -0.000) 2.576 5.703 ( 0.655 2.672 0.000) 2.751 5.961 ( 5.859 -5.817 -0.000) 8.257 6.079 ( -0.560 -1.751 -0.000) 1.838 6.144 ( -1.218 1.910 0.000) 2.266 6.202 ( -2.750 1.257 0.000) 3.024 6.860 ( 5.762 -3.164 -0.000) 6.573 7.030 ( 1.323 -3.026 -0.000) 3.302 7.105 ( -1.961 -2.457 -0.000) 3.143 7.195 ( -5.807 -2.357 0.000) 6.267 7.385 ( 0.597 -6.113 -0.000) 6.142 7.396 ( 0.156 -3.629 -0.000) 3.633 7.650 ( -5.976 -3.670 0.000) 7.013 7.756 ( 7.569 -2.252 -0.000) 7.896 7.882 ( -7.307 4.662 0.000) 8.667 8.040 ( 0.333 5.489 0.000) 5.499 8.296 ( 0.524 -2.757 -0.000) 2.806 8.464 ( -2.570 5.557 0.000) 6.123 ======================= Grid point 102 (33/59) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( 18.628 -6.716 5.441) 20.535 1.552 ( 20.602 -5.265 7.556) 22.567 2.189 ( -6.760 2.345 -0.122) 7.157 2.419 ( 7.269 -4.763 2.498) 9.042 2.585 ( -4.417 3.024 1.112) 5.467 2.667 ( 7.383 1.496 -1.149) 7.620 2.752 ( 2.642 -1.684 0.079) 3.134 2.918 ( 3.477 0.483 -2.935) 4.576 2.956 ( -0.076 3.206 2.574) 4.113 3.272 ( -0.664 -3.856 0.179) 3.916 3.309 ( 1.097 -3.602 3.631) 5.231 3.484 ( -8.523 0.090 -0.785) 8.559 3.557 ( -11.142 -0.615 -2.802) 11.506 3.899 ( 6.413 0.255 -0.286) 6.424 4.064 ( -3.485 -0.054 -2.532) 4.308 4.233 ( -4.564 2.245 -1.186) 5.223 4.241 ( -2.530 2.523 -1.572) 3.903 4.403 ( 1.090 -0.643 1.810) 2.208 5.004 ( 2.544 1.298 0.458) 2.893 5.055 ( -0.581 -0.227 -0.291) 0.689 5.279 ( 1.737 6.561 1.262) 6.903 5.364 ( -0.069 1.794 -0.075) 1.797 5.427 ( -0.557 1.825 1.132) 2.219 5.499 ( 2.758 6.409 -0.882) 7.033 5.625 ( 2.493 1.041 0.735) 2.800 5.723 ( 0.781 2.670 -3.816) 4.722 5.859 ( 6.668 -5.047 -1.082) 8.433 6.039 ( -1.335 -1.706 -1.607) 2.697 6.177 ( -1.337 0.810 0.007) 1.563 6.245 ( -1.724 1.029 4.800) 5.203 6.844 ( 4.866 -0.774 1.561) 5.168 6.950 ( 2.755 -5.166 -0.827) 5.913 7.079 ( -2.475 -1.842 1.301) 3.349 7.181 ( -3.908 -1.316 -0.552) 4.160 7.292 ( 2.022 -3.514 -0.585) 4.096 7.373 ( -4.404 -1.491 -0.028) 4.650 7.613 ( -8.741 -2.671 1.842) 9.324 7.718 ( 8.754 -1.445 -1.035) 8.933 7.966 ( -5.808 2.481 3.654) 7.296 8.094 ( 1.136 1.377 0.542) 1.866 8.251 ( 0.849 -1.047 -2.012) 2.422 8.533 ( -4.119 4.354 -0.803) 6.047 ======================= Grid point 103 (34/59) ======================= q-point: (-0.12 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.509 ( 16.882 -0.000 9.561) 19.402 1.649 ( 18.338 -0.000 9.903) 20.841 2.198 ( -5.637 0.000 -0.646) 5.674 2.396 ( -4.793 0.000 -3.144) 5.732 2.614 ( -2.779 0.000 -0.788) 2.888 2.697 ( 12.015 -0.000 5.063) 13.039 2.733 ( -3.032 0.000 -0.807) 3.138 2.903 ( 6.108 -0.000 -0.141) 6.109 3.034 ( 0.117 -0.000 5.850) 5.852 3.250 ( -0.399 0.000 0.319) 0.511 3.346 ( 8.982 -0.000 6.167) 10.895 3.451 ( -6.866 0.000 -4.847) 8.404 3.503 ( -10.561 0.000 -2.445) 10.840 3.888 ( 4.149 -0.000 -1.464) 4.400 4.012 ( -6.180 0.000 -5.123) 8.027 4.126 ( -3.872 0.000 -8.288) 9.148 4.338 ( -1.181 -0.000 4.228) 4.390 4.414 ( -0.208 -0.000 1.379) 1.395 5.002 ( 2.545 -0.000 -1.466) 2.937 5.074 ( -1.423 -0.000 2.804) 3.144 5.351 ( 0.496 0.000 -1.870) 1.934 5.375 ( 1.867 -0.000 1.711) 2.533 5.459 ( -0.961 -0.000 1.386) 1.686 5.536 ( 2.306 -0.000 -0.597) 2.382 5.619 ( 1.195 0.000 -4.664) 4.815 5.669 ( 2.112 -0.000 -1.240) 2.449 5.845 ( 5.488 -0.000 1.900) 5.807 6.006 ( -1.563 0.000 -0.265) 1.585 6.169 ( -0.837 0.000 -1.453) 1.676 6.343 ( -0.840 -0.000 5.752) 5.812 6.864 ( 4.140 -0.000 0.577) 4.180 6.915 ( 3.128 -0.000 3.788) 4.913 7.092 ( -1.023 0.000 0.074) 1.026 7.130 ( -4.302 0.000 -1.276) 4.487 7.293 ( 3.519 -0.000 2.586) 4.367 7.342 ( -5.742 0.000 -2.089) 6.110 7.608 ( -6.234 0.000 -0.763) 6.281 7.701 ( 3.798 -0.000 0.292) 3.809 8.032 ( -2.798 0.000 2.387) 3.678 8.111 ( 0.047 -0.000 0.910) 0.911 8.219 ( 1.422 -0.000 -1.053) 1.769 8.551 ( -4.278 0.000 -1.454) 4.519 ======================= Grid point 108 (35/59) ======================= q-point: ( 0.50 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.851 ( 6.700 -4.509 -0.000) 8.076 1.851 ( -4.509 6.700 0.000) 8.076 2.075 ( 12.578 -7.794 -0.000) 14.797 2.075 ( -7.794 12.578 0.000) 14.797 2.660 ( 1.741 0.238 0.000) 1.757 2.660 ( 0.238 1.741 0.000) 1.757 2.924 ( -3.740 -4.948 0.000) 6.202 2.924 ( -4.948 -3.740 0.000) 6.202 3.120 ( 5.891 -2.283 0.000) 6.318 3.120 ( -2.283 5.891 0.000) 6.318 3.428 ( -2.640 -3.927 0.000) 4.731 3.428 ( -3.927 -2.640 0.000) 4.731 3.727 ( 9.465 -7.283 -0.000) 11.943 3.727 ( -7.283 9.465 0.000) 11.943 4.032 ( 1.559 -1.786 -0.000) 2.371 4.032 ( -1.786 1.559 0.000) 2.371 4.345 ( 0.438 0.086 0.000) 0.446 4.345 ( 0.086 0.438 0.000) 0.446 5.005 ( 4.112 0.776 -0.000) 4.185 5.005 ( 0.776 4.112 0.000) 4.185 5.215 ( 6.995 0.206 -0.000) 6.998 5.215 ( 0.206 6.995 0.000) 6.998 5.370 ( 2.554 1.378 0.000) 2.902 5.370 ( 1.378 2.554 0.000) 2.902 5.661 ( 2.348 0.492 0.000) 2.399 5.661 ( 0.492 2.348 0.000) 2.399 6.100 ( 0.471 -0.160 0.000) 0.497 6.100 ( -0.160 0.471 0.000) 0.497 6.119 ( 0.665 -1.958 0.000) 2.068 6.119 ( -1.958 0.665 0.000) 2.068 6.990 ( 3.512 -3.617 -0.000) 5.042 6.990 ( -3.617 3.512 0.000) 5.042 7.135 ( -1.906 -4.844 -0.000) 5.206 7.135 ( -4.844 -1.906 0.000) 5.206 7.443 ( -5.491 -5.586 0.000) 7.833 7.443 ( -5.586 -5.491 0.000) 7.833 7.694 ( -0.741 -3.176 0.000) 3.261 7.694 ( -3.176 -0.741 0.000) 3.261 7.929 ( 6.567 3.104 0.000) 7.264 7.929 ( 3.104 6.567 0.000) 7.264 8.361 ( 1.846 -2.271 -0.000) 2.927 8.361 ( -2.271 1.846 0.000) 2.927 ======================= Grid point 110 (36/59) ======================= q-point: (-0.38 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.776 ( 12.562 -6.283 2.857) 14.333 1.906 ( 13.529 -4.454 5.317) 15.203 2.063 ( -0.751 3.226 1.736) 3.740 2.303 ( -8.183 12.946 3.183) 15.642 2.555 ( -1.184 -4.416 -8.080) 9.284 2.669 ( -0.941 1.308 -3.430) 3.790 2.820 ( -1.222 -3.065 0.374) 3.321 2.924 ( -3.563 -2.070 1.788) 4.492 3.075 ( 7.986 -3.233 3.178) 9.183 3.250 ( -4.818 3.754 3.910) 7.253 3.313 ( -3.384 -4.729 -2.364) 6.277 3.429 ( -8.154 -3.760 1.863) 9.170 3.611 ( 12.585 -8.851 3.099) 15.694 3.913 ( -3.702 6.694 0.313) 7.656 4.023 ( -1.135 2.161 -2.078) 3.205 4.052 ( -1.872 5.496 0.569) 5.834 4.235 ( -0.197 -0.931 -8.422) 8.475 4.418 ( 0.189 -0.197 