----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:57:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmc2_1 (36) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.659468270000000 -3.858986025000000 0.000000000000000 b 5.659468270000000 3.858986025000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.088646390000000 Atomic positions (fractional): *1 O 0.35323387473828 0.64676612526172 0.69351540468221 15.999 2 O 0.64676612526172 0.35323387473828 0.19351540468221 15.999 *3 O 0.88638649838630 0.86247358168616 0.99038212827053 15.999 4 O 0.11361350161370 0.13752641831384 0.49038212827053 15.999 5 O 0.13752641831384 0.11361350161370 0.99038212827053 15.999 6 O 0.86247358168616 0.88638649838630 0.49038212827053 15.999 *7 Cs 0.19272277249488 0.48233265930498 0.25405541967544 132.905 8 Cs 0.48233265930498 0.19272277249488 0.75405541967544 132.905 9 Cs 0.80727722750512 0.51766734069502 0.75405541967544 132.905 10 Cs 0.51766734069502 0.80727722750512 0.25405541967544 132.905 *11 Pb 0.09014199395135 0.90985800604865 0.73460954942586 207.200 12 Pb 0.90985800604865 0.09014199395135 0.23460954942586 207.200 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.318936539999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.717972050000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.088646390000000 Atomic positions (fractional): *1 O 0.50000000000000 0.14676612526172 0.69351540468221 15.999 > 1 2 O 0.50000000000000 0.85323387473828 0.19351540468221 15.999 > 2 *3 O 0.87443004003623 0.98804354164993 0.99038212827053 15.999 > 3 4 O 0.12556995996377 0.01195645835007 0.49038212827053 15.999 > 4 5 O 0.12556995996377 0.98804354164993 0.99038212827053 15.999 > 5 6 O 0.87443004003623 0.01195645835007 0.49038212827053 15.999 > 6 7 O 0.00000000000000 0.64676612526172 0.69351540468221 15.999 > 1 8 O 0.00000000000000 0.35323387473828 0.19351540468221 15.999 > 2 9 O 0.37443004003623 0.48804354164993 0.99038212827053 15.999 > 3 10 O 0.62556995996377 0.51195645835007 0.49038212827053 15.999 > 4 11 O 0.62556995996377 0.48804354164993 0.99038212827053 15.999 > 5 12 O 0.37443004003623 0.51195645835007 0.49038212827053 15.999 > 6 *13 Cs 0.33752771589993 0.14480494340505 0.25405541967544 132.905 > 7 14 Cs 0.33752771589993 0.85519505659495 0.75405541967544 132.905 > 8 15 Cs 0.66247228410007 0.85519505659495 0.75405541967544 132.905 > 9 16 Cs 0.66247228410007 0.14480494340505 0.25405541967544 132.905 > 10 17 Cs 0.83752771589993 0.64480494340505 0.25405541967544 132.905 > 7 18 Cs 0.83752771589993 0.35519505659495 0.75405541967544 132.905 > 8 19 Cs 0.16247228410007 0.35519505659495 0.75405541967544 132.905 > 9 20 Cs 0.16247228410007 0.64480494340505 0.25405541967544 132.905 > 10 *21 Pb 0.50000000000000 0.40985800604865 0.73460954942586 207.200 > 11 22 Pb 0.50000000000000 0.59014199395135 0.23460954942586 207.200 > 12 23 Pb 0.00000000000000 0.90985800604865 0.73460954942586 207.200 > 11 24 Pb 0.00000000000000 0.09014199395135 0.23460954942586 207.200 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.318936539999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.435944100000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.177292780000000 Atomic positions (fractional): *1 O 0.50000000000000 0.07338306263086 0.34675770234111 15.999 > 1 2 O 0.50000000000000 0.57338306263086 0.34675770234111 15.999 > 1 3 O 0.50000000000000 0.07338306263086 0.84675770234111 15.999 > 1 4 O 0.50000000000000 0.57338306263086 0.84675770234111 15.999 > 1 5 O 0.50000000000000 0.42661693736914 0.09675770234111 15.999 > 2 6 O 0.50000000000000 0.92661693736914 0.09675770234111 15.999 > 2 7 O 0.50000000000000 0.42661693736914 0.59675770234111 15.999 > 2 8 O 0.50000000000000 0.92661693736914 0.59675770234111 15.999 > 2 *9 O 0.87443004003623 0.49402177082497 0.49519106413526 15.999 > 3 10 O 0.87443004003623 0.99402177082497 0.49519106413526 15.999 > 3 11 O 0.87443004003623 0.49402177082497 0.99519106413526 15.999 > 3 12 O 0.87443004003623 0.99402177082497 0.99519106413526 15.999 > 3 13 O 0.12556995996377 0.00597822917504 0.24519106413526 15.999 > 4 14 O 0.12556995996377 0.50597822917503 0.24519106413526 15.999 > 4 15 O 0.12556995996377 0.00597822917504 0.74519106413526 15.999 > 4 16 O 0.12556995996377 0.50597822917503 0.74519106413526 15.999 > 4 17 O 0.12556995996377 0.49402177082497 0.49519106413526 15.999 > 5 18 O 0.12556995996377 0.99402177082497 0.49519106413526 15.999 > 5 19 O 0.12556995996377 0.49402177082497 0.99519106413526 15.999 > 5 20 O 0.12556995996377 0.99402177082497 0.99519106413526 15.999 > 5 21 O 0.87443004003623 0.00597822917504 0.24519106413526 15.999 > 6 22 O 0.87443004003623 0.50597822917503 0.24519106413526 15.999 > 6 23 O 0.87443004003623 0.00597822917504 0.74519106413526 15.999 > 6 24 O 0.87443004003623 0.50597822917503 0.74519106413526 15.999 > 6 25 O 0.00000000000000 0.32338306263086 0.34675770234111 15.999 > 1 26 O 0.00000000000000 0.82338306263086 0.34675770234111 15.999 > 1 27 O 0.00000000000000 0.32338306263086 0.84675770234111 15.999 > 1 28 O 0.00000000000000 0.82338306263086 0.84675770234111 15.999 > 1 29 O 0.00000000000000 0.17661693736914 0.09675770234111 15.999 > 2 30 O 0.00000000000000 0.67661693736914 0.09675770234111 15.999 > 2 31 O 0.00000000000000 0.17661693736914 0.59675770234111 15.999 > 2 32 O 0.00000000000000 0.67661693736914 0.59675770234111 15.999 > 2 33 O 0.37443004003623 0.24402177082497 0.49519106413526 15.999 > 3 34 O 0.37443004003623 0.74402177082497 0.49519106413526 15.999 > 3 35 O 0.37443004003623 0.24402177082497 0.99519106413526 15.999 > 3 36 O 0.37443004003623 0.74402177082497 0.99519106413526 15.999 > 3 37 O 0.62556995996377 0.25597822917503 0.24519106413526 15.999 > 4 38 O 0.62556995996377 0.75597822917503 0.24519106413526 15.999 > 4 39 O 0.62556995996377 0.25597822917503 0.74519106413526 15.999 > 4 40 O 0.62556995996377 0.75597822917503 0.74519106413526 15.999 > 4 41 O 0.62556995996377 0.24402177082497 0.49519106413526 15.999 > 5 42 O 0.62556995996377 0.74402177082497 0.49519106413526 15.999 > 5 43 O 0.62556995996377 0.24402177082497 0.99519106413526 15.999 > 5 44 O 0.62556995996377 0.74402177082497 0.99519106413526 15.999 > 5 45 O 0.37443004003623 0.25597822917503 0.24519106413526 15.999 > 6 46 O 0.37443004003623 0.75597822917503 0.24519106413526 15.999 > 6 47 O 0.37443004003623 0.25597822917503 0.74519106413526 15.999 > 6 48 O 0.37443004003623 0.75597822917503 0.74519106413526 15.999 > 6 *49 Cs 0.33752771589993 0.07240247170252 0.12702770983772 132.905 > 7 50 Cs 0.33752771589993 0.57240247170252 0.12702770983772 132.905 > 7 51 Cs 0.33752771589993 0.07240247170252 0.62702770983772 132.905 > 7 52 Cs 0.33752771589993 0.57240247170252 0.62702770983772 132.905 > 7 53 Cs 0.33752771589993 0.42759752829748 0.37702770983772 132.905 > 8 54 Cs 0.33752771589993 0.92759752829748 0.37702770983772 132.905 > 8 55 Cs 0.33752771589993 0.42759752829748 0.87702770983772 132.905 > 8 56 Cs 0.33752771589993 0.92759752829748 0.87702770983772 132.905 > 8 57 Cs 0.66247228410007 0.42759752829748 0.37702770983772 132.905 > 9 58 Cs 0.66247228410007 0.92759752829748 0.37702770983772 132.905 > 9 59 Cs 0.66247228410007 0.42759752829748 0.87702770983772 132.905 > 9 60 Cs 0.66247228410007 0.92759752829748 0.87702770983772 132.905 > 9 61 Cs 0.66247228410007 0.07240247170252 0.12702770983772 132.905 > 10 62 Cs 0.66247228410007 0.57240247170252 0.12702770983772 132.905 > 10 63 Cs 0.66247228410007 0.07240247170252 0.62702770983772 132.905 > 10 64 Cs 0.66247228410007 0.57240247170252 0.62702770983772 132.905 > 10 65 Cs 0.83752771589993 0.32240247170252 0.12702770983772 132.905 > 7 66 Cs 0.83752771589993 0.82240247170252 0.12702770983772 132.905 > 7 67 Cs 0.83752771589993 0.32240247170252 0.62702770983772 132.905 > 7 68 Cs 0.83752771589993 0.82240247170252 0.62702770983772 132.905 > 7 69 Cs 0.83752771589993 0.17759752829748 0.37702770983772 132.905 > 8 70 Cs 0.83752771589993 0.67759752829748 0.37702770983772 132.905 > 8 71 Cs 0.83752771589993 0.17759752829748 0.87702770983772 132.905 > 8 72 Cs 0.83752771589993 0.67759752829748 0.87702770983772 132.905 > 8 73 Cs 0.16247228410007 0.17759752829748 0.37702770983772 132.905 > 9 74 Cs 0.16247228410007 0.67759752829748 0.37702770983772 132.905 > 9 75 Cs 0.16247228410007 0.17759752829748 0.87702770983772 132.905 > 9 76 Cs 0.16247228410007 0.67759752829748 0.87702770983772 132.905 > 9 77 Cs 0.16247228410007 0.32240247170252 0.12702770983772 132.905 > 10 78 Cs 0.16247228410007 0.82240247170252 0.12702770983772 132.905 > 10 79 Cs 0.16247228410007 0.32240247170252 0.62702770983772 132.905 > 10 80 Cs 0.16247228410007 0.82240247170252 0.62702770983772 132.905 > 10 *81 Pb 0.50000000000000 0.20492900302432 0.36730477471293 207.200 > 11 82 Pb 0.50000000000000 0.70492900302432 0.36730477471293 207.200 > 11 83 Pb 0.50000000000000 0.20492900302432 0.86730477471293 207.200 > 11 84 Pb 0.50000000000000 0.70492900302432 0.86730477471293 207.200 > 11 85 Pb 0.50000000000000 0.29507099697568 0.11730477471293 207.200 > 12 86 Pb 0.50000000000000 0.79507099697568 0.11730477471293 207.200 > 12 87 Pb 0.50000000000000 0.29507099697568 0.61730477471293 207.200 > 12 88 Pb 0.50000000000000 0.79507099697568 0.61730477471293 207.200 > 12 89 Pb 0.00000000000000 0.45492900302432 0.36730477471293 207.200 > 11 90 Pb 0.00000000000000 0.95492900302432 0.36730477471293 207.200 > 11 91 Pb 0.00000000000000 0.45492900302432 0.86730477471293 207.200 > 11 92 Pb 0.00000000000000 0.95492900302432 0.86730477471293 207.200 > 11 93 Pb 0.00000000000000 0.04507099697568 0.11730477471293 207.200 > 12 94 Pb 0.00000000000000 0.54507099697568 0.11730477471293 207.200 > 12 95 Pb 0.00000000000000 0.04507099697568 0.61730477471293 207.200 > 12 96 Pb 0.00000000000000 0.54507099697568 0.61730477471293 207.200 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7780951 0.0000000 0.0000000 0.0000000 3.9650363 0.0000000 0.0000000 0.0000000 4.6066640 -------------------------- Born effective charges -------------------------- 1 O -1.5222219 0.0000000 0.0000000 0.0000000 -2.6778815 -0.0995732 0.0000000 0.0252670 -1.7473402 2 O -1.5222219 0.0000000 0.0000000 0.0000000 -2.6778815 0.0995732 0.0000000 -0.0252670 -1.7473402 3 O -1.8641501 -0.0798662 0.0008967 -0.0663360 -1.6693981 -0.3186111 0.0230803 -0.4789445 -2.6855168 4 O -1.8641501 -0.0798662 -0.0008967 -0.0663360 -1.6693981 0.3186111 -0.0230803 0.4789445 -2.6855168 5 O -1.8641501 0.0798662 -0.0008967 0.0663360 -1.6693981 -0.3186111 -0.0230803 -0.4789445 -2.6855168 6 O -1.8641501 0.0798662 0.0008967 0.0663360 -1.6693981 0.3186111 0.0230803 0.4789445 -2.6855168 7 Cs 1.4381453 0.1848488 0.0173276 0.0265079 1.4966007 0.0563437 0.0542590 -0.0112800 1.2388198 8 Cs 1.4381453 -0.1848488 0.0173276 -0.0265079 1.4966007 -0.0563437 0.0542590 0.0112800 1.2388198 9 Cs 1.4381453 0.1848488 -0.0173276 0.0265079 1.4966007 -0.0563437 -0.0542590 0.0112800 1.2388198 10 Cs 1.4381453 -0.1848488 -0.0173276 -0.0265079 1.4966007 0.0563437 -0.0542590 -0.0112800 1.2388198 11 Pb 2.3742315 0.0000000 0.0000000 0.0000000 3.0234763 0.0888382 0.0000000 -0.1298658 4.6407342 12 Pb 2.3742315 0.0000000 0.0000000 0.0000000 3.0234763 -0.0888382 0.0000000 0.1298658 4.6407342 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 6336/6336 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1348 Number of blocks in projector: 1348 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 320 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 172 Use standard eigh solver. Tree of FC basis block matrices: - (1348, 1320), data: False |-- (172, 168), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (256, 252), data: True |-- (256, 252), data: True |-- (320, 312), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 400 - Time: 1.486 Solver_block: 200 / 400 - Time: 1.458 Solver_block: 300 / 400 - Time: 1.460 Solver_block: 400 / 400 - Time: 1.463 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 5.899 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 288/288 Permutation basis: 6336/6336 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1348 Number of blocks in projector: 1348 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 320 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 172 Use standard eigh solver. Tree of FC basis block matrices: - (1348, 1320), data: False |-- (172, 168), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (256, 252), data: True |-- (256, 252), data: True |-- (320, 312), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:57:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:57:25]------------------------- 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 2 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmc2_1 (36) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.659468270000000 -3.858986025000000 0.000000000000000 b 5.659468270000000 3.858986025000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.088646390000000 Atomic positions (fractional): 1 O 0.35323387473828 0.64676612526172 0.69351540468221 15.999 2 O 0.64676612526172 0.35323387473828 0.19351540468221 15.999 3 O 0.88638649838630 0.86247358168616 0.99038212827053 15.999 4 O 0.11361350161370 0.13752641831384 0.49038212827053 15.999 5 O 0.13752641831384 0.11361350161370 0.99038212827053 15.999 6 O 0.86247358168616 0.88638649838630 0.49038212827053 15.999 7 Cs 0.19272277249488 0.48233265930498 0.25405541967544 132.905 8 Cs 0.48233265930498 0.19272277249488 0.75405541967544 132.905 9 Cs 0.80727722750512 0.51766734069502 0.75405541967544 132.905 10 Cs 0.51766734069502 0.80727722750512 0.25405541967544 132.905 11 Pb 0.09014199395135 0.90985800604865 0.73460954942586 207.200 12 Pb 0.90985800604865 0.09014199395135 0.23460954942586 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.318936539999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.435944100000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.177292780000000 Atomic positions (fractional): 1 O 0.50000000000000 0.07338306263086 0.34675770234111 15.999 > 1 2 O 0.50000000000000 0.57338306263086 0.34675770234111 15.999 > 1 3 O 0.50000000000000 0.07338306263086 0.84675770234111 15.999 > 1 4 O 0.50000000000000 0.57338306263086 0.84675770234111 15.999 > 1 5 O 0.50000000000000 0.42661693736914 0.09675770234111 15.999 > 5 6 O 0.50000000000000 0.92661693736914 0.09675770234111 15.999 > 5 7 O 0.50000000000000 0.42661693736914 0.59675770234111 15.999 > 5 8 O 0.50000000000000 0.92661693736914 0.59675770234111 15.999 > 5 9 O 0.87443004003623 0.49402177082497 0.49519106413526 15.999 > 9 10 O 0.87443004003623 0.99402177082497 0.49519106413526 15.999 > 9 11 O 0.87443004003623 0.49402177082497 0.99519106413526 15.999 > 9 12 O 0.87443004003623 0.99402177082497 0.99519106413526 15.999 > 9 13 O 0.12556995996377 0.00597822917504 0.24519106413526 15.999 > 13 14 O 0.12556995996377 0.50597822917503 0.24519106413526 15.999 > 13 15 O 0.12556995996377 0.00597822917504 0.74519106413526 15.999 > 13 16 O 0.12556995996377 0.50597822917503 0.74519106413526 15.999 > 13 17 O 0.12556995996377 0.49402177082497 0.49519106413526 15.999 > 17 18 O 0.12556995996377 0.99402177082497 0.49519106413526 15.999 > 17 19 O 0.12556995996377 0.49402177082497 0.99519106413526 15.999 > 17 20 O 0.12556995996377 0.99402177082497 0.99519106413526 15.999 > 17 21 O 0.87443004003623 0.00597822917504 0.24519106413526 15.999 > 21 22 O 0.87443004003623 0.50597822917503 0.24519106413526 15.999 > 21 23 O 0.87443004003623 0.00597822917504 0.74519106413526 15.999 > 21 24 O 0.87443004003623 0.50597822917503 0.74519106413526 15.999 > 21 25 O 0.00000000000000 0.32338306263086 0.34675770234111 15.999 > 1 26 O 0.00000000000000 0.82338306263086 0.34675770234111 15.999 > 1 27 O 0.00000000000000 0.32338306263086 0.84675770234111 15.999 > 1 28 O 0.00000000000000 0.82338306263086 0.84675770234111 15.999 > 1 29 O 0.00000000000000 0.17661693736914 0.09675770234111 15.999 > 5 30 O 0.00000000000000 0.67661693736914 0.09675770234111 15.999 > 5 31 O 0.00000000000000 0.17661693736914 0.59675770234111 15.999 > 5 32 O 0.00000000000000 0.67661693736914 0.59675770234111 15.999 > 5 33 O 0.37443004003623 0.24402177082497 0.49519106413526 15.999 > 9 34 O 0.37443004003623 0.74402177082497 0.49519106413526 15.999 > 9 35 O 0.37443004003623 0.24402177082497 0.99519106413526 15.999 > 9 36 O 0.37443004003623 0.74402177082497 0.99519106413526 15.999 > 9 37 O 0.62556995996377 0.25597822917503 0.24519106413526 15.999 > 13 38 O 0.62556995996377 0.75597822917503 0.24519106413526 15.999 > 13 39 O 0.62556995996377 0.25597822917503 0.74519106413526 15.999 > 13 40 O 0.62556995996377 0.75597822917503 0.74519106413526 15.999 > 13 41 O 0.62556995996377 0.24402177082497 0.49519106413526 15.999 > 17 42 O 0.62556995996377 0.74402177082497 0.49519106413526 15.999 > 17 43 O 0.62556995996377 0.24402177082497 0.99519106413526 15.999 > 17 44 O 0.62556995996377 0.74402177082497 0.99519106413526 15.999 > 17 45 O 0.37443004003623 0.25597822917503 0.24519106413526 15.999 > 21 46 O 0.37443004003623 0.75597822917503 0.24519106413526 15.999 > 21 47 O 0.37443004003623 0.25597822917503 0.74519106413526 15.999 > 21 48 O 0.37443004003623 0.75597822917503 0.74519106413526 15.999 > 21 49 Cs 0.33752771589993 0.07240247170252 0.12702770983772 132.905 > 49 50 Cs 0.33752771589993 0.57240247170252 0.12702770983772 132.905 > 49 51 Cs 0.33752771589993 0.07240247170252 0.62702770983772 132.905 > 49 52 Cs 0.33752771589993 0.57240247170252 0.62702770983772 132.905 > 49 53 Cs 0.33752771589993 0.42759752829748 0.37702770983772 132.905 > 53 54 Cs 0.33752771589993 0.92759752829748 0.37702770983772 132.905 > 53 55 Cs 0.33752771589993 0.42759752829748 0.87702770983772 132.905 > 53 56 Cs 0.33752771589993 0.92759752829748 0.87702770983772 132.905 > 53 57 Cs 0.66247228410007 0.42759752829748 0.37702770983772 132.905 > 57 58 Cs 0.66247228410007 0.92759752829748 0.37702770983772 132.905 > 57 59 Cs 0.66247228410007 0.42759752829748 0.87702770983772 132.905 > 57 60 Cs 0.66247228410007 0.92759752829748 0.87702770983772 132.905 > 57 61 Cs 0.66247228410007 0.07240247170252 0.12702770983772 132.905 > 61 62 Cs 0.66247228410007 0.57240247170252 0.12702770983772 132.905 > 61 63 Cs 0.66247228410007 0.07240247170252 0.62702770983772 132.905 > 61 64 Cs 0.66247228410007 0.57240247170252 0.62702770983772 132.905 > 61 65 Cs 0.83752771589993 0.32240247170252 0.12702770983772 132.905 > 49 66 Cs 0.83752771589993 0.82240247170252 0.12702770983772 132.905 > 49 67 Cs 0.83752771589993 0.32240247170252 0.62702770983772 132.905 > 49 68 Cs 0.83752771589993 0.82240247170252 0.62702770983772 132.905 > 49 69 Cs 0.83752771589993 0.17759752829748 0.37702770983772 132.905 > 53 70 Cs 0.83752771589993 0.67759752829748 0.37702770983772 132.905 > 53 71 Cs 0.83752771589993 0.17759752829748 0.87702770983772 132.905 > 53 72 Cs 0.83752771589993 0.67759752829748 0.87702770983772 132.905 > 53 73 Cs 0.16247228410007 0.17759752829748 0.37702770983772 132.905 > 57 74 Cs 0.16247228410007 0.67759752829748 0.37702770983772 132.905 > 57 75 Cs 0.16247228410007 0.17759752829748 0.87702770983772 132.905 > 57 76 Cs 0.16247228410007 0.67759752829748 0.87702770983772 132.905 > 57 77 Cs 0.16247228410007 0.32240247170252 0.12702770983772 132.905 > 61 78 Cs 0.16247228410007 0.82240247170252 0.12702770983772 132.905 > 61 79 Cs 0.16247228410007 0.32240247170252 0.62702770983772 132.905 > 61 80 Cs 0.16247228410007 0.82240247170252 0.62702770983772 132.905 > 61 81 Pb 0.50000000000000 0.20492900302432 0.36730477471293 207.200 > 81 82 Pb 0.50000000000000 0.70492900302432 0.36730477471293 207.200 > 81 83 Pb 0.50000000000000 0.20492900302432 0.86730477471293 207.200 > 81 84 Pb 0.50000000000000 0.70492900302432 0.86730477471293 207.200 > 81 85 Pb 0.50000000000000 0.29507099697568 0.11730477471293 207.200 > 85 86 Pb 0.50000000000000 0.79507099697568 0.11730477471293 207.200 > 85 87 Pb 0.50000000000000 0.29507099697568 0.61730477471293 207.200 > 85 88 Pb 0.50000000000000 0.79507099697568 0.61730477471293 207.200 > 85 89 Pb 0.00000000000000 0.45492900302432 0.36730477471293 207.200 > 81 90 Pb 0.00000000000000 0.95492900302432 0.36730477471293 207.200 > 81 91 Pb 0.00000000000000 0.45492900302432 0.86730477471293 207.200 > 81 92 Pb 0.00000000000000 0.95492900302432 0.86730477471293 207.200 > 81 93 Pb 0.00000000000000 0.04507099697568 0.11730477471293 207.200 > 85 94 Pb 0.00000000000000 0.54507099697568 0.11730477471293 207.200 > 85 95 Pb 0.00000000000000 0.04507099697568 0.61730477471293 207.200 > 85 96 Pb 0.00000000000000 0.54507099697568 0.61730477471293 207.200 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7780951 0.0000000 0.0000000 0.0000000 3.9650363 0.0000000 