3.685) 3.695 5.025 ( 3.524 1.322 0.607) 3.813 5.057 ( 1.379 2.392 -0.380) 2.787 5.245 ( 5.718 4.587 0.109) 7.332 5.307 ( 0.790 6.205 -1.307) 6.391 5.400 ( 1.641 2.498 1.214) 3.226 5.449 ( 2.820 5.158 1.917) 6.183 5.651 ( 3.328 1.206 -1.465) 3.831 5.689 ( 0.596 3.042 -2.892) 4.239 6.015 ( 3.807 -4.375 -2.798) 6.439 6.062 ( 0.070 -1.794 -1.012) 2.061 6.149 ( -0.401 0.582 1.430) 1.595 6.193 ( -2.242 2.269 4.292) 5.347 6.929 ( 2.182 -3.599 0.544) 4.243 6.997 ( -2.863 -1.227 -1.658) 3.529 7.096 ( -3.332 -5.083 2.223) 6.471 7.125 ( -3.901 -0.789 2.019) 4.462 7.345 ( -5.269 -5.551 -0.139) 7.655 7.360 ( -5.150 -6.869 0.749) 8.617 7.579 ( -1.782 -3.058 -3.040) 4.666 7.786 ( -2.820 1.859 1.698) 3.780 7.928 ( 8.047 1.722 2.329) 8.552 8.070 ( 1.580 4.706 2.283) 5.464 8.296 ( 1.697 -2.816 -2.355) 4.044 8.403 ( -4.383 4.153 -1.032) 6.126 ======================= Grid point 111 (37/59) ======================= q-point: (-0.25 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.759 ( 12.093 -3.322 4.038) 13.175 1.926 ( 15.245 -4.052 5.183) 16.604 2.135 ( -0.501 2.171 1.760) 2.840 2.343 ( -4.688 -2.570 -7.189) 8.959 2.509 ( -6.069 5.725 -2.015) 8.583 2.656 ( -2.953 3.345 0.319) 4.473 2.778 ( -0.066 -2.908 0.769) 3.009 2.961 ( -0.214 1.131 3.633) 3.811 3.101 ( 4.727 -2.434 4.837) 7.188 3.233 ( -3.885 -2.100 -0.650) 4.464 3.331 ( -7.871 -0.134 2.446) 8.243 3.383 ( -6.592 -2.641 -1.038) 7.177 3.585 ( 15.304 -5.173 8.189) 18.111 3.893 ( -3.020 -0.991 -6.623) 7.347 3.973 ( 0.148 0.748 -5.875) 5.924 4.086 ( -1.178 0.577 -8.171) 8.275 4.251 ( -1.761 8.510 4.825) 9.940 4.439 ( 0.102 -2.734 2.233) 3.532 5.049 ( 3.701 0.598 -1.141) 3.919 5.071 ( 1.927 0.869 1.543) 2.617 5.321 ( 2.350 5.460 -1.657) 6.171 5.375 ( 2.185 4.517 0.772) 5.077 5.450 ( 0.780 0.718 1.773) 2.066 5.543 ( 3.562 4.104 0.413) 5.449 5.642 ( 1.845 0.582 -3.906) 4.359 5.681 ( 2.769 3.284 -2.383) 4.912 5.927 ( 3.089 -2.591 -1.882) 4.449 6.023 ( 0.635 -2.715 0.947) 2.944 6.158 ( -0.247 -0.005 -0.684) 0.728 6.303 ( -1.597 3.176 4.640) 5.846 6.905 ( -0.131 -2.211 1.002) 2.431 6.972 ( -0.492 -2.645 3.387) 4.326 7.060 ( -5.305 -3.212 2.226) 6.589 7.106 ( -1.224 -2.152 -1.562) 2.928 7.266 ( -7.381 -4.347 -1.283) 8.661 7.332 ( -1.915 -1.549 4.160) 4.834 7.506 ( -5.298 -2.292 -2.172) 6.167 7.786 ( 2.599 0.623 -2.230) 3.480 8.027 ( 4.609 0.815 5.577) 7.280 8.125 ( 1.608 0.615 0.294) 1.746 8.236 ( 1.484 -0.070 -1.620) 2.198 8.450 ( -5.150 3.728 -0.601) 6.386 ======================= Grid point 112 (38/59) ======================= q-point: (-0.12 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.770 ( 4.604 -0.000 -0.706) 4.658 1.888 ( 1.812 0.000 -6.536) 6.783 2.193 ( 5.363 -0.000 5.197) 7.468 2.262 ( 2.246 -0.000 -1.831) 2.898 2.485 ( -6.788 0.000 -1.763) 7.013 2.726 ( -0.213 -0.000 1.984) 1.995 2.798 ( -1.793 -0.000 2.775) 3.304 3.015 ( 2.808 -0.000 2.740) 3.923 3.157 ( 1.531 -0.000 4.233) 4.502 3.202 ( -4.556 0.000 -2.815) 5.356 3.326 ( -8.310 0.000 1.103) 8.383 3.375 ( -0.953 -0.000 2.210) 2.407 3.644 ( -2.439 0.000 -5.816) 6.307 3.750 ( 8.094 -0.000 0.026) 8.094 3.892 ( -1.160 0.000 -5.585) 5.705 4.035 ( 2.162 -0.000 -0.446) 2.208 4.394 ( -0.091 -0.000 3.400) 3.401 4.422 ( -0.185 -0.000 1.143) 1.157 5.025 ( 4.402 -0.000 -1.787) 4.751 5.122 ( 0.845 -0.000 3.745) 3.840 5.321 ( 1.477 0.000 -4.009) 4.273 5.434 ( 2.616 -0.000 0.694) 2.707 5.462 ( 0.428 -0.000 -0.038) 0.430 5.534 ( 3.440 0.000 -3.388) 4.828 5.627 ( 2.542 -0.000 1.240) 2.828 5.687 ( 1.738 -0.000 -1.489) 2.289 5.878 ( 0.232 0.000 -2.005) 2.019 6.040 ( 2.425 -0.000 3.348) 4.134 6.130 ( -1.150 0.000 -2.620) 2.861 6.381 ( -1.919 0.000 1.723) 2.579 6.904 ( -2.059 0.000 1.205) 2.386 6.996 ( -1.339 -0.000 1.552) 2.050 7.055 ( 1.181 -0.000 1.129) 1.634 7.097 ( -2.529 0.000 2.176) 3.337 7.210 ( -7.524 0.000 -0.476) 7.539 7.381 ( 2.545 -0.000 2.222) 3.379 7.455 ( -10.603 0.000 -1.398) 10.695 7.765 ( 3.141 -0.000 -1.039) 3.308 8.078 ( 4.588 -0.000 1.719) 4.899 8.108 ( 1.241 0.000 -1.875) 2.248 8.259 ( 1.778 -0.000 2.474) 3.047 8.480 ( -3.483 0.000 0.760) 3.565 ======================= Grid point 118 (39/59) ======================= q-point: ( 0.62 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.882 ( 0.994 0.994 -2.324) 2.716 2.083 ( 3.455 3.455 5.748) 7.544 2.222 ( 0.309 0.309 -3.748) 3.774 2.232 ( 3.126 3.126 2.492) 5.075 2.401 ( 0.474 0.474 -1.835) 1.954 2.592 ( -2.056 -2.056 -2.914) 4.116 2.834 ( -0.442 -0.442 2.305) 2.389 2.905 ( -1.700 -1.700 1.771) 2.986 3.152 ( -4.138 -4.138 4.101) 7.146 3.242 ( -5.701 -5.701 4.305) 9.140 3.251 ( -0.840 -0.840 0.259) 1.215 3.360 ( -3.265 -3.265 1.241) 4.781 3.799 ( -2.930 -2.930 -4.379) 6.030 3.896 ( 4.252 4.252 3.028) 6.733 3.979 ( 3.791 3.791 -3.108) 6.197 4.018 ( -1.059 -1.059 -4.854) 5.079 4.150 ( 4.447 4.447 -1.204) 6.403 4.463 ( -1.042 -1.042 3.021) 3.361 5.070 ( 2.251 2.251 -0.099) 3.185 5.091 ( 2.419 2.419 0.602) 3.473 5.288 ( 4.932 4.932 -3.743) 7.916 5.353 ( 4.149 4.149 1.581) 6.077 5.451 ( 1.810 1.810 2.151) 3.343 5.536 ( 4.804 4.804 1.335) 6.923 5.654 ( 1.535 1.535 -2.982) 3.688 5.669 ( 3.740 3.740 -3.319) 6.245 5.981 ( -0.337 -0.337 -3.383) 3.417 6.049 ( -2.047 -2.047 -0.544) 2.946 6.184 ( 0.947 0.947 2.429) 2.774 6.233 ( 0.644 0.644 2.101) 2.290 6.928 ( -2.883 -2.883 1.834) 4.471 6.962 ( -3.665 -3.665 3.697) 6.367 7.057 ( -4.239 -4.239 -0.178) 5.998 7.118 ( -1.289 -1.289 0.444) 1.876 7.278 ( -4.100 -4.100 1.542) 6.000 7.285 ( -8.393 -8.393 2.939) 12.228 7.506 ( -0.939 -0.939 -3.920) 4.139 7.779 ( 0.329 0.329 -0.815) 0.939 8.084 ( 4.526 4.526 5.506) 8.443 8.127 ( 1.989 1.989 0.691) 2.896 8.275 ( -0.027 -0.027 -2.187) 2.187 8.345 ( 0.032 0.032 -0.415) 0.417 ======================= Grid point 120 (40/59) ======================= q-point: (-0.25 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.795 ( -1.328 -0.862 -9.583) 9.713 1.906 ( -4.322 -5.975 -15.837) 17.469 2.265 ( 1.890 0.800 1.403) 2.486 2.329 ( 7.421 4.146 6.671) 10.806 2.459 ( 4.483 -3.089 4.458) 7.036 2.636 ( -3.563 7.783 3.114) 9.109 2.819 ( 1.506 -4.064 1.830) 4.705 2.970 ( -4.677 4.068 2.158) 6.564 3.123 ( -4.262 -3.843 1.888) 6.041 3.223 ( -6.817 -4.210 4.682) 9.280 3.250 ( 0.800 -2.791 -1.933) 3.488 3.372 ( -1.345 0.253 3.614) 3.864 3.569 ( -7.045 -4.452 -14.999) 17.159 3.832 ( -1.078 0.204 -8.345) 8.417 3.958 ( 6.112 -1.325 3.331) 7.086 4.096 ( 9.054 1.904 4.137) 10.135 4.299 ( -0.871 7.963 4.193) 9.041 4.469 ( -0.261 -2.755 1.494) 3.145 5.092 ( 4.563 0.924 -0.670) 4.703 5.134 ( 2.370 1.673 2.114) 3.589 5.306 ( 2.385 4.761 -4.102) 6.721 5.430 ( 2.946 3.535 0.592) 4.640 5.494 ( 1.586 -0.125 1.396) 2.116 5.578 ( 3.948 1.992 -2.888) 5.282 5.654 ( 3.668 2.440 -1.324) 4.600 5.679 ( 2.095 4.040 -2.481) 5.184 5.918 ( 1.982 -2.976 -2.755) 4.514 6.029 ( -3.243 1.156 0.435) 3.470 6.175 ( 3.998 -3.793 -0.046) 5.511 6.301 ( -3.753 4.621 1.083) 6.051 6.891 ( -3.321 -3.819 -1.487) 5.275 6.979 ( -3.910 -1.737 1.823) 4.650 7.034 ( -3.315 -2.134 5.529) 6.791 7.093 ( -2.026 -1.279 0.460) 2.440 7.180 ( -3.939 -7.986 1.987) 9.124 7.299 ( -7.932 0.159 1.840) 8.144 7.441 ( 0.899 -1.442 -2.299) 2.859 7.773 ( -0.022 0.640 -0.734) 0.974 8.129 ( 1.555 -0.124 -1.376) 2.080 8.149 ( 1.963 -0.355 -0.208) 2.006 8.296 ( 5.756 0.542 4.056) 7.062 8.401 ( -2.630 4.391 2.764) 5.817 ======================= Grid point 121 (41/59) ======================= q-point: (-0.12 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.585 ( -6.932 0.000 -18.095) 19.377 1.614 ( -8.657 0.000 -16.750) 18.855 2.282 ( -1.787 0.000 0.952) 2.025 2.459 ( 9.738 -0.000 6.639) 11.785 2.521 ( 5.880 -0.000 6.776) 8.971 2.752 ( 1.463 -0.000 1.707) 2.248 2.779 ( -2.451 0.000 -2.374) 3.413 2.993 ( -2.566 0.000 -19.102) 19.274 3.035 ( -8.846 0.000 -2.845) 9.292 3.151 ( -3.344 -0.000 3.346) 4.731 3.266 ( -5.967 0.000 4.473) 7.457 3.404 ( 1.216 0.000 -2.340) 2.637 3.473 ( 1.507 -0.000 8.529) 8.661 3.729 ( -5.710 0.000 -4.521) 7.283 4.038 ( 3.876 -0.000 7.455) 8.403 4.168 ( 11.127 -0.000 4.245) 11.909 4.409 ( -1.292 0.000 1.067) 1.676 4.442 ( 0.503 0.000 -0.568) 0.758 5.081 ( 6.290 -0.000 -1.480) 6.461 5.193 ( 1.318 -0.000 3.484) 3.725 5.284 ( 1.127 0.000 -3.671) 3.840 5.444 ( 3.066 -0.000 -2.613) 4.028 5.495 ( 1.713 -0.000 0.602) 1.816 5.560 ( 3.735 -0.000 -1.393) 3.986 5.653 ( 1.339 0.000 -2.549) 2.879 5.683 ( 1.685 0.000 -2.221) 2.788 5.842 ( 0.173 0.000 -3.732) 3.736 6.049 ( -3.826 0.000 -0.524) 3.862 6.149 ( 5.619 -0.000 2.289) 6.067 6.358 ( -3.436 0.000 1.427) 3.721 6.809 ( -4.888 0.000 -4.979) 6.977 6.958 ( -1.829 0.000 -3.258) 3.737 7.049 ( -6.711 0.000 0.777) 6.756 7.094 ( -1.414 0.000 -0.180) 1.425 7.217 ( -1.315 -0.000 8.761) 8.859 7.295 ( -5.743 0.000 -2.009) 6.085 7.424 ( -0.262 -0.000 1.687) 1.707 7.782 ( -0.418 -0.000 1.655) 1.707 8.107 ( 2.044 -0.000 -0.720) 2.167 8.151 ( 0.808 -0.000 0.985) 1.274 8.333 ( 5.655 -0.000 0.455) 5.673 8.507 ( 0.793 -0.000 5.667) 5.723 ======================= Grid point 128 (42/59) ======================= q-point: (-0.25 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.531 ( -4.158 -4.158 -18.870) 19.764 1.552 ( -5.553 -5.553 -20.883) 22.310 2.250 ( -2.069 -2.069 0.423) 2.956 2.548 ( 5.124 5.124 6.718) 9.881 2.609 ( 2.323 2.323 -0.791) 3.379 2.691 ( 4.205 4.205 7.643) 9.684 2.837 ( -1.906 -1.906 2.107) 3.422 2.908 ( -5.309 -5.309 -15.119) 16.881 2.966 ( 1.473 1.473 -12.475) 12.648 3.150 ( -3.360 -3.360 2.799) 5.514 3.205 ( -5.422 -5.422 5.807) 9.619 3.424 ( 2.302 2.302 3.397) 4.705 3.500 ( -0.879 -0.879 8.391) 8.483 3.672 ( -2.698 -2.698 -6.933) 7.914 4.062 ( 1.057 1.057 6.461) 6.632 4.292 ( 4.642 4.642 3.145) 7.280 4.350 ( 2.159 2.159 2.247) 3.790 4.460 ( -1.453 -1.453 -1.082) 2.322 5.149 ( 3.359 3.359 -0.839) 4.824 5.193 ( 1.869 1.869 2.138) 3.400 5.278 ( 1.242 1.242 -3.218) 3.666 5.470 ( 3.018 3.018 -1.147) 4.419 5.519 ( 0.217 0.217 -0.193) 0.363 5.587 ( 1.862 1.862 -2.512) 3.640 5.643 ( 3.730 3.730 -4.050) 6.650 5.696 ( 1.552 1.552 -1.596) 2.714 5.866 ( -1.012 -1.012 -7.865) 7.994 6.002 ( -1.238 -1.238 3.388) 3.814 6.240 ( 1.815 1.815 0.897) 2.719 6.284 ( -0.238 -0.238 3.057) 3.075 6.773 ( -3.482 -3.482 -5.763) 7.580 6.945 ( -1.355 -1.355 -1.781) 2.616 7.029 ( -5.260 -5.260 -1.881) 7.673 7.049 ( -2.711 -2.711 -0.280) 3.844 7.215 ( -2.600 -2.600 10.535) 11.159 7.248 ( -1.011 -1.011 0.006) 1.430 7.428 ( -0.359 -0.359 0.018) 0.508 7.775 ( -0.368 -0.368 1.364) 1.459 8.133 ( 0.478 0.478 0.122) 0.687 8.144 ( -0.115 -0.115 -0.084) 0.182 8.387 ( 1.029 1.029 1.033) 1.785 8.504 ( 4.298 4.298 7.323) 9.517 ======================= Grid point 129 (43/59) ======================= q-point: (-0.12 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( -6.437 0.000 -23.162) 24.040 1.198 ( -8.970 0.000 -22.249) 23.989 2.119 ( -9.338 0.000 -24.499) 26.218 2.461 ( 1.622 0.000 -10.765) 10.886 2.656 ( 3.692 -0.000 2.008) 4.203 2.676 ( 1.076 -0.000 0.742) 1.307 2.782 ( -3.147 0.000 1.606) 3.533 2.893 ( 6.817 -0.000 1.972) 7.097 2.976 ( -0.272 -0.000 3.589) 3.599 3.178 ( -1.586 -0.000 4.419) 4.695 3.237 ( -5.908 0.000 2.845) 6.558 3.422 ( 1.384 0.000 -3.585) 3.843 3.643 ( 1.443 -0.000 11.380) 11.471 3.674 ( -2.601 -0.000 8.500) 8.889 4.179 ( 1.594 -0.000 7.865) 8.025 4.322 ( 5.437 -0.000 -1.369) 5.607 4.390 ( -0.917 0.000 -1.701) 1.933 4.405 ( -1.242 0.000 -3.417) 3.635 5.131 ( 4.796 0.000 -4.413) 6.517 5.251 ( 0.890 -0.000 2.004) 2.193 5.263 ( -0.566 -0.000 1.476) 1.581 5.464 ( 4.711 -0.000 -2.730) 5.445 5.507 ( 0.492 0.000 -1.269) 1.361 5.557 ( -0.148 0.000 -3.480) 3.483 5.634 ( 2.444 0.000 -3.771) 4.494 5.669 ( 1.489 0.000 -2.084) 2.561 5.730 ( -3.095 0.000 -7.121) 7.764 6.058 ( 0.149 -0.000 4.484) 4.486 6.269 ( 5.797 -0.000 2.382) 6.267 6.339 ( -2.381 0.000 2.125) 3.192 6.661 ( -4.393 0.000 -5.486) 7.028 6.875 ( -0.146 0.000 -5.841) 5.843 6.925 ( -6.383 0.000 -4.800) 7.986 7.025 ( -4.397 0.000 -0.169) 4.400 7.227 ( -0.112 0.000 -2.075) 2.078 7.349 ( -1.056 -0.000 8.855) 8.918 7.448 ( -0.618 -0.000 3.243) 3.301 7.806 ( -1.471 -0.000 3.513) 3.808 8.143 ( 1.860 -0.000 1.286) 2.261 8.161 ( -0.596 -0.000 1.389) 1.511 8.402 ( 2.598 -0.000 0.209) 2.607 8.638 ( 4.788 -0.000 5.505) 7.296 ======================= Grid point 137 (44/59) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 0.000 0.000 -25.824) 25.824 0.765 ( 0.000 0.000 -25.824) 25.824 1.463 ( 0.000 0.000 -46.940) 46.940 