0.0000000 0.0000000 4.6066640 -------------------------- Born effective charges -------------------------- 1 O -1.5222219 0.0000000 0.0000000 0.0000000 -2.6778815 -0.0995732 0.0000000 0.0252670 -1.7473402 2 O -1.5222219 0.0000000 0.0000000 0.0000000 -2.6778815 0.0995732 0.0000000 -0.0252670 -1.7473402 3 O -1.8641501 -0.0798662 0.0008967 -0.0663360 -1.6693981 -0.3186111 0.0230803 -0.4789445 -2.6855168 4 O -1.8641501 -0.0798662 -0.0008967 -0.0663360 -1.6693981 0.3186111 -0.0230803 0.4789445 -2.6855168 5 O -1.8641501 0.0798662 -0.0008967 0.0663360 -1.6693981 -0.3186111 -0.0230803 -0.4789445 -2.6855168 6 O -1.8641501 0.0798662 0.0008967 0.0663360 -1.6693981 0.3186111 0.0230803 0.4789445 -2.6855168 7 Cs 1.4381453 0.1848488 0.0173276 0.0265079 1.4966007 0.0563437 0.0542590 -0.0112800 1.2388198 8 Cs 1.4381453 -0.1848488 0.0173276 -0.0265079 1.4966007 -0.0563437 0.0542590 0.0112800 1.2388198 9 Cs 1.4381453 0.1848488 -0.0173276 0.0265079 1.4966007 -0.0563437 -0.0542590 0.0112800 1.2388198 10 Cs 1.4381453 -0.1848488 -0.0173276 -0.0265079 1.4966007 0.0563437 -0.0542590 -0.0112800 1.2388198 11 Pb 2.3742315 0.0000000 0.0000000 0.0000000 3.0234763 0.0888382 0.0000000 -0.1298658 4.6407342 12 Pb 2.3742315 0.0000000 0.0000000 0.0000000 3.0234763 -0.0888382 0.0000000 0.1298658 4.6407342 ---------------------------------------------------------------------------- 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[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000002 (xxx) 0.00000002 (xxx) 0.00000002 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (yz) -0.00000001 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:57:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:57:37]------------------------- 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 2 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmc2_1 (36) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.659468270000000 -3.858986025000000 0.000000000000000 b 5.659468270000000 3.858986025000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.088646390000000 Atomic positions (fractional): 1 O 0.35323387473828 0.64676612526172 0.69351540468221 15.999 2 O 0.64676612526172 0.35323387473828 0.19351540468221 15.999 3 O 0.88638649838630 0.86247358168616 0.99038212827053 15.999 4 O 0.11361350161370 0.13752641831384 0.49038212827053 15.999 5 O 0.13752641831384 0.11361350161370 0.99038212827053 15.999 6 O 0.86247358168616 0.88638649838630 0.49038212827053 15.999 7 Cs 0.19272277249488 0.48233265930498 0.25405541967544 132.905 8 Cs 0.48233265930498 0.19272277249488 0.75405541967544 132.905 9 Cs 0.80727722750512 0.51766734069502 0.75405541967544 132.905 10 Cs 0.51766734069502 0.80727722750512 0.25405541967544 132.905 11 Pb 0.09014199395135 0.90985800604865 0.73460954942586 207.200 12 Pb 0.90985800604865 0.09014199395135 0.23460954942586 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.318936539999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.435944100000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.177292780000000 Atomic positions (fractional): 1 O 0.50000000000000 0.07338306263086 0.34675770234111 15.999 > 1 2 O 0.50000000000000 0.57338306263086 0.34675770234111 15.999 > 1 3 O 0.50000000000000 0.07338306263086 0.84675770234111 15.999 > 1 4 O 0.50000000000000 0.57338306263086 0.84675770234111 15.999 > 1 5 O 0.50000000000000 0.42661693736914 0.09675770234111 15.999 > 5 6 O 0.50000000000000 0.92661693736914 0.09675770234111 15.999 > 5 7 O 0.50000000000000 0.42661693736914 0.59675770234111 15.999 > 5 8 O 0.50000000000000 0.92661693736914 0.59675770234111 15.999 > 5 9 O 0.87443004003623 0.49402177082497 0.49519106413526 15.999 > 9 10 O 0.87443004003623 0.99402177082497 0.49519106413526 15.999 > 9 11 O 0.87443004003623 0.49402177082497 0.99519106413526 15.999 > 9 12 O 0.87443004003623 0.99402177082497 0.99519106413526 15.999 > 9 13 O 0.12556995996377 0.00597822917504 0.24519106413526 15.999 > 13 14 O 0.12556995996377 0.50597822917503 0.24519106413526 15.999 > 13 15 O 0.12556995996377 0.00597822917504 0.74519106413526 15.999 > 13 16 O 0.12556995996377 0.50597822917503 0.74519106413526 15.999 > 13 17 O 0.12556995996377 0.49402177082497 0.49519106413526 15.999 > 17 18 O 0.12556995996377 0.99402177082497 0.49519106413526 15.999 > 17 19 O 0.12556995996377 0.49402177082497 0.99519106413526 15.999 > 17 20 O 0.12556995996377 0.99402177082497 0.99519106413526 15.999 > 17 21 O 0.87443004003623 0.00597822917504 0.24519106413526 15.999 > 21 22 O 0.87443004003623 0.50597822917503 0.24519106413526 15.999 > 21 23 O 0.87443004003623 0.00597822917504 0.74519106413526 15.999 > 21 24 O 0.87443004003623 0.50597822917503 0.74519106413526 15.999 > 21 25 O 0.00000000000000 0.32338306263086 0.34675770234111 15.999 > 1 26 O 0.00000000000000 0.82338306263086 0.34675770234111 15.999 > 1 27 O 0.00000000000000 0.32338306263086 0.84675770234111 15.999 > 1 28 O 0.00000000000000 0.82338306263086 0.84675770234111 15.999 > 1 29 O 0.00000000000000 0.17661693736914 0.09675770234111 15.999 > 5 30 O 0.00000000000000 0.67661693736914 0.09675770234111 15.999 > 5 31 O 0.00000000000000 0.17661693736914 0.59675770234111 15.999 > 5 32 O 0.00000000000000 0.67661693736914 0.59675770234111 15.999 > 5 33 O 0.37443004003623 0.24402177082497 0.49519106413526 15.999 > 9 34 O 0.37443004003623 0.74402177082497 0.49519106413526 15.999 > 9 35 O 0.37443004003623 0.24402177082497 0.99519106413526 15.999 > 9 36 O 0.37443004003623 0.74402177082497 0.99519106413526 15.999 > 9 37 O 0.62556995996377 0.25597822917503 0.24519106413526 15.999 > 13 38 O 0.62556995996377 0.75597822917503 0.24519106413526 15.999 > 13 39 O 0.62556995996377 0.25597822917503 0.74519106413526 15.999 > 13 40 O 0.62556995996377 0.75597822917503 0.74519106413526 15.999 > 13 41 O 0.62556995996377 0.24402177082497 0.49519106413526 15.999 > 17 42 O 0.62556995996377 0.74402177082497 0.49519106413526 15.999 > 17 43 O 0.62556995996377 0.24402177082497 0.99519106413526 15.999 > 17 44 O 0.62556995996377 0.74402177082497 0.99519106413526 15.999 > 17 45 O 0.37443004003623 0.25597822917503 0.24519106413526 15.999 > 21 46 O 0.37443004003623 0.75597822917503 0.24519106413526 15.999 > 21 47 O 0.37443004003623 0.25597822917503 0.74519106413526 15.999 > 21 48 O 0.37443004003623 0.75597822917503 0.74519106413526 15.999 > 21 49 Cs 0.33752771589993 0.07240247170252 0.12702770983772 132.905 > 49 50 Cs 0.33752771589993 0.57240247170252 0.12702770983772 132.905 > 49 51 Cs 0.33752771589993 0.07240247170252 0.62702770983772 132.905 > 49 52 Cs 0.33752771589993 0.57240247170252 0.62702770983772 132.905 > 49 53 Cs 0.33752771589993 0.42759752829748 0.37702770983772 132.905 > 53 54 Cs 0.33752771589993 0.92759752829748 0.37702770983772 132.905 > 53 55 Cs 0.33752771589993 0.42759752829748 0.87702770983772 132.905 > 53 56 Cs 0.33752771589993 0.92759752829748 0.87702770983772 132.905 > 53 57 Cs 0.66247228410007 0.42759752829748 0.37702770983772 132.905 > 57 58 Cs 0.66247228410007 0.92759752829748 0.37702770983772 132.905 > 57 59 Cs 0.66247228410007 0.42759752829748 0.87702770983772 132.905 > 57 60 Cs 0.66247228410007 0.92759752829748 0.87702770983772 132.905 > 57 61 Cs 0.66247228410007 0.07240247170252 0.12702770983772 132.905 > 61 62 Cs 0.66247228410007 0.57240247170252 0.12702770983772 132.905 > 61 63 Cs 0.66247228410007 0.07240247170252 0.62702770983772 132.905 > 61 64 Cs 0.66247228410007 0.57240247170252 0.62702770983772 132.905 > 61 65 Cs 0.83752771589993 0.32240247170252 0.12702770983772 132.905 > 49 66 Cs 0.83752771589993 0.82240247170252 0.12702770983772 132.905 > 49 67 Cs 0.83752771589993 0.32240247170252 0.62702770983772 132.905 > 49 68 Cs 0.83752771589993 0.82240247170252 0.62702770983772 132.905 > 49 69 Cs 0.83752771589993 0.17759752829748 0.37702770983772 132.905 > 53 70 Cs 0.83752771589993 0.67759752829748 0.37702770983772 132.905 > 53 71 Cs 0.83752771589993 0.17759752829748 0.87702770983772 132.905 > 53 72 Cs 0.83752771589993 0.67759752829748 0.87702770983772 132.905 > 53 73 Cs 0.16247228410007 0.17759752829748 0.37702770983772 132.905 > 57 74 Cs 0.16247228410007 0.67759752829748 0.37702770983772 132.905 > 57 75 Cs 0.16247228410007 0.17759752829748 0.87702770983772 132.905 > 57 76 Cs 0.16247228410007 0.67759752829748 0.87702770983772 132.905 > 57 77 Cs 0.16247228410007 0.32240247170252 0.12702770983772 132.905 > 61 78 Cs 0.16247228410007 0.82240247170252 0.12702770983772 132.905 > 61 79 Cs 0.16247228410007 0.32240247170252 0.62702770983772 132.905 > 61 80 Cs 0.16247228410007 0.82240247170252 0.62702770983772 132.905 > 61 81 Pb 0.50000000000000 0.20492900302432 0.36730477471293 207.200 > 81 82 Pb 0.50000000000000 0.70492900302432 0.36730477471293 207.200 > 81 83 Pb 0.50000000000000 0.20492900302432 0.86730477471293 207.200 > 81 84 Pb 0.50000000000000 0.70492900302432 0.86730477471293 207.200 > 81 85 Pb 0.50000000000000 0.29507099697568 0.11730477471293 207.200 > 85 86 Pb 0.50000000000000 0.79507099697568 0.11730477471293 207.200 > 85 87 Pb 0.50000000000000 0.29507099697568 0.61730477471293 207.200 > 85 88 Pb 0.50000000000000 0.79507099697568 0.61730477471293 207.200 > 85 89 Pb 0.00000000000000 0.45492900302432 0.36730477471293 207.200 > 81 90 Pb 0.00000000000000 0.95492900302432 0.36730477471293 207.200 > 81 91 Pb 0.00000000000000 0.45492900302432 0.86730477471293 207.200 > 81 92 Pb 0.00000000000000 0.95492900302432 0.86730477471293 207.200 > 81 93 Pb 0.00000000000000 0.04507099697568 0.11730477471293 207.200 > 85 94 Pb 0.00000000000000 0.54507099697568 0.11730477471293 207.200 > 85 95 Pb 0.00000000000000 0.04507099697568 0.61730477471293 207.200 > 85 96 Pb 0.00000000000000 0.54507099697568 0.61730477471293 207.200 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7780951 0.0000000 0.0000000 0.0000000 3.9650363 0.0000000 0.0000000 0.0000000 4.6066640 -------------------------- Born effective charges -------------------------- 1 O -1.5222219 0.0000000 0.0000000 0.0000000 -2.6778815 -0.0995732 0.0000000 0.0252670 -1.7473402 2 O -1.5222219 0.0000000 0.0000000 0.0000000 -2.6778815 0.0995732 0.0000000 -0.0252670 -1.7473402 3 O -1.8641501 -0.0798662 0.0008967 -0.0663360 -1.6693981 -0.3186111 0.0230803 -0.4789445 -2.6855168 4 O -1.8641501 -0.0798662 -0.0008967 -0.0663360 -1.6693981 0.3186111 -0.0230803 0.4789445 -2.6855168 5 O -1.8641501 0.0798662 -0.0008967 0.0663360 -1.6693981 -0.3186111 -0.0230803 -0.4789445 -2.6855168 6 O -1.8641501 0.0798662 0.0008967 0.0663360 -1.6693981 0.3186111 0.0230803 0.4789445 -2.6855168 7 Cs 1.4381453 0.1848488 0.0173276 0.0265079 1.4966007 0.0563437 0.0542590 -0.0112800 1.2388198 8 Cs 1.4381453 -0.1848488 0.0173276 -0.0265079 1.4966007 -0.0563437 0.0542590 0.0112800 1.2388198 9 Cs 1.4381453 0.1848488 -0.0173276 0.0265079 1.4966007 -0.0563437 -0.0542590 0.0112800 1.2388198 10 Cs 1.4381453 -0.1848488 -0.0173276 -0.0265079 1.4966007 0.0563437 -0.0542590 -0.0112800 1.2388198 11 Pb 2.3742315 0.0000000 0.0000000 0.0000000 3.0234763 0.0888382 0.0000000 -0.1298658 4.6407342 12 Pb 2.3742315 0.0000000 0.0000000 0.0000000 3.0234763 -0.0888382 0.0000000 0.1298658 4.6407342 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (xxx) 0.00000002 (xxx) 0.00000002 (xxx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.65, Number of G-points: 293, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/105) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 105 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 1.331 ( 0.000 0.000 0.000) 0.000 1.424 ( 0.000 0.000 -0.000) 0.000 1.463 ( 0.000 0.000 0.000) 0.000 1.862 ( 0.000 0.000 -0.000) 0.000 2.057 ( 0.000 0.000 -0.000) 0.000 2.057 ( 0.000 0.000 -0.000) 0.000 2.068 ( 0.000 0.000 0.000) 0.000 2.192 ( 0.000 0.000 0.000) 0.000 2.337 ( 0.000 0.000 0.000) 0.000 2.347 ( 0.000 0.000 -0.000) 0.000 2.566 ( 0.000 0.000 -0.000) 0.000 2.653 ( 0.000 0.000 0.000) 0.000 2.716 ( 0.000 0.000 0.000) 0.000 2.747 ( 0.000 0.000 0.000) 0.000 3.153 ( 0.000 0.000 0.000) 0.000 3.497 ( 0.000 0.000 0.000) 0.000 3.528 ( 0.000 0.000 0.000) 0.000 4.104 ( 0.000 0.000 -0.000) 0.000 4.906 ( 0.000 0.000 0.000) 0.000 5.673 ( 0.000 0.000 -0.000) 0.000 5.703 ( 0.000 0.000 0.000) 0.000 5.954 ( 0.000 0.000 0.000) 0.000 7.321 ( 0.000 0.000 0.000) 0.000 8.747 ( 0.000 0.000 -0.000) 0.000 10.217 ( 0.000 0.000 0.000) 0.000 10.678 ( 0.000 0.000 -0.000) 0.000 11.819 ( 0.000 0.000 -0.000) 0.000 13.067 ( 0.000 0.000 0.000) 0.000 13.382 ( 0.000 0.000 0.000) 0.000 14.034 ( 0.000 0.000 -0.000) 0.000 14.370 ( 0.000 0.000 0.000) 0.000 16.436 ( 0.000 0.000 -0.000) 0.000 16.982 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/105) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.300 ( 7.086 -12.794 0.000) 14.626 0.322 ( 6.545 -15.611 0.000) 16.928 0.586 ( 15.136 -25.280 0.000) 29.465 1.355 ( -1.690 -2.316 0.000) 2.868 1.403 ( 1.940 2.419 0.000) 3.101 1.480 ( 0.049 -1.310 0.000) 1.311 1.872 ( 0.609 -0.122 0.000) 0.621 1.960 ( 1.893 8.457 0.000) 8.666 2.067 ( -4.358 0.887 0.000) 4.447 2.085 ( -1.322 -2.438 0.000) 2.773 2.237 ( -3.777 2.959 0.000) 4.798 2.293 ( -1.313 2.321 0.000) 2.667 2.391 ( 1.384 -2.485 0.000) 2.844 2.576 ( -6.301 3.014 0.000) 6.985 2.664 ( 0.735 -10.087 0.000) 10.114 2.820 ( 9.522 0.179 0.000) 9.523 3.077 ( -5.475 0.011 0.000) 5.475 3.182 ( 1.448 5.192 0.000) 5.391 3.492 ( 0.076 2.611 0.000) 2.612 3.552 ( 4.247 -1.309 0.000) 4.444 4.092 ( -1.644 3.862 0.000) 4.197 4.893 ( 14.813 27.498 0.000) 31.234 5.660 ( 0.070 1.544 0.000) 1.546 5.729 ( -0.632 -1.380 0.000) 1.518 6.138 ( 7.909 -12.720 0.000) 14.978 8.102 ( -43.203 -25.633 0.000) 50.235 8.748 ( 0.131 -0.115 0.000) 0.174 10.218 ( 0.114 0.019 0.000) 0.116 10.677 ( -0.104 0.070 0.000) 0.126 12.288 ( 54.574 34.159 0.000) 64.383 13.071 ( 0.474 -0.133 0.000) 0.492 13.392 ( -0.040 0.087 0.000) 0.096 14.042 ( 0.652 -0.527 0.000) 0.838 14.781 ( -9.413 -3.869 0.000) 10.177 16.981 ( 0.746 0.667 0.000) 1.000 17.235 ( -40.813 -25.925 0.000) 48.351 ======================= Grid point 2 (3/105) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( 4.139 -12.846 0.000) 13.496 0.643 ( 8.754 -13.364 0.000) 15.976 1.140 ( 13.759 -22.686 0.000) 26.532 1.322 ( 1.276 4.495 0.000) 4.672 1.413 ( -1.742 -1.422 0.000) 2.248 1.494 ( -0.055 -0.089 0.000) 0.105 1.795 ( -1.164 8.064 0.000) 8.148 1.927 ( 0.235 1.061 0.000) 1.087 1.963 ( -4.531 1.668 0.000) 4.828 2.067 ( -2.573 4.112 0.000) 4.850 2.173 ( 0.452 0.927 0.000) 1.032 2.259 ( 0.039 0.315 0.000) 0.317 2.422 ( -1.726 0.149 0.000) 1.733 2.478 ( -5.075 -0.192 0.000) 5.078 2.866 ( 5.696 -3.219 0.000) 6.543 2.910 ( 6.320 -4.606 0.000) 7.820 2.971 ( -11.540 -0.909 0.000) 11.576 3.124 ( -1.096 1.631 0.000) 1.965 3.429 ( -0.620 4.196 0.000) 4.242 3.629 ( 5.753 -0.532 0.000) 5.778 3.972 ( -0.530 9.437 0.000) 9.452 4.629 ( 3.674 15.841 0.000) 16.261 5.631 ( -0.151 1.825 0.000) 1.831 5.748 ( -0.144 -1.380 0.000) 1.388 6.438 ( 7.640 -12.182 0.000) 14.380 8.018 ( -21.833 -8.796 0.000) 23.538 8.752 ( 0.187 -0.154 0.000) 0.243 10.219 ( 0.167 0.013 0.000) 0.168 10.674 ( -0.153 0.123 0.000) 0.196 12.351 ( 23.581 11.710 0.000) 26.329 13.081 ( 0.750 -0.271 0.000) 0.798 13.390 ( -0.099 0.078 0.000) 0.126 14.063 ( 1.097 -0.742 0.000) 1.324 14.727 ( -5.789 -0.162 0.000) 5.791 16.978 ( 1.565 1.172 0.000) 1.955 17.194 ( -19.730 -10.534 0.000) 22.366 ======================= Grid point 3 (4/105) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( 1.997 -11.696 0.000) 11.865 0.940 ( 9.192 -10.617 0.000) 14.044 1.242 ( 2.080 6.804 0.000) 7.115 1.393 ( -2.956 0.453 0.000) 2.990 1.450 ( -1.579 1.365 0.000) 2.088 1.558 ( 0.505 1.167 0.000) 1.271 1.703 ( 3.805 -11.181 0.000) 11.810 1.838 ( 0.566 4.372 0.000) 4.409 1.956 ( -0.169 5.333 0.000) 5.335 2.011 ( 0.811 -4.369 0.000) 4.443 2.158 ( -0.374 1.683 0.000) 1.724 2.291 ( 0.889 -2.847 0.000) 2.982 2.347 ( -4.222 3.414 0.000) 5.430 2.462 ( -1.929 -0.430 0.000) 1.977 2.713 ( -4.440 11.251 0.000) 12.096 2.972 ( -0.045 -2.064 0.000) 2.064 3.081 ( -0.987 -0.940 0.000) 1.363 3.197 ( 1.205 -16.551 0.000) 16.595 3.359 ( -0.425 3.225 0.000) 3.253 3.680 ( 3.556 0.772 0.000) 3.639 3.778 ( -0.176 13.644 0.000) 13.645 4.483 ( 1.239 5.830 0.000) 5.960 5.603 ( -0.198 1.224 0.000) 1.240 5.766 ( 0.035 -0.829 0.000) 0.830 6.670 ( 5.033 -7.124 0.000) 8.722 7.922 ( -11.286 -2.617 0.000) 11.585 8.757 ( 0.135 -0.103 0.000) 0.170 10.221 ( 0.122 -0.000 0.000) 0.122 10.671 ( -0.112 0.102 0.000) 0.151 12.415 ( 10.139 3.790 0.000) 10.824 13.094 ( 0.595 -0.257 0.000) 0.648 13.388 ( -0.063 0.048 0.000) 0.080 14.086 ( 0.942 -0.531 0.000) 1.081 14.670 ( -3.324 0.579 0.000) 3.374 16.978 ( 1.766 1.106 0.000) 2.084 17.149 ( -9.978 -4.487 0.000) 10.940 ======================= Grid point 4 (5/105) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 0.000 -0.000 0.000) 0.000 1.094 ( 0.000 -0.000 0.000) 0.000 1.240 ( 0.000 -0.000 0.000) 0.000 1.288 ( -0.000 0.000 0.000) 0.000 1.397 ( -0.000 -0.000 0.000) 0.000 1.504 ( 0.000 -0.000 0.000) 0.000 1.799 ( 0.000 -0.000 0.000) 0.000 1.865 ( 0.000 -0.000 0.000) 0.000 1.983 ( 0.000 -0.000 0.000) 0.000 2.091 ( 0.000 -0.000 0.000) 0.000 2.130 ( 0.000 -0.000 0.000) 0.000 2.240 ( 0.000 -0.000 0.000) 0.000 2.334 ( 0.000 -0.000 0.000) 0.000 2.439 ( 0.000 -0.000 0.000) 0.000 2.570 ( -0.000 -0.000 0.000) 0.000 2.990 ( 0.000 0.000 0.000) 0.000 3.078 ( 0.000 -0.000 0.000) 0.000 3.328 ( 0.000 -0.000 0.000) 0.000 3.442 ( 0.000 0.000 0.000) 0.000 3.565 ( 0.000 -0.000 0.000) 0.000 3.699 ( 0.000 -0.000 0.000) 0.000 4.446 ( 0.000 -0.000 0.000) 0.000 5.591 ( 0.000 -0.000 0.000) 0.000 5.773 ( 0.000 -0.000 0.000) 0.000 6.759 ( 0.000 -0.000 0.000) 0.000 7.877 ( 0.000 -0.000 0.000) 0.000 8.758 ( 0.000 -0.000 0.000) 0.000 10.221 ( 0.000 -0.000 0.000) 0.000 10.669 ( 0.000 -0.000 0.000) 0.000 12.442 ( 0.000 -0.000 0.000) 0.000 13.099 ( 0.000 -0.000 0.000) 0.000 13.387 ( 0.000 -0.000 0.000) 0.000 14.096 ( 0.000 -0.000 0.000) 0.000 14.646 ( 0.000 -0.000 0.000) 0.000 16.980 ( 0.000 -0.000 0.000) 0.000 17.128 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 10 (6/105) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.176 ( 7.776 -0.000 0.000) 7.776 0.283 ( 13.301 -0.000 0.000) 13.301 0.685 ( 29.427 -0.000 0.000) 29.427 1.314 ( -0.881 0.000 0.000) 0.881 1.420 ( -4.485 0.000 0.000) 4.485 1.450 ( 1.593 -0.000 0.000) 1.593 1.873 ( 0.881 -0.000 0.000) 0.881 1.993 ( -3.725 0.000 0.000) 3.725 2.034 ( -2.772 0.000 0.000) 2.772 2.141 ( 0.190 -0.000 0.000) 0.190 2.251 ( 1.409 -0.000 0.000) 1.409 2.284 ( -0.113 0.000 0.000) 0.113 2.400 ( 2.398 -0.000 0.000) 2.398 2.523 ( -14.024 0.000 0.000) 14.024 2.585 ( 1.417 -0.000 0.000) 1.417 2.700 ( -3.649 0.000 0.000) 3.649 3.092 ( -0.157 0.000 0.000) 0.157 3.308 ( 0.550 -0.000 0.000) 0.550 3.542 ( 1.191 -0.000 0.000) 1.191 3.570 ( 5.893 -0.000 0.000) 5.893 4.107 ( 0.190 -0.000 0.000) 0.190 5.579 ( -2.506 0.000 0.000) 2.506 5.683 ( 0.756 -0.000 0.000) 0.756 5.700 ( -0.258 0.000 0.000) 0.258 5.897 ( -4.859 0.000 0.000) 4.859 7.362 ( 3.468 -0.000 0.000) 3.468 8.750 ( 0.247 -0.000 0.000) 0.247 10.218 ( 0.025 -0.000 0.000) 0.025 10.676 ( -0.199 0.000 0.000) 0.199 13.075 ( 0.697 -0.000 0.000) 0.697 13.379 ( -0.268 0.000 0.000) 0.268 13.471 ( -9.326 0.000 0.000) 9.326 14.121 ( 6.003 -0.000 0.000) 6.003 14.351 ( -1.638 0.000 0.000) 1.638 16.442 ( 0.576 -0.000 0.000) 0.576 16.999 ( 1.425 -0.000 0.000) 1.425 ======================= Grid point 11 (7/105) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.381 ( 4.506 -12.366 0.000) 13.162 0.552 ( 11.228 -11.938 0.000) 16.389 1.072 ( 20.426 -10.755 0.000) 23.084 1.334 ( 2.326 -1.634 0.000) 2.843 1.378 ( -6.167 -1.802 0.000) 6.425 1.469 ( 1.694 -0.128 0.000) 1.699 1.881 ( -0.287 1.062 0.000) 1.101 1.931 ( -7.325 4.602 0.000) 8.650 1.956 ( -1.302 3.324 0.000) 3.570 2.083 ( -0.158 1.391 0.000) 1.400 2.234 ( -2.400 2.720 0.000) 3.628 2.273 ( 1.652 1.956 0.000) 2.561 2.388 ( -7.527 -0.762 0.000) 7.565 2.426 ( 1.454 -0.577 0.000) 1.565 2.693 ( 1.727 -9.691 0.000) 9.844 2.737 ( -7.784 -7.644 0.000) 10.910 3.075 ( -0.688 1.018 0.000) 1.228 3.215 ( 1.179 9.462 0.000) 9.536 3.517 ( 1.947 4.420 0.000) 4.830 3.668 ( 5.808 -2.117 0.000) 6.182 4.077 ( -0.055 4.189 0.000) 4.190 5.067 ( 2.130 32.242 0.000) 32.312 5.661 ( 0.036 2.027 0.000) 2.028 5.723 ( 0.181 -1.651 0.000) 1.661 6.211 ( -3.083 -22.502 0.000) 22.712 7.577 ( -7.094 -16.685 0.000) 18.131 8.753 ( 0.288 -0.076 0.000) 0.298 10.219 ( -0.015 -0.093 0.000) 0.094 10.673 ( -0.239 0.040 0.000) 0.242 12.973 ( 9.518 29.510 0.000) 31.007 13.096 ( 1.983 2.041 0.000) 2.846 13.387 ( -0.496 -0.076 0.000) 0.502 14.091 ( 3.681 2.549 0.000) 4.477 14.557 ( -8.210 -11.598 0.000) 14.210 16.680 ( -11.019 -21.531 0.000) 24.187 17.018 ( 2.215 -0.187 0.000) 2.223 ======================= Grid point 12 (8/105) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( 