2.467 ( -0.000 -0.000 4.414) 4.414 2.691 ( -0.000 -0.000 0.234) 0.234 2.691 ( -0.000 -0.000 0.234) 0.234 2.814 ( -0.000 -0.000 4.106) 4.106 2.864 ( 0.000 0.000 -5.448) 5.448 3.072 ( 0.000 0.000 -2.529) 2.529 3.227 ( -0.000 -0.000 3.523) 3.523 3.227 ( -0.000 -0.000 3.523) 3.523 3.430 ( -0.000 -0.000 8.201) 8.201 3.825 ( -0.000 -0.000 11.530) 11.530 3.825 ( -0.000 -0.000 11.530) 11.530 4.265 ( 0.000 0.000 -9.784) 9.784 4.303 ( -0.000 -0.000 6.853) 6.853 4.342 ( 0.000 0.000 -3.931) 3.931 4.342 ( 0.000 0.000 -3.931) 3.931 5.090 ( 0.000 0.000 -4.611) 4.611 5.288 ( -0.000 -0.000 1.943) 1.943 5.288 ( -0.000 -0.000 1.943) 1.943 5.474 ( 0.000 0.000 -5.008) 5.008 5.484 ( 0.000 0.000 -1.892) 1.892 5.484 ( 0.000 0.000 -1.892) 1.892 5.547 ( 0.000 0.000 -7.588) 7.588 5.658 ( 0.000 0.000 -1.489) 1.489 5.658 ( 0.000 0.000 -1.489) 1.489 6.134 ( -0.000 -0.000 4.576) 4.576 6.354 ( -0.000 -0.000 1.859) 1.859 6.354 ( -0.000 -0.000 1.859) 1.859 6.545 ( 0.000 0.000 -4.678) 4.678 6.789 ( 0.000 0.000 -5.555) 5.555 6.789 ( 0.000 0.000 -5.555) 5.555 6.994 ( -0.000 -0.000 0.334) 0.334 7.191 ( 0.000 0.000 -2.570) 2.570 7.442 ( -0.000 -0.000 5.100) 5.100 7.502 ( -0.000 -0.000 4.384) 4.384 7.848 ( -0.000 -0.000 4.022) 4.022 8.180 ( -0.000 -0.000 1.490) 1.490 8.180 ( -0.000 -0.000 1.490) 1.490 8.418 ( 0.000 0.000 -0.233) 0.233 8.760 ( -0.000 -0.000 4.460) 4.460 ======================= Grid point 156 (45/59) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.080 ( -0.737 -0.737 0.000) 1.042 2.080 ( 0.737 0.737 0.000) 1.042 2.196 ( -2.878 -2.878 0.000) 4.069 2.196 ( 2.878 2.878 0.000) 4.069 2.569 ( -4.854 -4.854 -0.000) 6.864 2.569 ( 4.854 4.854 0.000) 6.864 2.655 ( -1.852 -1.852 0.000) 2.619 2.655 ( 1.852 1.852 0.000) 2.619 3.468 ( -2.841 -2.841 0.000) 4.018 3.468 ( 2.841 2.841 0.000) 4.018 3.508 ( -1.721 -1.721 0.000) 2.433 3.508 ( 1.721 1.721 0.000) 2.433 3.717 ( -3.643 -3.643 0.000) 5.153 3.717 ( 3.643 3.643 0.000) 5.153 4.102 ( -3.456 -3.456 -0.000) 4.888 4.102 ( 3.456 3.456 -0.000) 4.888 4.130 ( -4.499 -4.499 0.000) 6.363 4.130 ( 4.499 4.499 0.000) 6.363 5.008 ( -0.364 -0.364 0.000) 0.515 5.008 ( 0.364 0.364 0.000) 0.515 5.128 ( -3.322 -3.322 0.000) 4.698 5.128 ( 3.322 3.322 0.000) 4.698 5.440 ( -0.669 -0.669 0.000) 0.946 5.440 ( 0.669 0.669 0.000) 0.946 5.501 ( -0.684 -0.684 0.000) 0.967 5.501 ( 0.684 0.684 0.000) 0.967 6.040 ( -3.146 -3.146 0.000) 4.450 6.040 ( 3.146 3.146 0.000) 4.450 6.173 ( -0.083 -0.083 0.000) 0.117 6.173 ( 0.083 0.083 0.000) 0.117 7.144 ( -0.772 -0.772 0.000) 1.092 7.144 ( 0.772 0.772 0.000) 1.092 7.170 ( -0.058 -0.058 0.000) 0.081 7.170 ( 0.058 0.058 0.000) 0.081 7.573 ( -4.317 -4.317 0.000) 6.105 7.573 ( 4.317 4.317 0.000) 6.105 7.604 ( -2.198 -2.198 0.000) 3.109 7.604 ( 2.198 2.198 0.000) 3.109 8.077 ( -2.321 -2.321 0.000) 3.282 8.077 ( 2.321 2.321 0.000) 3.282 8.193 ( -0.641 -0.641 0.000) 0.907 8.193 ( 0.641 0.641 0.000) 0.907 ======================= Grid point 163 (46/59) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( 21.476 -0.000 -0.000) 21.476 1.452 ( 22.741 -0.000 -0.000) 22.741 2.209 ( -6.539 0.000 0.000) 6.539 2.348 ( 16.172 -0.000 -0.000) 16.172 2.590 ( -5.346 0.000 0.000) 5.346 2.694 ( 13.582 -0.000 -0.000) 13.582 2.741 ( -1.577 0.000 0.000) 1.577 2.952 ( 0.448 -0.000 -0.000) 0.448 2.988 ( -3.857 0.000 0.000) 3.857 3.231 ( 0.566 -0.000 -0.000) 0.566 3.242 ( -0.038 0.000 0.000) 0.038 3.487 ( -12.292 0.000 0.000) 12.292 3.584 ( -13.398 0.000 0.000) 13.398 3.906 ( 9.381 -0.000 -0.000) 9.381 4.081 ( -2.454 0.000 0.000) 2.454 4.251 ( -5.314 0.000 0.000) 5.314 4.269 ( -1.441 0.000 0.000) 1.441 4.390 ( 1.623 -0.000 -0.000) 1.623 5.011 ( 2.141 -0.000 -0.000) 2.141 5.055 ( 0.274 -0.000 -0.000) 0.274 5.333 ( 0.627 -0.000 -0.000) 0.627 5.355 ( 1.061 -0.000 -0.000) 1.061 5.432 ( -0.987 0.000 0.000) 0.987 5.598 ( 1.010 -0.000 -0.000) 1.010 5.601 ( 4.770 -0.000 -0.000) 4.770 5.791 ( 7.917 -0.000 -0.000) 7.917 5.811 ( -0.188 0.000 0.000) 0.188 6.047 ( -1.351 0.000 0.000) 1.351 6.165 ( -2.337 0.000 0.000) 2.337 6.223 ( -1.701 0.000 0.000) 1.701 6.817 ( 2.766 -0.000 -0.000) 2.766 6.929 ( 7.113 -0.000 -0.000) 7.113 7.051 ( -4.805 0.000 0.000) 4.805 7.182 ( -2.707 0.000 0.000) 2.707 7.279 ( -0.467 0.000 0.000) 0.467 7.356 ( -4.516 0.000 0.000) 4.516 7.562 ( -7.951 0.000 0.000) 7.951 7.717 ( 10.470 -0.000 -0.000) 10.470 7.959 ( -6.806 0.000 0.000) 6.806 8.101 ( 1.369 -0.000 -0.000) 1.369 8.258 ( 0.944 -0.000 -0.000) 0.944 8.571 ( -4.973 0.000 0.000) 4.973 ======================= Grid point 171 (47/59) ======================= q-point: (-0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( 18.046 -3.748 -0.000) 18.431 1.793 ( 19.721 -3.858 -0.000) 20.095 2.117 ( -2.677 3.916 0.000) 4.743 2.425 ( -3.876 5.931 0.000) 7.085 2.540 ( -0.135 -4.537 -0.000) 4.539 2.699 ( -2.852 -1.115 0.000) 3.063 2.796 ( -1.333 2.946 0.000) 3.234 2.910 ( -6.376 0.665 0.000) 6.410 2.995 ( 3.238 -4.439 -0.000) 5.494 3.265 ( 0.522 -1.899 -0.000) 1.969 3.272 ( -7.177 1.207 0.000) 7.278 3.378 ( -4.486 -1.391 0.000) 4.697 3.471 ( 6.036 -7.050 -0.000) 9.281 3.996 ( 4.595 2.338 -0.000) 5.155 4.065 ( 0.095 2.742 0.000) 2.744 4.128 ( -5.501 5.274 0.000) 7.621 4.270 ( 0.236 -2.827 -0.000) 2.837 4.390 ( -0.963 0.683 0.000) 1.180 5.037 ( 3.201 0.847 -0.000) 3.311 5.085 ( 2.532 0.760 -0.000) 2.643 5.310 ( 3.854 4.617 0.000) 6.014 5.376 ( 1.567 2.498 0.000) 2.949 5.418 ( 1.247 0.823 -0.000) 1.494 5.546 ( 2.233 8.176 0.000) 8.475 5.672 ( 4.527 0.588 -0.000) 4.565 5.768 ( 1.464 4.334 0.000) 4.574 5.953 ( 4.853 -6.160 -0.000) 7.842 6.052 ( 0.585 -1.683 -0.000) 1.782 6.142 ( -1.619 0.208 0.000) 1.633 6.182 ( -2.185 1.808 0.000) 2.836 6.877 ( 1.813 -3.007 -0.000) 3.511 6.978 ( -4.361 -4.145 0.000) 6.017 7.028 ( 0.115 -1.836 -0.000) 1.840 7.102 ( -5.980 1.353 0.000) 6.131 7.260 ( -6.070 -4.769 0.000) 7.719 7.287 ( -7.932 -3.647 0.000) 8.730 7.553 ( 2.444 -2.913 -0.000) 3.802 7.807 ( -4.177 2.396 0.000) 4.815 7.922 ( 9.348 0.214 -0.000) 9.350 8.108 ( 1.365 2.226 0.000) 2.612 8.281 ( 0.952 -1.405 -0.000) 1.697 8.462 ( -6.160 2.934 0.000) 6.823 ======================= Grid point 172 (48/59) ======================= q-point: (-0.25 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( 18.416 -0.000 3.270) 18.704 1.809 ( 19.590 -0.000 5.617) 20.380 2.147 ( -1.488 0.000 0.059) 1.489 2.406 ( -2.289 0.000 -5.083) 5.575 2.550 ( -2.782 -0.000 3.432) 4.418 2.694 ( -3.479 0.000 -0.893) 3.592 2.780 ( -2.006 0.000 -5.685) 6.028 2.911 ( -5.702 0.000 3.247) 6.561 3.015 ( 3.332 -0.000 4.508) 5.606 3.225 ( -1.981 0.000 -0.805) 2.139 3.310 ( -11.999 0.000 0.961) 12.037 3.397 ( -5.421 0.000 -1.374) 5.593 3.425 ( 14.673 -0.000 6.587) 16.083 3.970 ( 1.633 0.000 -4.597) 4.878 4.052 ( 1.642 0.000 -3.945) 4.273 4.193 ( -1.727 0.000 -4.222) 4.561 4.243 ( -1.665 -0.000 4.721) 5.006 4.393 ( -1.173 0.000 0.091) 1.177 5.050 ( 2.664 -0.000 1.023) 2.854 5.080 ( 3.400 -0.000 -1.249) 3.622 5.361 ( 1.518 -0.000 1.384) 2.054 5.400 ( 4.203 -0.000 0.390) 4.221 5.430 ( -0.378 -0.000 1.254) 1.310 5.596 ( 2.850 -0.000 -1.945) 3.451 5.678 ( 3.341 -0.000 -0.289) 3.354 5.771 ( 2.449 0.000 -5.372) 5.904 5.906 ( 5.328 -0.000 1.484) 5.530 6.009 ( -0.580 0.000 -2.537) 2.603 6.163 ( -0.895 -0.000 0.854) 1.237 6.235 ( -1.392 -0.000 5.608) 5.779 6.872 ( 1.343 -0.000 3.061) 3.342 6.943 ( -1.745 0.000 -2.976) 3.450 7.000 ( -4.833 0.000 1.507) 5.063 7.116 ( -3.028 0.000 -1.176) 3.248 7.252 ( -5.967 0.000 2.928) 6.646 7.254 ( -7.755 0.000 0.366) 7.764 7.517 ( 0.091 0.000 -1.706) 1.708 7.818 ( 1.476 -0.000 -1.220) 1.915 7.957 ( 5.224 -0.000 4.452) 6.864 8.126 ( 1.800 -0.000 0.359) 1.836 8.259 ( 0.722 0.000 -1.579) 1.736 8.483 ( -6.518 0.000 -0.264) 6.524 ======================= Grid point 178 (49/59) ======================= q-point: ( 0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.933 ( 8.197 1.523 0.000) 8.337 1.933 ( 1.523 8.197 0.000) 8.337 2.173 ( 14.133 -5.723 -0.000) 15.248 2.173 ( -5.723 14.133 0.000) 15.248 2.651 ( -0.486 -2.842 0.000) 2.884 2.651 ( -2.842 -0.486 0.000) 2.884 2.787 ( -3.045 -6.480 0.000) 7.160 2.787 ( -6.480 -3.045 0.000) 7.160 3.118 ( -2.138 -6.694 0.000) 7.027 3.118 ( -6.694 -2.138 0.000) 7.027 3.311 ( -2.147 -2.844 0.000) 3.564 3.311 ( -2.844 -2.147 0.000) 3.564 3.811 ( 16.927 -7.292 -0.000) 18.431 3.811 ( -7.292 16.927 0.000) 18.431 4.053 ( 2.680 0.034 -0.000) 2.680 4.053 ( 0.034 2.680 0.000) 2.680 4.341 ( -0.214 -0.952 0.000) 0.976 4.341 ( -0.952 -0.214 0.000) 0.976 5.077 ( 3.381 1.295 -0.000) 3.621 5.077 ( 1.295 3.381 0.000) 3.621 5.333 ( 5.315 2.048 -0.000) 5.696 5.333 ( 2.048 5.315 0.000) 5.696 5.460 ( 5.046 3.697 0.000) 6.256 5.460 ( 3.697 5.046 0.000) 6.256 5.724 ( 4.469 1.311 -0.000) 4.657 5.724 ( 1.311 4.469 0.000) 4.657 6.088 ( 0.464 -3.142 -0.000) 3.176 6.088 ( -3.142 0.464 0.000) 3.176 6.108 ( 1.197 -0.669 -0.000) 1.371 6.108 ( -0.669 1.197 0.000) 1.371 6.950 ( -1.834 -4.532 0.000) 4.889 6.950 ( -4.532 -1.834 0.000) 4.889 7.039 ( -2.404 -2.739 0.000) 3.644 7.039 ( -2.739 -2.404 0.000) 3.644 7.252 ( -6.970 -7.268 0.000) 10.070 7.252 ( -7.268 -6.970 0.000) 10.070 7.670 ( 1.441 -0.844 0.000) 1.670 7.670 ( -0.844 1.441 0.000) 1.670 8.057 ( 5.159 2.811 0.000) 5.875 8.057 ( 2.811 5.159 0.000) 5.875 8.341 ( 0.964 -3.412 -0.000) 3.545 8.341 ( -3.412 0.964 0.000) 3.545 ======================= Grid point 180 (50/59) ======================= q-point: (-0.38 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.918 ( 12.686 0.132 -0.806) 12.712 2.067 ( 10.804 2.317 3.424) 11.568 2.149 ( 8.370 0.383 2.154) 8.652 2.351 ( -4.683 4.720 -1.576) 6.833 2.490 ( -1.951 0.824 -5.955) 6.320 2.629 ( -4.359 0.049 -3.347) 5.496 2.743 ( -2.914 -4.114 1.746) 5.335 2.834 ( -6.269 0.106 5.740) 8.501 3.011 ( -6.537 -6.920 4.755) 10.641 3.106 ( -13.251 -4.343 2.307) 14.134 3.265 ( 1.203 0.092 -1.270) 1.752 3.325 ( -2.402 0.115 0.529) 2.462 3.741 ( 17.149 -4.392 2.407) 17.865 3.966 ( 0.499 3.623 -4.682) 5.941 4.053 ( 1.338 1.926 -2.491) 3.421 4.117 ( -2.255 7.031 0.804) 7.428 4.242 ( 1.584 -0.356 -4.024) 4.339 4.386 ( -2.032 -2.026 2.717) 3.952 5.092 ( 3.482 0.744 0.437) 3.588 5.114 ( 2.142 1.500 -0.271) 2.629 5.373 ( 3.426 2.311 0.996) 4.251 5.399 ( 1.311 3.445 0.599) 3.734 5.467 ( 4.664 1.689 -1.368) 5.146 5.590 ( 3.994 6.120 1.499) 7.460 5.717 ( 2.654 0.784 -3.042) 4.113 5.775 ( 3.776 4.821 -2.318) 6.548 6.001 ( 2.545 -3.553 -1.441) 4.602 6.029 ( -0.517 -2.724 -2.445) 3.697 6.152 ( 0.023 0.488 1.757) 1.823 6.192 ( -2.102 1.908 5.878) 6.528 6.878 ( -2.322 -2.216 0.640) 3.273 6.918 ( -4.503 -2.100 -1.586) 5.215 6.967 ( -2.645 -4.356 1.276) 5.254 7.080 ( -3.180 -0.738 1.643) 3.655 7.156 ( -8.877 -4.860 0.347) 10.127 7.188 ( -6.570 -3.980 3.189) 8.317 7.567 ( 3.274 -0.788 -5.416) 6.377 7.780 ( -1.518 1.957 2.824) 3.756 8.070 ( 7.849 1.311 1.861) 8.173 8.144 ( 2.283 1.803 1.204) 3.148 8.276 ( 0.375 -2.233 -1.603) 2.774 8.371 ( -5.887 1.990 0.101) 6.215 ======================= Grid point 181 (51/59) ======================= q-point: (-0.25 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.894 ( 8.348 -0.000 -3.632) 9.104 2.044 ( 3.862 0.000 -8.724) 9.541 2.212 ( 7.959 -0.000 5.264) 9.542 2.317 ( 4.440 -0.000 1.194) 4.598 2.444 ( -6.291 0.000 -6.240) 8.861 2.676 ( -0.993 -0.000 3.750) 3.879 2.721 ( -2.485 -0.000 2.953) 3.860 2.917 ( -4.573 -0.000 6.267) 7.758 3.057 ( -8.326 0.000 5.079) 9.753 3.104 ( -11.275 0.000 3.936) 11.942 3.255 ( 1.778 -0.000 -0.834) 1.963 3.332 ( -1.314 -0.000 1.373) 1.901 3.722 ( 3.520 0.000 -4.753) 5.915 3.895 ( 7.784 -0.000 -3.923) 8.717 3.991 ( 1.141 0.000 -7.322) 7.411 4.103 ( 2.478 0.000 -3.244) 4.082 4.324 ( -0.864 -0.000 4.950) 5.025 4.385 ( -1.110 -0.000 2.675) 2.896 5.111 ( 3.570 -0.000 0.115) 3.572 5.117 ( 3.291 -0.000 0.614) 3.348 5.396 ( 2.951 -0.000 -1.950) 3.537 5.451 ( 1.235 -0.000 2.075) 2.415 5.463 ( 2.207 -0.000 0.225) 2.218 5.640 ( 5.193 -0.000 -1.810) 5.499 5.675 ( 2.198 -0.000 -1.716) 2.789 5.770 ( 4.678 -0.000 -3.691) 5.959 5.930 ( 0.981 0.000 -3.958) 4.078 6.016 ( 0.565 -0.000 2.873) 2.928 6.157 ( 0.814 0.000 -0.934) 1.239 6.297 ( -3.005 -0.000 4.946) 5.788 6.859 ( -3.131 0.000 -0.222) 3.139 6.930 ( -2.995 -0.000 3.089) 4.302 6.969 ( -2.728 -0.000 4.347) 5.132 7.051 ( -5.238 0.000 -0.568) 5.268 7.121 ( -5.951 0.000 -0.723) 5.994 7.242 ( -7.469 0.000 5.497) 9.273 7.487 ( 2.827 0.000 -4.778) 5.551 7.798 ( -0.469 0.000 -1.260) 1.345 8.130 ( 6.748 -0.000 3.039) 7.401 8.152 ( 1.992 -0.000 -1.082) 2.267 8.251 ( 0.896 -0.000 1.274) 1.558 8.399 ( -5.079 0.000 1.463) 5.285 ======================= Grid point 188 (52/59) ======================= q-point: (-0.38 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.954 ( 3.633 3.633 -9.275) 10.603 2.077 ( -2.459 -2.459 -13.642) 14.078 2.274 ( -1.332 -1.332 -2.576) 3.191 2.339 ( 7.560 7.560 5.984) 12.252 2.491 ( 4.339 4.339 4.576) 7.654 2.551 ( 0.687 0.687 1.604) 1.876 2.775 ( -3.839 -3.839 3.375) 6.393 2.848 ( -1.710 -1.710 5.951) 6.423 2.983 ( -6.251 -6.251 5.985) 10.675 3.010 ( -8.397 -8.397 6.613) 13.592 3.282 ( 1.633 1.633 0.880) 2.472 3.320 ( -0.666 -0.666 1.690) 1.935 3.726 ( -2.102 -2.102 -14.103) 14.413 3.973 ( 1.622 1.622 -8.868) 9.160 4.023 ( 1.067 1.067 -4.924) 5.150 4.143 ( 6.234 6.234 5.688) 10.492 4.255 ( 2.589 2.589 2.539) 4.456 4.404 ( -2.865 -2.865 4.010) 5.701 5.136 ( 2.048 2.048 0.436) 2.930 5.148 ( 1.439 1.439 0.954) 2.248 5.417 ( 3.537 3.537 -3.188) 5.932 5.444 ( 2.133 2.133 2.320) 3.805 5.488 ( 0.677 0.677 0.157) 0.971 5.674 ( 2.619 2.619 -3.307) 4.966 5.703 ( 3.548 3.548 1.022) 5.121 5.789 ( 3.748 3.748 -4.879) 7.204 5.970 ( -3.513 -3.513 -1.495) 5.188 6.002 ( 2.124 2.124 -1.586) 3.397 6.199 ( 0.170 0.170 2.633) 2.644 6.234 ( -0.798 -0.798 2.317) 2.577 6.837 ( -2.946 -2.946 1.806) 4.541 6.897 ( -0.306 -0.306 3.570) 3.597 6.948 ( -2.992 -2.992 -0.465) 4.256 7.048 ( -3.419 -3.419 0.844) 4.908 7.054 ( -6.874 -6.874 3.083) 10.199 7.178 ( -2.676 -2.676 4.118) 5.593 7.517 ( 1.281 1.281 -5.271) 5.573 7.792 ( 0.587 0.587 -0.938) 1.253 8.172 ( 1.078 1.078 -1.750) 2.321 8.175 ( 1.446 1.446 0.172) 2.052 8.285 ( 0.859 0.859 4.563) 4.722 8.333 ( -0.672 -0.672 2.347) 2.532 ======================= Grid point 189 (53/59) ======================= q-point: (-0.25 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.782 ( -0.995 0.000 -17.218) 17.247 1.797 ( -3.148 0.000 -18.931) 19.191 2.233 ( -3.490 0.000 -0.499) 3.526 2.517 ( 9.975 -0.000 4.784) 11.063 2.539 ( 9.858 -0.000 7.604) 12.450 2.708 ( -2.494 -0.000 4.130) 4.825 2.731 ( -2.604 -0.000 2.564) 3.655 2.922 ( -4.586 0.000 3.188) 5.585 3.020 ( -4.014 -0.000 6.115) 7.315 3.060 ( -8.112 0.000 7.315) 10.923 3.293 ( 4.773 0.000 -7.889) 9.221 3.373 ( -0.408 -0.000 5.917) 5.931 3.440 ( -5.792 0.000 -13.574) 14.758 3.817 ( -0.809 0.000 -12.605) 12.631 4.004 ( 1.696 -0.000 1.797) 2.471 4.255 ( 9.573 -0.000 4.848) 10.730 4.356 ( -1.294 -0.000 3.231) 3.480 4.421 ( -1.610 -0.000 2.980) 3.387 5.164 ( 3.399 -0.000 0.740) 3.478 5.177 ( 1.653 -0.000 1.993) 2.589 5.370 ( 1.644 0.000 -6.242) 6.455 5.498 ( 1.887 -0.000 1.013) 2.142 5.504 ( 1.304 -0.000 1.782) 2.208 5.638 ( 1.716 0.000 -2.916) 3.384 5.725 ( 4.547 -0.000 -2.424) 5.153 5.761 ( 1.879 0.000 -4.254) 4.651 5.914 ( 2.172 -0.000 -0.337) 2.198 5.998 ( -3.373 0.000 -3.522) 4.877 6.199 ( 4.137 -0.000 1.753) 4.494 6.274 ( -4.579 0.000 1.770) 4.909 6.819 ( -2.707 0.000 -3.551) 4.465 6.948 ( 0.232 -0.000 4.175) 4.181 6.960 ( -2.267 0.000 1.527) 2.733 7.033 ( -4.384 -0.000 7.458) 8.651 7.046 ( -5.627 0.000 0.185) 5.630 7.216 ( -3.210 -0.000 3.027) 4.412 7.459 ( 1.418 0.000 -3.781) 4.038 7.777 ( 0.075 0.000 -1.259) 1.261 8.144 ( 0.898 0.000 -1.792) 2.004 8.156 ( -0.437 0.000 -1.638) 1.695 8.361 ( 2.148 -0.000 3.161) 3.822 8.421 ( 1.052 -0.000 8.150) 8.218 ======================= Grid point 197 (54/59) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.468 ( 0.000 0.000 -22.421) 22.421 1.468 ( 0.000 0.000 -22.421) 22.421 2.208 ( 0.000 0.000 -1.004) 1.004 2.670 ( -0.000 -0.000 1.453) 1.453 2.670 ( -0.000 -0.000 1.453) 1.453 2.696 ( -0.000 -0.000 3.804) 3.804 2.810 ( 0.000 0.000 -23.028) 23.028 2.850 ( -0.000 -0.000 11.862) 11.862 3.000 ( 0.000 0.000 -11.110) 11.110 3.088 ( -0.000 -0.000 6.010) 6.010 3.088 ( -0.000 -0.000 6.010) 6.010 3.491 ( -0.000 -0.000 10.240) 10.240 3.491 ( -0.000 -0.000 10.240) 10.240 3.606 ( 0.000 0.000 -13.782) 13.782 4.077 ( -0.000 -0.000 6.668) 6.668 4.382 ( -0.000 -0.000 1.337) 1.337 4.382 ( -0.000 -0.000 1.337) 1.337 4.417 ( 0.000 0.000 -0.357) 0.357 5.220 ( -0.000 -0.000 2.402) 2.402 5.220 ( -0.000 -0.000 2.402) 2.402 5.274 ( 0.000 0.000 -7.509) 7.509 5.526 ( 0.000 0.000 -0.184) 0.184 5.526 ( 0.000 0.000 -0.184) 0.184 5.604 ( 0.000 0.000 -3.402) 3.402 5.719 ( 0.000 0.000 -3.091) 3.091 5.719 ( 0.000 0.000 -3.091) 3.091 5.835 ( 0.000 0.000 -11.274) 11.274 5.983 ( -0.000 -0.000 5.222) 5.222 6.276 ( -0.000 -0.000 3.130) 3.130 6.276 ( -0.000 -0.000 3.130) 3.130 6.714 ( 0.000 0.000 -6.239) 6.239 6.953 ( 0.000 0.000 -3.785) 3.785 6.953 ( 0.000 0.000 -3.785) 3.785 6.980 ( -0.000 -0.000 0.689) 0.689 7.168 ( -0.000 -0.000 13.448) 13.448 7.234 ( -0.000 -0.000 1.344) 1.344 7.426 ( 0.000 0.000 -1.156) 1.156 7.769 ( -0.000 -0.000 0.452) 0.452 8.141 ( -0.000 -0.000 0.351) 0.351 8.141 ( -0.000 -0.000 0.351) 0.351 8.401 ( -0.000 -0.000 1.600) 1.600 8.570 ( -0.000 -0.000 8.509) 8.509 ======================= Grid point 242 (55/59) ======================= q-point: (-0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.921 ( 17.679 -0.000 -0.000) 17.679 2.045 ( 17.983 -0.000 -0.000) 17.983 2.160 ( 3.592 -0.000 -0.000) 3.592 2.426 ( -5.154 0.000 0.000) 5.154 2.491 ( 2.300 -0.000 -0.000) 2.300 2.654 ( -3.520 0.000 0.000) 3.520 2.753 ( -6.556 0.000 0.000) 6.556 2.828 ( -9.134 0.000 0.000) 9.134 2.839 ( -9.539 0.000 0.000) 9.539 3.060 ( -16.081 0.000 0.000) 16.081 3.273 ( 1.157 -0.000 -0.000) 1.157 3.331 ( -3.142 0.000 0.000) 3.142 3.682 ( 22.185 -0.000 -0.000) 22.185 4.049 ( 2.765 -0.000 -0.000) 2.765 4.094 ( -4.452 0.000 0.000) 4.452 4.168 ( 4.946 -0.000 -0.000) 4.946 4.227 ( -1.246 0.000 0.000) 1.246 4.368 ( -2.719 0.000 0.000) 2.719 5.092 ( 3.634 -0.000 -0.000) 3.634 5.128 ( 2.022 -0.000 -0.000) 2.022 5.377 ( 2.126 -0.000 -0.000) 2.126 5.414 ( -0.162 0.000 0.000) 0.162 5.492 ( 8.158 -0.000 -0.000) 8.158 5.639 ( 1.693 -0.000 -0.000) 1.693 5.750 ( 5.046 -0.000 -0.000) 5.046 5.851 ( 2.564 -0.000 -0.000) 2.564 5.935 ( 1.616 -0.000 -0.000) 1.616 6.063 ( 3.220 -0.000 -0.000) 3.220 6.107 ( -3.423 0.000 0.000) 3.423 6.183 ( -0.907 