2.725 -12.530 0.000) 12.823 0.868 ( 10.347 -11.774 0.000) 15.674 1.297 ( -1.483 -4.091 0.000) 4.352 1.332 ( -7.060 -2.392 0.000) 7.454 1.424 ( 0.667 2.242 0.000) 2.339 1.576 ( 10.951 -3.940 0.000) 11.638 1.680 ( -4.268 5.748 0.000) 7.160 1.873 ( -1.709 0.766 0.000) 1.872 1.959 ( 1.225 -2.668 0.000) 2.935 2.038 ( -2.415 3.973 0.000) 4.650 2.173 ( -0.883 1.293 0.000) 1.566 2.278 ( 1.074 -1.095 0.000) 1.534 2.350 ( -0.465 1.100 0.000) 1.194 2.443 ( 0.343 0.029 0.000) 0.344 2.704 ( -10.460 -0.287 0.000) 10.464 2.914 ( 1.486 -14.030 0.000) 14.109 3.046 ( 1.455 3.389 0.000) 3.689 3.100 ( -0.413 2.914 0.000) 2.943 3.456 ( 2.641 5.899 0.000) 6.464 3.734 ( 3.583 0.867 0.000) 3.686 3.966 ( -0.024 9.409 0.000) 9.409 4.682 ( 1.205 17.769 0.000) 17.809 5.626 ( -0.215 1.981 0.000) 1.992 5.751 ( 0.418 -1.290 0.000) 1.356 6.491 ( -3.885 -16.459 0.000) 16.911 7.714 ( -4.683 -9.795 0.000) 10.857 8.757 ( 0.227 -0.051 0.000) 0.233 10.220 ( -0.096 -0.095 0.000) 0.135 10.670 ( -0.198 0.037 0.000) 0.202 12.708 ( 8.199 16.879 0.000) 18.765 13.103 ( 1.099 0.223 0.000) 1.122 13.384 ( -0.428 -0.156 0.000) 0.455 14.098 ( 1.744 0.692 0.000) 1.877 14.595 ( -5.114 -4.173 0.000) 6.601 16.823 ( -10.498 -11.880 0.000) 15.854 17.063 ( 3.370 -1.752 0.000) 3.798 ======================= Grid point 13 (9/105) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 2.013 -10.667 0.000) 10.855 1.124 ( 5.073 -4.293 0.000) 6.645 1.242 ( -3.945 5.005 0.000) 6.373 1.331 ( -1.478 -0.226 0.000) 1.495 1.362 ( -4.982 -0.898 0.000) 5.062 1.404 ( -6.523 1.545 0.000) 6.703 1.807 ( -2.069 -1.897 0.000) 2.807 1.885 ( 0.156 2.186 0.000) 2.192 1.989 ( 5.360 -0.680 0.000) 5.402 2.058 ( 4.309 -5.810 0.000) 7.234 2.149 ( 0.066 1.450 0.000) 1.452 2.299 ( 0.239 4.012 0.000) 4.019 2.333 ( 2.137 -0.174 0.000) 2.144 2.432 ( -0.556 -0.038 0.000) 0.558 2.568 ( -4.844 2.385 0.000) 5.400 3.005 ( 0.749 1.423 0.000) 1.608 3.059 ( -1.029 -1.687 0.000) 1.977 3.221 ( 0.883 -16.270 0.000) 16.294 3.399 ( 3.701 5.048 0.000) 6.260 3.715 ( -0.352 3.625 0.000) 3.642 3.775 ( -0.209 13.564 0.000) 13.565 4.499 ( 0.280 6.785 0.000) 6.791 5.598 ( -0.164 1.057 0.000) 1.069 5.771 ( 0.402 -0.544 0.000) 0.676 6.643 ( -6.710 -9.226 0.000) 11.408 7.831 ( 2.449 -6.995 0.000) 7.412 8.759 ( 0.095 0.052 0.000) 0.108 10.219 ( -0.211 -0.068 0.000) 0.221 10.668 ( -0.093 -0.034 0.000) 0.099 12.552 ( 2.395 10.755 0.000) 11.019 13.106 ( 0.507 0.485 0.000) 0.702 13.383 ( -0.344 -0.231 0.000) 0.415 14.099 ( 0.123 0.485 0.000) 0.501 14.612 ( -1.635 -2.950 0.000) 3.373 16.868 ( -7.020 -6.480 0.000) 9.553 17.148 ( 5.126 -2.755 0.000) 5.819 ======================= Grid point 14 (10/105) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( -7.171 10.308 0.000) 12.557 1.000 ( -0.330 -1.025 0.000) 1.077 1.146 ( -3.885 3.326 0.000) 5.114 1.368 ( 0.066 -5.128 0.000) 5.128 1.409 ( -1.878 -3.191 0.000) 3.702 1.461 ( 3.079 -8.721 0.000) 9.248 1.791 ( -1.775 0.505 0.000) 1.845 1.863 ( -5.781 -1.369 0.000) 5.940 1.927 ( 2.731 12.561 0.000) 12.855 2.069 ( -0.537 3.553 0.000) 3.593 2.131 ( 0.081 -1.520 0.000) 1.523 2.321 ( 1.446 -0.639 0.000) 1.581 2.352 ( 4.317 -1.120 0.000) 4.460 2.477 ( 2.164 -1.751 0.000) 2.784 2.575 ( -0.620 -5.865 0.000) 5.898 3.008 ( 1.696 -0.493 0.000) 1.767 3.075 ( -0.141 -1.436 0.000) 1.443 3.383 ( 4.714 2.333 0.000) 5.260 3.441 ( -0.050 4.234 0.000) 4.234 3.565 ( 0.011 -2.904 0.000) 2.904 3.649 ( -4.280 2.011 0.000) 4.729 4.439 ( -0.589 1.043 0.000) 1.198 5.591 ( 0.024 -0.285 0.000) 0.286 5.777 ( 0.300 0.307 0.000) 0.429 6.643 ( -7.747 -0.918 0.000) 7.801 8.001 ( 8.347 -6.402 0.000) 10.520 8.758 ( -0.030 0.158 0.000) 0.160 10.217 ( -0.297 -0.054 0.000) 0.302 10.669 ( 0.014 -0.141 0.000) 0.142 12.387 ( -3.952 8.959 0.000) 9.792 13.098 ( -0.095 0.761 0.000) 0.767 13.384 ( -0.186 -0.280 0.000) 0.336 14.086 ( -0.648 0.616 0.000) 0.894 14.659 ( 0.943 -3.313 0.000) 3.444 16.894 ( -3.922 -4.379 0.000) 5.878 17.262 ( 7.367 -2.746 0.000) 7.862 ======================= Grid point 15 (11/105) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( -7.828 11.061 0.000) 13.551 0.847 ( -0.284 14.537 0.000) 14.539 1.199 ( -1.279 -7.540 0.000) 7.647 1.426 ( -1.152 10.552 0.000) 10.615 1.434 ( -2.469 -4.439 0.000) 5.079 1.456 ( -0.384 10.411 0.000) 10.418 1.694 ( -1.082 -5.760 0.000) 5.861 1.835 ( 0.104 -6.338 0.000) 6.339 1.996 ( 0.493 2.103 0.000) 2.159 2.026 ( 3.355 -6.014 0.000) 6.886 2.165 ( 0.419 -1.248 0.000) 1.317 2.286 ( 0.106 3.252 0.000) 3.254 2.434 ( 2.438 -1.421 0.000) 2.821 2.520 ( 3.602 -0.993 0.000) 3.737 2.645 ( -7.173 -6.139 0.000) 9.441 3.068 ( 4.681 -1.951 0.000) 5.072 3.100 ( 0.598 -0.915 0.000) 1.093 3.173 ( -0.776 17.970 0.000) 17.987 3.424 ( 5.318 -0.321 0.000) 5.327 3.565 ( -6.456 0.433 0.000) 6.470 3.784 ( 0.290 -13.930 0.000) 13.933 4.452 ( -1.132 -4.239 0.000) 4.387 5.606 ( 0.092 -1.338 0.000) 1.341 5.769 ( 0.219 0.952 0.000) 0.977 6.515 ( -5.666 7.048 0.000) 9.043 8.208 ( 9.943 -6.044 0.000) 11.636 8.754 ( -0.068 0.210 0.000) 0.221 10.215 ( -0.260 -0.075 0.000) 0.271 10.673 ( 0.053 -0.197 0.000) 0.204 12.173 ( -8.424 8.704 0.000) 12.113 13.083 ( -0.270 0.703 0.000) 0.753 13.387 ( -0.035 -0.243 0.000) 0.246 14.068 ( -0.466 0.800 0.000) 0.926 14.732 ( 1.713 -3.561 0.000) 3.951 16.924 ( -1.540 -3.072 0.000) 3.436 17.395 ( 8.075 -2.845 0.000) 8.562 ======================= Grid point 16 (12/105) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.416 ( 0.000 12.447 0.000) 12.447 0.590 ( 0.000 16.678 0.000) 16.678 0.989 ( 0.000 28.844 0.000) 28.844 1.303 ( -0.000 -5.971 0.000) 5.971 1.434 ( 0.000 2.900 0.000) 2.900 1.469 ( -0.000 -1.622 0.000) 1.622 1.796 ( -0.000 -6.706 0.000) 6.706 1.919 ( 0.000 0.702 0.000) 0.702 2.007 ( -0.000 -7.008 0.000) 7.008 2.147 ( 0.000 2.314 0.000) 2.314 2.189 ( -0.000 -6.754 0.000) 6.754 2.262 ( -0.000 -1.038 0.000) 1.038 2.432 ( 0.000 2.566 0.000) 2.566 2.604 ( -0.000 -2.369 0.000) 2.369 2.638 ( -0.000 -3.762 0.000) 3.762 2.879 ( 0.000 15.973 0.000) 15.973 3.128 ( -0.000 -1.340 0.000) 1.340 3.139 ( -0.000 -1.674 0.000) 1.674 3.487 ( -0.000 -0.641 0.000) 0.641 3.507 ( -0.000 -0.875 0.000) 0.875 3.983 ( -0.000 -10.047 0.000) 10.047 4.565 ( -0.000 -10.980 0.000) 10.980 5.632 ( -0.000 -1.728 0.000) 1.728 5.753 ( 0.000 1.205 0.000) 1.205 6.311 ( 0.000 13.258 0.000) 13.258 8.380 ( -0.000 -5.757 0.000) 5.757 8.750 ( 0.000 0.198 0.000) 0.198 10.215 ( -0.000 -0.101 0.000) 0.101 10.676 ( -0.000 -0.157 0.000) 0.157 11.960 ( 0.000 8.406 0.000) 8.406 13.072 ( 0.000 0.407 0.000) 0.407 13.391 ( -0.000 -0.144 0.000) 0.144 14.052 ( 0.000 0.882 0.000) 0.882 14.800 ( -0.000 -3.078 0.000) 3.078 16.956 ( -0.000 -1.799 0.000) 1.799 17.507 ( -0.000 -3.306 0.000) 3.306 ======================= Grid point 19 (13/105) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.339 ( 6.873 -0.000 0.000) 6.873 0.589 ( 14.178 -0.000 0.000) 14.178 1.130 ( 4.081 -0.000 0.000) 4.081 1.256 ( -9.778 0.000 0.000) 9.778 1.423 ( 11.506 -0.000 0.000) 11.506 1.518 ( 10.176 -0.000 0.000) 10.176 1.868 ( -2.958 0.000 0.000) 2.958 1.923 ( -9.794 0.000 0.000) 9.794 1.943 ( 0.247 -0.000 0.000) 0.247 2.079 ( -6.767 0.000 0.000) 6.767 2.189 ( -3.528 0.000 0.000) 3.528 2.262 ( -4.557 0.000 0.000) 4.557 2.372 ( 4.170 -0.000 0.000) 4.170 2.450 ( 2.254 -0.000 0.000) 2.254 2.620 ( -2.890 0.000 0.000) 2.890 2.633 ( 2.562 -0.000 0.000) 2.562 3.055 ( -2.797 0.000 0.000) 2.797 3.280 ( -3.764 0.000 0.000) 3.764 3.577 ( 1.790 -0.000 0.000) 1.790 3.719 ( 6.856 -0.000 0.000) 6.856 4.112 ( 0.251 -0.000 0.000) 0.251 5.507 ( -3.766 0.000 0.000) 3.766 5.692 ( -0.365 0.000 0.000) 0.365 5.703 ( 0.937 -0.000 0.000) 0.937 5.765 ( -6.410 0.000 0.000) 6.410 7.455 ( 4.433 -0.000 0.000) 4.433 8.756 ( 0.312 -0.000 0.000) 0.312 10.217 ( -0.060 0.000 0.000) 0.060 10.671 ( -0.266 0.000 0.000) 0.266 13.094 ( 0.923 -0.000 0.000) 0.923 13.253 ( -9.514 0.000 0.000) 9.514 13.372 ( -0.340 0.000 0.000) 0.340 14.246 ( 4.802 -0.000 0.000) 4.802 14.305 ( -2.308 0.000 0.000) 2.308 16.459 ( 0.913 -0.000 0.000) 0.913 17.039 ( 2.063 -0.000 0.000) 2.063 ======================= Grid point 20 (14/105) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( 4.755 -8.661 0.000) 9.880 0.818 ( 12.230 -8.396 0.000) 14.835 1.173 ( -9.770 -3.466 0.000) 10.367 1.182 ( -2.586 -5.429 0.000) 6.014 1.479 ( 1.861 0.816 0.000) 2.032 1.666 ( -6.588 7.397 0.000) 9.905 1.743 ( 8.095 1.375 0.000) 8.211 1.848 ( 1.144 -2.457 0.000) 2.711 1.955 ( 0.950 0.130 0.000) 0.959 2.022 ( -4.191 -0.103 0.000) 4.193 2.159 ( -2.417 -0.674 0.000) 2.509 2.253 ( -0.256 -1.375 0.000) 1.398 2.393 ( 2.603 1.435 0.000) 2.972 2.475 ( 2.819 0.575 0.000) 2.878 2.601 ( -4.040 -0.575 0.000) 4.081 2.740 ( 2.018 -9.004 0.000) 9.228 3.028 ( -2.819 -0.747 0.000) 2.916 3.180 ( -4.466 4.928 0.000) 6.651 3.566 ( 2.218 3.572 0.000) 4.205 3.789 ( 4.783 0.379 0.000) 4.798 4.079 ( 0.155 4.464 0.000) 4.467 5.068 ( -1.036 27.933 0.000) 27.953 5.660 ( -0.114 2.301 0.000) 2.304 5.733 ( 0.587 -1.682 0.000) 1.781 6.072 ( -7.448 -25.492 0.000) 26.558 7.562 ( 2.577 -6.923 0.000) 7.387 8.760 ( 0.247 -0.018 0.000) 0.248 10.217 ( -0.129 -0.056 0.000) 0.141 10.668 ( -0.222 -0.003 0.000) 0.222 13.009 ( -2.279 13.054 0.000) 13.251 13.123 ( 0.372 0.821 0.000) 0.901 13.374 ( -0.560 -0.389 0.000) 0.682 14.165 ( 2.254 5.060 0.000) 5.540 14.440 ( -2.658 -8.499 0.000) 8.905 16.557 ( -2.283 -9.582 0.000) 9.850 17.072 ( 2.383 -1.278 0.000) 2.705 ======================= Grid point 21 (15/105) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( 2.663 -10.675 0.000) 11.002 1.062 ( 2.239 -7.742 0.000) 8.060 1.163 ( -3.349 -6.215 0.000) 7.060 1.266 ( 1.210 -6.457 0.000) 6.569 1.353 ( -10.010 10.339 0.000) 14.391 1.466 ( -0.728 5.134 0.000) 5.185 1.727 ( -6.432 -0.223 0.000) 6.436 1.929 ( -1.362 3.326 0.000) 3.594 1.989 ( 0.602 -2.900 0.000) 2.962 2.071 ( 11.580 -3.807 0.000) 12.189 2.164 ( 1.212 -0.779 0.000) 1.441 2.291 ( 1.092 -2.679 0.000) 2.894 2.399 ( 1.954 0.687 0.000) 2.071 2.467 ( 1.220 5.330 0.000) 5.467 2.539 ( -3.886 0.582 0.000) 3.929 2.941 ( 0.496 -12.448 0.000) 12.458 3.017 ( -2.090 -0.964 0.000) 2.302 3.075 ( -2.384 0.848 0.000) 2.530 3.526 ( 3.113 4.616 0.000) 5.568 3.785 ( 1.109 4.577 0.000) 4.710 3.967 ( 0.035 9.589 0.000) 9.589 4.693 ( 0.061 17.303 0.000) 17.303 5.622 ( -0.148 2.051 0.000) 2.057 5.763 ( 0.512 -1.175 0.000) 1.282 6.341 ( -7.172 -17.646 0.000) 19.048 7.722 ( 2.757 -9.253 0.000) 9.655 8.761 ( 0.125 0.052 0.000) 0.136 10.216 ( -0.193 -0.038 0.000) 0.197 10.666 ( -0.127 -0.049 0.000) 0.136 12.779 ( 0.161 13.506 0.000) 13.507 13.123 ( 0.606 0.549 0.000) 0.818 13.373 ( -0.431 -0.335 0.000) 0.546 14.124 ( 0.499 2.385 0.000) 2.437 14.523 ( -1.574 -5.446 0.000) 5.669 16.674 ( -3.675 -8.790 0.000) 9.527 17.140 ( 2.942 -3.488 0.000) 4.563 ======================= Grid point 22 (16/105) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( 1.249 -10.437 0.000) 10.512 1.016 ( -6.705 9.540 0.000) 11.661 1.191 ( -1.822 -3.119 0.000) 3.612 1.227 ( -3.804 -1.632 0.000) 4.139 1.380 ( 0.549 2.685 0.000) 2.741 1.446 ( 9.528 -4.781 0.000) 10.660 1.673 ( -9.145 -5.361 0.000) 10.601 1.848 ( -1.278 3.658 0.000) 3.874 2.060 ( 1.200 -3.910 0.000) 4.090 2.117 ( 0.675 3.107 0.000) 3.179 2.190 ( 1.465 8.741 0.000) 8.863 2.340 ( 1.094 2.552 0.000) 2.777 2.360 ( 1.793 -2.496 0.000) 3.074 2.452 ( 1.497 -3.265 0.000) 3.592 2.526 ( -0.223 -0.351 0.000) 0.416 2.995 ( -0.870 -1.302 0.000) 1.566 3.042 ( -0.433 -2.128 0.000) 2.171 3.234 ( 0.325 -16.293 0.000) 16.296 3.498 ( 4.210 3.550 0.000) 5.507 3.674 ( -2.704 7.163 0.000) 7.656 3.770 ( -0.134 14.433 0.000) 14.434 4.500 ( -0.063 7.335 0.000) 7.335 5.596 ( -0.058 0.932 0.000) 0.934 5.780 ( 0.292 -0.393 0.000) 0.490 6.490 ( -4.738 -9.089 0.000) 10.250 7.919 ( 3.153 -10.607 0.000) 11.066 8.760 ( 0.020 0.158 0.000) 0.160 10.214 ( -0.177 -0.002 0.000) 0.177 10.667 ( -0.032 -0.131 0.000) 0.135 12.561 ( -0.481 13.644 0.000) 13.653 13.114 ( 0.158 1.018 0.000) 1.031 13.376 ( -0.209 -0.413 0.000) 0.463 14.095 ( -0.239 1.276 0.000) 1.298 14.595 ( -0.161 -4.814 0.000) 4.817 16.766 ( -2.223 -6.809 0.000) 7.163 17.245 ( 2.694 -5.333 0.000) 5.975 ======================= Grid point 23 (17/105) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( 0.000 11.272 0.000) 11.272 1.054 ( -0.000 -9.310 0.000) 9.310 1.069 ( 0.000 12.268 0.000) 12.268 1.315 ( -0.000 -8.072 0.000) 8.072 1.407 ( -0.000 -3.192 0.000) 3.192 1.561 ( -0.000 -5.251 0.000) 5.251 1.701 ( 0.000 2.782 0.000) 2.782 1.800 ( 0.000 1.004 0.000) 1.004 1.986 ( 0.000 6.862 0.000) 6.862 2.063 ( 0.000 4.157 0.000) 4.157 2.133 ( -0.000 -3.089 0.000) 3.089 2.331 ( 0.000 1.522 0.000) 1.522 2.419 ( -0.000 -2.535 0.000) 2.535 2.520 ( -0.000 -3.338 0.000) 3.338 2.534 ( -0.000 -1.536 0.000) 1.536 3.037 ( -0.000 -3.555 0.000) 3.555 3.074 ( -0.000 -2.011 0.000) 2.011 3.441 ( 0.000 6.059 0.000) 6.059 3.500 ( 0.000 0.426 0.000) 0.426 3.535 ( 0.000 5.330 0.000) 5.330 3.570 ( -0.000 -4.008 0.000) 4.008 4.430 ( 0.000 1.653 0.000) 1.653 5.592 ( -0.000 -0.403 0.000) 0.403 5.782 ( 0.000 0.383 0.000) 0.383 6.539 ( -0.000 -0.528 0.000) 0.528 8.114 ( -0.000 -10.339 0.000) 10.339 8.757 ( 0.000 0.218 0.000) 0.218 10.213 ( -0.000 -0.010 0.000) 0.010 10.669 ( -0.000 -0.200 0.000) 0.200 12.331 ( 0.000 13.688 0.000) 13.688 13.097 ( 0.000 1.065 0.000) 1.065 13.382 ( -0.000 -0.403 0.000) 0.403 14.078 ( 0.000 0.761 0.000) 0.761 14.672 ( -0.000 -4.568 0.000) 4.568 16.849 ( -0.000 -5.007 0.000) 5.007 17.356 ( -0.000 -5.769 0.000) 5.769 ======================= Grid point 28 (18/105) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.470 ( 4.624 -0.000 0.000) 4.624 0.884 ( 10.819 -0.000 0.000) 10.819 1.040 ( -7.566 0.000 0.000) 7.566 1.102 ( -2.773 0.000 0.000) 2.773 1.497 ( 1.029 -0.000 0.000) 1.029 1.603 ( -14.166 0.000 0.000) 14.166 1.750 ( -6.634 0.000 0.000) 6.634 1.967 ( 17.615 -0.000 0.000) 17.615 1.973 ( 1.570 -0.000 0.000) 1.570 1.988 ( 0.208 -0.000 0.000) 0.208 2.123 ( -2.267 0.000 0.000) 2.267 2.243 ( 0.448 -0.000 0.000) 0.448 2.427 ( 1.017 -0.000 0.000) 1.017 2.495 ( 1.027 -0.000 0.000) 1.027 2.596 ( 0.816 -0.000 0.000) 0.816 2.684 ( 1.601 -0.000 0.000) 1.601 2.990 ( -2.559 0.000 0.000) 2.559 3.145 ( -7.617 0.000 0.000) 7.617 3.613 ( 1.320 -0.000 0.000) 1.320 3.847 ( 4.309 -0.000 0.000) 4.309 4.117 ( 0.149 -0.000 0.000) 0.149 5.429 ( -2.921 0.000 0.000) 2.921 5.641 ( -4.314 0.000 0.000) 4.314 5.685 ( -0.259 0.000 0.000) 0.259 5.721 ( 0.648 -0.000 0.000) 0.648 7.540 ( 2.918 -0.000 0.000) 2.918 8.762 ( 0.193 -0.000 0.000) 0.193 10.215 ( -0.113 0.000 0.000) 0.113 10.665 ( -0.175 0.000 0.000) 0.175 13.079 ( -5.728 0.000 0.000) 5.728 13.112 ( 0.604 -0.000 0.000) 0.604 13.366 ( -0.214 0.000 0.000) 0.214 14.259 ( -1.622 0.000 0.000) 1.622 14.326 ( 2.393 -0.000 0.000) 2.393 16.479 ( 0.717 -0.000 0.000) 0.717 17.081 ( 1.492 -0.000 0.000) 1.492 ======================= Grid point 29 (19/105) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( 2.171 -6.933 0.000) 7.265 0.956 ( -3.341 -3.307 0.000) 4.701 1.065 ( 2.138 -4.727 0.000) 5.188 1.157 ( 2.247 -8.546 0.000) 8.836 1.405 ( -7.606 7.649 0.000) 10.787 1.509 ( 0.381 0.429 0.000) 0.574 1.672 ( -5.618 1.427 0.000) 5.797 1.953 ( -1.377 1.757 0.000) 2.232 1.976 ( 0.615 0.686 0.000) 0.921 2.116 ( 0.882 -1.480 0.000) 1.723 2.183 ( 10.209 -2.601 0.000) 10.535 2.263 ( 0.556 -1.849 0.000) 1.930 2.423 ( 0.518 1.012 0.000) 1.136 2.509 ( -0.222 -0.846 0.000) 0.875 2.572 ( 0.863 4.353 0.000) 4.438 2.765 ( -0.094 -8.332 0.000) 8.333 2.979 ( -0.868 -1.131 0.000) 1.425 3.055 ( -5.178 1.166 0.000) 5.308 3.604 ( 0.958 2.437 0.000) 2.618 3.865 ( 1.826 2.528 0.000) 3.119 4.082 ( 0.059 4.542 0.000) 4.543 5.046 ( -0.670 25.388 0.000) 25.397 5.658 ( -0.071 2.309 0.000) 2.310 5.745 ( 0.366 -1.599 0.000) 1.640 5.943 ( -3.386 -23.490 0.000) 23.733 7.616 ( 1.563 -6.139 0.000) 6.335 8.763 ( 0.089 0.028 0.000) 0.093 10.214 ( -0.088 -0.000 0.000) 0.088 10.664 ( -0.086 -0.035 0.000) 0.093 12.952 ( -1.826 8.570 0.000) 8.762 13.129 ( 0.172 -0.534 0.000) 0.561 13.365 ( -0.175 -0.186 0.000) 0.255 14.187 ( 0.129 4.513 0.000) 4.515 14.416 ( -0.127 -6.037 0.000) 6.038 16.533 ( -0.342 -5.533 0.000) 5.544 17.112 ( 1.031 -2.258 0.000) 2.483 ======================= Grid point 30 (20/105) ======================= q-point: (-0.38 -0.62 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( -0.000 -9.999 0.000) 9.999 1.003 ( -0.000 -4.806 0.000) 4.806 1.159 ( -0.000 -5.533 0.000) 5.533 1.216 ( 0.000 9.466 0.000) 9.466 1.368 ( -0.000 -12.646 0.000) 12.646 1.470 ( 0.000 4.759 0.000) 4.759 1.590 ( 0.000 3.481 0.000) 3.481 1.902 ( 0.000 3.434 0.000) 3.434 1.997 ( -0.000 -3.227 0.000) 3.227 2.141 ( -0.000 -0.426 0.000) 0.426 2.260 ( -0.000 -0.571 0.000) 0.571 2.320 ( -0.000 -3.425 0.000) 3.425 2.422 ( -0.000 -0.953 0.000) 0.953 2.457 ( 0.000 8.305 0.000) 8.305 2.527 ( 0.000 0.222 0.000) 0.222 2.926 ( -0.000 -9.130 0.000) 9.130 3.004 ( -0.000 -2.006 0.000) 2.006 3.034 ( -0.000 -4.738 0.000) 4.738 3.565 ( 0.000 2.807 0.000) 2.807 3.794 ( 0.000 7.261 0.000) 7.261 3.967 ( 0.000 9.684 0.000) 9.684 4.693 ( 0.000 16.967 0.000) 16.967 5.620 ( 0.000 2.061 0.000) 2.061 5.769 ( -0.000 -1.138 0.000) 1.138 6.252 ( -0.000 -16.909 0.000) 16.909 7.761 ( -0.000 -10.104 0.000) 10.104 8.763 ( 0.000 0.099 0.000) 0.099 10.213 ( 0.000 0.020 0.000) 0.020 10.665 ( -0.000 -0.086 0.000) 0.086 12.774 ( 0.000 12.234 0.000) 12.234 13.129 ( 0.000 0.572 0.000) 0.572 13.368 ( -0.000 -0.326 0.000) 0.326 14.127 ( 0.000 2.859 0.000) 2.859 14.509 ( -0.000 -5.573 0.000) 5.573 16.636 ( -0.000 -7.364 0.000) 7.364 17.175 ( -0.000 -4.535 0.000) 4.535 ======================= Grid point 39 (21/105) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( 0.000 -0.000 0.000) 0.000 0.907 ( 0.000 -0.000 0.000) 0.000 1.065 ( 0.000 -0.000 0.000) 0.000 1.068 ( 0.000 -0.000 0.000) 0.000 1.427 ( 0.000 -0.000 0.000) 0.000 1.509 ( 0.000 -0.000 0.000) 0.000 1.650 ( -0.000 0.000 0.000) 0.000 1.963 ( 0.000 -0.000 0.000) 0.000 1.994 ( 0.000 -0.000 0.000) 0.000 2.096 ( 0.000 -0.000 0.000) 0.000 2.239 ( -0.000 0.000 0.000) 0.000 2.244 ( 0.000 -0.000 0.000) 0.000 2.436 ( 0.000 -0.000 0.000) 0.000 2.500 ( 0.000 -0.000 0.000) 0.000 2.615 ( 0.000 -0.000 0.000) 0.000 2.692 ( 0.000 -0.000 0.000) 0.000 2.967 ( 0.000 -0.000 0.000) 0.000 3.026 ( -0.000 0.000 0.000) 0.000 3.629 ( 0.000 -0.000 0.000) 0.000 3.896 ( 0.000 -0.000 0.000) 0.000 4.118 ( 0.000 -0.000 0.000) 0.000 5.394 ( 0.000 -0.000 0.000) 0.000 5.591 ( 0.000 -0.000 0.000) 0.000 5.682 ( 0.000 -0.000 0.000) 0.000 5.729 ( 0.000 -0.000 0.000) 0.000 7.573 ( 0.000 -0.000 0.000) 0.000 8.764 ( 0.000 -0.000 0.000) 0.000 10.214 ( -0.000 0.000 0.000) 0.000 10.663 ( 0.000 -0.000 0.000) 0.000 13.014 ( 0.000 -0.000 0.000) 0.000 13.119 ( 0.000 -0.000 0.000) 0.000 13.363 ( 0.000 -0.000 0.000) 0.000 14.240 ( 0.000 -0.000 0.000) 0.000 14.352 ( 0.000 -0.000 0.000) 0.000 16.487 ( 0.000 -0.000 0.000) 0.000 17.098 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 69 (22/105) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.122 ( 0.000 0.000 7.537) 7.537 0.390 ( 0.000 0.000 18.700) 18.700 0.732 ( 0.000 0.000 31.105) 31.105 1.376 ( 0.000 0.000 -4.197) 4.197 1.411 ( 0.000 0.000 -5.489) 5.489 1.745 ( 0.000 0.000 -7.540) 7.540 1.834 ( 0.000 0.000 3.706) 3.706 2.054 ( 0.000 0.000 -2.040) 2.040 2.100 ( 0.000 0.000 3.621) 3.621 2.156 ( 0.000 0.000 6.240) 6.240 2.171 ( 0.000 0.000 -3.088) 3.088 2.294 ( 0.000 0.000 -2.586) 2.586 2.355 ( 0.000 0.000 0.755) 0.755 2.643 ( 0.000 0.000 -0.953) 0.953 2.695 ( 0.000 0.000 -1.420) 1.420 2.764 ( 0.000 0.000 1.248) 1.248 3.030 ( 0.000 0.000 10.733) 10.733 3.345 ( 0.000 0.000 17.301) 17.301 3.515 ( 0.000 0.000 1.901) 1.901 3.589 ( 0.000 0.000 5.670) 5.670 4.111 ( 0.000 0.000 0.401) 0.401 4.840 ( 0.000 0.000 -6.135) 6.135 5.623 ( 0.000 0.000 -7.676) 7.676 5.884 ( 0.000 0.000 -6.802) 6.802 6.841 ( 0.000 0.000 2.760) 2.760 7.312 ( 0.000 0.000 -0.933) 0.933 9.036 ( 0.000 0.000 26.976) 26.976 10.286 ( 0.000 0.000 6.496) 6.496 11.778 ( 0.000 0.000 -3.987) 3.987 13.004 ( 0.000 0.000 -6.328) 6.328 13.414 ( 0.000 0.000 2.979) 2.979 13.678 ( 0.000 0.000 4.204) 4.204 14.027 ( 0.000 0.000 -1.705) 1.705 14.359 ( 0.000 0.000 -1.077) 1.077 16.454 ( 0.000 0.000 1.772) 1.772 16.969 ( 0.000 0.000 -2.255) 2.255 ======================= Grid point 70 (23/105) ======================= q-point: ( 0.12 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.370 ( 15.374 -3.742 5.904) 16.888 0.507 ( 9.780 -9.535 9.462) 16.616 0.896 ( 1.234 -17.220 24.041) 29.597 1.309 ( 0.999 5.883 -6.408) 8.756 1.448 ( -1.453 -2.511 -1.350) 3.200 1.659 ( -5.102 6.581 12.110) 14.697 1.761 ( 0.779 -0.949 -6.961) 7.069 2.010 ( -1.132 4.742 -0.099) 4.876 2.036 ( 1.525 5.966 -0.442) 6.174 2.116 ( -4.583 1.306 2.320) 5.300 2.196 ( 1.605 1.590 -1.633) 2.787 2.285 ( -0.011 1.595 -1.181) 1.984 2.392 ( 0.149 -3.232 0.572) 3.286 2.571 ( -6.280 2.628 -0.508) 6.827 2.658 ( 2.105 -0.276 -0.612) 2.210 2.849 ( 0.150 -5.252 0.708) 5.301 3.092 ( -0.256 -2.934 6.097) 6.771 3.335 ( 1.264 2.273 14.252) 14.487 3.522 ( 0.079 1.358 3.799) 4.035 3.606 ( 3.121 -1.393 6.084) 6.978 4.088 ( -0.313 3.172 0.264) 3.198 4.753 ( 6.015 14.382 -7.376) 17.246 5.605 ( -0.244 2.020 -7.818) 8.079 5.981 ( -4.345 -10.246 -4.092) 11.858 6.373 ( 0.181 20.695 21.764) 30.033 7.706 ( -10.084 -25.988 -16.558) 32.423 9.044 ( 1.062 -0.060 27.015) 27.036 10.287 ( 0.263 -0.022 6.677) 6.682 11.606 ( -26.471 3.666 23.508) 35.592 12.635 ( 24.077 60.960 34.638) 74.132 13.008 ( 0.531 -0.085 -6.249) 6.272 13.427 ( -0.183 0.237 3.338) 3.352 14.023 ( 0.586 -0.487 -1.875) 2.024 14.643 ( -5.993 -9.382 -10.212) 15.107 16.843 ( -8.409 -25.318 -15.290) 30.749 16.984 ( -1.823 -4.361 -4.020) 6.205 ======================= Grid point 71 (24/105) ======================= q-point: ( 0.25 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( 7.048 -8.237 2.919) 11.227 0.811 ( 12.649 -9.699 7.219) 17.498 1.174 ( 0.313 -2.310 -2.327) 3.294 1.276 ( 4.158 -8.865 1.978) 9.989 1.485 ( 0.565 -5.181 6.956) 8.692 1.594 ( -1.065 0.642 7.936) 8.033 1.778 ( 0.798 1.525 -3.955) 4.314 1.876 ( -2.945 6.432 0.177) 7.076 1.963 ( -2.002 3.122 -5.444) 6.588 2.031 ( -0.796 4.321 1.912) 4.792 2.176 ( 0.839 3.221 -0.386) 3.351 2.263 ( -0.060 -0.574 -0.133) 0.592 2.402 ( -4.276 0.407 -1.550) 4.566 2.490 ( -4.246 -0.593 1.024) 4.408 2.702 ( 2.607 0.340 -6.392) 6.911 2.917 ( -1.331 -3.700 -1.157) 4.098 3.112 ( -0.934 -2.444 8.070) 8.484 3.303 ( -0.076 2.169 13.461) 13.635 3.477 ( -0.961 2.597 5.822) 6.447 3.670 ( 4.594 0.260 4.712) 6.586 3.996 ( -0.286 7.651 1.879) 7.884 4.568 ( 3.029 12.215 -4.537) 13.378 5.559 ( -0.377 2.814 -8.044) 8.530 5.969 ( -4.610 0.813 14.040) 14.800 6.387 ( 7.092 -7.643 -2.539) 10.731 7.857 ( -12.954 -11.095 -11.171) 20.389 9.055 ( 0.797 0.058 27.427) 27.439 10.292 ( 0.412 -0.074 7.063) 7.075 11.263 ( -12.963 6.977 41.802) 44.318 12.351 ( 20.822 17.230 2.226) 27.118 13.018 ( 0.744 -0.280 -6.249) 6.299 13.422 ( -0.232 0.091 3.090) 3.100 14.043 ( 1.055 -0.776 -1.914) 2.319 14.645 ( -5.237 -1.077 -7.388) 9.120 16.944 ( -0.138 -0.963 -3.511) 3.643 17.075 ( -11.049 -11.262 -8.320) 17.836 ======================= Grid point 72 (25/105) ======================= q-point: ( 0.38 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 4.652 -8.913 -1.624) 10.184 1.082 ( 9.252 -6.737 3.108) 11.860 1.100 ( 0.537 4.180 -3.115) 5.241 1.435 ( -0.762 -2.761 -0.687) 2.946 1.547 ( -3.518 2.050 4.687) 6.208 1.608 ( -1.302 4.993 6.645) 8.413 1.740 ( 2.283 -10.319 4.228) 11.383 1.816 ( 0.984 1.600 -2.157) 2.860 1.915 ( 1.616 3.041 -2.342) 4.165 2.005 ( 0.316 -2.859 -0.311) 2.893 2.122 ( 0.764 3.927 -2.356) 4.643 2.292 ( -1.077 -2.064 -0.080) 2.330 2.328 ( -2.894 1.879 -1.667) 3.832 2.454 ( -3.502 1.137 -0.631) 3.736 2.654 ( -1.682 5.177 -2.730) 6.089 2.945 ( -0.587 -1.448 -2.267) 2.754 3.185 ( 0.628 -5.267 1.209) 5.440 3.272 ( -0.457 1.197 12.738) 12.803 3.453 ( -0.507 -2.142 8.359) 8.644 3.676 ( 2.092 4.122 0.865) 4.703 3.855 ( 0.393 8.331 5.797) 10.157 4.461 ( 1.208 4.122 -1.060) 4.424 5.516 ( -0.253 1.799 -8.520) 8.712 5.934 ( -1.193 0.023 13.752) 13.804 6.577 ( 4.300 -6.216 -7.954) 10.973 7.847 ( -8.338 -3.712 -6.258) 11.066 9.060 ( 0.363 0.075 27.686) 27.688 10.298 ( 0.306 -0.072 7.433) 7.440 11.098 ( -3.913 2.996 36.752) 37.081 12.355 ( 9.419 4.935 -5.411) 11.931 13.031 ( 0.577 -0.260 -6.239) 6.271 13.419 ( -0.151 0.057 2.954) 2.959 14.066 ( 0.917 -0.565 -1.892) 2.177 14.599 ( -3.189 0.384 -6.715) 7.444 16.951 ( 0.813 0.306 -2.408) 2.560 17.097 ( -6.969 -4.689 -4.412) 9.488 ======================= Grid point 73 (26/105) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( 0.000 -0.000 -4.411) 4.411 1.005 ( 0.000 0.000 -6.342) 6.342 1.310 ( 0.000 -0.000 1.380) 1.380 1.331 ( -0.000 -0.000 8.251) 8.251 1.503 ( 0.000 -0.000 7.817) 7.817 1.545 ( 0.000 0.000 1.193) 1.193 1.811 ( 0.000 -0.000 1.487) 1.487 1.834 ( 0.000 -0.000 -3.912) 3.912 1.956 ( 0.000 -0.000 1.133) 1.133 2.058 ( 0.000 0.000 -5.468) 5.468 2.104 ( 0.000 -0.000 -0.590) 0.590 2.253 ( 0.000 -0.000 1.303) 1.303 2.327 ( 0.000 -0.000 0.187) 0.187 2.395 ( -0.000 -0.000 -3.370) 3.370 2.589 ( -0.000 -0.000 2.185) 2.185 2.954 ( 0.000 0.000 -2.817) 2.817 3.240 ( 0.000 0.000 -4.947) 4.947 3.252 ( 0.000 -0.000 14.179) 14.179 3.535 ( 0.000 0.000 7.958) 7.958 3.587 ( 0.000 -0.000 -0.128) 0.128 3.789 ( 0.000 -0.000 7.846) 7.846 4.439 ( 0.000 -0.000 0.319) 0.319 5.500 ( 0.000 -0.000 -8.760) 8.760 5.929 ( 0.000 -0.000 13.215) 13.215 6.654 ( 0.000 -0.000 -9.145) 9.145 7.827 ( 0.000 -0.000 -4.566) 4.566 9.061 ( 0.000 -0.000 27.733) 27.733 10.300 ( 0.000 -0.000 7.587) 7.587 11.055 ( 0.000 -0.000 34.494) 34.494 12.370 ( 0.000 -0.000 -6.837) 6.837 13.037 ( 0.000 -0.000 -6.242) 6.242 13.417 ( 0.000 -0.000 2.900) 2.900 14.077 ( 0.000 -0.000 -1.874) 1.874 14.576 ( 0.000 -0.000 -6.597) 6.597 16.954 ( 0.000 -0.000 -2.241) 2.241 17.094 ( 0.000 -0.000 -3.154) 3.154 ======================= Grid point 79 (27/105) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( 7.338 -0.000 14.663) 16.396 0.636 ( 15.623 -0.000 11.959) 19.674 0.783 ( 12.896 -0.000 16.357) 20.829 1.383 ( -3.095 0.000 -3.870) 4.955 1.391 ( 0.970 -0.000 -1.388) 1.693 1.616 ( -9.198 0.000 13.852) 16.627 1.757 ( 0.972 -0.000 -7.407) 7.470 2.020 ( -2.130 0.000 -1.210) 2.450 2.058 ( -4.584 0.000 2.560) 5.250 2.159 ( 0.466 -0.000 0.975) 1.080 2.221 ( -0.303 0.000 -3.703) 3.715 2.288 ( 0.826 -0.000 0.867) 1.198 2.388 ( 2.530 -0.000 -0.045) 2.531 2.493 ( -12.312 0.000 -1.821) 12.446 2.677 ( -0.284 0.000 4.785) 4.793 2.719 ( -3.369 0.000 1.445) 3.665 3.123 ( 4.361 -0.000 4.673) 6.391 3.380 ( 1.698 -0.000 12.134) 12.253 3.588 ( 5.867 -0.000 1.890) 6.164 3.589 ( -0.065 0.000 6.398) 6.398 4.109 ( -0.151 0.000 0.057) 0.161 5.018 ( 11.166 -0.000 -14.862) 18.589 5.617 ( -0.461 0.000 -7.896) 7.909 5.830 ( -4.521 0.000 -6.405) 7.840 6.485 ( -21.273 0.000 22.205) 30.750 7.350 ( 3.242 -0.000 -1.232) 3.469 9.057 ( 1.080 -0.000 27.379) 27.401 10.291 ( 0.457 -0.000 6.971) 6.986 11.372 ( -20.007 0.000 32.583) 38.235 13.012 ( 0.684 -0.000 -6.321) 6.358 13.410 ( -0.297 0.000 2.951) 2.966 13.443 ( -13.985 0.000 0.602) 13.998 14.067 ( 4.796 -0.000 -3.786) 6.111 14.338 ( -1.843 0.000 -1.339) 2.278 16.461 ( 0.605 -0.000 1.804) 1.903 16.979 ( 1.115 -0.000 -2.100) 2.378 ======================= Grid point 80 (28/105) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( 7.424 -1.840 10.276) 12.810 0.799 ( 5.182 -8.914 17.672) 20.460 1.092 ( 18.031 -8.398 0.750) 19.905 1.306 ( -3.063 2.740 -4.368) 5.997 1.422 ( 0.850 -2.966 4.242) 5.245 1.565 ( -1.744 -1.068 10.186) 10.389 1.777 ( 0.651 -1.008 -6.747) 6.853 1.946 ( -5.977 5.981 0.408) 8.465 1.986 ( -3.359 3.127 -0.071) 4.590 2.080 ( -0.800 3.461 0.546) 3.594 2.212 ( -1.377 0.443 -2.118) 2.565 2.287 ( -0.090 2.054 1.081) 2.323 2.354 ( -6.401 -0.041 -3.103) 7.114 2.432 ( 0.116 -1.337 1.119) 1.748 2.671 ( -1.249 -1.970 -0.946) 2.517 2.789 ( -2.989 -8.105 2.488) 8.990 3.140 ( 2.294 1.815 6.704) 7.314 3.352 ( 0.027 3.927 12.596) 13.194 3.539 ( 1.149 4.106 3.919) 5.791 3.700 ( 4.957 -2.745 3.918) 6.889 4.081 ( -0.307 3.410 0.124) 3.426 4.898 ( 5.076 21.137 -10.709) 24.232 5.595 ( -0.571 2.019 -8.079) 8.347 5.878 ( -3.627 -6.930 1.947) 8.060 6.300 ( -7.212 -4.854 12.027) 14.840 7.524 ( -3.135 -13.388 -4.034) 14.330 9.065 ( 0.611 0.141 27.907) 27.914 10.297 ( 0.529 0.005 7.457) 7.476 11.185 ( -11.032 1.555 36.491) 38.154 12.947 ( 3.534 26.047 -1.206) 26.314 13.036 ( 1.784 4.027 -5.464) 7.018 13.417 ( -0.693 -0.263 2.843) 2.938 14.067 ( 3.376 1.979 -2.284) 4.531 14.483 ( -6.534 -10.432 -6.200) 13.783 16.643 ( -6.235 -17.337 -2.261) 18.562 16.997 ( 1.903 -0.352 -2.116) 2.868 ======================= Grid point 81 (29/105) ======================= q-point: ( 0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( 4.899 -6.524 4.393) 9.266 1.018 ( 5.426 -10.094 11.746) 16.411 1.202 ( 0.135 4.088 -7.553) 8.590 1.348 ( 0.518 -5.687 0.433) 5.727 1.499 ( -2.910 -1.913 4.662) 5.819 1.634 ( 5.585 -2.565 5.878) 8.504 1.704 ( -4.322 5.109 2.516) 7.149 1.824 ( 0.621 -1.024 -3.388) 3.593 1.937 ( -1.007 0.133 -2.868) 3.043 2.020 ( -1.563 2.818 0.316) 3.237 2.174 ( -1.621 1.800 -0.432) 2.460 2.272 ( 0.722 -0.798 -0.621) 1.242 2.322 ( -0.472 0.238 -3.054) 3.099 2.444 ( 0.475 0.899 0.856) 1.329 2.653 ( -5.459 0.600 -2.738) 6.137 2.896 ( -0.186 -6.494 -1.938) 6.780 3.143 ( 1.874 -0.536 8.249) 8.476 3.286 ( -1.257 2.548 14.161) 14.443 3.484 ( 1.338 4.128 4.609) 6.331 3.754 ( 2.857 2.089 2.415) 4.285 3.991 ( -0.101 7.188 1.809) 7.413 4.622 ( 1.595 14.649 -4.774) 15.489 5.549 ( -0.459 2.576 -8.271) 8.675 5.914 ( -0.736 -1.498 11.892) 12.009 6.419 ( -4.552 -13.179 -4.714) 14.718 7.668 ( -2.657 -9.096 -3.997) 10.285 9.067 ( 0.276 0.244 28.013) 28.016 10.302 ( 0.388 0.076 7.838) 7.848 11.077 ( -4.931 1.039 34.510) 34.876 12.648 ( 6.362 17.181 -5.040) 19.001 13.039 ( 0.998 0.176 -6.309) 6.390 13.414 ( -0.510 -0.216 2.834) 2.887 14.077 ( 1.664 0.559 -2.055) 2.703 14.526 ( -4.580 -4.077 -6.385) 8.853 16.794 ( -7.932 -11.128 -2.247) 13.849 17.039 ( 3.046 -1.586 -2.338) 4.155 ======================= Grid point 82 (30/105) ======================= q-point: ( 0.50 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( 1.341 -6.351 -0.985) 6.565 1.092 ( -1.364 6.063 -5.866) 8.546 1.259 ( 5.675 -7.782 3.316) 10.186 1.364 ( -6.531 2.318 4.115) 8.060 1.430 ( -4.896 1.378 4.578) 6.842 1.505 ( -3.962 -1.473 6.757) 7.970 1.790 ( -1.397 -1.791 -0.186) 2.279 1.844 ( -0.698 1.875 -3.417) 3.960 1.970 ( 0.474 -2.932 -4.148) 5.102 2.040 ( 6.457 -2.034 1.488) 6.931 2.137 ( 1.511 1.422 -0.999) 2.303 2.306 ( 2.331 0.595 -1.795) 3.002 2.323 ( 1.423 0.652 0.749) 1.735 2.401 ( -0.635 2.361 -1.304) 2.771 2.573 ( -3.669 0.574 0.964) 3.837 2.957 ( 0.458 -1.044 -3.498) 3.679 3.212 ( 1.054 -3.507 6.394) 7.368 3.264 ( 0.131 -1.275 8.004) 8.106 3.456 ( 0.835 -0.429 7.438) 7.497 3.692 ( -0.651 6.803 -0.702) 6.870 3.865 ( 0.330 7.651 6.018) 9.740 4.479 ( 0.403 5.192 -0.957) 5.295 5.511 ( -0.209 1.490 -8.637) 8.767 5.928 ( 0.556 -0.489 13.313) 13.333 6.543 ( -6.593 -8.714 -8.523) 13.858 7.787 ( 2.488 -6.326 -4.091) 7.934 9.064 ( 0.027 0.282 27.843) 27.845 10.302 ( 0.091 0.194 7.927) 7.930 11.038 ( -1.711 -0.626 33.064) 33.114 12.479 ( 2.057 10.710 -6.811) 12.858 13.043 ( 0.441 0.422 -6.312) 6.342 13.413 ( -0.337 -0.282 2.865) 2.898 14.079 ( 0.100 0.406 -1.951) 1.995 14.545 ( -1.386 -2.815 -6.356) 7.088 16.852 ( -5.888 -6.206 -1.338) 8.659 17.114 ( 4.556 -2.265 -3.166) 5.993 ======================= Grid point 83 (31/105) ======================= q-point: (-0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( -6.775 5.705 -5.719) 10.543 1.014 ( 0.197 -1.588 -4.432) 4.712 1.166 ( -4.903 10.208 3.901) 11.978 1.395 ( -1.988 -6.498 0.391) 6.807 1.505 ( 1.148 -7.253 6.835) 10.032 1.533 ( 1.773 -3.767 7.478) 8.558 1.774 ( -2.333 0.027 -1.446) 2.745 1.814 ( -3.719 -0.883 -3.045) 4.887 1.955 ( 0.779 7.759 0.423) 7.809 2.055 ( -0.355 0.938 -2.465) 2.661 2.095 ( 0.818 5.021 0.513) 5.113 2.321 ( 1.477 -1.017 -0.178) 1.802 2.346 ( 4.310 -0.504 -0.030) 4.340 2.457 ( 3.690 -3.611 -1.902) 5.502 2.570 ( -1.896 -3.276 0.396) 3.806 2.974 ( 1.633 -0.370 -2.658) 3.141 3.246 ( -0.324 -1.785 13.554) 13.675 3.274 ( 2.587 4.042 -4.909) 6.865 3.532 ( -0.249 0.493 6.855) 6.877 3.565 ( -1.841 -1.604 -0.252) 2.455 3.782 ( -0.483 1.474 9.425) 9.552 4.432 ( -0.511 1.097 0.413) 1.279 5.500 ( 0.028 -0.319 -8.761) 8.767 5.943 ( 1.201 -0.362 14.284) 14.339 6.545 ( -7.480 -1.314 -8.697) 11.547 7.930 ( 6.969 -4.405 -6.311) 10.383 9.058 ( -0.226 0.288 27.598) 27.601 10.298 ( -0.174 0.273 7.680) 7.686 11.064 ( 0.688 -3.733 35.071) 35.275 12.318 ( -3.706 8.443 -6.494) 11.278 13.035 ( -0.117 0.706 -6.275) 6.315 13.415 ( -0.130 -0.334 2.973) 2.994 14.067 ( -0.640 0.590 -1.880) 2.072 14.592 ( 1.047 -3.080 -6.469) 7.241 16.881 ( -3.408 -4.003 -1.085) 5.368 17.205 ( 6.188 -1.428 -5.080) 8.132 ======================= Grid point 84 (32/105) ======================= q-point: (-0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.637 ( -6.869 9.292 -1.467) 11.648 0.921 ( -3.464 13.502 2.664) 14.192 1.084 ( -0.824 -6.000 -7.681) 9.782 1.452 ( 1.571 0.828 0.781) 1.940 1.557 ( -2.473 5.137 7.174) 9.164 1.587 ( -0.520 4.399 13.319) 14.036 1.712 ( -0.998 -4.087 1.136) 4.358 1.803 ( -0.442 -4.808 -2.330) 5.361 1.929 ( 1.462 -2.522 -6.744) 7.347 1.998 ( -0.265 1.375 -0.282) 1.428 2.126 ( 1.163 -3.127 -2.374) 4.095 2.300 ( 0.191 2.757 0.599) 2.828 2.434 ( 4.381 -1.746 -0.009) 4.716 2.523 ( 2.382 -1.040 0.235) 2.610 2.602 ( -4.850 -4.050 -2.828) 6.922 2.996 ( 2.367 2.137 -3.863) 5.010 3.197 ( 1.290 5.816 1.512) 6.146 3.272 ( -0.447 -1.604 13.084) 13.190 3.479 ( 1.586 0.409 3.654) 4.005 3.612 ( -2.828 -1.057 5.930) 6.654 3.851 ( -0.042 -9.259 5.523) 10.781 4.434 ( -0.927 -2.804 -0.768) 3.051 5.521 ( 0.120 -2.033 -8.440) 8.682 5.976 ( 2.048 -2.046 16.978) 17.223 6.428 ( -5.971 6.242 -7.939) 11.732 8.058 ( 7.216 -0.597 -11.568) 13.648 9.050 ( -0.414 0.317 27.298) 27.303 10.291 ( -0.214 0.235 7.232) 7.239 11.200 ( 4.082 -11.138 43.243) 44.841 12.120 ( -8.666 7.472 -4.822) 12.418 13.021 ( -0.273 0.684 -6.247) 6.290 13.420 ( 0.016 -0.300 3.120) 3.134 14.049 ( -0.456 0.816 -1.865) 2.086 14.660 ( 1.698 -3.059 -6.834) 7.678 16.909 ( -1.344 -2.587 -1.432) 3.248 17.282 ( 6.078 1.107 -9.379) 11.231 ======================= Grid point 85 (33/105) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.421 ( 0.000 11.270 0.973) 11.312 0.664 ( 0.000 14.479 5.146) 15.366 1.191 ( -0.000 -7.337 -8.441) 11.184 1.216 ( 0.000 21.210 17.718) 27.637 1.488 ( 0.000 0.773 -0.165) 0.790 1.594 ( -0.000 -1.866 12.442) 12.581 1.761 ( -0.000 -0.938 -4.898) 4.987 1.899 ( -0.000 -6.031 1.160) 6.142 1.991 ( -0.000 -3.267 -8.972) 9.548 2.051 ( -0.000 -7.105 2.536) 7.544 2.179 ( -0.000 -1.390 -2.618) 2.964 2.268 ( 0.000 0.309 -0.063) 0.315 2.449 ( 0.000 2.618 1.510) 3.022 2.584 ( -0.000 -1.919 -2.390) 3.065 2.599 ( -0.000 -2.508 -0.483) 2.554 2.925 ( 0.000 6.159 1.331) 6.301 3.158 ( 0.000 2.018 2.891) 3.525 3.295 ( -0.000 -1.792 13.004) 13.127 3.516 ( -0.000 -1.539 4.229) 4.500 3.587 ( 0.000 0.355 7.890) 7.898 4.000 ( -0.000 -7.925 1.639) 8.093 4.524 ( -0.000 -9.515 -3.381) 10.098 5.563 ( -0.000 -2.917 -7.967) 8.484 6.080 ( -0.000 -9.724 23.205) 25.160 6.229 ( 0.000 12.786 -7.848) 15.002 8.052 ( 0.000 8.764 -19.605) 21.475 9.041 ( 0.000 0.314 27.077) 27.079 10.287 ( 0.000 0.107 6.814) 6.814 11.582 ( -0.000 -33.247 61.278) 69.717 11.912 ( 0.000 8.029 -4.573) 9.240 13.010 ( 0.000 0.424 -6.266) 6.280 13.425 ( -0.000 -0.199 3.242) 3.249 14.032 ( 0.000 0.894 -1.880) 2.081 14.711 ( -0.000 -1.313 -7.941) 8.049 16.932 ( -0.000 -1.083 -2.312) 2.553 17.256 ( 0.000 8.846 -17.472) 19.584 ======================= Grid point 88 (34/105) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( 11.383 -0.000 8.853) 14.420 0.696 ( -0.279 0.000 21.015) 21.016 1.238 ( 12.918 -0.000 4.106) 13.555 1.255 ( -8.311 0.000 -0.280) 8.315 1.403 ( 1.622 -0.000 0.894) 1.852 1.591 ( 9.272 -0.000 8.371) 12.492 1.776 ( 0.246 -0.000 -6.671) 6.675 1.926 ( -9.073 0.000 -0.103) 9.073 1.972 ( -3.325 0.000 0.836) 3.428 2.066 ( -8.015 0.000 -1.228) 8.109 2.170 ( -3.205 0.000 -2.038) 3.798 2.271 ( -3.632 0.000 0.892) 3.740 2.325 ( 1.891 -0.000 -4.332) 4.727 2.453 ( 2.940 -0.000 0.876) 3.068 2.652 ( -2.097 0.000 2.457) 3.230 2.689 ( 0.876 -0.000 3.641) 3.745 3.161 ( -0.450 0.000 8.853) 8.864 3.387 ( -1.534 0.000 11.008) 11.114 3.587 ( 0.099 -0.000 3.753) 3.754 3.734 ( 6.668 -0.000 1.639) 6.866 4.105 ( -0.273 0.000 -0.815) 0.859 5.206 ( 5.294 -0.000 -15.479) 16.359 5.605 ( -0.630 0.000 -8.386) 8.410 5.707 ( -6.071 0.000 -5.662) 8.302 6.127 ( -10.890 0.000 23.461) 25.865 7.438 ( 4.272 -0.000 -1.714) 4.603 9.071 ( 0.302 -0.000 28.293) 28.295 10.303 ( 0.549 -0.000 8.106) 8.125 11.098 ( -6.679 0.000 34.095) 34.743 13.030 ( 0.880 -0.000 -6.340) 6.400 13.168 ( -10.796 0.000 -6.715) 12.714 13.402 ( -0.396 0.000 2.863) 2.890 14.183 ( 4.929 -0.000 -5.282) 7.224 14.286 ( -2.568 0.000 -1.930) 3.212 16.479 ( 0.952 -0.000 1.882) 2.109 17.015 ( 1.940 -0.000 -2.360) 3.055 ======================= Grid point 89 (35/105) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( 2.691 -1.431 12.094) 12.472 0.911 ( 7.434 -9.293 8.615) 14.691 1.165 ( -8.077 -1.214 -0.361) 8.176 1.320 ( 1.784 -1.676 7.009) 7.424 1.452 ( 0.699 -1.871 1.918) 2.769 1.684 ( -5.975 6.291 -0.130) 8.677 1.746 ( 0.969 2.154 0.641) 2.447 1.821 ( 6.990 -2.932 -1.232) 7.679 1.931 ( -2.345 1.027 -2.118) 3.322 2.004 ( -3.508 -0.229 -0.738) 3.592 2.152 ( -2.000 -1.372 -0.766) 2.543 2.255 ( -0.380 -0.595 -0.006) 0.706 2.340 ( 1.674 0.538 -4.911) 5.216 2.483 ( 2.573 0.107 0.847) 2.711 2.619 ( -2.032 1.656 1.549) 3.045 2.764 ( -0.491 -7.146 0.834) 7.211 3.151 ( -0.703 -0.063 10.630) 10.654 3.324 ( -2.960 3.529 13.537) 14.299 3.565 ( 1.189 3.020 1.681) 3.655 3.808 ( 4.326 0.053 2.121) 4.818 4.075 ( -0.266 3.380 -0.632) 3.449 4.960 ( 0.918 23.527 -8.851) 25.154 5.582 ( -0.529 1.934 -8.450) 8.685 5.833 ( -0.713 -10.578 0.524) 10.615 6.107 ( -8.696 -11.175 10.146) 17.419 7.539 ( 2.767 -6.369 -2.287) 7.311 9.072 ( 0.116 0.154 28.293) 28.294 10.308 ( 0.410 0.113 8.597) 8.607 11.039 ( -3.582 0.287 32.251) 32.451 12.927 ( -3.495 12.782 -7.332) 15.145 13.054 ( 0.323 0.239 -6.636) 6.648 13.402 ( -0.536 -0.375 2.750) 2.827 14.138 ( 2.259 4.498 -2.695) 5.709 14.383 ( -2.407 -7.739 -5.130) 9.592 16.565 ( -1.578 -8.461 0.981) 8.663 17.046 ( 2.234 -1.220 -2.484) 3.556 ======================= Grid point 90 (36/105) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( 1.039 -5.237 5.372) 7.574 1.087 ( -3.025 -3.372 0.741) 4.590 1.172 ( 2.480 -8.201 0.442) 8.579 1.325 ( -2.930 3.637 1.859) 5.027 1.444 ( -4.630 -0.063 6.687) 8.134 1.478 ( -1.364 4.655 5.361) 7.230 1.726 ( -5.157 -0.843 1.032) 5.327 1.878 ( -0.975 3.150 -4.128) 5.284 1.913 ( -0.955 -2.016 -5.841) 6.253 2.090 ( 9.433 -3.693 1.615) 10.258 2.166 ( 2.184 -0.792 -0.050) 2.323 2.283 ( 0.770 -2.553 -1.196) 2.923 2.356 ( 1.987 -0.421 -3.971) 4.460 2.491 ( 2.646 4.681 2.099) 5.773 2.541 ( -3.850 1.873 0.704) 4.339 2.879 ( -1.735 -7.498 -4.060) 8.702 3.164 ( 0.456 -2.449 11.094) 11.371 3.248 ( -2.247 1.363 14.350) 14.588 3.524 ( 1.948 3.891 1.708) 4.675 3.794 ( 0.880 5.639 1.257) 5.844 3.990 ( -0.034 6.706 1.552) 6.883 4.642 ( 0.368 15.004 -4.209) 15.587 5.540 ( -0.286 2.356 -8.521) 8.845 5.923 ( 1.298 -1.602 12.887) 13.051 6.255 ( -8.002 -15.658 -6.139) 18.625 7.691 ( 2.740 -8.523 -3.105) 9.476 9.069 ( 0.014 0.296 28.055) 28.056 10.308 ( 0.164 0.293 8.694) 8.701 11.010 ( -1.671 -0.294 31.048) 31.094 12.696 ( -0.338 12.971 -7.718) 15.097 13.056 ( 0.495 0.408 -6.526) 6.558 13.403 ( -0.405 -0.393 2.796) 2.853 14.101 ( 0.445 2.180 -2.241) 3.158 14.463 ( -1.287 -5.155 -5.707) 7.797 16.677 ( -3.012 -8.119 0.373) 8.667 17.108 ( 2.691 -3.103 -2.956) 5.061 ======================= Grid point 91 (37/105) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( -2.235 -0.762 -3.507) 4.228 1.031 ( -2.691 3.642 -0.157) 4.531 1.235 ( -2.278 -3.516 2.343) 4.800 1.298 ( -2.057 4.405 -1.488) 5.084 1.406 ( 1.556 -5.511 6.182) 8.427 1.515 ( 4.730 -2.100 7.277) 8.930 1.685 ( -7.010 -3.685 3.483) 8.651 1.808 ( -1.206 2.968 -3.209) 4.535 1.960 ( -0.241 -3.417 -8.042) 8.741 2.117 ( 0.540 3.314 -0.864) 3.467 2.240 ( 4.317 4.412 3.170) 6.939 2.337 ( 0.860 1.510 -1.052) 2.032 2.361 ( 0.691 0.630 1.547) 1.808 2.429 ( 2.074 -3.311 -1.736) 4.275 2.526 ( -0.692 -0.435 0.182) 0.838 2.950 ( -0.699 -3.611 -3.529) 5.097 3.216 ( -0.168 -1.329 14.282) 14.344 3.278 ( 0.572 -7.182 2.173) 7.525 3.489 ( 1.700 2.436 3.313) 4.450 3.659 ( -1.636 9.103 -0.597) 9.268 3.869 ( 0.062 7.723 6.532) 10.115 4.482 ( 0.002 5.860 -0.766) 5.910 5.508 ( -0.074 1.278 -8.718) 8.811 5.949 ( 0.916 -0.453 15.055) 15.090 6.388 ( -4.991 -9.168 -9.160) 13.887 7.868 ( 2.853 -9.099 -4.786) 10.669 9.063 ( -0.055 0.432 27.758) 27.761 10.302 ( -0.026 0.425 8.368) 8.379 11.015 ( -0.438 -2.044 31.648) 31.717 12.484 ( -0.511 13.000 -7.197) 14.868 13.049 ( 0.117 0.890 -6.426) 6.488 13.407 ( -0.180 -0.484 2.915) 2.960 14.075 ( -0.247 1.152 -2.014) 2.333 14.533 ( -0.035 -4.535 -5.980) 7.505 16.765 ( -1.920 -6.319 0.002) 6.604 17.199 ( 2.384 -4.343 -4.158) 6.467 ======================= Grid point 92 (38/105) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( 0.000 7.667 -4.749) 9.018 1.011 ( -0.000 -2.106 -3.278) 3.897 1.120 ( 0.000 12.320 0.046) 12.320 1.352 ( -0.000 -9.010 2.375) 9.318 1.516 ( -0.000 -5.398 9.944) 11.314 1.602 ( -0.000 -5.069 3.567) 6.199 1.700 ( -0.000 -0.556 0.267) 0.616 1.769 ( 0.000 0.725 -2.696) 2.792 1.966 ( 0.000 4.452 -3.793) 5.848 2.051 ( 0.000 4.535 -1.580) 4.802 2.119 ( 0.000 4.058 2.916) 4.997 2.330 ( 0.000 0.453 -0.309) 0.549 2.423 ( -0.000 -3.343 0.283) 3.355 2.506 ( -0.000 -3.554 -1.234) 3.762 2.525 ( -0.000 -0.692 -0.546) 0.882 3.000 ( -0.000 -2.552 -3.124) 4.034 3.240 ( -0.000 -1.840 14.021) 14.141 3.318 ( 0.000 5.485 -6.234) 8.304 3.523 ( 0.000 5.121 -1.037) 5.225 3.538 ( -0.000 -7.050 6.783) 9.783 3.776 ( 0.000 1.975 10.916) 11.093 4.425 ( 0.000 1.663 0.528) 1.744 5.500 ( -0.000 -0.451 -8.761) 8.773 5.963 ( -0.000 -0.834 16.001) 16.023 6.441 ( -0.000 -0.982 -9.166) 9.218 8.024 ( -0.000 -7.149 -7.831) 10.603 9.055 ( 0.000 0.498 27.467) 27.472 10.295 ( 0.000 0.401 7.784) 7.795 11.074 ( -0.000 -5.833 35.730) 36.203 12.265 ( 0.000 13.030 -6.168) 14.416 13.033 ( 0.000 0.984 -6.306) 6.382 13.414 ( -0.000 -0.473 3.040) 3.077 14.059 ( 0.000 0.725 -1.882) 2.017 14.606 ( -0.000 -4.249 -6.350) 7.640 16.842 ( -0.000 -4.537 -0.586) 4.575 17.283 ( -0.000 -3.617 -6.376) 7.330 ======================= Grid point 97 (39/105) ======================= q-point: ( 0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( -0.924 0.000 14.544) 14.573 0.939 ( 9.247 -0.000 5.071) 10.546 1.064 ( -6.618 0.000 2.248) 6.990 1.299 ( -0.608 0.000 12.677) 12.692 1.453 ( 0.531 -0.000 -0.002) 0.531 1.623 ( -12.639 0.000 1.111) 12.688 1.735 ( -4.296 0.000 -1.923) 4.707 1.917 ( -1.144 0.000 -4.537) 4.679 1.937 ( 7.877 -0.000 -2.318) 8.211 1.998 ( 7.858 -0.000 1.299) 7.964 2.111 ( -1.779 0.000 -1.035) 2.058 2.250 ( 0.052 -0.000 0.365) 0.369 2.362 ( 1.311 -0.000 -5.773) 5.920 2.496 ( 0.715 -0.000 0.084) 0.720 2.640 ( 0.785 -0.000 3.408) 3.497 2.693 ( -0.994 0.000 -0.136) 1.003 3.140 ( -0.528 0.000 12.623) 12.634 3.304 ( -5.385 0.000 15.626) 16.528 3.599 ( 0.753 -0.000 0.087) 0.758 3.858 ( 4.114 -0.000 1.194) 4.283 4.098 ( -0.264 0.000 -1.760) 1.779 5.265 ( 0.747 -0.000 -12.469) 12.492 5.585 ( -3.174 0.000 -6.170) 6.939 5.596 ( -1.388 0.000 -7.770) 7.893 5.975 ( -3.622 0.000 19.719) 20.049 7.521 ( 2.877 -0.000 -1.956) 3.479 9.074 ( 0.022 -0.000 28.330) 28.330 10.313 ( 0.316 -0.000 9.226) 9.231 11.010 ( -2.055 0.000 30.954) 31.022 12.977 ( -6.114 0.000 -9.263) 11.099 13.047 ( 0.554 -0.000 -6.411) 6.435 13.394 ( -0.264 0.000 2.745) 2.758 14.236 ( -1.784 0.000 -2.454) 3.034 14.268 ( 2.620 -0.000 -5.243) 5.861 16.499 ( 0.744 -0.000 1.956) 2.093 17.054 ( 1.439 -0.000 -2.527) 2.908 ======================= Grid point 98 (40/105) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( -0.351 -3.561 10.172) 10.783 0.987 ( -3.830 -2.694 2.898) 5.507 1.102 ( 4.811 -4.719 2.489) 7.184 1.341 ( 1.286 -3.704 8.960) 9.781 1.398 ( -5.712 3.758 2.102) 7.153 1.517 ( -1.090 1.272 4.365) 4.675 1.672 ( -4.947 1.417 0.128) 5.148 1.898 ( -0.382 0.895 -6.534) 6.606 1.918 ( -0.965 2.911 -2.847) 4.185 2.113 ( 1.296 -1.871 -0.267) 2.292 2.177 ( 8.766 -3.677 -0.483) 9.519 2.258 ( 0.019 -1.077 -0.451) 1.168 2.371 ( 1.024 0.152 -4.887) 4.996 2.506 ( -0.177 -0.698 -0.289) 0.776 2.612 ( 0.648 4.568 3.226) 5.629 2.732 ( -2.078 -6.429 -2.734) 7.289 3.146 ( 0.812 -0.600 12.797) 12.836 3.236 ( -3.949 1.019 17.506) 17.975 3.588 ( 0.666 2.114 -0.262) 2.232 3.876 ( 1.669 2.374 1.368) 3.208 4.070 ( -0.133 3.259 -1.260) 3.496 4.963 ( -0.139 23.216 -7.356) 24.354 5.574 ( -0.205 1.837 -8.725) 8.918 5.831 ( 0.163 -18.911 -5.860) 19.799 5.963 ( -3.688 -3.429 15.282) 16.090 7.594 ( 1.548 -5.739 -2.299) 6.373 9.073 ( -0.005 0.152 28.190) 28.191 10.314 ( 0.136 0.216 9.404) 9.408 10.994 ( -0.879 0.022 30.159) 30.172 12.855 ( -2.092 7.973 -9.086) 12.268 13.060 ( 0.174 -0.492 -6.675) 6.696 13.394 ( -0.179 -0.223 2.731) 2.746 14.160 ( 0.131 4.337 -2.716) 5.119 14.363 ( -0.051 -5.849 -5.040) 7.721 16.549 ( -0.222 -5.081 1.616) 5.336 17.084 ( 0.977 -2.066 -2.695) 3.534 ======================= Grid point 99 (41/105) ======================= q-point: (-0.38 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( -0.000 -4.739 4.183) 6.321 1.016 ( -0.000 -3.089 1.378) 3.383 1.235 ( -0.000 -7.801 0.506) 7.818 1.242 ( 0.000 6.793 2.304) 7.173 1.427 ( 0.000 0.983 -0.894) 1.329 1.525 ( -0.000 -4.091 15.061) 15.607 1.594 ( 0.000 2.915 0.694) 2.996 1.857 ( 0.000 3.627 -3.485) 5.030 1.905 ( -0.000 -2.351 -7.614) 7.969 2.143 ( -0.000 -0.436 -0.528) 0.685 2.268 ( -0.000 -1.308 0.203) 1.324 2.303 ( -0.000 -4.027 -1.579) 4.326 2.391 ( -0.000 -1.890 -2.923) 3.481 2.486 ( 0.000 6.654 2.087) 6.974 2.529 ( 0.000 2.111 0.925) 2.305 2.844 ( -0.000 -7.987 -4.665) 9.250 3.179 ( -0.000 -3.381 10.174) 10.721 3.206 ( -0.000 -0.098 17.033) 17.034 3.550 ( 0.000 2.973 0.257) 2.984 3.802 ( 0.000 7.887 1.034) 7.954 3.990 ( 0.000 6.505 1.444) 6.663 4.645 ( 0.000 14.913 -3.935) 15.423 5.537 ( 0.000 2.268 -8.623) 8.917 5.948 ( -0.000 -0.394 16.396) 16.400 6.149 ( -0.000 -16.617 -9.394) 19.089 7.728 ( -0.000 -9.224 -3.253) 9.781 9.069 ( 0.000 0.320 27.986) 27.988 10.309 ( 0.000 0.401 9.062) 9.071 10.992 ( -0.000 -0.566 30.084) 30.089 12.686 ( 0.000 11.548 -8.291) 14.216 13.061 ( 0.000 0.431 -6.627) 6.641 13.398 ( -0.000 -0.397 2.817) 2.845 14.104 ( 0.000 2.634 -2.332) 3.518 14.452 ( -0.000 -5.290 -5.456) 7.599 16.646 ( -0.000 -6.828 0.942) 6.892 17.140 ( -0.000 -4.000 -3.229) 5.141 ======================= Grid point 108 (42/105) ======================= q-point: (-0.50 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 0.000 -0.000 11.541) 11.541 0.942 ( 0.000 -0.000 3.286) 3.286 1.103 ( 0.000 -0.000 3.359) 3.359 1.291 ( 0.000 -0.000 13.964) 13.964 1.410 ( 0.000 -0.000 -1.183) 1.183 1.513 ( 0.000 -0.000 3.936) 3.936 1.658 ( -0.000 0.000 0.646) 0.646 1.910 ( 0.000 -0.000 -7.300) 7.300 1.941 ( 0.000 -0.000 -1.800) 1.800 2.092 ( 0.000 -0.000 -0.409) 0.409 2.210 ( -0.000 0.000 -2.328) 2.328 2.247 ( 0.000 -0.000 0.502) 0.502 2.378 ( 0.000 -0.000 -5.453) 5.453 2.499 ( 0.000 -0.000 -0.221) 0.221 2.655 ( 0.000 -0.000 3.221) 3.221 2.662 ( 0.000 -0.000 -2.407) 2.407 3.152 ( 0.000 -0.000 11.664) 11.664 3.212 ( 0.000 -0.000 20.834) 20.834 3.609 ( 0.000 -0.000 -0.824) 0.824 3.905 ( 0.000 -0.000 0.976) 0.976 4.095 ( 0.000 -0.000 -2.187) 2.187 5.268 ( 0.000 -0.000 -11.062) 11.062 5.539 ( 0.000 -0.000 -4.992) 4.992 5.589 ( 0.000 -0.000 -8.925) 8.925 5.940 ( -0.000 0.000 18.243) 18.243 7.554 ( 0.000 -0.000 -2.004) 2.004 9.074 ( 0.000 -0.000 28.226) 28.226 10.317 ( -0.000 0.000 9.685) 9.685 10.989 ( 0.000 -0.000 29.994) 29.994 12.908 ( 0.000 -0.000 -9.881) 9.881 13.053 ( 0.000 -0.000 -6.458) 6.458 13.391 ( 0.000 -0.000 2.687) 2.687 14.215 ( 0.000 -0.000 -2.650) 2.650 14.297 ( 0.000 -0.000 -5.098) 5.098 16.508 ( 0.000 -0.000 1.986) 1.986 17.071 ( 0.000 -0.000 -2.582) 2.582 ======================= Grid point 138 (43/105) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.310 ( 0.000 0.000 10.475) 10.475 0.762 ( 0.000 0.000 17.400) 17.400 1.198 ( 0.000 0.000 13.976) 13.976 1.234 ( 0.000 0.000 -11.164) 11.164 1.280 ( 0.000 0.000 -4.242) 4.242 1.607 ( 0.000 0.000 -6.155) 6.155 1.946 ( 0.000 0.000 -1.520) 1.520 2.033 ( 0.000 0.000 7.973) 7.973 2.044 ( 0.000 0.000 -8.249) 8.249 2.181 ( 0.000 0.000 3.864) 3.864 2.258 ( 0.000 0.000 3.170) 3.170 2.281 ( 0.000 0.000 0.880) 0.880 2.382 ( 0.000 0.000 2.209) 2.209 2.613 ( 0.000 0.000 -1.934) 1.934 2.670 ( 0.000 0.000 -0.794) 0.794 2.782 ( 0.000 0.000 0.250) 0.250 3.292 ( 0.000 0.000 13.737) 13.737 3.584 ( 0.000 0.000 5.130) 5.130 3.772 ( 0.000 0.000 21.640) 21.640 3.796 ( 0.000 0.000 14.803) 14.803 4.104 ( 0.000 0.000 -1.615) 1.615 4.681 ( 0.000 0.000 -7.968) 7.968 5.396 ( 0.000 0.000 -14.190) 14.190 5.681 ( 0.000 0.000 -12.718) 12.718 6.919 ( 0.000 0.000 4.578) 4.578 7.279 ( 0.000 0.000 -2.306) 2.306 9.767 ( 0.000 0.000 41.486) 41.486 10.470 ( 0.000 0.000 10.941) 10.941 11.665 ( 0.000 0.000 -6.506) 6.506 12.795 ( 0.000 0.000 -14.321) 14.321 13.499 ( 0.000 0.000 5.185) 5.185 13.791 ( 0.000 0.000 6.162) 6.162 13.980 ( 0.000 0.000 -2.528) 2.528 14.323 ( 0.000 0.000 -2.593) 2.593 16.508 ( 0.000 0.000 3.422) 3.422 16.903 ( 0.000 0.000 -4.082) 4.082 ======================= Grid point 139 (44/105) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.478 ( 17.936 -3.145 5.858) 19.129 0.755 ( 2.134 0.165 13.610) 13.777 1.141 ( 0.136 6.521 -7.102) 9.643 1.277 ( -2.982 -8.842 6.870) 11.587 1.386 ( 3.748 -6.554 -1.834) 7.769 1.619 ( 0.687 -0.770 -6.105) 6.191 1.846 ( -2.017 7.322 -0.869) 7.644 1.998 ( -2.210 1.940 7.101) 7.686 2.085 ( -2.111 -0.893 -3.000) 3.776 2.102 ( 1.034 5.983 3.412) 6.964 2.191 ( -2.757 2.175 0.176) 3.517 2.282 ( 3.451 4.767 0.961) 5.963 2.418 ( -2.134 -3.412 1.909) 4.455 2.560 ( -5.852 0.800 -0.450) 5.924 2.646 ( 2.264 2.648 -0.332) 3.500 2.840 ( -1.739 -5.145 -1.237) 5.570 3.296 ( 0.810 0.442 12.392) 12.426 3.545 ( 2.729 5.345 5.643) 8.238 3.756 ( -3.430 -0.660 16.973) 17.329 3.840 ( 3.507 -0.563 15.965) 16.355 4.085 ( -0.424 2.109 -1.158) 2.444 4.606 ( 2.754 9.176 -5.515) 11.055 5.372 ( -0.444 2.460 -14.550) 14.763 5.787 ( -1.318 -12.147 -13.129) 17.934 6.707 ( -2.207 14.110 12.517) 18.991 7.474 ( -2.568 -15.883 -8.380) 18.141 9.773 ( 0.774 -0.112 41.254) 41.261 10.477 ( 0.813 -0.271 11.275) 11.307 11.698 ( 0.547 -3.523 -4.113) 5.443 12.800 ( 0.414 -0.222 -14.174) 14.182 13.272 ( -4.220 37.530 23.476) 44.468 13.530 ( -1.192 2.332 7.006) 7.480 13.966 ( 0.427 -0.311 -3.606) 3.645 14.444 ( -3.465 -7.142 -8.927) 11.946 16.668 ( -1.588 -15.598 -2.905) 15.945 16.912 ( 0.388 -0.893 -3.882) 4.002 ======================= Grid point 140 (45/105) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( 8.900 -0.468 4.582) 10.021 0.887 ( 11.221 -5.306 2.393) 12.641 1.054 ( 3.896 4.879 -5.474) 8.303 1.353 ( -4.641 -5.282 1.332) 7.156 1.556 ( 1.895 -8.288 -1.160) 8.580 1.633 ( 0.390 -0.351 -3.467) 3.506 1.748 ( 0.816 3.271 -3.859) 5.124 1.900 ( -3.746 5.878 3.113) 7.634 1.977 ( -2.286 4.193 3.986) 6.220 2.071 ( 0.280 2.484 4.830) 5.438 2.180 ( 2.263 2.808 0.831) 3.700 2.241 ( -0.286 -0.647 -1.559) 1.712 2.387 ( -6.883 -0.017 1.296) 7.004 2.514 ( -3.255 -0.212 1.198) 3.475 2.635 ( 1.905 1.354 -0.914) 2.509 2.880 ( -2.247 -2.596 -2.433) 4.208 3.282 ( 0.222 1.997 10.338) 10.531 3.501 ( 2.873 3.647 5.216) 6.983 3.716 ( -1.324 2.550 14.725) 15.003 3.836 ( 1.398 4.671 9.525) 10.700 4.029 ( -0.395 3.761 1.086) 3.934 4.519 ( 1.871 3.493 2.707) 4.799 5.316 ( -0.565 3.367 -15.237) 15.615 5.977 ( -1.413 -11.493 -11.780) 16.518 6.533 ( 1.010 6.075 14.905) 16.127 7.637 ( -5.730 -9.875 -10.378) 15.429 9.784 ( 0.812 -0.051 40.893) 40.901 10.494 ( 1.143 -0.392 12.043) 12.103 11.780 ( -0.219 -5.856 4.435) 7.349 12.657 ( -0.736 29.484 28.018) 40.680 12.817 ( 1.002 0.365 -12.906) 12.950 13.512 ( -0.614 0.181 5.450) 5.487 13.985 ( 0.984 -0.833 -3.729) 3.946 14.452 ( -4.489 -0.806 -10.966) 11.877 16.846 ( -2.771 -8.009 -4.600) 9.643 16.947 ( -0.902 -4.018 -4.474) 6.081 ======================= Grid point 141 (46/105) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 4.993 -2.078 -1.062) 5.511 0.934 ( 2.014 4.224 -5.181) 6.982 1.210 ( 12.676 -5.914 1.060) 14.028 1.362 ( -3.086 -2.404 -2.170) 4.474 1.557 ( -2.963 2.395 -5.917) 7.038 1.680 ( -3.194 4.239 -0.208) 5.311 1.736 ( 2.559 -2.490 -3.829) 5.235 1.805 ( -2.178 -1.448 2.399) 3.549 1.941 ( 0.660 -0.707 -1.444) 1.738 2.025 ( 2.370 4.572 1.627) 5.401 2.140 ( -1.379 1.758 4.583) 5.099 2.276 ( -1.160 -1.968 -2.657) 3.504 2.328 ( -3.557 -1.361 5.371) 6.584 2.460 ( -2.671 2.321 1.745) 3.945 2.648 ( 1.633 -0.220 1.146) 2.007 2.883 ( -1.573 -0.783 -3.569) 3.978 3.248 ( -0.005 1.847 8.017) 8.227 3.493 ( 1.158 0.034 5.335) 5.459 3.637 ( 1.241 6.700 7.020) 9.783 3.759 ( -1.442 3.308 7.679) 8.485 3.974 ( -0.017 2.378 5.396) 5.896 4.522 ( 0.943 -0.815 9.452) 9.534 5.263 ( -0.361 2.262 -15.823) 15.988 6.100 ( -1.041 -5.223 -5.727) 7.820 6.509 ( 2.073 0.396 8.596) 8.851 7.688 ( -4.512 -4.131 -9.291) 11.124 9.791 ( 0.422 0.026 40.720) 40.722 10.511 ( 0.803 -0.282 12.767) 12.795 11.868 ( -1.756 -5.956 23.753) 24.552 12.298 ( 2.673 16.364 10.830) 19.804 12.829 ( 0.638 -0.275 -13.598) 13.616 13.504 ( -0.370 0.114 5.110) 5.125 14.009 ( 0.905 -0.643 -3.676) 3.840 14.406 ( -3.052 0.618 -11.911) 12.311 16.895 ( -0.505 -1.617 -2.656) 3.150 16.998 ( -2.350 -3.683 -4.725) 6.435 ======================= Grid point 142 (47/105) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( -0.000 -0.000 -4.881) 4.881 0.896 ( 0.000 0.000 -3.689) 3.689 1.309 ( 0.000 -0.000 -2.970) 2.970 1.441 ( 0.000 -0.000 1.558) 1.558 1.507 ( 0.000 0.000 -2.088) 2.088 1.564 ( 0.000 -0.000 -3.225) 3.225 1.763 ( 0.000 0.000 -2.733) 2.733 1.828 ( 0.000 -0.000 -0.633) 0.633 1.981 ( 0.000 0.000 -2.306) 2.306 1.985 ( -0.000 -0.000 -1.758) 1.758 2.116 ( 0.000 -0.000 4.610) 4.610 2.257 ( 0.000 -0.000 -2.137) 2.137 2.353 ( 0.000 -0.000 2.127) 2.127 2.412 ( 0.000 -0.000 6.369) 6.369 2.662 ( 0.000 -0.000 4.024) 4.024 2.880 ( 0.000 0.000 -4.306) 4.306 3.233 ( 0.000 -0.000 6.632) 6.632 3.513 ( 0.000 -0.000 8.149) 8.149 3.570 ( 0.000 -0.000 -0.832) 0.832 3.721 ( 0.000 -0.000 8.942) 8.942 3.955 ( 0.000 -0.000 7.645) 7.645 4.538 ( 0.000 -0.000 11.264) 11.264 5.242 ( 0.000 -0.000 -16.060) 16.060 6.134 ( 0.000 -0.000 -2.074) 2.074 6.524 ( 0.000 -0.000 4.468) 4.468 7.693 ( 0.000 -0.000 -8.542) 8.542 9.793 ( 0.000 -0.000 40.683) 40.683 10.518 ( 0.000 -0.000 13.056) 13.056 11.914 ( 0.000 -0.000 45.169) 45.169 12.178 ( 0.000 -0.000 -11.098) 11.098 12.835 ( 0.000 -0.000 -13.542) 13.542 13.500 ( 0.000 -0.000 4.974) 4.974 14.020 ( 0.000 -0.000 -3.612) 3.612 14.382 ( 0.000 -0.000 -12.268) 12.268 16.904 ( 0.000 -0.000 -2.194) 2.194 17.013 ( -0.000 -0.000 -4.268) 4.268 ======================= Grid point 148 (48/105) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( 24.622 -0.000 2.417) 24.740 0.795 ( 3.226 -0.000 15.651) 15.980 1.118 ( -4.168 0.000 9.551) 10.421 1.251 ( 0.909 -0.000 -8.685) 8.732 1.359 ( 4.078 -0.000 -0.242) 4.085 1.623 ( 1.176 -0.000 -5.574) 5.697 1.879 ( -4.387 0.000 6.203) 7.598 2.004 ( -1.983 0.000 3.858) 4.338 2.019 ( -2.423 0.000 -6.821) 7.239 2.155 ( -4.263 0.000 -1.084) 4.399 2.186 ( -1.174 0.000 2.534) 2.793 2.319 ( -1.898 0.000 1.899) 2.685 2.410 ( 3.357 -0.000 1.749) 3.786 2.466 ( -10.258 0.000 -0.766) 10.287 2.709 ( 1.530 -0.000 -0.615) 1.649 2.743 ( -2.678 0.000 0.684) 2.764 3.323 ( 2.569 -0.000 12.623) 12.882 3.656 ( 5.662 -0.000 4.954) 7.523 3.706 ( -2.828 0.000 17.710) 17.934 3.848 ( 1.280 -0.000 17.996) 18.041 4.094 ( -0.814 0.000 -1.944) 2.108 4.766 ( 6.502 -0.000 -10.583) 12.421 5.385 ( -0.936 0.000 -14.501) 14.531 5.639 ( -3.668 0.000 -12.112) 12.655 6.778 ( -10.733 0.000 10.144) 14.767 7.308 ( 2.486 -0.000 -2.964) 3.869 9.784 ( 1.125 -0.000 40.828) 40.844 10.488 ( 1.579 -0.000 11.701) 11.807 11.682 ( 1.377 -0.000 2.438) 2.800 12.805 ( 0.825 -0.000 -14.105) 14.129 13.495 ( -0.362 0.000 5.153) 5.165 13.555 ( -19.584 0.000 9.404) 21.725 13.985 ( 2.269 -0.000 -4.210) 4.782 14.291 ( -2.705 0.000 -3.391) 4.338 16.516 ( 0.685 -0.000 3.478) 3.544 16.914 ( 1.020 -0.000 -4.067) 4.193 ======================= Grid point 149 (49/105) ======================= q-point: ( 0.25 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 5.691 4.618 10.518) 12.819 0.997 ( 17.841 -2.395 1.477) 18.062 1.137 ( 0.470 -2.044 3.228) 3.850 1.231 ( -0.909 -0.795 -1.914) 2.263 1.459 ( 2.557 -6.009 0.649) 6.562 1.635 ( 0.256 0.190 -4.907) 4.918 1.801 ( -1.038 3.139 2.286) 4.020 1.936 ( -4.084 4.166 1.687) 6.073 1.989 ( -5.102 1.683 -0.775) 5.427 2.099 ( -1.915 1.619 3.457) 4.271 2.156 ( -1.412 -1.818 -2.377) 3.309 2.288 ( -6.076 1.032 -2.011) 6.483 2.331 ( -2.787 2.399 2.727) 4.579 2.469 ( 0.544 -1.752 2.220) 2.880 2.666 ( -0.420 2.211 0.172) 2.257 2.794 ( -1.868 -4.737 -1.356) 5.269 3.336 ( 2.584 2.108 11.477) 11.952 3.623 ( 2.791 6.433 8.954) 11.373 3.703 ( -0.918 0.011 14.234) 14.263 3.893 ( 1.346 -1.606 14.568) 14.717 4.069 ( -0.981 1.890 -1.640) 2.687 4.694 ( 4.190 13.141 -8.051) 15.971 5.355 ( -1.021 2.205 -14.977) 15.173 5.739 ( -2.769 -14.331 -12.173) 19.006 6.603 ( -6.805 5.054 14.668) 16.941 7.428 ( -0.268 -9.147 -5.474) 10.663 9.794 ( 0.833 0.096 40.497) 40.506 10.508 ( 1.848 0.024 12.532) 12.667 11.719 ( 1.200 -2.438 11.800) 12.109 12.815 ( 0.753 0.273 -13.498) 13.522 13.082 ( -12.026 24.651 13.079) 30.387 13.500 ( -1.089 -0.442 5.148) 5.280 13.999 ( 2.554 0.843 -4.181) 4.972 14.335 ( -5.269 -6.050 -8.002) 11.331 16.624 ( -1.723 -10.691 0.650) 10.849 16.934 ( 1.581 -0.704 -3.902) 4.269 ======================= Grid point 150 (50/105) ======================= q-point: ( 0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( 4.880 1.014 4.802) 6.921 1.058 ( 2.678 5.816 -5.004) 8.126 1.236 ( -0.778 -5.006 7.013) 8.652 1.296 ( 8.881 -3.695 -3.011) 10.079 1.552 ( -1.358 -0.398 -2.309) 2.708 1.634 ( -1.317 -2.903 -0.936) 3.322 1.754 ( -5.490 5.954 -0.568) 8.119 1.786 ( -0.268 0.391 -2.658) 2.700 1.939 ( -1.476 0.642 -0.814) 1.804 2.069 ( -0.896 -0.343 5.170) 5.258 2.168 ( -1.895 1.157 0.157) 2.226 2.231 ( -0.481 -1.858 -4.589) 4.974 2.295 ( -0.840 0.136 4.871) 4.944 2.483 ( 1.491 1.585 2.804) 3.549 2.635 ( -1.727 0.134 0.735) 1.881 2.839 ( -1.523 -3.351 -3.469) 5.058 3.313 ( 2.275 3.783 9.726) 10.681 3.548 ( 1.098 4.990 8.124) 9.597 3.689 ( -1.110 0.316 14.442) 14.488 3.856 ( 0.428 7.704 6.548) 10.120 4.019 ( -0.508 2.844 0.638) 2.958 4.561 ( 1.631 5.387 1.592) 5.849 5.300 ( -0.760 2.904 -15.521) 15.809 5.947 ( -1.283 -12.415 -10.521) 16.324 6.502 ( -4.007 0.467 13.739) 14.319 7.557 ( -0.583 -7.413 -6.931) 10.165 9.798 ( 0.365 0.236 40.434) 40.436 10.525 ( 1.476 0.318 13.251) 13.337 11.776 ( -0.046 -3.678 24.236) 24.514 12.605 ( -3.957 19.763 6.547) 21.192 12.839 ( 0.826 0.493 -13.067) 13.103 13.496 ( -0.702 -0.286 4.989) 5.047 14.015 ( 1.372 0.153 -3.948) 4.183 14.349 ( -4.044 -2.770 -10.717) 11.785 16.757 ( -3.902 -8.858 -0.923) 9.723 16.973 ( 2.366 -1.484 -3.853) 4.759 ======================= Grid point 151 (51/105) ======================= q-point: ( 0.50 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 0.617 1.408 -0.986) 1.826 0.975 ( 1.627 6.195 -4.273) 7.699 1.265 ( -3.041 -3.062 -2.486) 4.981 1.449 ( -6.643 3.643 0.870) 7.626 1.476 ( 5.635 -4.575 1.680) 7.450 1.564 ( -4.166 1.346 -0.605) 4.420 1.743 ( -0.982 -1.025 -4.714) 4.923 1.790 ( -0.076 -1.940 -2.636) 3.274 1.924 ( -2.151 -1.174 -0.427) 2.487 2.058 ( 0.196 3.168 -3.428) 4.672 2.157 ( 3.956 0.612 4.103) 5.732 2.262 ( 1.899 -0.880 -2.195) 3.033 2.325 ( 1.194 -3.321 2.638) 4.406 2.458 ( 2.358 3.512 5.370) 6.836 2.620 ( -3.606 -1.474 3.209) 5.047 2.877 ( 0.377 -2.120 -4.273) 4.785 3.277 ( 2.349 3.345 7.365) 8.424 3.501 ( -0.211 1.019 7.355) 7.428 3.651 ( -0.042 5.353 7.093) 8.886 3.719 ( -2.123 4.160 5.825) 7.466 3.977 ( 0.310 1.939 4.728) 5.120 4.539 ( 0.464 0.216 9.015) 9.029 5.254 ( -0.345 1.754 -15.962) 16.062 6.090 ( 0.044 -6.051 -6.598) 8.953 6.473 ( -4.727 -1.988 9.843) 11.098 7.664 ( 2.121 -4.926 -8.056) 9.678 9.796 ( 0.007 0.288 40.539) 40.540 10.528 ( 0.683 0.726 13.469) 13.506 11.838 ( -0.982 -4.956 37.763) 38.099 12.317 ( -0.844 13.265 -4.978) 14.193 12.841 ( 0.347 0.369 -13.518) 13.528 13.495 ( -0.351 -0.370 4.926) 4.952 14.020 ( -0.090 0.157 -3.824) 3.829 14.358 ( -1.011 -2.199 -11.805) 12.051 16.827 ( -3.607 -5.248 -0.809) 6.420 17.030 ( 3.263 -1.473 -4.599) 5.828 ======================= Grid point 152 (52/105) ======================= q-point: (-0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( -5.891 3.793 -4.491) 8.322 0.929 ( 1.889 2.885 -2.955) 4.541 1.191 ( -9.281 6.310 -1.658) 11.345 1.373 ( 0.256 -3.105 -0.729) 3.200 1.545 ( 0.255 -2.395 -5.985) 6.451 1.627 ( 2.921 -4.926 1.523) 5.926 1.720 ( -1.890 -0.133 -2.019) 2.769 1.827 ( -1.604 -1.087 0.293) 1.959 1.897 ( -3.876 -1.001 -1.542) 4.290 1.999 ( -0.147 3.134 -3.642) 4.807 2.192 ( 5.822 2.558 4.732) 7.927 2.309 ( 2.334 -0.359 -1.003) 2.565 2.390 ( 3.789 -0.174 3.516) 5.172 2.454 ( 2.266 -1.411 4.160) 4.943 2.596 ( -4.672 -1.365 1.529) 5.101 2.911 ( 1.873 -0.462 -3.239) 3.770 3.263 ( 2.497 1.671 6.517) 7.176 3.508 ( -0.630 0.124 7.474) 7.502 3.543 ( -2.007 1.648 0.112) 2.599 3.710 ( -0.765 -3.495 8.489) 9.212 3.963 ( 0.569 0.514 7.867) 7.904 4.533 ( -0.315 0.923 11.374) 11.416 5.242 ( 0.005 -0.469 -16.106) 16.112 6.152 ( 1.533 -0.597 -6.054) 6.274 6.445 ( -5.691 -1.625 10.007) 11.626 7.760 ( 4.554 -1.934 -10.187) 11.325 9.789 ( -0.258 0.301 40.745) 40.747 10.517 ( -0.083 1.016 13.083) 13.122 11.926 ( 1.057 -5.368 44.301) 44.638 12.139 ( -2.955 5.414 -9.710) 11.503 12.833 ( -0.200 0.685 -13.643) 13.662 13.500 ( -0.000 -0.495 5.080) 5.105 14.009 ( -0.731 0.472 -3.786) 3.885 14.400 ( 1.266 -2.756 -12.053) 12.429 16.859 ( -2.260 -2.925 -0.860) 3.795 17.082 ( 3.868 0.425 -6.304) 7.409 ======================= Grid point 153 (53/105) ======================= q-point: (-0.25 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( -6.178 3.450 -0.850) 7.127 0.907 ( 0.044 3.015 -2.479) 3.903 0.975 ( -6.442 4.588 -2.149) 8.196 1.441 ( 2.884 -0.797 -1.943) 3.568 