0.000 0.000) 0.907 6.851 ( -3.137 0.000 0.000) 3.137 6.861 ( -2.128 0.000 0.000) 2.128 7.023 ( -2.342 0.000 0.000) 2.342 7.036 ( -5.983 0.000 0.000) 5.983 7.103 ( -8.175 0.000 0.000) 8.175 7.130 ( -8.224 0.000 0.000) 8.224 7.608 ( 6.493 -0.000 -0.000) 6.493 7.768 ( -3.291 0.000 0.000) 3.291 8.067 ( 9.313 -0.000 -0.000) 9.313 8.146 ( 1.795 -0.000 -0.000) 1.795 8.272 ( -0.651 0.000 0.000) 0.651 8.385 ( -6.813 0.000 0.000) 6.813 ======================= Grid point 250 (56/59) ======================= q-point: ( 0.50 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.125 ( 9.256 6.758 0.000) 11.461 2.125 ( 6.758 9.256 0.000) 11.461 2.298 ( 10.458 -2.634 -0.000) 10.785 2.298 ( -2.634 10.458 0.000) 10.785 2.590 ( -0.873 -2.940 0.000) 3.066 2.590 ( -2.940 -0.873 0.000) 3.066 2.660 ( -3.744 -4.067 0.000) 5.528 2.660 ( -4.067 -3.744 0.000) 5.528 2.881 ( -6.193 -13.321 -0.000) 14.691 2.881 ( -13.321 -6.193 0.000) 14.691 3.295 ( 0.395 -0.309 0.000) 0.502 3.295 ( -0.309 0.395 0.000) 0.502 3.966 ( 7.641 1.542 0.000) 7.795 3.966 ( 1.542 7.641 0.000) 7.795 4.106 ( 5.574 -0.079 -0.000) 5.575 4.106 ( -0.079 5.574 0.000) 5.575 4.307 ( -1.032 -2.848 0.000) 3.030 4.307 ( -2.848 -1.032 0.000) 3.030 5.132 ( 2.041 0.758 -0.000) 2.178 5.132 ( 0.758 2.041 0.000) 2.178 5.400 ( 1.783 0.590 -0.000) 1.878 5.400 ( 0.590 1.783 0.000) 1.878 5.601 ( 5.196 3.822 0.000) 6.450 5.601 ( 3.822 5.196 0.000) 6.450 5.814 ( 3.512 2.749 0.000) 4.460 5.814 ( 2.749 3.512 0.000) 4.460 6.027 ( 0.106 -6.044 -0.000) 6.045 6.027 ( -6.044 0.106 0.000) 6.045 6.135 ( 4.189 -0.771 -0.000) 4.259 6.135 ( -0.771 4.189 0.000) 4.259 6.857 ( -1.822 -2.643 0.000) 3.210 6.857 ( -2.643 -1.822 0.000) 3.210 6.960 ( -3.569 -3.697 0.000) 5.138 6.960 ( -3.697 -3.569 0.000) 5.138 7.071 ( -4.479 -4.577 0.000) 6.404 7.071 ( -4.577 -4.479 0.000) 6.404 7.704 ( 2.034 1.194 0.000) 2.359 7.704 ( 1.194 2.034 0.000) 2.359 8.154 ( 2.874 2.615 0.000) 3.886 8.154 ( 2.615 2.874 0.000) 3.886 8.292 ( -0.574 -3.569 -0.000) 3.615 8.292 ( -3.569 -0.574 0.000) 3.615 ======================= Grid point 252 (57/59) ======================= q-point: (-0.38 0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.106 ( 11.083 -0.000 -5.682) 12.455 2.228 ( 3.834 0.000 -7.811) 8.702 2.278 ( 7.344 -0.000 0.856) 7.394 2.343 ( 2.735 -0.000 2.136) 3.470 2.489 ( 0.921 0.000 -4.867) 4.954 2.590 ( -4.280 0.000 1.923) 4.692 2.656 ( -1.288 -0.000 2.276) 2.615 2.752 ( -4.784 -0.000 6.518) 8.085 2.809 ( -9.863 0.000 8.828) 13.237 2.862 ( -13.119 0.000 3.779) 13.652 3.287 ( 1.163 -0.000 -0.109) 1.168 3.303 ( -1.041 0.000 0.185) 1.057 3.874 ( 3.587 0.000 -8.047) 8.810 4.066 ( 10.093 -0.000 -0.202) 10.095 4.090 ( 1.483 0.000 -2.193) 2.647 4.173 ( -0.079 0.000 -3.933) 3.934 4.248 ( 0.258 -0.000 3.736) 3.745 4.318 ( -4.268 0.000 1.224) 4.440 5.141 ( 2.251 -0.000 0.571) 2.322 5.150 ( 1.075 -0.000 0.282) 1.111 5.421 ( 1.689 -0.000 2.127) 2.717 5.430 ( 0.425 -0.000 2.024) 2.068 5.557 ( 4.073 0.000 -5.253) 6.647 5.701 ( 3.745 -0.000 2.800) 4.676 5.762 ( 3.556 0.000 -4.871) 6.030 5.882 ( 3.632 -0.000 -2.501) 4.410 5.959 ( -3.339 0.000 -0.335) 3.356 6.012 ( 0.795 -0.000 0.089) 0.800 6.165 ( 1.272 -0.000 2.783) 3.059 6.185 ( -0.964 -0.000 2.609) 2.781 6.820 ( -3.040 0.000 -1.644) 3.456 6.867 ( -0.690 -0.000 1.314) 1.484 6.891 ( -1.979 -0.000 2.265) 3.007 6.992 ( -5.375 0.000 -1.589) 5.605 7.003 ( -7.688 0.000 1.965) 7.935 7.092 ( -2.549 -0.000 4.603) 5.262 7.615 ( 2.671 0.000 -6.597) 7.117 7.792 ( 0.755 -0.000 2.649) 2.754 8.171 ( 3.973 -0.000 1.523) 4.255 8.200 ( 3.648 -0.000 0.795) 3.734 8.244 ( -1.408 0.000 -0.928) 1.686 8.304 ( -4.879 0.000 1.425) 5.082 ======================= Grid point 260 (58/59) ======================= q-point: (-0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.036 ( 0.000 0.000 -16.453) 16.453 2.036 ( 0.000 0.000 -16.453) 16.453 2.213 ( 0.000 0.000 -1.431) 1.431 2.536 ( -0.000 -0.000 9.191) 9.191 2.594 ( -0.000 -0.000 3.514) 3.514 2.594 ( -0.000 -0.000 3.514) 3.514 2.623 ( -0.000 -0.000 1.080) 1.080 2.828 ( -0.000 -0.000 5.830) 5.830 2.861 ( -0.000 -0.000 9.554) 9.554 2.861 ( -0.000 -0.000 9.554) 9.554 3.310 ( -0.000 -0.000 2.151) 2.151 3.310 ( -0.000 -0.000 2.151) 2.151 3.692 ( 0.000 0.000 -17.991) 17.991 3.996 ( 0.000 0.000 -11.055) 11.055 4.045 ( 0.000 0.000 -5.603) 5.603 4.292 ( -0.000 -0.000 3.723) 3.723 4.292 ( -0.000 -0.000 3.723) 3.723 4.307 ( -0.000 -0.000 6.831) 6.831 5.169 ( -0.000 -0.000 1.067) 1.067 5.169 ( -0.000 -0.000 1.067) 1.067 5.476 ( -0.000 -0.000 3.100) 3.100 5.476 ( -0.000 -0.000 3.100) 3.100 5.490 ( 0.000 0.000 -7.057) 7.057 5.691 ( 0.000 0.000 -3.302) 3.302 5.845 ( 0.000 0.000 -5.134) 5.134 5.845 ( 0.000 0.000 -5.134) 5.134 5.848 ( -0.000 -0.000 4.085) 4.085 6.067 ( 0.000 0.000 -0.961) 0.961 6.201 ( -0.000 -0.000 1.826) 1.826 6.201 ( -0.000 -0.000 1.826) 1.826 6.789 ( -0.000 -0.000 3.859) 3.859 6.906 ( 0.000 0.000 -2.740) 2.740 6.940 ( -0.000 -0.000 3.898) 3.898 6.940 ( -0.000 -0.000 3.898) 3.898 6.950 ( -0.000 -0.000 1.600) 1.600 7.138 ( -0.000 -0.000 4.327) 4.327 7.542 ( 0.000 0.000 -5.751) 5.751 7.803 ( 0.000 0.000 -1.458) 1.458 8.188 ( 0.000 0.000 -2.937) 2.937 8.188 ( 0.000 0.000 -2.937) 2.937 8.304 ( -0.000 -0.000 8.498) 8.498 8.321 ( -0.000 -0.000 3.846) 3.846 ======================= Grid point 322 (59/59) ======================= q-point: ( 0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.10e-05 6.10e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.317 ( 0.000 -0.000 0.000) 0.000 2.317 ( 0.000 -0.000 0.000) 0.000 2.338 ( -0.000 0.000 0.000) 0.000 2.338 ( 0.000 -0.000 -0.000) 0.000 2.546 ( -0.000 0.000 0.000) 0.000 2.546 ( 0.000 -0.000 -0.000) 0.000 2.632 ( -0.000 0.000 0.000) 0.000 2.632 ( 0.000 -0.000 -0.000) 0.000 2.665 ( 0.000 -0.000 0.000) 0.000 2.665 ( 0.000 -0.000 0.000) 0.000 3.295 ( 0.000 -0.000 -0.000) 0.000 3.295 ( 0.000 -0.000 -0.000) 0.000 4.026 ( 0.000 -0.000 0.000) 0.000 4.026 ( 0.000 -0.000 0.000) 0.000 4.207 ( 0.000 -0.000 0.000) 0.000 4.207 ( 0.000 -0.000 0.000) 0.000 4.232 ( -0.000 0.000 0.000) 0.000 4.232 ( 0.000 -0.000 -0.000) 0.000 5.153 ( 0.000 -0.000 -0.000) 0.000 5.153 ( 0.000 -0.000 -0.000) 0.000 