1.604 ( 1.153 -2.099 -7.766) 8.127 1.661 ( -2.905 1.821 -4.667) 5.791 1.706 ( -0.087 1.991 2.396) 3.117 1.819 ( -0.630 -5.743 2.845) 6.440 1.931 ( 0.218 -3.878 1.958) 4.350 1.991 ( -0.843 -3.457 -0.420) 3.583 2.164 ( 0.561 4.257 6.877) 8.107 2.307 ( 1.533 3.412 0.665) 3.799 2.446 ( 5.209 -1.256 2.271) 5.820 2.525 ( 1.960 -2.543 -0.097) 3.212 2.570 ( -4.354 -1.939 -0.048) 4.767 2.929 ( 1.668 0.847 -2.925) 3.472 3.276 ( 1.815 -0.005 8.454) 8.647 3.450 ( -2.157 0.915 2.698) 3.573 3.608 ( -0.964 -7.795 7.222) 10.670 3.782 ( 0.561 -3.864 8.771) 9.601 3.976 ( 0.141 -2.073 6.370) 6.700 4.503 ( -0.572 1.694 10.023) 10.182 5.269 ( 0.153 -2.637 -15.788) 16.008 6.134 ( 1.581 5.636 -12.560) 13.858 6.423 ( -3.687 -3.518 17.376) 18.108 7.805 ( 3.997 3.085 -12.890) 13.844 9.781 ( -0.372 0.346 41.044) 41.047 10.497 ( -0.372 1.005 12.295) 12.342 11.911 ( 1.612 8.731 -1.350) 8.981 12.222 ( -2.991 -20.339 38.339) 43.503 12.817 ( -0.340 0.749 -13.852) 13.876 13.510 ( 0.166 -0.505 5.426) 5.452 13.991 ( -0.472 0.803 -3.760) 3.874 14.465 ( 1.686 -2.801 -11.848) 12.291 16.874 ( -0.874 -1.101 -1.651) 2.169 17.084 ( 3.019 4.672 -8.721) 10.344 ======================= Grid point 154 (54/105) ======================= q-point: (-0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( 0.000 7.246 4.312) 8.432 0.782 ( 0.000 5.629 6.989) 8.974 1.016 ( -0.000 -7.299 -7.813) 10.692 1.434 ( 0.000 3.772 -4.822) 6.123 1.497 ( 0.000 11.569 6.960) 13.501 1.631 ( 0.000 1.035 -6.589) 6.670 1.739 ( -0.000 -5.707 -2.867) 6.387 1.951 ( -0.000 -8.823 2.976) 9.312 1.986 ( -0.000 -2.036 9.949) 10.155 2.088 ( -0.000 -8.521 1.026) 8.582 2.128 ( 0.000 0.331 -0.593) 0.679 2.253 ( 0.000 2.952 -1.206) 3.189 2.485 ( 0.000 2.054 1.799) 2.731 2.565 ( -0.000 -2.605 0.802) 2.726 2.586 ( -0.000 -2.364 -0.761) 2.483 2.913 ( 0.000 2.581 -1.966) 3.244 3.290 ( -0.000 -0.297 10.437) 10.441 3.456 ( -0.000 -3.272 3.813) 5.025 3.737 ( -0.000 -7.152 11.988) 13.960 3.812 ( 0.000 0.140 13.100) 13.101 4.034 ( -0.000 -4.154 1.246) 4.337 4.495 ( -0.000 -2.272 3.658) 4.306 5.323 ( -0.000 -3.569 -15.137) 15.552 5.997 ( 0.000 11.658 -14.484) 18.593 6.509 ( -0.000 -9.612 18.453) 20.806 7.720 ( 0.000 10.613 -13.610) 17.259 9.772 ( 0.000 0.309 41.325) 41.326 10.480 ( 0.000 0.692 11.536) 11.556 11.783 ( 0.000 7.060 -7.450) 10.264 12.659 ( -0.000 -34.915 42.251) 54.811 12.804 ( 0.000 0.549 -14.094) 14.105 13.519 ( -0.000 -0.479 5.821) 5.840 13.975 ( 0.000 0.875 -3.728) 3.829 14.508 ( -0.000 -0.507 -11.252) 11.263 16.864 ( 0.000 3.285 -3.989) 5.168 16.981 ( 0.000 9.126 -8.481) 12.458 ======================= Grid point 157 (55/105) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( 6.920 -0.000 11.648) 13.549 1.014 ( -2.469 0.000 9.515) 9.830 1.211 ( 13.596 -0.000 -2.334) 13.794 1.234 ( -3.141 0.000 -1.989) 3.718 1.455 ( 7.168 -0.000 2.297) 7.527 1.642 ( 0.414 -0.000 -5.449) 5.464 1.811 ( -2.224 0.000 5.846) 6.255 1.928 ( -6.165 0.000 0.460) 6.182 1.944 ( -3.915 0.000 -4.211) 5.750 2.063 ( -7.384 0.000 3.639) 8.232 2.101 ( -1.139 0.000 -4.228) 4.378 2.241 ( -3.643 0.000 -2.957) 4.691 2.308 ( -2.408 0.000 3.620) 4.348 2.481 ( 2.356 -0.000 1.733) 2.925 2.699 ( -0.902 0.000 1.780) 1.996 2.717 ( -1.006 0.000 -0.940) 1.377 3.386 ( 2.785 -0.000 11.934) 12.255 3.658 ( -1.509 0.000 15.544) 15.618 3.794 ( 6.096 -0.000 4.341) 7.484 3.834 ( -2.358 0.000 18.567) 18.716 4.071 ( -1.232 0.000 -2.710) 2.977 4.907 ( 5.284 -0.000 -13.336) 14.345 5.359 ( -1.202 0.000 -15.173) 15.220 5.535 ( -5.181 0.000 -10.892) 12.062 6.544 ( -8.952 0.000 17.260) 19.443 7.379 ( 3.616 -0.000 -4.174) 5.522 9.803 ( 0.489 -0.000 40.219) 40.222 10.531 ( 2.066 -0.000 13.439) 13.597 11.719 ( 1.844 -0.000 20.176) 20.260 12.827 ( 1.001 -0.000 -13.648) 13.685 13.098 ( -19.177 0.000 3.582) 19.508 13.485 ( -0.547 0.000 5.004) 5.034 14.059 ( 3.757 -0.000 -6.409) 7.429 14.216 ( -3.658 0.000 -5.173) 6.336 16.536 ( 1.064 -0.000 3.611) 3.765 16.946 ( 1.711 -0.000 -4.246) 4.578 ======================= Grid point 158 (56/105) ======================= q-point: ( 0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 3.886 4.530 8.780) 10.616 1.096 ( 0.410 -5.395 6.432) 8.405 1.163 ( -2.958 1.923 0.989) 3.664 1.322 ( 2.720 -2.436 -1.063) 3.802 1.564 ( 5.897 -0.449 1.637) 6.136 1.622 ( -1.707 2.678 -3.407) 4.657 1.740 ( -7.341 1.840 -0.290) 7.573 1.830 ( 0.666 3.455 -3.038) 4.649 1.912 ( -3.553 -0.683 -0.645) 3.675 2.032 ( -0.374 -1.953 4.044) 4.506 2.125 ( -0.882 -3.180 -1.792) 3.755 2.214 ( -0.346 -0.333 -6.227) 6.245 2.291 ( -0.370 0.236 5.612) 5.629 2.508 ( 0.987 -0.844 1.606) 2.065 2.656 ( 0.230 3.062 1.563) 3.446 2.747 ( -2.806 -4.078 -2.065) 5.364 3.394 ( 2.305 2.452 11.663) 12.139 3.635 ( -0.506 2.508 14.725) 14.945 3.707 ( -0.401 5.211 10.913) 12.100 3.917 ( 1.281 -1.698 10.110) 10.331 4.045 ( -1.043 1.446 -2.346) 2.947 4.764 ( 1.994 16.052 -8.656) 18.346 5.332 ( -0.944 1.909 -15.529) 15.674 5.674 ( -2.996 -17.361 -12.393) 21.540 6.453 ( -5.658 0.593 18.686) 19.532 7.463 ( 2.685 -5.152 -5.266) 7.841 9.805 ( 0.145 0.183 40.165) 40.165 10.549 ( 1.691 0.423 14.209) 14.316 11.747 ( 1.292 -1.058 29.524) 29.571 12.782 ( -8.420 10.241 -4.321) 13.944 12.857 ( -2.262 1.653 -10.854) 11.210 13.482 ( -0.623 -0.366 4.862) 4.916 14.056 ( 1.869 2.795 -5.209) 6.200 14.242 ( -2.739 -5.094 -8.643) 10.400 16.602 ( -0.397 -6.154 2.619) 6.700 16.975 ( 1.886 -1.195 -4.313) 4.857 ======================= Grid point 159 (57/105) ======================= q-point: ( 0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 1.347 2.865 4.753) 5.711 1.076 ( -0.633 3.956 -1.036) 4.138 1.178 ( -1.203 -3.100 0.151) 3.329 1.394 ( -0.871 -4.384 4.397) 6.270 1.455 ( -8.750 4.291 -0.348) 9.752 1.582 ( 1.722 2.500 -0.833) 3.148 1.722 ( 0.121 -1.146 -4.870) 5.005 1.793 ( -0.438 2.478 -2.918) 3.853 1.883 ( -2.901 -0.921 1.622) 3.449 2.087 ( 1.381 -0.119 -3.368) 3.642 2.182 ( 4.422 -3.605 0.193) 5.709 2.261 ( 2.882 -2.884 -3.911) 5.649 2.296 ( 0.530 -0.908 5.936) 6.029 2.526 ( 0.217 -0.397 1.474) 1.542 2.594 ( -0.707 4.309 3.912) 5.863 2.796 ( -2.358 -5.877 -3.989) 7.484 3.365 ( 2.073 3.714 9.763) 10.649 3.553 ( -0.342 5.190 11.136) 12.291 3.665 ( -0.983 0.481 11.929) 11.979 3.859 ( -0.079 9.494 4.861) 10.666 4.009 ( -0.343 1.798 0.170) 1.838 4.586 ( 0.717 6.391 1.348) 6.570 5.286 ( -0.505 2.481 -15.847) 16.048 5.916 ( -1.508 -14.426 -13.182) 19.600 6.400 ( -3.986 -0.307 18.585) 19.011 7.590 ( 2.415 -6.801 -6.859) 9.956 9.801 ( -0.033 0.329 40.265) 40.266 10.553 ( 0.944 1.004 14.425) 14.490 11.778 ( 0.121 -1.860 38.131) 38.177 12.507 ( -4.121 12.396 -7.888) 15.260 12.851 ( 0.330 0.314 -13.482) 13.490 13.483 ( -0.429 -0.503 4.808) 4.853 14.031 ( 0.061 1.475 -4.598) 4.829 14.295 ( -0.937 -4.004 -10.601) 11.371 16.696 ( -1.673 -6.459 1.590) 6.859 17.027 ( 2.082 -2.431 -4.736) 5.716 ======================= Grid point 160 (58/105) ======================= q-point: (-0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( -2.578 7.535 -0.870) 8.011 1.012 ( 1.322 3.819 -1.135) 4.197 1.188 ( -3.104 1.690 -4.387) 5.634 1.319 ( -2.881 -0.643 3.027) 4.228 1.470 ( -1.331 -4.553 -0.271) 4.752 1.604 ( 2.802 -1.776 1.453) 3.621 1.720 ( -0.337 0.537 -5.008) 5.048 1.761 ( -2.885 -1.421 -3.887) 5.045 1.873 ( -1.024 0.075 2.272) 2.493 2.056 ( -0.219 3.518 -4.828) 5.978 2.287 ( 4.203 0.081 2.099) 4.699 2.318 ( 3.241 -2.564 -0.148) 4.136 2.375 ( 3.074 -4.781 -1.014) 5.773 2.482 ( -2.846 4.230 6.365) 8.155 2.543 ( -1.032 0.133 2.219) 2.451 2.877 ( -0.231 -5.158 -3.180) 6.064 3.332 ( 1.857 2.926 7.000) 7.811 3.493 ( -0.365 1.448 8.189) 8.324 3.647 ( 0.093 3.571 7.605) 8.402 3.672 ( -1.841 7.276 4.115) 8.560 3.985 ( 0.245 1.197 4.628) 4.787 4.544 ( 0.069 0.914 8.864) 8.912 5.249 ( -0.136 1.411 -16.114) 16.176 6.094 ( 0.164 -8.361 -13.731) 16.077 6.368 ( -3.204 -0.616 18.977) 19.255 7.726 ( 2.144 -6.359 -9.100) 11.307 9.794 ( -0.087 0.431 40.494) 40.496 10.539 ( 0.244 1.427 13.982) 14.057 11.824 ( -0.323 -4.645 43.215) 43.465 12.287 ( -1.090 11.694 -10.923) 16.039 12.844 ( 0.044 0.777 -13.618) 13.640 13.490 ( -0.143 -0.674 4.921) 4.969 14.011 ( -0.375 0.705 -4.236) 4.310 14.354 ( 0.192 -3.783 -11.440) 12.051 16.772 ( -1.237 -5.030 0.850) 5.249 17.091 ( 1.686 -2.587 -5.933) 6.689 ======================= Grid point 161 (59/105) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( 0.000 5.614 -3.386) 6.556 0.960 ( 0.000 3.823 -1.545) 4.124 1.066 ( 0.000 8.516 -3.395) 9.168 1.382 ( -0.000 -6.278 0.571) 6.304 1.547 ( -0.000 -5.349 -6.489) 8.410 1.646 ( -0.000 -0.744 -2.058) 2.188 1.732 ( -0.000 -2.358 1.454) 2.770 1.758 ( 0.000 0.692 0.742) 1.015 1.871 ( -0.000 -1.895 -1.896) 2.680 1.994 ( 0.000 3.122 -3.691) 4.835 2.265 ( 0.000 5.274 3.901) 6.560 2.369 ( 0.000 3.324 7.434) 8.143 2.426 ( -0.000 -4.660 0.061) 4.660 2.478 ( -0.000 -4.195 -1.265) 4.382 2.528 ( 0.000 0.506 1.754) 1.825 2.935 ( -0.000 -1.623 -2.899) 3.323 3.306 ( 0.000 1.841 6.573) 6.826 3.487 ( 0.000 2.769 2.403) 3.667 3.519 ( 0.000 0.658 5.220) 5.261 3.700 ( -0.000 -5.128 8.023) 9.522 3.971 ( 0.000 0.636 8.076) 8.101 4.529 ( 0.000 1.328 11.491) 11.567 5.242 ( -0.000 -0.661 -16.151) 16.164 6.181 ( -0.000 -1.504 -15.819) 15.891 6.359 ( -0.000 -1.315 21.133) 21.173 7.822 ( -0.000 -3.194 -11.658) 12.087 9.786 ( 0.000 0.481 40.820) 40.823 10.516 ( 0.000 1.437 13.112) 13.190 11.945 ( -0.000 -11.143 45.081) 46.438 12.093 ( 0.000 11.383 -9.954) 15.121 12.830 ( 0.000 0.956 -13.741) 13.774 13.500 ( -0.000 -0.708 5.185) 5.233 13.999 ( 0.000 0.542 -3.918) 3.956 14.418 ( -0.000 -3.777 -11.881) 12.466 16.832 ( -0.000 -3.255 -0.168) 3.259 17.130 ( -0.000 -0.455 -7.713) 7.726 ======================= Grid point 166 (60/105) ======================= q-point: ( 0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( -2.386 0.000 11.661) 11.903 1.068 ( 4.308 -0.000 6.547) 7.837 1.134 ( -2.362 0.000 4.837) 5.383 1.319 ( 0.828 -0.000 -3.133) 3.240 1.558 ( -9.201 0.000 0.808) 9.236 1.652 ( 0.633 -0.000 -5.785) 5.819 1.718 ( 3.030 -0.000 6.911) 7.546 1.833 ( -6.099 0.000 -3.485) 7.024 1.894 ( 1.412 -0.000 -2.148) 2.570 2.041 ( 5.851 -0.000 2.107) 6.219 2.082 ( -0.600 0.000 -1.728) 1.829 2.211 ( 0.794 -0.000 -8.263) 8.301 2.291 ( -0.135 0.000 5.917) 5.918 2.501 ( -0.345 0.000 0.482) 0.592 2.665 ( -3.468 0.000 -2.441) 4.241 2.703 ( 0.873 -0.000 2.265) 2.427 3.434 ( 1.502 -0.000 13.760) 13.842 3.643 ( 0.223 -0.000 13.006) 13.008 3.759 ( -3.973 0.000 19.441) 19.842 3.904 ( 3.590 -0.000 3.463) 4.988 4.045 ( -1.001 0.000 -3.436) 3.579 4.984 ( 1.842 -0.000 -13.675) 13.799 5.337 ( -0.718 0.000 -15.708) 15.724 5.432 ( -3.677 0.000 -9.908) 10.568 6.406 ( -3.688 0.000 20.599) 20.926 7.452 ( 2.621 -0.000 -4.959) 5.609 9.807 ( -0.023 0.000 40.056) 40.056 10.571 ( 1.347 -0.000 15.054) 15.114 11.758 ( 1.512 -0.000 36.085) 36.117 12.762 ( -10.770 0.000 -8.664) 13.822 12.845 ( 0.574 -0.000 -13.299) 13.311 13.473 ( -0.416 0.000 4.742) 4.760 14.131 ( 2.415 -0.000 -7.661) 8.032 14.146 ( -2.448 0.000 -6.715) 7.147 16.558 ( 0.819 -0.000 3.742) 3.831 16.981 ( 1.305 -0.000 -4.465) 4.651 ======================= Grid point 167 (61/105) ======================= q-point: ( 0.50 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( -0.782 1.805 10.039) 10.230 1.067 ( -2.618 -1.035 4.568) 5.366 1.168 ( 2.955 -0.279 3.627) 4.687 1.347 ( 1.329 -1.535 -0.716) 2.153 1.424 ( -7.556 2.799 -0.462) 8.071 1.641 ( 1.067 2.190 -2.193) 3.278 1.715 ( -1.533 1.626 -1.352) 2.612 1.815 ( -1.195 -2.750 3.489) 4.600 1.857 ( -0.654 3.856 -2.637) 4.717 2.094 ( 0.694 -0.976 -2.264) 2.562 2.159 ( 5.143 -4.261 -1.602) 6.868 2.244 ( 2.040 -2.429 -6.549) 7.277 2.292 ( -0.108 -0.330 6.179) 6.188 2.501 ( -0.785 -0.744 -0.029) 1.082 2.665 ( -1.807 -2.855 -2.094) 3.975 2.682 ( -0.475 1.896 1.575) 2.511 3.430 ( 0.886 2.108 13.071) 13.269 3.633 ( 0.491 3.636 16.072) 16.485 3.673 ( -1.868 2.504 11.653) 12.065 3.945 ( 0.857 0.700 6.374) 6.469 4.027 ( -0.501 1.024 -2.892) 3.108 4.788 ( 0.424 16.699 -8.132) 18.579 5.317 ( -0.366 1.740 -15.881) 15.980 5.620 ( -1.501 -18.698 -12.743) 22.677 6.373 ( -1.709 0.433 21.151) 21.225 7.514 ( 1.418 -4.677 -5.670) 7.486 9.805 ( -0.051 0.187 40.080) 40.080 10.576 ( 0.655 0.695 15.329) 15.359 11.771 ( 0.652 -0.024 41.467) 41.472 12.613 ( -4.431 6.706 -12.888) 15.189 12.854 ( 0.164 -0.293 -13.391) 13.395 13.472 ( -0.239 -0.311 4.668) 4.684 14.071 ( -0.095 3.316 -6.005) 6.860 14.216 ( -0.084 -4.689 -9.138) 10.272 16.599 ( 0.032 -4.016 3.280) 5.185 17.007 ( 0.838 -1.718 -4.629) 5.009 ======================= Grid point 168 (62/105) ======================= q-point: (-0.38 -0.62 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 0.000 4.029 5.072) 6.478 1.057 ( 0.000 1.137 2.389) 2.646 1.191 ( -0.000 -0.403 -2.687) 2.718 1.303 ( 0.000 2.520 3.539) 4.344 1.411 ( -0.000 -2.309 -0.106) 2.312 1.620 ( 0.000 1.237 1.256) 1.763 1.689 ( -0.000 -0.825 -7.178) 7.225 1.783 ( 0.000 3.838 -3.114) 4.943 1.854 ( -0.000 -1.910 4.763) 5.131 2.095 ( 0.000 1.255 -4.461) 4.634 2.264 ( -0.000 -5.093 -1.840) 5.415 2.298 ( -0.000 -0.645 4.880) 4.922 2.323 ( -0.000 -4.550 -3.044) 5.474 2.503 ( 0.000 0.264 0.273) 0.380 2.596 ( 0.000 5.630 4.329) 7.102 2.762 ( -0.000 -7.636 -3.174) 8.269 3.390 ( 0.000 3.152 10.249) 10.723 3.546 ( 0.000 5.020 12.488) 13.459 3.653 ( 0.000 0.638 10.357) 10.377 3.857 ( 0.000 10.494 4.348) 11.359 4.005 ( 0.000 1.277 -0.003) 1.277 4.594 ( 0.000 6.668 1.375) 6.808 5.280 ( 0.000 2.317 -15.990) 16.157 5.895 ( -0.000 -15.411 -14.812) 21.375 6.355 ( 0.000 0.499 21.384) 21.390 7.622 ( -0.000 -7.181 -7.217) 10.181 9.800 ( 0.000 0.346 40.223) 40.225 10.563 ( 0.000 1.284 14.899) 14.954 11.780 ( -0.000 -1.093 43.279) 43.293 12.456 ( 0.000 9.821 -13.208) 16.459 12.855 ( 0.000 0.343 -13.560) 13.564 13.478 ( -0.000 -0.564 4.744) 4.777 14.029 ( 0.000 1.807 -5.050) 5.364 14.288 ( -0.000 -4.278 -10.417) 11.262 16.678 ( -0.000 -5.494 2.280) 5.948 17.052 ( -0.000 -2.985 -5.144) 5.947 ======================= Grid point 177 (63/105) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 89 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 0.000 -0.000 12.614) 12.614 1.035 ( 0.000 -0.000 5.579) 5.579 1.196 ( 0.000 -0.000 5.253) 5.253 1.347 ( 0.000 -0.000 -2.595) 2.595 1.394 ( 0.000 -0.000 -0.271) 0.271 1.667 ( 0.000 -0.000 -0.235) 0.235 1.738 ( -0.000 0.000 -8.381) 8.381 1.759 ( 0.000 -0.000 10.024) 10.024 1.899 ( -0.000 0.000 -2.065) 2.065 2.076 ( 0.000 -0.000 -1.418) 1.418 2.167 ( -0.000 0.000 -1.849) 1.849 2.230 ( 0.000 -0.000 -8.130) 8.130 2.287 ( 0.000 -0.000 5.317) 5.317 2.491 ( 0.000 -0.000 -0.473) 0.473 2.606 ( 0.000 -0.000 -2.844) 2.844 2.716 ( 0.000 -0.000 2.178) 2.178 3.452 ( 0.000 -0.000 14.734) 14.734 3.661 ( 0.000 -0.000 8.430) 8.430 3.694 ( 0.000 -0.000 23.696) 23.696 3.945 ( 0.000 -0.000 3.150) 3.150 4.032 ( 0.000 -0.000 -3.851) 3.851 5.002 ( 0.000 -0.000 -13.408) 13.408 5.329 ( 0.000 -0.000 -15.927) 15.927 5.389 ( 0.000 -0.000 -9.498) 9.498 6.368 ( -0.000 0.000 21.469) 21.469 7.482 ( 0.000 -0.000 -5.187) 5.187 9.806 ( 0.000 -0.000 40.026) 40.026 10.586 ( -0.000 0.000 15.690) 15.690 11.776 ( 0.000 -0.000 43.337) 43.337 12.640 ( -0.000 0.000 -15.302) 15.302 12.851 ( 0.000 -0.000 -13.193) 13.193 13.468 ( 0.000 -0.000 4.595) 4.595 14.117 ( 0.000 -0.000 -7.272) 7.272 14.158 ( 0.000 -0.000 -7.981) 7.981 16.568 ( 0.000 -0.000 3.795) 3.795 16.997 ( 0.000 -0.000 -4.551) 4.551 ======================= Grid point 207 (64/105) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( 0.000 0.000 10.762) 10.762 0.987 ( 0.000 0.000 -12.165) 12.165 1.095 ( 0.000 0.000 14.756) 14.756 1.238 ( 0.000 0.000 0.862) 0.862 1.368 ( 0.000 0.000 3.914) 3.914 1.471 ( 0.000 0.000 -7.299) 7.299 1.825 ( 0.000 0.000 -6.652) 6.652 1.872 ( 0.000 0.000 -7.757) 7.757 2.243 ( 0.000 0.000 7.703) 7.703 2.248 ( 0.000 0.000 2.515) 2.515 2.288 ( 0.000 0.000 0.332) 0.332 2.308 ( 0.000 0.000 1.367) 1.367 2.444 ( 0.000 0.000 3.353) 3.353 2.566 ( 0.000 0.000 -2.585) 2.585 2.675 ( 0.000 0.000 1.511) 1.511 2.770 ( 0.000 0.000 -1.455) 1.455 3.578 ( 0.000 0.000 13.970) 13.970 3.729 ( 0.000 0.000 8.917) 8.917 4.027 ( 0.000 0.000 -6.205) 6.205 4.068 ( 0.000 0.000 2.160) 2.160 4.177 ( 0.000 0.000 21.243) 21.243 4.645 ( 0.000 0.000 9.162) 9.162 5.051 ( 0.000 0.000 -19.060) 19.060 5.371 ( 0.000 0.000 -17.301) 17.301 7.021 ( 0.000 0.000 5.209) 5.209 7.216 ( 0.000 0.000 -3.802) 3.802 10.594 ( 0.000 0.000 33.940) 33.940 10.711 ( 0.000 0.000 11.804) 11.804 11.561 ( 0.000 0.000 -0.400) 0.400 12.404 ( 0.000 0.000 -23.777) 23.777 13.618 ( 0.000 0.000 6.175) 6.175 13.844 ( 0.000 0.000 -2.933) 2.933 13.996 ( 0.000 0.000 5.774) 5.774 14.249 ( 0.000 0.000 -4.612) 4.612 16.592 ( 0.000 0.000 4.715) 4.715 16.807 ( 0.000 0.000 -5.166) 5.166 ======================= Grid point 208 (65/105) ======================= q-point: ( 0.12 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( 11.205 -1.352 7.479) 13.540 0.964 ( 2.226 3.619 -7.863) 8.938 1.042 ( 1.215 5.567 12.281) 13.539 1.271 ( 0.046 -3.680 -0.247) 3.688 1.425 ( 0.621 -3.777 -0.715) 3.893 1.490 ( 2.024 -1.098 -6.723) 7.107 1.761 ( -0.843 2.866 -2.395) 3.828 1.952 ( -1.313 -5.789 -6.986) 9.168 2.129 ( -4.834 6.893 2.738) 8.853 2.187 ( -4.919 4.722 -0.203) 6.822 2.245 ( 1.789 2.736 5.990) 6.824 2.301 ( 3.656 6.172 0.640) 7.202 2.471 ( -2.145 -3.115 3.093) 4.886 2.551 ( -3.861 -1.340 -0.685) 4.144 2.661 ( 1.059 1.627 2.252) 2.974 2.801 ( -1.655 -3.308 -2.637) 4.542 3.577 ( 0.185 0.520 14.298) 14.308 3.678 ( 2.940 7.113 7.817) 10.970 4.003 ( 1.233 8.477 -0.998) 8.624 4.019 ( -0.361 1.205 -5.208) 5.358 4.162 ( -0.812 1.417 19.211) 19.280 4.672 ( 0.557 -3.495 14.183) 14.618 5.020 ( -0.629 3.085 -19.298) 19.554 5.465 ( -0.737 -10.652 -18.009) 20.936 6.936 ( -1.387 5.736 10.269) 11.844 7.311 ( -1.049 -8.473 -8.048) 11.733 10.595 ( 0.108 -0.003 33.807) 33.807 10.725 ( 1.430 -0.677 12.163) 12.265 11.611 ( 4.440 -2.826 -0.695) 5.309 12.414 ( 0.886 -0.502 -23.395) 23.417 13.587 ( -0.990 6.069 8.880) 10.801 13.748 ( -5.231 11.983 12.063) 17.789 13.884 ( -0.082 1.514 -2.963) 3.328 14.261 ( -3.245 -0.787 -9.297) 9.878 16.668 ( -0.138 -7.930 2.086) 8.201 16.824 ( 0.432 -1.727 -4.517) 4.855 ======================= Grid point 209 (66/105) ======================= q-point: ( 0.25 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( 9.629 2.707 3.669) 10.654 0.939 ( 3.482 5.022 -1.757) 6.359 1.012 ( 6.306 -0.453 5.307) 8.254 1.335 ( -0.218 -3.331 -2.017) 3.900 1.444 ( 0.592 1.616 -6.527) 6.750 1.549 ( 3.947 -1.429 -6.525) 7.759 1.740 ( -2.141 -1.265 4.107) 4.801 1.927 ( -4.663 4.070 -2.514) 6.681 1.975 ( -4.426 5.017 1.576) 6.873 2.126 ( 0.623 1.408 -3.450) 3.778 2.191 ( -1.104 2.571 1.862) 3.361 2.236 ( -1.301 2.081 -0.118) 2.457 2.482 ( -2.315 -2.361 5.653) 6.549 2.536 ( -1.593 0.311 0.881) 1.847 2.646 ( 0.559 1.064 2.213) 2.519 2.817 ( -2.692 -1.683 -3.712) 4.885 3.542 ( 0.503 4.350 11.749) 12.539 3.618 ( 2.845 3.357 8.955) 9.978 3.837 ( 2.269 13.095 -3.626) 13.776 3.976 ( -1.112 3.431 -1.350) 3.851 4.126 ( -1.800 0.570 14.850) 14.970 4.762 ( 0.156 -6.022 18.025) 19.005 4.954 ( -0.399 3.817 -18.502) 18.895 5.646 ( -0.181 -11.111 -19.142) 22.134 6.853 ( -0.654 2.885 15.366) 15.648 7.414 ( -2.667 -6.425 -11.671) 13.587 10.597 ( 0.164 -0.044 33.765) 33.766 10.758 ( 1.949 -0.899 12.823) 13.001 11.738 ( 6.815 -4.660 -1.818) 8.454 12.437 ( 1.319 -0.768 -22.406) 22.458 13.276 ( -6.941 19.392 26.946) 33.916 13.637 ( -1.585 0.877 6.514) 6.761 13.894 ( 0.986 -0.708 -4.881) 5.029 14.198 ( -4.624 2.331 -13.953) 14.883 16.791 ( -1.084 -6.960 -0.735) 7.082 16.866 ( 0.409 -2.756 -3.516) 4.487 ======================= Grid point 210 (67/105) ======================= q-point: ( 0.38 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 5.490 3.463 2.240) 6.866 0.884 ( 0.838 3.865 -0.667) 4.011 1.150 ( 7.561 -2.909 -3.390) 8.782 1.350 ( 0.200 0.425 -7.441) 7.456 1.433 ( 1.278 0.145 1.731) 2.156 1.597 ( 1.682 1.259 -4.968) 5.394 1.713 ( -2.467 0.437 0.182) 2.512 1.837 ( -0.941 0.403 -4.327) 4.447 1.896 ( -3.302 1.127 3.208) 4.740 2.033 ( -0.545 6.957 -1.456) 7.128 2.178 ( -1.892 -1.495 0.722) 2.517 2.237 ( -1.851 -2.978 -1.435) 3.789 2.465 ( -2.076 2.482 5.330) 6.235 2.527 ( -0.211 -1.234 3.994) 4.186 2.656 ( 2.414 -0.463 -0.116) 2.461 2.801 ( -2.783 -0.356 -4.472) 5.280 3.489 ( 1.025 2.437 8.714) 9.106 3.609 ( 0.895 1.020 11.285) 11.366 3.666 ( 0.948 9.232 -2.479) 9.606 3.896 ( -0.925 4.043 2.829) 5.020 4.111 ( -1.084 -0.480 10.040) 10.110 4.828 ( -0.537 -1.362 2.290) 2.718 4.917 ( 0.460 -0.006 -1.469) 1.539 5.792 ( 0.156 -6.365 -19.884) 20.878 6.822 ( -0.062 0.848 17.444) 17.465 7.462 ( -2.235 -3.111 -12.717) 13.282 10.599 ( 0.106 -0.038 33.907) 33.907 10.790 ( 1.347 -0.612 13.382) 13.464 11.888 ( 5.756 -4.380 -4.536) 8.537 12.462 ( 0.951 -0.574 -21.205) 21.234 12.939 ( -5.496 12.263 34.894) 37.392 13.614 ( -0.853 0.553 4.826) 4.932 13.918 ( 1.102 -0.687 -5.031) 5.196 14.113 ( -3.429 1.976 -16.368) 16.840 16.857 ( -0.544 -2.614 -0.828) 2.795 16.913 ( -0.356 -2.572 -3.371) 4.255 ======================= Grid point 211 (68/105) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( 0.000 -0.000 0.362) 0.362 0.850 ( 0.000 -0.000 -1.413) 1.413 1.207 ( 0.000 -0.000 -4.325) 4.325 1.351 ( 0.000 -0.000 -8.812) 8.812 1.503 ( -0.000 0.000 -0.959) 0.959 1.513 ( 0.000 -0.000 0.857) 0.857 1.718 ( 0.000 0.000 -0.565) 0.565 1.836 ( 0.000 0.000 1.320) 1.320 1.898 ( 0.000 -0.000 -5.455) 5.455 1.928 ( 0.000 -0.000 -2.621) 2.621 2.214 ( -0.000 0.000 2.874) 2.874 2.228 ( 0.000 -0.000 -0.247) 0.247 2.425 ( 0.000 -0.000 5.239) 5.239 2.534 ( 0.000 -0.000 4.422) 4.422 2.686 ( -0.000 -0.000 -1.597) 1.597 2.783 ( 0.000 -0.000 -4.908) 4.908 3.484 ( 0.000 -0.000 8.655) 8.655 3.577 ( 0.000 -0.000 -0.499) 0.499 3.614 ( 0.000 -0.000 10.654) 10.654 3.854 ( 0.000 -0.000 3.587) 3.587 4.110 ( 0.000 -0.000 8.652) 8.652 4.825 ( 0.000 -0.000 -11.640) 11.640 4.930 ( 0.000 -0.000 12.659) 12.659 5.846 ( 0.000 -0.000 -20.123) 20.123 6.816 ( 0.000 -0.000 17.865) 17.865 7.474 ( 0.000 -0.000 -12.792) 12.792 10.600 ( 0.000 -0.000 33.996) 33.996 10.803 ( 0.000 -0.000 13.603) 13.603 11.966 ( 0.000 -0.000 -7.235) 7.235 12.472 ( 0.000 -0.000 -20.422) 20.422 12.800 ( 0.000 -0.000 38.492) 38.492 13.603 ( 0.000 -0.000 4.020) 4.020 13.932 ( 0.000 -0.000 -4.779) 4.779 14.075 ( 0.000 -0.000 -17.199) 17.199 16.874 ( 0.000 -0.000 -0.591) 0.591 16.933 ( -0.000 -0.000 -3.339) 3.339 ======================= Grid point 217 (69/105) ======================= q-point: ( 0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( 16.761 -0.000 3.594) 17.142 1.025 ( 2.987 -0.000 -4.809) 5.661 1.129 ( 2.974 -0.000 8.766) 9.257 1.232 ( 0.045 -0.000 4.347) 4.347 1.393 ( 2.131 -0.000 2.158) 3.033 1.509 ( 3.147 -0.000 -5.973) 6.751 1.812 ( -0.934 0.000 -6.091) 6.163 1.856 ( -1.496 0.000 -7.695) 7.839 2.121 ( -7.480 0.000 2.202) 7.797 2.144 ( -7.425 0.000 -0.377) 7.434 2.306 ( 0.123 -0.000 7.057) 7.058 2.357 ( -3.690 0.000 1.666) 4.049 2.447 ( 3.104 -0.000 1.629) 3.505 2.460 ( -6.451 0.000 0.158) 6.453 2.695 ( 0.770 -0.000 -0.166) 0.788 2.742 ( -1.770 0.000 -0.831) 1.955 3.590 ( 1.065 -0.000 13.084) 13.127 3.795 ( 5.179 -0.000 8.581) 10.022 4.015 ( -1.040 0.000 -6.088) 6.176 4.072 ( -0.269 0.000 10.763) 10.766 4.178 ( 0.252 -0.000 14.912) 14.914 4.671 ( 2.135 -0.000 5.934) 6.307 5.034 ( -1.475 0.000 -19.376) 19.432 5.341 ( -2.580 0.000 -16.623) 16.822 6.959 ( -4.816 0.000 7.948) 9.293 7.227 ( 1.049 -0.000 -4.903) 5.014 10.596 ( 0.122 -0.000 33.631) 33.632 10.744 ( 2.801 -0.000 12.338) 12.651 11.660 ( 8.279 -0.000 0.120) 8.280 12.424 ( 1.678 -0.000 -22.910) 22.971 13.614 ( -0.438 0.000 6.163) 6.179 13.762 ( -13.051 0.000 7.891) 15.251 13.906 ( -1.367 0.000 -1.666) 2.155 14.192 ( -4.808 0.000 -6.317) 7.939 16.601 ( 0.788 -0.000 4.773) 4.838 16.817 ( 0.955 -0.000 -5.192) 5.279 ======================= Grid point 218 (70/105) ======================= q-point: ( 0.25 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( 10.473 4.040 1.797) 11.368 1.054 ( 5.192 1.957 1.366) 5.715 1.111 ( 5.739 3.650 1.819) 7.041 1.281 ( 1.576 -3.539 4.161) 5.685 1.460 ( 2.659 -1.951 -1.136) 3.488 1.559 ( 3.425 -1.880 -3.532) 5.267 1.735 ( -1.015 3.352 -2.690) 4.416 1.897 ( -3.506 -2.134 -6.011) 7.279 1.977 ( -8.856 4.479 1.202) 9.996 2.077 ( -4.059 -1.379 -3.531) 5.553 2.230 ( -5.379 3.337 3.210) 7.097 2.262 ( -6.918 3.480 -0.505) 7.761 2.438 ( 1.074 -1.530 6.785) 7.038 2.515 ( 1.910 -2.327 1.955) 3.590 2.671 ( -0.276 1.970 0.465) 2.043 2.754 ( -2.203 -2.376 -2.403) 4.034 3.593 ( 1.185 1.418 12.962) 13.093 3.770 ( 4.466 8.471 7.452) 12.134 3.993 ( -1.402 1.323 -4.080) 4.512 4.041 ( 0.962 4.860 6.727) 8.355 4.137 ( -1.157 4.478 12.655) 13.473 4.692 ( 1.101 -1.824 10.639) 10.850 4.996 ( -1.483 2.366 -19.393) 19.593 5.432 ( -2.188 -12.629 -17.251) 21.492 6.879 ( -3.395 2.425 12.286) 12.975 7.293 ( 0.077 -5.421 -7.759) 9.466 10.598 ( 0.094 -0.032 33.547) 33.547 10.780 ( 3.223 -0.097 12.933) 13.329 11.780 ( 9.979 -1.834 0.094) 10.147 12.448 ( 1.975 -0.260 -21.855) 21.945 13.442 ( -14.865 13.928 18.578) 27.570 13.620 ( -2.331 -0.307 6.317) 6.741 13.903 ( 1.549 0.285 -4.811) 5.062 14.146 ( -6.330 -0.811 -10.718) 12.474 16.666 ( 0.072 -6.046 3.178) 6.830 16.843 ( 1.270 -1.529 -4.737) 5.138 ======================= Grid point 219 (71/105) ======================= q-point: ( 0.38 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( 5.033 6.124 5.047) 9.397 1.006 ( 3.171 6.969 0.153) 7.658 1.191 ( 4.279 -1.007 -3.688) 5.738 1.354 ( 2.888 -1.531 -1.720) 3.694 1.465 ( 1.791 1.784 0.258) 2.541 1.630 ( 1.628 -0.581 -4.118) 4.466 1.691 ( -2.381 1.102 0.455) 2.663 1.816 ( -6.251 1.570 1.729) 6.673 1.863 ( -2.572 0.449 -2.869) 3.880 2.071 ( -5.922 1.964 -5.125) 8.074 2.142 ( -1.529 -1.494 -0.132) 2.142 2.179 ( -1.888 -1.478 -1.294) 2.724 2.472 ( 0.505 -0.001 8.465) 8.480 2.549 ( 2.528 1.117 3.280) 4.289 2.652 ( -0.186 -0.639 0.323) 0.740 2.759 ( -2.447 -1.830 -4.264) 5.245 3.566 ( 1.474 3.747 13.137) 13.740 3.674 ( 1.919 6.416 6.136) 9.083 3.878 ( 1.117 14.013 -2.318) 14.247 3.944 ( -1.659 3.670 0.089) 4.029 4.085 ( -1.584 -0.553 13.344) 13.449 4.766 ( 0.263 -5.243 14.677) 15.587 4.938 ( -1.048 2.565 -16.943) 17.168 5.628 ( -1.624 -12.551 -18.769) 22.637 6.825 ( -1.726 0.780 15.946) 16.058 7.379 ( 0.041 -4.988 -10.405) 11.538 10.599 ( -0.006 -0.047 33.706) 33.706 10.811 ( 2.558 0.377 13.506) 13.751 11.920 ( 8.834 -1.830 -1.817) 9.203 12.471 ( 1.533 -0.078 -20.683) 20.740 13.056 ( -12.131 13.011 28.475) 33.575 13.605 ( -1.299 -0.063 4.970) 5.137 13.919 ( 0.917 -0.316 -5.114) 5.205 14.086 ( -4.491 0.073 -14.769) 15.437 16.762 ( -1.201 -6.032 1.441) 6.317 16.889 ( 1.515 -2.070 -4.114) 4.848 ======================= Grid point 220 (72/105) ======================= q-point: ( 0.50 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( 0.763 7.032 2.417) 7.475 0.924 ( 2.797 6.154 -1.154) 6.857 1.199 ( -1.885 0.468 -2.409) 3.094 1.361 ( -0.096 1.212 -7.778) 7.872 1.507 ( -1.897 1.538 -0.177) 2.449 1.530 ( -0.104 1.702 -1.146) 2.054 1.713 ( -0.062 -1.497 1.189) 1.913 1.768 ( -3.621 -2.610 1.583) 4.736 1.873 ( 0.206 -2.322 -3.615) 4.301 1.953 ( -3.714 4.237 -6.017) 8.243 2.194 ( 3.159 -3.883 0.729) 5.059 2.237 ( 2.109 -2.215 -0.886) 3.184 2.435 ( -0.895 2.328 6.358) 6.829 2.561 ( 2.372 0.952 3.887) 4.652 2.654 ( -2.741 -0.513 -0.187) 2.795 2.785 ( 1.394 -2.280 -4.547) 5.274 3.520 ( 1.674 3.425 9.450) 10.190 3.618 ( -0.079 2.354 9.546) 9.832 3.674 ( -0.098 10.054 -1.848) 10.222 3.869 ( -1.566 2.806 3.944) 5.088 4.095 ( -0.330 -1.505 9.191) 9.319 4.826 ( 0.365 -1.019 -1.136) 1.569 4.910 ( -1.032 -0.898 1.081) 1.744 5.774 ( -1.669 -7.430 -19.805) 21.219 6.807 ( -1.051 -0.190 18.151) 18.183 7.454 ( 1.420 -3.261 -12.318) 12.821 10.599 ( -0.120 -0.041 33.896) 33.896 10.821 ( 1.228 1.133 13.786) 13.887 12.001 ( 3.848 1.686 -6.179) 7.472 12.480 ( 0.618 0.476 -19.973) 19.988 12.806 ( -5.841 4.262 36.231) 36.946 13.596 ( -0.681 -0.380 3.782) 3.862 13.925 ( -0.846 -0.210 -5.356) 5.426 14.064 ( -0.407 -0.989 -16.091) 16.127 16.827 ( -1.481 -3.748 0.909) 4.131 16.937 ( 1.793 -1.383 -4.205) 4.776 ======================= Grid point 221 (73/105) ======================= q-point: (-0.38 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( -4.091 4.487 2.405) 6.531 0.885 ( 2.137 2.690 -2.086) 4.019 1.129 ( -6.244 3.771 -2.529) 7.720 1.340 ( -0.254 0.097 -8.813) 8.817 1.419 ( -1.772 0.177 1.431) 2.284 1.570 ( -0.569 -0.303 -4.201) 4.250 1.730 ( 2.832 -1.133 0.778) 3.148 1.807 ( -3.905 -3.916 -1.393) 5.703 1.872 ( -0.402 -1.449 -1.190) 1.918 1.931 ( -0.865 -2.707 -2.592) 3.846 2.253 ( 3.830 3.157 2.082) 5.382 2.295 ( 4.613 -0.725 -0.379) 4.685 2.437 ( 0.971 -3.005 2.475) 4.013 2.552 ( -2.055 0.976 0.377) 2.306 2.628 ( -0.762 0.123 3.782) 3.860 2.836 ( 2.733 -0.588 -4.315) 5.142 3.487 ( 0.232 2.478 5.213) 5.776 3.573 ( -0.267 -0.234 -0.603) 0.700 3.604 ( -0.772 0.663 13.584) 13.622 3.845 ( -0.627 -1.971 4.085) 4.579 4.118 ( 0.544 -0.927 8.467) 8.535 4.835 ( 0.842 -0.382 -12.942) 12.975 4.913 ( -1.320 -0.107 13.691) 13.755 5.826 ( -1.401 -1.018 -20.272) 20.346 6.804 ( -0.727 -0.655 19.420) 19.445 7.511 ( 2.581 -0.714 -14.029) 14.283 10.598 ( -0.181 -0.014 33.933) 33.934 10.803 ( -0.049 1.760 13.664) 13.777 11.935 ( -2.124 6.686 -6.526) 9.581 12.469 ( -0.230 1.091 -20.938) 20.968 12.808 ( 0.546 -7.542 38.316) 39.056 13.605 ( 0.136 -1.086 4.014) 4.160 13.913 ( -1.157 0.149 -5.546) 5.667 14.103 ( 1.783 -2.557 -16.209) 16.506 16.854 ( -0.997 -1.437 0.596) 1.848 16.965 ( 1.846 0.826 -4.852) 5.257 ======================= Grid point 222 (74/105) ======================= q-point: (-0.25 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( -4.581 -0.686 3.785) 5.982 0.867 ( -1.014 0.431 -2.647) 2.867 0.988 ( -4.007 3.567 4.063) 6.730 1.370 ( 1.624 -1.200 -8.361) 8.601 1.409 ( -1.549 -0.498 -4.992) 5.251 1.535 ( -2.145 1.697 -5.876) 6.481 1.783 ( 3.158 -0.397 3.313) 4.595 1.872 ( 0.837 -6.109 1.060) 6.256 1.920 ( 0.124 -4.565 0.004) 4.567 1.985 ( -3.073 -7.137 -0.544) 7.790 2.226 ( 1.222 3.194 0.674) 3.486 2.305 ( 3.159 5.263 -1.899) 6.425 2.509 ( 0.302 -1.892 1.220) 2.272 2.523 ( -0.585 -2.614 -0.084) 2.680 2.633 ( 0.875 0.025 6.455) 6.514 2.862 ( 1.930 0.550 -3.918) 4.402 3.475 ( -0.286 -1.826 3.809) 4.234 3.585 ( -0.843 0.343 16.214) 16.240 3.639 ( -1.029 -8.083 -2.988) 8.679 3.910 ( 0.341 -5.287 2.497) 5.857 4.135 ( 0.765 -0.357 10.460) 10.494 4.846 ( 0.905 3.075 14.294) 14.649 4.896 ( -1.076 -2.206 -13.146) 13.373 5.779 ( -0.612 5.358 -20.194) 20.902 6.816 ( -0.286 -1.680 19.137) 19.213 7.522 ( 2.079 2.936 -14.840) 15.270 10.596 ( -0.145 0.025 33.839) 33.839 10.768 ( -0.571 1.910 13.216) 13.365 11.783 ( -2.909 7.467 -3.822) 8.878 12.444 ( -0.512 1.309 -22.218) 22.262 13.025 ( 2.034 -16.434 34.557) 38.320 13.630 ( 0.492 -1.370 5.615) 5.801 13.897 ( -0.574 0.588 -5.243) 5.307 14.178 ( 1.826 -3.946 -15.895) 16.479 16.852 ( -0.356 0.903 -0.304) 1.017 16.942 ( 1.137 4.248 -5.140) 6.765 ======================= Grid point 223 (75/105) ======================= q-point: (-0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( 0.000 2.142 6.763) 7.094 0.882 ( -0.000 -3.871 -5.830) 6.998 0.965 ( -0.000 -2.486 10.747) 11.031 1.337 ( 0.000 4.260 -2.776) 5.085 1.442 ( -0.000 -1.931 -9.752) 9.942 1.496 ( 0.000 1.322 -6.817) 6.944 1.770 ( 0.000 2.658 5.867) 6.440 2.009 ( -0.000 -9.444 2.665) 9.812 2.015 ( -0.000 -1.706 -3.816) 4.180 2.091 ( -0.000 -9.270 -0.786) 9.303 2.197 ( 0.000 0.142 1.969) 1.974 2.241 ( 0.000 2.048 0.170) 2.055 2.520 ( 0.000 0.825 1.644) 1.839 2.570 ( -0.000 -1.622 -0.811) 1.813 2.638 ( -0.000 -0.305 5.884) 5.892 2.855 ( 0.000 1.881 -3.658) 4.113 3.543 ( -0.000 -6.439 5.178) 8.263 3.576 ( 0.000 0.057 15.881) 15.881 3.805 ( -0.000 -12.574 -4.162) 13.245 3.989 ( -0.000 -3.436 -1.793) 3.876 4.149 ( -0.000 -0.891 15.400) 15.426 4.760 ( 0.000 6.525 20.208) 21.235 4.957 ( -0.000 -4.598 -19.956) 20.479 5.646 ( 0.000 10.272 -19.443) 21.990 6.859 ( -0.000 -3.914 15.984) 16.456 7.453 ( 0.000 7.043 -13.071) 14.848 10.594 ( 0.000 0.019 33.789) 33.789 10.736 ( 0.000 1.482 12.618) 12.704 11.656 ( 0.000 5.682 -1.968) 6.013 12.421 ( 0.000 1.020 -23.127) 23.149 13.351 ( -0.000 -20.770 25.837) 33.151 13.660 ( -0.000 -2.292 7.895) 8.221 13.883 ( 0.000 0.640 -4.890) 4.932 14.254 ( -0.000 -3.411 -13.666) 14.085 16.802 ( 0.000 6.236 -1.414) 6.394 16.866 ( 0.000 4.219 -3.879) 5.731 ======================= Grid point 226 (76/105) ======================= q-point: ( 0.25 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( 6.870 -0.000 -1.360) 7.003 1.102 ( 3.713 -0.000 2.463) 4.455 1.207 ( 3.434 -0.000 3.898) 5.195 1.271 ( 2.783 -0.000 6.073) 6.680 1.493 ( 8.254 -0.000 1.458) 8.382 1.572 ( 1.017 -0.000 -1.696) 1.978 1.796 ( -0.235 0.000 -4.412) 4.418 1.808 ( -2.517 0.000 -7.536) 7.945 1.908 ( -11.353 0.000 -0.439) 11.361 2.016 ( -2.605 0.000 -4.110) 4.866 2.166 ( -8.600 0.000 2.974) 9.100 2.206 ( -8.167 0.000 -0.741) 8.201 2.444 ( 2.415 -0.000 7.863) 8.225 2.519 ( 2.092 -0.000 1.794) 2.756 2.684 ( -2.027 0.000 -1.473) 2.506 2.714 ( -0.583 0.000 -0.453) 0.738 3.621 ( 1.522 -0.000 10.953) 11.058 3.915 ( 4.757 -0.000 7.022) 8.481 3.987 ( -1.085 0.000 -5.122) 5.236 4.048 ( -1.553 0.000 19.588) 19.650 4.173 ( -1.163 0.000 11.081) 11.142 4.727 ( 2.613 -0.000 -0.382) 2.641 4.995 ( -1.823 0.000 -20.031) 20.113 5.266 ( -3.863 0.000 -15.102) 15.588 6.852 ( -4.114 0.000 13.076) 13.708 7.264 ( 2.163 -0.000 -7.083) 7.406 10.598 ( 0.043 -0.000 33.485) 33.485 10.819 ( 3.566 -0.000 13.372) 13.839 11.887 ( 11.487 -0.000 1.204) 11.550 12.469 ( 2.147 -0.000 -20.774) 20.885 13.350 ( -21.064 0.000 17.765) 27.555 13.598 ( -1.026 0.000 5.609) 5.702 13.929 ( 1.932 -0.000 -6.032) 6.334 14.063 ( -6.111 0.000 -9.796) 11.546 16.624 ( 1.209 -0.000 4.914) 5.061 16.846 ( 1.509 -0.000 -5.332) 5.541 ======================= Grid point 227 (77/105) ======================= q-point: ( 0.38 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( 4.170 5.639 5.489) 8.906 1.136 ( 2.033 3.944 1.262) 4.613 1.203 ( 1.388 0.318 1.025) 1.755 1.350 ( 2.083 -3.833 2.003) 4.800 1.523 ( 0.221 3.170 -0.693) 3.252 1.606 ( -0.670 -1.431 -0.886) 1.812 1.719 ( -3.417 4.474 -4.868) 7.442 1.784 ( -1.179 1.045 3.504) 3.842 1.836 ( -1.919 -1.211 -5.567) 6.012 2.026 ( -1.631 -0.440 -5.518) 5.771 2.093 ( -1.872 -2.003 -0.127) 2.744 2.126 ( -4.935 -0.882 -1.989) 5.393 2.478 ( 1.384 -0.646 8.991) 9.119 2.553 ( -0.032 -2.176 2.890) 3.617 2.659 ( -1.002 -0.263 -1.537) 1.853 2.703 ( -1.727 0.277 -1.899) 2.582 3.623 ( 1.333 1.675 10.751) 10.962 3.849 ( 2.507 10.402 7.077) 12.828 3.959 ( -1.550 1.668 -2.042) 3.058 4.041 ( -0.622 0.215 15.541) 15.554 4.115 ( -0.929 7.349 5.167) 9.032 4.715 ( 0.969 0.222 6.906) 6.977 4.962 ( -1.447 1.822 -19.889) 20.024 5.374 ( -2.763 -14.436 -16.400) 22.023 6.811 ( -2.315 0.339 15.839) 16.011 7.319 ( 1.899 -3.467 -8.829) 9.673 10.598 ( -0.028 0.005 33.657) 33.657 10.851 ( 2.894 0.588 13.825) 14.137 12.017 ( 10.914 -0.030 0.230) 10.916 12.491 ( 1.693 0.149 -19.637) 19.710 13.057 ( -17.861 7.120 23.727) 30.540 13.587 ( -1.319 -0.231 4.565) 4.758 13.934 ( 0.493 1.170 -6.378) 6.503 14.023 ( -3.686 -1.854 -12.457) 13.122 16.672 ( 0.472 -3.992 4.171) 5.793 16.875 ( 1.483 -1.520 -5.175) 5.593 ======================= Grid point 228 (78/105) ======================= q-point: ( 0.50 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( 1.580 8.112 5.425) 9.886 1.067 ( 2.081 6.809 0.145) 7.121 1.191 ( -1.362 1.318 1.470) 2.398 1.380 ( -0.643 0.993 -5.391) 5.519 1.490 ( -5.376 0.376 1.460) 5.583 1.547 ( -0.688 0.719 -0.924) 1.358 1.650 ( -2.475 -0.425 -0.797) 2.635 1.767 ( 0.533 2.451 1.344) 2.846 1.835 ( -2.040 -1.049 -4.957) 5.462 1.979 ( -1.054 2.217 -6.542) 6.988 2.161 ( 4.003 -4.829 -0.612) 6.302 2.199 ( 3.443 -5.626 -2.090) 6.919 2.465 ( -1.484 2.138 6.922) 7.395 2.567 ( -2.256 -0.951 2.223) 3.307 2.656 ( 0.794 2.254 1.440) 2.790 2.720 ( -0.498 -5.779 -3.054) 6.555 3.600 ( 1.440 2.794 12.048) 12.451 3.701 ( 0.560 8.905 5.348) 10.403 3.886 ( -0.179 11.175 0.677) 11.197 3.909 ( -1.290 7.294 0.238) 7.411 4.060 ( -0.722 -1.817 11.794) 11.955 4.774 ( 0.392 -5.042 14.470) 15.328 4.912 ( -1.119 2.285 -18.589) 18.763 5.582 ( -2.122 -13.204 -18.414) 22.758 6.792 ( -1.070 -0.160 18.366) 18.398 7.406 ( 1.717 -4.554 -11.091) 12.112 10.597 ( -0.096 0.020 33.853) 33.853 10.860 ( 1.636 1.510 14.086) 14.261 12.101 ( 7.055 3.003 -4.674) 8.980 12.499 ( 0.934 0.647 -18.886) 18.920 12.791 ( -10.666 4.613 32.380) 34.403 13.579 ( -1.010 -0.498 3.111) 3.309 13.913 ( -1.300 0.369 -6.958) 7.088 14.036 ( -0.182 -1.976 -13.476) 13.622 16.744 ( -0.440 -4.552 3.172) 5.566 16.923 ( 1.341 -2.286 -5.111) 5.758 ======================= Grid point 229 (79/105) ======================= q-point: (-0.38 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( -1.535 11.204 3.890) 11.959 0.986 ( 2.308 5.713 -1.786) 6.415 1.131 ( -3.197 3.234 -0.477) 4.572 1.355 ( 0.267 1.531 -5.985) 6.184 1.404 ( -2.868 1.172 1.333) 3.373 1.572 ( 0.988 0.020 -3.837) 3.962 1.663 ( -3.175 -5.567 0.740) 6.452 1.751 ( 0.867 0.004 2.093) 2.266 1.831 ( -1.618 -1.520 -4.700) 5.198 1.939 ( 0.033 2.242 -6.059) 6.461 2.300 ( 5.118 -4.692 0.058) 6.943 2.325 ( 4.971 -3.097 -0.633) 5.891 2.404 ( -2.319 1.353 3.622) 4.508 2.523 ( -4.675 1.538 -0.899) 5.003 2.644 ( 1.067 0.508 5.116) 5.250 2.817 ( 0.946 -4.560 -3.120) 5.605 3.558 ( 1.567 5.124 5.274) 7.518 3.606 ( -0.839 1.652 12.320) 12.458 3.670 ( -0.112 11.060 -1.612) 11.177 3.836 ( -1.033 2.177 5.545) 6.046 4.093 ( 0.025 -2.320 8.398) 8.713 4.844 ( 1.251 -1.134 -0.346) 1.724 4.878 ( -1.673 -0.987 -0.602) 2.034 5.736 ( -1.240 -7.929 -19.714) 21.285 6.788 ( -0.468 -0.427 20.227) 20.236 7.494 ( 1.366 -3.849 -13.451) 14.058 10.596 ( -0.098 0.014 33.917) 33.917 10.840 ( 0.461 2.282 14.051) 14.243 12.051 ( 0.884 8.055 -7.964) 11.362 12.490 ( 0.269 1.303 -20.003) 20.047 12.710 ( -2.392 -3.427 38.733) 38.958 13.585 ( -0.299 -1.172 2.744) 2.999 13.900 ( -0.781 -0.204 -6.459) 6.509 14.075 ( 0.601 -2.437 -14.546) 14.761 16.805 ( -0.489 -3.430 2.395) 4.212 16.971 ( 0.934 -1.723 -5.522) 5.860 ======================= Grid point 230 (80/105) ======================= q-point: (-0.25 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.647 ( 0.000 6.332 4.301) 7.654 0.917 ( 0.000 4.720 -3.753) 6.030 1.036 ( 0.000 5.019 1.375) 5.204 1.349 ( -0.000 -1.005 -11.238) 11.283 1.392 ( -0.000 -0.762 1.224) 1.442 1.558 ( 0.000 1.920 -5.107) 5.456 1.751 ( -0.000 -6.625 0.835) 6.678 1.788 ( -0.000 -3.271 2.840) 4.332 1.850 ( -0.000 -2.320 -1.908) 3.004 1.915 ( -0.000 -0.158 -3.721) 3.724 2.304 ( 0.000 4.817 2.218) 5.304 2.425 ( 0.000 5.218 -1.935) 5.565 2.428 ( -0.000 -5.470 0.243) 5.475 2.456 ( -0.000 -5.019 -0.913) 5.101 2.647 ( 0.000 0.292 7.152) 7.158 2.870 ( -0.000 -1.227 -3.808) 4.000 3.490 ( 0.000 3.533 0.616) 3.586 3.569 ( 0.000 0.566 -1.241) 1.364 3.592 ( 0.000 0.681 18.133) 18.146 3.836 ( -0.000 -3.061 4.601) 5.526 4.125 ( -0.000 -1.396 8.280) 8.397 4.852 ( -0.000 -0.837 -21.314) 21.330 4.890 ( 0.000 0.178 21.799) 21.800 5.806 ( -0.000 -1.443 -20.361) 20.413 6.795 ( -0.000 -0.765 20.807) 20.822 7.546 ( -0.000 -1.217 -15.167) 15.216 10.595 ( 0.000 0.013 33.872) 33.872 10.802 ( 0.000 2.467 13.727) 13.947 11.906 ( 0.000 9.129 -5.898) 10.868 12.466 ( 0.000 1.604 -21.381) 21.441 12.816 ( -0.000 -10.307 38.153) 39.520 13.607 ( -0.000 -1.607 3.998) 4.309 13.898 ( 0.000 0.020 -5.727) 5.727 14.126 ( -0.000 -3.386 -15.794) 16.153 16.843 ( -0.000 -1.558 1.328) 2.047 16.988 ( 0.000 0.645 -5.915) 5.950 ======================= Grid point 235 (81/105) ======================= q-point: ( 0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( 1.908 -0.000 5.282) 5.616 1.164 ( 0.887 -0.000 2.614) 2.761 1.265 ( 1.926 -0.000 6.676) 6.948 1.292 ( -0.187 0.000 2.126) 2.134 1.539 ( -8.730 0.000 -1.639) 8.883 1.552 ( -0.244 0.000 -2.546) 2.558 1.743 ( -4.314 0.000 -5.621) 7.086 1.769 ( 1.087 -0.000 -2.835) 3.036 1.853 ( 4.219 -0.000 0.577) 4.258 2.040 ( -0.467 0.000 -4.657) 4.680 2.051 ( 0.440 -0.000 -0.406) 0.599 2.059 ( -0.289 0.000 -3.466) 3.478 2.485 ( 0.408 -0.000 9.872) 9.881 2.518 ( -1.862 0.000 1.210) 2.220 2.609 ( -3.966 0.000 -2.481) 4.678 2.719 ( 0.737 -0.000 -0.975) 1.222 3.650 ( 1.031 -0.000 8.768) 8.828 3.948 ( -0.713 0.000 -4.728) 4.781 4.013 ( 2.284 -0.000 5.765) 6.201 4.020 ( -0.792 0.000 21.814) 21.828 4.130 ( -2.272 0.000 12.573) 12.777 4.773 ( 1.423 -0.000 -3.980) 4.227 4.962 ( -1.070 0.000 -20.544) 20.572 5.188 ( -2.771 0.000 -13.594) 13.874 6.791 ( -1.473 0.000 16.773) 16.838 7.312 ( 1.910 -0.000 -8.700) 8.907 10.598 ( -0.033 0.000 33.812) 33.812 10.886 ( 2.278 -0.000 14.127) 14.310 12.145 ( 11.540 -0.000 -0.344) 11.545 12.509 ( 1.310 -0.000 -18.611) 18.657 12.907 ( -17.921 0.000 24.979) 30.743 13.571 ( -1.221 0.000 3.533) 3.738 13.952 ( -3.589 0.000 -11.604) 12.147 13.969 ( 1.491 -0.000 -7.703) 7.846 16.649 ( 0.920 -0.000 5.056) 5.140 16.877 ( 1.152 -0.000 -5.517) 5.636 ======================= Grid point 236 (82/105) ======================= q-point: ( 0.50 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( -0.451 5.521 7.371) 9.221 1.158 ( 1.439 2.091 3.687) 4.476 1.231 ( 1.034 3.429 2.914) 4.618 1.351 ( -0.686 -3.404 -0.497) 3.508 1.429 ( -6.087 1.218 1.707) 6.438 1.562 ( 2.241 0.788 -2.486) 3.439 1.653 ( -3.693 2.872 -3.823) 6.041 1.797 ( -0.605 -0.983 -5.381) 5.503 1.828 ( -0.382 3.925 0.498) 3.974 1.999 ( -0.970 1.287 -6.375) 6.576 2.128 ( 4.024 -4.585 -0.875) 6.163 2.153 ( 4.413 -5.004 -2.247) 7.040 2.465 ( -2.218 0.778 6.343) 6.765 2.516 ( -2.429 -1.563 2.075) 3.557 2.613 ( -1.305 -4.598 -1.104) 4.906 2.708 ( 0.746 1.961 -0.153) 2.104 3.645 ( 0.553 1.626 8.983) 9.146 3.886 ( 0.941 11.337 7.377) 13.558 