5.416 ( 0.000 -0.000 -0.000) 0.000 5.416 ( 0.000 -0.000 -0.000) 0.000 5.672 ( 0.000 -0.000 0.000) 0.000 5.672 ( 0.000 -0.000 0.000) 0.000 5.894 ( -0.000 0.000 0.000) 0.000 5.894 ( -0.000 0.000 0.000) 0.000 5.942 ( 0.000 -0.000 -0.000) 0.000 5.942 ( 0.000 -0.000 -0.000) 0.000 6.173 ( 0.000 -0.000 -0.000) 0.000 6.173 ( 0.000 -0.000 -0.000) 0.000 6.853 ( -0.000 0.000 0.000) 0.000 6.853 ( 0.000 -0.000 -0.000) 0.000 6.858 ( -0.000 0.000 0.000) 0.000 6.858 ( -0.000 0.000 0.000) 0.000 7.011 ( 0.000 -0.000 0.000) 0.000 7.011 ( 0.000 -0.000 0.000) 0.000 7.733 ( 0.000 -0.000 0.000) 0.000 7.733 ( 0.000 -0.000 0.000) 0.000 8.210 ( -0.000 0.000 0.000) 0.000 8.210 ( -0.000 0.000 0.000) 0.000 8.242 ( 0.000 -0.000 -0.000) 0.000 8.242 ( 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 1960.104 1960.104 2104.800 0.000 -0.000 -0.000 3/21504 20.0 256.721 256.721 270.465 0.000 -0.000 -0.000 3/21504 30.0 84.417 84.417 88.393 0.000 -0.000 -0.000 3/21504 40.0 40.904 40.904 42.941 0.000 -0.000 -0.000 3/21504 50.0 24.393 24.393 25.738 0.000 -0.000 -0.000 3/21504 60.0 16.559 16.559 17.552 0.000 -0.000 -0.000 3/21504 70.0 12.261 12.261 13.038 0.000 -0.000 -0.000 3/21504 80.0 9.643 9.643 10.276 0.000 -0.000 -0.000 3/21504 90.0 7.920 7.920 8.449 0.000 -0.000 -0.000 3/21504 100.0 6.714 6.714 7.166 0.000 -0.000 -0.000 3/21504 110.0 5.828 5.828 6.222 0.000 -0.000 -0.000 3/21504 120.0 5.153 5.153 5.501 0.000 -0.000 -0.000 3/21504 130.0 4.623 4.623 4.934 0.000 -0.000 -0.000 3/21504 140.0 4.194 4.194 4.475 0.000 -0.000 -0.000 3/21504 150.0 3.842 3.842 4.097 0.000 -0.000 -0.000 3/21504 160.0 3.546 3.546 3.781 0.000 -0.000 -0.000 3/21504 170.0 3.294 3.294 3.511 0.000 -0.000 -0.000 3/21504 180.0 3.077 3.077 3.279 0.000 -0.000 -0.000 3/21504 190.0 2.889 2.889 3.077 0.000 -0.000 -0.000 3/21504 200.0 2.722 2.722 2.899 0.000 -0.000 -0.000 3/21504 210.0 2.575 2.575 2.741 0.000 -0.000 -0.000 3/21504 220.0 2.443 2.443 2.601 0.000 -0.000 -0.000 3/21504 230.0 2.325 2.325 2.474 0.000 -0.000 -0.000 3/21504 240.0 2.218 2.218 2.360 0.000 -0.000 -0.000 3/21504 250.0 2.121 2.121 2.256 0.000 -0.000 -0.000 3/21504 260.0 2.032 2.032 2.161 0.000 -0.000 -0.000 3/21504 270.0 1.950 1.950 2.074 0.000 -0.000 -0.000 3/21504 280.0 1.875 1.875 1.994 0.000 -0.000 -0.000 3/21504 290.0 1.806 1.806 1.920 0.000 -0.000 -0.000 3/21504 300.0 1.742 1.742 1.851 0.000 -0.000 -0.000 3/21504 310.0 1.682 1.682 1.788 0.000 -0.000 -0.000 3/21504 320.0 1.627 1.627 1.728 0.000 -0.000 -0.000 3/21504 330.0 1.575 1.575 1.673 0.000 -0.000 -0.000 3/21504 340.0 1.526 1.526 1.621 0.000 -0.000 -0.000 3/21504 350.0 1.480 1.480 1.572 0.000 -0.000 -0.000 3/21504 360.0 1.437 1.437 1.526 0.000 -0.000 -0.000 3/21504 370.0 1.397 1.397 1.483 0.000 -0.000 -0.000 3/21504 380.0 1.358 1.358 1.443 0.000 -0.000 -0.000 3/21504 390.0 1.322 1.322 1.404 0.000 -0.000 -0.000 3/21504 400.0 1.288 1.288 1.368 0.000 -0.000 -0.000 3/21504 410.0 1.255 1.255 1.333 0.000 -0.000 -0.000 3/21504 420.0 1.225 1.225 1.300 0.000 -0.000 -0.000 3/21504 430.0 1.195 1.195 1.269 0.000 -0.000 -0.000 3/21504 440.0 1.167 1.167 1.239 0.000 -0.000 -0.000 3/21504 450.0 1.140 1.140 1.211 0.000 -0.000 -0.000 3/21504 460.0 1.115 1.115 1.184 0.000 -0.000 -0.000 3/21504 470.0 1.091 1.091 1.158 0.000 -0.000 -0.000 3/21504 480.0 1.067 1.067 1.133 0.000 -0.000 -0.000 3/21504 490.0 1.045 1.045 1.109 0.000 -0.000 -0.000 3/21504 500.0 1.024 1.024 1.086 0.000 -0.000 -0.000 3/21504 510.0 1.003 1.003 1.065 0.000 -0.000 -0.000 3/21504 520.0 0.983 0.983 1.044 0.000 -0.000 -0.000 3/21504 530.0 0.964 0.964 1.023 0.000 -0.000 -0.000 3/21504 540.0 0.946 0.946 1.004 0.000 -0.000 -0.000 3/21504 550.0 0.929 0.929 0.985 0.000 -0.000 -0.000 3/21504 560.0 0.912 0.912 0.968 0.000 -0.000 -0.000 3/21504 570.0 0.896 0.896 0.950 0.000 -0.000 -0.000 3/21504 580.0 0.880 0.880 0.934 0.000 -0.000 -0.000 3/21504 590.0 0.865 0.865 0.917 0.000 -0.000 -0.000 3/21504 600.0 0.850 0.850 0.902 0.000 -0.000 -0.000 3/21504 610.0 0.836 0.836 0.887 0.000 -0.000 -0.000 3/21504 620.0 0.822 0.822 0.872 0.000 -0.000 -0.000 3/21504 630.0 0.809 0.809 0.858 0.000 -0.000 -0.000 3/21504 640.0 0.796 0.796 0.845 0.000 -0.000 -0.000 3/21504 650.0 0.784 0.784 0.831 0.000 -0.000 -0.000 3/21504 660.0 0.772 0.772 0.819 0.000 -0.000 -0.000 3/21504 670.0 0.760 0.760 0.806 0.000 -0.000 -0.000 3/21504 680.0 0.749 0.749 0.794 0.000 -0.000 -0.000 3/21504 690.0 0.738 0.738 0.783 0.000 -0.000 -0.000 3/21504 700.0 0.727 0.727 0.771 0.000 -0.000 -0.000 3/21504 710.0 0.717 0.717 0.760 0.000 -0.000 -0.000 3/21504 720.0 0.707 0.707 0.750 0.000 -0.000 -0.000 3/21504 730.0 0.697 0.697 0.739 0.000 -0.000 -0.000 3/21504 740.0 0.687 0.687 0.729 0.000 -0.000 -0.000 3/21504 750.0 0.678 0.678 0.719 0.000 -0.000 -0.000 3/21504 760.0 0.669 0.669 0.710 0.000 -0.000 -0.000 3/21504 770.0 0.660 0.660 0.700 0.000 -0.000 -0.000 3/21504 780.0 0.652 0.652 0.691 0.000 -0.000 -0.000 3/21504 790.0 0.643 0.643 0.682 0.000 -0.000 -0.000 3/21504 800.0 0.635 0.635 0.674 0.000 -0.000 -0.000 3/21504 810.0 0.627 0.627 0.665 0.000 -0.000 -0.000 3/21504 820.0 0.620 0.620 0.657 0.000 -0.000 -0.000 3/21504 830.0 0.612 0.612 0.649 0.000 -0.000 -0.000 3/21504 840.0 0.605 0.605 0.641 0.000 -0.000 -0.000 3/21504 850.0 0.598 0.598 0.634 0.000 -0.000 -0.000 3/21504 860.0 0.591 0.591 0.626 0.000 -0.000 -0.000 3/21504 870.0 0.584 0.584 0.619 0.000 -0.000 -0.000 3/21504 880.0 0.577 0.577 0.612 0.000 -0.000 -0.000 3/21504 890.0 0.571 0.571 0.605 0.000 -0.000 -0.000 3/21504 900.0 0.564 0.564 0.598 0.000 -0.000 -0.000 3/21504 910.0 0.558 0.558 0.592 0.000 -0.000 -0.000 3/21504 920.0 0.552 0.552 0.585 0.000 -0.000 -0.000 3/21504 930.0 0.546 0.546 0.579 0.000 -0.000 -0.000 3/21504 940.0 0.540 0.540 0.573 0.000 -0.000 -0.000 3/21504 950.0 0.534 0.534 0.567 0.000 -0.000 -0.000 3/21504 960.0 0.529 0.529 0.561 0.000 -0.000 -0.000 3/21504 970.0 0.523 0.523 0.555 0.000 -0.000 -0.000 3/21504 980.0 0.518 0.518 0.549 0.000 -0.000 -0.000 3/21504 990.0 0.513 0.513 0.544 0.000 -0.000 -0.000 3/21504 1000.0 0.507 0.507 0.538 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 09:25:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|