3.930 ( -0.924 2.114 -0.678) 2.405 4.026 ( -0.552 -1.042 17.513) 17.552 4.099 ( -0.424 6.921 3.597) 7.811 4.731 ( 0.398 1.233 5.465) 5.617 4.938 ( -0.592 1.762 -20.599) 20.683 5.326 ( -1.296 -14.926 -15.686) 21.692 6.781 ( -0.557 -0.064 18.165) 18.173 7.356 ( 1.069 -3.165 -9.787) 10.342 10.597 ( -0.038 0.050 33.960) 33.960 10.897 ( 1.109 1.024 14.300) 14.379 12.241 ( 8.211 3.101 -6.587) 10.974 12.517 ( 0.735 0.372 -17.954) 17.973 12.716 ( -11.298 1.696 33.039) 34.958 13.562 ( -0.738 -0.303 2.302) 2.436 13.910 ( -1.257 0.968 -9.611) 9.741 14.003 ( 0.366 -2.005 -10.301) 10.501 16.682 ( 0.280 -2.870 4.663) 5.483 16.901 ( 0.665 -1.627 -5.513) 5.786 ======================= Grid point 237 (83/105) ======================= q-point: (-0.38 -0.62 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 0.000 9.186 5.484) 10.699 1.097 ( 0.000 5.968 0.891) 6.034 1.174 ( 0.000 3.930 1.510) 4.210 1.381 ( -0.000 -0.431 -4.639) 4.659 1.386 ( 0.000 0.138 4.624) 4.626 1.577 ( -0.000 -1.287 -0.545) 1.398 1.596 ( 0.000 1.129 -4.051) 4.205 1.769 ( 0.000 2.135 2.128) 3.014 1.805 ( -0.000 -0.694 -6.947) 6.981 1.972 ( 0.000 1.695 -6.707) 6.918 2.240 ( -0.000 -5.864 -0.479) 5.884 2.273 ( -0.000 -5.763 -1.893) 6.066 2.427 ( 0.000 2.056 4.968) 5.377 2.512 ( 0.000 0.104 0.244) 0.265 2.663 ( 0.000 0.708 2.134) 2.248 2.725 ( -0.000 -5.908 -0.528) 5.932 3.618 ( 0.000 1.712 11.367) 11.495 3.706 ( 0.000 10.407 5.183) 11.626 3.880 ( 0.000 3.395 4.357) 5.524 3.895 ( 0.000 15.273 -2.084) 15.415 4.052 ( -0.000 -2.381 11.195) 11.446 4.779 ( -0.000 -5.240 15.965) 16.803 4.897 ( 0.000 2.580 -20.859) 21.018 5.555 ( -0.000 -13.230 -18.137) 22.449 6.780 ( -0.000 -0.253 19.545) 19.546 7.429 ( -0.000 -4.699 -11.645) 12.557 10.596 ( 0.000 0.061 33.972) 33.972 10.879 ( 0.000 1.951 14.278) 14.411 12.193 ( 0.000 7.598 -10.470) 12.936 12.512 ( 0.000 0.978 -19.107) 19.132 12.652 ( -0.000 -1.200 39.525) 39.543 13.566 ( -0.000 -0.772 1.914) 2.064 13.894 ( 0.000 0.175 -7.816) 7.818 14.040 ( -0.000 -2.269 -12.439) 12.644 16.740 ( -0.000 -3.970 3.760) 5.468 16.940 ( -0.000 -2.459 -5.554) 6.074 ======================= Grid point 246 (84/105) ======================= q-point: (-0.50 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( -0.000 0.000 5.820) 5.820 1.164 ( 0.000 -0.000 9.882) 9.882 1.291 ( 0.000 -0.000 2.874) 2.874 1.300 ( 0.000 -0.000 -1.384) 1.384 1.399 ( 0.000 -0.000 1.077) 1.077 1.613 ( 0.000 -0.000 -2.363) 2.363 1.627 ( -0.000 0.000 -4.166) 4.166 1.788 ( 0.000 -0.000 -4.673) 4.673 1.868 ( 0.000 -0.000 -0.589) 0.589 1.997 ( 0.000 -0.000 -6.400) 6.400 2.116 ( 0.000 -0.000 -1.781) 1.781 2.134 ( -0.000 0.000 -1.405) 1.405 2.457 ( -0.000 0.000 7.231) 7.231 2.484 ( 0.000 -0.000 -0.134) 0.134 2.566 ( 0.000 -0.000 0.562) 0.562 2.730 ( 0.000 -0.000 -1.110) 1.110 3.662 ( 0.000 -0.000 7.827) 7.827 3.938 ( 0.000 -0.000 -5.291) 5.291 4.013 ( 0.000 -0.000 22.480) 22.480 4.038 ( 0.000 -0.000 5.867) 5.867 4.099 ( 0.000 -0.000 13.193) 13.193 4.789 ( 0.000 -0.000 -4.777) 4.777 4.950 ( 0.000 -0.000 -20.729) 20.729 5.156 ( 0.000 -0.000 -12.917) 12.917 6.777 ( 0.000 -0.000 18.008) 18.008 7.335 ( 0.000 -0.000 -9.234) 9.234 10.597 ( 0.000 -0.000 34.031) 34.031 10.912 ( -0.000 0.000 14.378) 14.378 12.331 ( 0.000 -0.000 -12.945) 12.945 12.524 ( 0.000 -0.000 -17.720) 17.720 12.648 ( -0.000 0.000 39.328) 39.328 13.555 ( 0.000 -0.000 1.926) 1.926 13.912 ( 0.000 -0.000 -11.561) 11.561 13.987 ( 0.000 -0.000 -8.300) 8.300 16.660 ( 0.000 -0.000 5.115) 5.115 16.891 ( 0.000 -0.000 -5.599) 5.599 ======================= Grid point 276 (85/105) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( 0.000 0.000 -10.826) 10.826 0.751 ( 0.000 0.000 10.826) 10.826 1.321 ( 0.000 0.000 -6.565) 6.565 1.321 ( 0.000 0.000 6.565) 6.565 1.339 ( 0.000 0.000 -7.637) 7.637 1.339 ( 0.000 0.000 7.637) 7.637 1.760 ( 0.000 0.000 -1.864) 1.864 1.760 ( 0.000 0.000 1.864) 1.864 2.283 ( 0.000 0.000 -0.891) 0.891 2.283 ( 0.000 0.000 0.891) 0.891 2.321 ( 0.000 0.000 -0.717) 0.717 2.321 ( 0.000 0.000 0.717) 0.717 2.509 ( 0.000 0.000 -2.974) 2.974 2.509 ( 0.000 0.000 2.974) 2.974 2.725 ( 0.000 0.000 -2.768) 2.768 2.725 ( 0.000 0.000 2.768) 2.768 3.845 ( 0.000 0.000 -11.370) 11.370 3.845 ( 0.000 0.000 11.370) 11.370 3.936 ( 0.000 0.000 -10.362) 10.362 3.936 ( 0.000 0.000 10.362) 10.362 4.627 ( 0.000 0.000 -21.858) 21.858 4.627 ( 0.000 0.000 21.858) 21.858 4.986 ( 0.000 0.000 -19.557) 19.557 4.986 ( 0.000 0.000 19.557) 19.557 7.126 ( 0.000 0.000 -4.873) 4.873 7.126 ( 0.000 0.000 4.873) 4.873 10.897 ( 0.000 0.000 -3.233) 3.233 10.897 ( 0.000 0.000 3.233) 3.233 11.854 ( 0.000 0.000 -26.894) 26.894 11.854 ( 0.000 0.000 26.894) 26.894 13.744 ( 0.000 0.000 -5.854) 5.854 13.744 ( 0.000 0.000 5.854) 5.854 14.134 ( 0.000 0.000 -6.527) 6.527 14.134 ( 0.000 0.000 6.527) 6.527 16.697 ( 0.000 0.000 -5.365) 5.365 16.697 ( 0.000 0.000 5.365) 5.365 ======================= Grid point 278 (86/105) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( 5.746 0.411 -8.633) 10.378 0.783 ( 5.746 0.411 8.633) 10.378 1.283 ( -1.153 4.231 -8.081) 9.194 1.283 ( -1.153 4.231 8.081) 9.194 1.354 ( 3.400 -0.754 -3.975) 5.285 1.354 ( 3.400 -0.754 3.975) 5.285 1.811 ( -0.959 -5.588 -5.978) 8.239 1.811 ( -0.959 -5.588 5.978) 8.239 2.170 ( -5.563 6.264 -1.408) 8.495 2.170 ( -5.563 6.264 1.408) 8.495 2.304 ( 2.277 5.501 -0.643) 5.988 2.304 ( 2.277 5.501 0.643) 5.988 2.525 ( -1.591 -2.512 -1.902) 3.530 2.525 ( -1.591 -2.512 1.902) 3.530 2.732 ( -1.035 -1.153 -3.907) 4.203 2.732 ( -1.035 -1.153 3.907) 4.203 3.845 ( -0.215 1.428 -10.751) 10.848 3.845 ( -0.215 1.428 10.751) 10.848 3.863 ( 2.437 8.046 -9.252) 12.502 3.863 ( 2.437 8.046 9.252) 12.502 4.593 ( -1.154 3.209 -21.517) 21.786 4.593 ( -1.154 3.209 21.517) 21.786 5.063 ( -0.192 -8.630 -20.561) 22.299 5.063 ( -0.192 -8.630 20.561) 22.299 7.135 ( -0.893 -1.598 -9.146) 9.328 7.135 ( -0.893 -1.598 9.146) 9.328 10.911 ( 1.269 -0.682 -2.754) 3.108 10.911 ( 1.269 -0.682 2.754) 3.108 11.879 ( 2.424 -1.258 -25.613) 25.758 11.879 ( 2.424 -1.258 25.613) 25.758 13.737 ( -0.319 0.947 -6.275) 6.355 13.737 ( -0.319 0.947 6.275) 6.355 14.048 ( -4.204 6.508 -11.617) 13.964 14.048 ( -4.204 6.508 11.617) 13.964 16.734 ( 0.281 -3.880 -4.057) 5.620 16.734 ( 0.281 -3.880 4.057) 5.620 ======================= Grid point 280 (87/105) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( 7.187 2.414 -5.776) 9.531 0.839 ( 7.187 2.414 5.776) 9.531 1.198 ( -0.014 4.230 -10.193) 11.036 1.198 ( -0.014 4.230 10.193) 11.036 1.429 ( 5.086 -2.317 -4.378) 7.100 1.429 ( 5.086 -2.317 4.378) 7.100 1.840 ( -4.763 1.016 -4.968) 6.957 1.840 ( -4.763 1.016 4.968) 6.957 2.041 ( -2.340 1.875 -4.091) 5.072 2.041 ( -2.340 1.875 4.091) 5.072 2.221 ( -1.441 3.786 -1.136) 4.207 2.221 ( -1.441 3.786 1.136) 4.207 2.542 ( 0.137 -0.497 -0.660) 0.838 2.542 ( 0.137 -0.497 0.660) 0.838 2.728 ( -2.377 -0.550 -4.837) 5.418 2.728 ( -2.377 -0.550 4.837) 5.418 3.708 ( 2.656 10.877 -7.187) 13.305 3.708 ( 2.656 10.877 7.187) 13.305 3.853 ( -0.433 -0.341 -9.717) 9.733 3.853 ( -0.433 -0.341 9.717) 9.733 4.511 ( -1.552 4.493 -20.909) 21.442 4.511 ( -1.552 4.493 20.909) 21.442 5.218 ( 0.230 -9.331 -22.037) 23.932 5.218 ( 0.230 -9.331 22.037) 23.932 7.153 ( -1.310 -2.004 -13.734) 13.941 7.153 ( -1.310 -2.004 13.734) 13.941 10.942 ( 1.662 -0.919 -1.546) 2.448 10.942 ( 1.662 -0.919 1.546) 2.448 11.942 ( 3.760 -1.987 -22.274) 22.676 11.942 ( 3.760 -1.987 22.274) 22.676 13.678 ( -2.575 5.482 -9.083) 10.917 13.678 ( -2.575 5.482 9.083) 10.917 13.901 ( -3.528 3.801 -11.704) 12.801 13.901 ( -3.528 3.801 11.704) 12.801 16.807 ( 0.032 -4.357 -2.050) 4.816 16.807 ( 0.032 -4.357 2.050) 4.816 ======================= Grid point 282 (88/105) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( 3.342 4.591 -4.236) 7.084 0.838 ( 3.342 4.591 4.236) 7.084 1.176 ( 2.500 0.267 -6.458) 6.930 1.176 ( 2.500 0.267 6.458) 6.930 1.510 ( 2.938 -0.301 -3.881) 4.877 1.510 ( 2.938 -0.301 3.881) 4.877 1.745 ( -2.168 1.181 -3.325) 4.142 1.745 ( -2.168 1.181 3.325) 4.142 1.976 ( -3.203 4.565 -3.651) 6.666 1.976 ( -3.203 4.565 3.651) 6.666 2.204 ( -1.484 -3.352 -1.664) 4.026 2.204 ( -1.484 -3.352 1.664) 4.026 2.544 ( 1.482 1.254 -2.404) 3.090 2.544 ( 1.482 1.254 2.404) 3.090 2.703 ( -2.381 -0.110 -4.633) 5.210 2.703 ( -2.381 -0.110 4.633) 5.210 3.588 ( 1.534 6.331 -4.033) 7.662 3.588 ( 1.534 6.331 4.033) 7.662 3.851 ( -0.522 -0.122 -7.360) 7.379 3.851 ( -0.522 -0.122 7.360) 7.379 4.432 ( -0.907 3.159 -20.399) 20.662 4.432 ( -0.907 3.159 20.399) 20.662 5.344 ( 0.293 -5.423 -23.087) 23.717 5.344 ( 0.293 -5.423 23.087) 23.717 7.168 ( -0.946 -1.267 -15.834) 15.913 7.168 ( -0.946 -1.267 15.834) 15.913 10.970 ( 1.087 -0.618 -0.611) 1.392 10.970 ( 1.087 -0.618 0.611) 1.392 12.012 ( 2.961 -1.604 -18.462) 18.767 12.012 ( 2.961 -1.604 18.462) 18.767 13.535 ( -3.332 5.777 -19.858) 20.948 13.535 ( -3.332 5.777 19.858) 20.948 13.855 ( -0.938 0.185 -3.591) 3.716 13.855 ( -0.938 0.185 3.591) 3.716 16.863 ( -0.160 -2.501 -1.430) 2.885 16.863 ( -0.160 -2.501 1.430) 2.885 ======================= Grid point 284 (89/105) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( 0.000 -0.000 -2.704) 2.704 0.809 ( 0.000 -0.000 2.704) 2.704 1.201 ( 0.000 -0.000 -4.191) 4.191 1.201 ( 0.000 -0.000 4.191) 4.191 1.504 ( 0.000 -0.000 -0.912) 0.912 1.504 ( 0.000 -0.000 0.912) 0.912 1.773 ( 0.000 -0.000 -5.225) 5.225 1.773 ( 0.000 0.000 5.225) 5.225 1.881 ( -0.000 0.000 -2.092) 2.092 1.881 ( 0.000 -0.000 2.092) 2.092 2.233 ( 0.000 -0.000 -0.229) 0.229 2.233 ( 0.000 -0.000 0.229) 0.229 2.540 ( 0.000 -0.000 -4.518) 4.518 2.540 ( 0.000 -0.000 4.518) 4.518 2.690 ( 0.000 -0.000 -3.516) 3.516 2.690 ( 0.000 -0.000 3.516) 3.516 3.545 ( 0.000 -0.000 -1.839) 1.839 3.545 ( 0.000 -0.000 1.839) 1.839 3.849 ( 0.000 -0.000 -5.375) 5.375 3.849 ( 0.000 -0.000 5.375) 5.375 4.400 ( 0.000 -0.000 -20.103) 20.103 4.400 ( 0.000 -0.000 20.103) 20.103 5.391 ( 0.000 -0.000 -23.464) 23.464 5.391 ( 0.000 -0.000 23.464) 23.464 7.173 ( 0.000 -0.000 -16.337) 16.337 7.173 ( 0.000 -0.000 16.337) 16.337 10.982 ( 0.000 -0.000 -0.793) 0.793 10.982 ( 0.000 -0.000 0.793) 0.793 12.044 ( 0.000 -0.000 -16.678) 16.678 12.044 ( 0.000 -0.000 16.678) 16.678 13.465 ( 0.000 -0.000 -23.570) 23.570 13.465 ( 0.000 -0.000 23.570) 23.570 13.851 ( 0.000 -0.000 -0.841) 0.841 13.851 ( 0.000 -0.000 0.841) 0.841 16.883 ( 0.000 -0.000 -1.449) 1.449 16.883 ( 0.000 -0.000 1.449) 1.449 ======================= Grid point 296 (90/105) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.873 ( 9.174 -0.000 -6.438) 11.207 0.873 ( 9.174 -0.000 6.438) 11.207 1.311 ( 0.114 -0.000 -1.594) 1.599 1.311 ( 0.114 -0.000 1.594) 1.599 1.399 ( 4.604 -0.000 -1.568) 4.863 1.399 ( 4.604 -0.000 1.568) 4.863 1.747 ( -1.030 0.000 -1.519) 1.835 1.747 ( -1.030 0.000 1.519) 1.835 2.139 ( -8.712 0.000 -0.246) 8.716 2.139 ( -8.712 0.000 0.246) 8.716 2.377 ( -3.312 0.000 -0.313) 3.327 2.377 ( -3.312 0.000 0.313) 3.327 2.466 ( 0.593 -0.000 -0.092) 0.600 2.466 ( 0.593 -0.000 0.092) 0.600 2.713 ( -0.772 0.000 -1.664) 1.835 2.713 ( -0.772 0.000 1.664) 1.835 3.840 ( -0.383 0.000 -10.675) 10.682 3.840 ( -0.383 0.000 10.675) 10.682 3.994 ( 4.511 -0.000 -9.770) 10.761 3.994 ( 4.511 -0.000 9.770) 10.761 4.603 ( -1.968 0.000 -22.081) 22.169 4.603 ( -1.968 0.000 22.081) 22.169 4.972 ( -1.223 0.000 -18.568) 18.609 4.972 ( -1.223 0.000 18.568) 18.609 7.109 ( -1.254 0.000 -6.570) 6.689 7.109 ( -1.254 0.000 6.570) 6.689 10.926 ( 2.327 -0.000 -1.769) 2.924 10.926 ( 2.327 -0.000 1.769) 2.924 11.909 ( 4.689 -0.000 -24.026) 24.479 11.909 ( 4.689 -0.000 24.026) 24.479 13.738 ( -0.862 0.000 -5.609) 5.675 13.738 ( -0.862 0.000 5.609) 5.675 14.032 ( -8.297 0.000 -9.049) 12.277 14.032 ( -8.297 0.000 9.049) 12.277 16.707 ( 0.881 -0.000 -5.408) 5.479 16.707 ( 0.881 -0.000 5.408) 5.479 ======================= Grid point 298 (91/105) ======================= q-point: ( 0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( 8.729 1.466 -4.140) 9.772 0.965 ( 8.729 1.466 4.140) 9.772 1.275 ( 0.568 4.427 -6.886) 8.206 1.275 ( 0.568 4.427 6.886) 8.206 1.466 ( 6.342 -0.936 -3.910) 7.509 1.466 ( 6.342 -0.936 3.910) 7.509 1.774 ( -2.297 -3.335 -5.144) 6.546 1.774 ( -2.297 -3.335 5.144) 6.546 2.013 ( -7.918 2.141 -2.444) 8.558 2.013 ( -7.918 2.141 2.444) 8.558 2.257 ( -6.866 4.286 -0.308) 8.100 2.257 ( -6.866 4.286 0.308) 8.100 2.528 ( 2.823 -2.544 -1.364) 4.038 2.528 ( 2.823 -2.544 1.364) 4.038 2.700 ( -1.814 0.169 -2.455) 3.057 2.700 ( -1.814 0.169 2.455) 3.057 3.835 ( -0.595 0.154 -9.864) 9.883 3.835 ( -0.595 0.154 9.864) 9.883 3.943 ( 3.993 10.834 -8.490) 14.331 3.943 ( 3.993 10.834 8.490) 14.331 4.552 ( -2.252 2.955 -21.861) 22.175 4.552 ( -2.252 2.955 21.861) 22.175 5.050 ( -1.092 -9.814 -19.253) 21.637 5.050 ( -1.092 -9.814 19.253) 21.637 7.109 ( -1.031 -1.531 -10.121) 10.288 7.109 ( -1.031 -1.531 10.121) 10.288 10.956 ( 2.491 -0.231 -0.351) 2.527 10.956 ( 2.491 -0.231 0.351) 2.527 11.974 ( 5.771 -0.625 -20.599) 21.401 11.974 ( 5.771 -0.625 20.599) 21.401 13.701 ( -4.308 2.281 -3.776) 6.166 13.701 ( -4.308 2.281 3.776) 6.166 13.906 ( -6.327 2.948 -10.105) 12.282 13.906 ( -6.327 2.948 10.105) 12.282 16.746 ( 0.847 -3.186 -4.509) 5.585 16.746 ( 0.847 -3.186 4.509) 5.585 ======================= Grid point 300 (92/105) ======================= q-point: ( 0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 5.118 6.348 -3.432) 8.848 0.986 ( 5.118 6.348 3.432) 8.848 1.223 ( 2.020 2.495 -6.889) 7.600 1.223 ( 2.020 2.495 6.889) 7.600 1.541 ( 2.707 0.026 -4.122) 4.932 1.541 ( 2.707 0.026 4.122) 4.932 1.741 ( -2.407 1.156 -4.082) 4.877 1.741 ( -2.407 1.156 4.082) 4.877 1.946 ( -6.015 -0.432 -6.216) 8.661 1.946 ( -6.015 -0.432 6.216) 8.661 2.155 ( -2.731 -0.761 -0.977) 2.999 2.155 ( -2.731 -0.761 0.977) 2.999 2.583 ( 2.792 0.568 -1.685) 3.310 2.583 ( 2.792 0.568 1.685) 3.310 2.673 ( -2.442 -0.640 -3.299) 4.154 2.673 ( -2.442 -0.640 3.299) 4.154 3.761 ( 1.743 11.344 -6.486) 13.183 3.761 ( 1.743 11.344 6.486) 13.183 3.844 ( -0.351 0.845 -7.623) 7.677 3.844 ( -0.351 0.845 7.623) 7.677 4.476 ( -1.430 3.536 -21.505) 21.841 4.476 ( -1.430 3.536 21.505) 21.841 5.210 ( -1.012 -10.187 -21.256) 23.592 5.210 ( -1.012 -10.187 21.256) 23.592 7.131 ( -0.377 -2.049 -13.629) 13.787 7.131 ( -0.377 -2.049 13.629) 13.787 10.983 ( 1.817 0.041 -1.396) 2.292 10.983 ( 1.817 0.041 1.396) 2.292 12.042 ( 4.783 -0.076 -16.958) 17.620 12.042 ( 4.783 -0.076 16.958) 17.620 13.563 ( -7.384 4.677 -16.352) 18.542 13.563 ( -7.384 4.677 16.352) 18.542 13.848 ( -0.870 0.195 -2.400) 2.560 13.848 ( -0.870 0.195 2.400) 2.560 16.812 ( 0.425 -3.623 -3.240) 4.879 16.812 ( 0.425 -3.623 3.240) 4.879 ======================= Grid point 302 (93/105) ======================= q-point: ( 0.50 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 1.805 8.047 -2.467) 8.608 0.894 ( 1.805 8.047 2.467) 8.608 1.216 ( 0.144 1.692 -4.651) 4.951 1.216 ( 0.144 1.692 4.651) 4.951 1.506 ( -1.753 1.398 -0.860) 2.401 1.506 ( -1.753 1.398 0.860) 2.401 1.780 ( 3.286 -2.459 -4.149) 5.836 1.780 ( 3.286 -2.459 4.149) 5.836 1.842 ( -6.993 1.605 -3.972) 8.201 1.842 ( -6.993 1.605 3.972) 8.201 2.215 ( 2.523 -4.069 -1.205) 4.937 2.215 ( 2.523 -4.069 1.205) 4.937 2.552 ( -1.758 2.659 -4.449) 5.472 2.552 ( -1.758 2.659 4.449) 5.472 2.693 ( 1.742 -1.401 -4.191) 4.750 2.693 ( 1.742 -1.401 4.191) 4.750 3.611 ( 0.504 7.734 -3.297) 8.422 3.611 ( 0.504 7.734 3.297) 8.422 3.840 ( -0.484 -0.595 -6.574) 6.619 3.840 ( -0.484 -0.595 6.574) 6.619 4.417 ( -0.432 2.194 -20.808) 20.928 4.417 ( -0.432 2.194 20.808) 20.928 5.333 ( -1.232 -6.086 -22.612) 23.449 5.333 ( -1.232 -6.086 22.612) 23.449 7.162 ( 0.443 -1.545 -15.998) 16.078 7.162 ( 0.443 -1.545 15.998) 16.078 10.992 ( 0.757 0.627 -1.933) 2.168 10.992 ( 0.757 0.627 1.933) 2.168 12.068 ( 1.834 1.658 -15.436) 15.632 12.068 ( 1.834 1.658 15.436) 15.632 13.449 ( -3.930 0.724 -23.208) 23.550 13.449 ( -3.930 0.724 23.208) 23.550 13.850 ( 0.364 -0.328 -2.700) 2.744 13.850 ( 0.364 -0.328 2.700) 2.744 16.865 ( 0.262 -2.262 -2.766) 3.582 16.865 ( 0.262 -2.262 2.766) 3.582 ======================= Grid point 304 (94/105) ======================= q-point: (-0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( -0.704 3.486 -5.698) 6.717 0.803 ( -0.704 3.486 5.698) 6.717 1.162 ( -2.245 1.995 -6.183) 6.874 1.162 ( -2.245 1.995 6.183) 6.874 1.488 ( -1.912 0.380 -3.825) 4.293 1.488 ( -1.912 0.380 3.825) 4.293 1.756 ( 0.753 0.267 -2.318) 2.451 1.756 ( 0.753 0.267 2.318) 2.451 1.887 ( -1.122 -6.102 -1.802) 6.461 1.887 ( -1.122 -6.102 1.802) 6.461 2.284 ( 4.184 1.389 -0.913) 4.502 2.284 ( 4.184 1.389 0.913) 4.502 2.501 ( -3.032 -0.750 -3.476) 4.673 2.501 ( -3.032 -0.750 3.476) 4.673 2.734 ( 2.958 -0.322 -5.405) 6.170 2.734 ( 2.958 -0.322 5.405) 6.170 3.534 ( -0.796 1.363 -2.140) 2.659 3.534 ( -0.796 1.363 2.140) 2.659 3.850 ( 0.095 -0.779 -5.018) 5.079 3.850 ( 0.095 -0.779 5.018) 5.079 4.404 ( 0.282 -0.882 -20.025) 20.046 4.404 ( 0.282 -0.882 20.025) 20.046 5.375 ( -1.158 -0.637 -23.178) 23.215 5.375 ( -1.158 -0.637 23.178) 23.215 7.186 ( 0.983 -0.371 -17.434) 17.466 7.186 ( 0.983 -0.371 17.434) 17.466 10.979 ( -0.203 1.260 -1.641) 2.079 10.979 ( -0.203 1.260 1.641) 2.079 12.030 ( -0.948 3.273 -17.457) 17.787 12.030 ( -0.948 3.273 17.457) 17.787 13.463 ( -0.162 -4.943 -23.039) 23.564 13.463 ( -0.162 -4.943 23.039) 23.564 13.861 ( 0.756 -0.289 -4.680) 4.749 13.861 ( 0.756 -0.289 4.680) 4.749 16.887 ( 0.308 -0.011 -2.660) 2.678 16.887 ( 0.308 -0.011 2.660) 2.678 ======================= Grid point 306 (95/105) ======================= q-point: (-0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( -2.835 0.027 -7.191) 7.730 0.758 ( -2.835 0.027 7.191) 7.730 1.145 ( -0.302 -1.970 -10.394) 10.583 1.145 ( -0.302 -1.970 10.394) 10.583 1.427 ( -2.824 2.803 -4.072) 5.693 1.427 ( -2.824 2.803 4.072) 5.693 1.842 ( 5.290 -4.838 -2.555) 7.610 1.842 ( 5.290 -4.838 2.555) 7.610 1.959 ( -3.700 -6.131 -2.081) 7.457 1.959 ( -3.700 -6.131 2.081) 7.457 2.254 ( 1.791 4.965 -2.285) 5.751 2.254 ( 1.791 4.965 2.285) 5.751 2.519 ( -0.633 -3.020 -0.279) 3.098 2.519 ( -0.633 -3.020 0.279) 3.098 2.764 ( 2.125 0.447 -5.664) 6.066 2.764 ( 2.125 0.447 5.664) 6.066 3.553 ( -1.233 -5.125 -4.375) 6.850 3.553 ( -1.233 -5.125 4.375) 6.850 3.861 ( 0.278 -0.142 -7.854) 7.860 3.861 ( 0.278 -0.142 7.854) 7.860 4.451 ( 0.575 -4.030 -19.983) 20.393 4.451 ( 0.575 -4.030 19.983) 20.393 5.330 ( -0.625 4.827 -23.110) 23.617 5.330 ( -0.625 4.827 23.110) 23.617 7.192 ( 0.830 1.037 -17.299) 17.350 7.192 ( 0.830 1.037 17.299) 17.350 10.950 ( -0.576 1.609 -1.915) 2.567 10.950 ( -0.576 1.609 1.915) 2.567 11.958 ( -1.500 3.521 -21.404) 21.744 11.958 ( -1.500 3.521 21.404) 21.744 13.582 ( 0.959 -8.169 -17.013) 18.897 13.582 ( 0.959 -8.169 17.013) 18.897 13.882 ( 0.966 -1.487 -8.733) 8.911 13.882 ( 0.966 -1.487 8.733) 8.911 16.869 ( 0.200 2.685 -2.079) 3.402 16.869 ( 0.200 2.685 2.079) 3.402 ======================= Grid point 308 (96/105) ======================= q-point: (-0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( -0.000 -0.497 -7.667) 7.683 0.743 ( -0.000 -0.497 7.667) 7.683 1.206 ( -0.000 -5.080 -12.221) 13.235 1.206 ( -0.000 -5.080 12.221) 13.235 1.365 ( 0.000 2.539 -4.995) 5.603 1.365 ( 0.000 2.539 4.995) 5.603 1.904 ( 0.000 3.254 -6.507) 7.276 1.904 ( 0.000 3.254 6.507) 7.276 2.059 ( -0.000 -9.548 -2.115) 9.780 2.059 ( -0.000 -9.548 2.115) 9.780 2.225 ( -0.000 -1.506 -1.429) 2.076 2.225 ( -0.000 -1.506 1.429) 2.076 2.550 ( -0.000 -0.495 -1.191) 1.290 2.550 ( -0.000 -0.495 1.191) 1.290 2.761 ( 0.000 1.276 -5.470) 5.617 2.761 ( 0.000 1.276 5.470) 5.617 3.672 ( -0.000 -10.209 -7.183) 12.483 3.672 ( -0.000 -10.209 7.183) 12.483 3.859 ( 0.000 0.527 -10.397) 10.410 3.859 ( 0.000 0.527 10.397) 10.410 4.531 ( -0.000 -4.924 -20.663) 21.242 4.531 ( -0.000 -4.924 20.663) 21.242 5.212 ( 0.000 8.825 -22.367) 24.045 5.212 ( 0.000 8.825 22.367) 24.045 7.171 ( 0.000 1.974 -14.449) 14.583 7.171 ( 0.000 1.974 14.449) 14.583 10.921 ( 0.000 1.386 -2.717) 3.050 10.921 ( 0.000 1.386 2.717) 3.050 11.897 ( 0.000 2.618 -24.639) 24.778 11.897 ( 0.000 2.618 24.639) 24.778 13.700 ( -0.000 -4.605 -8.571) 9.729 13.700 ( -0.000 -4.605 8.571) 9.729 13.951 ( -0.000 -6.473 -14.646) 16.013 13.951 ( -0.000 -6.473 14.646) 16.013 16.808 ( 0.000 4.702 -1.722) 5.007 16.808 ( 0.000 4.702 1.722) 5.007 ======================= Grid point 314 (97/105) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( 7.060 -0.000 -1.761) 7.276 1.065 ( 7.060 -0.000 1.761) 7.276 1.329 ( 1.404 -0.000 -2.658) 3.006 1.329 ( 1.404 -0.000 2.658) 3.006 1.531 ( 5.919 -0.000 -2.739) 6.521 1.531 ( 5.919 -0.000 2.739) 6.521 1.719 ( -1.654 0.000 -0.654) 1.779 1.719 ( -1.654 0.000 0.654) 1.779 1.938 ( -7.424 0.000 -3.075) 8.035 1.938 ( -7.424 0.000 3.075) 8.035 2.196 ( -9.442 0.000 -0.588) 9.460 2.196 ( -9.442 0.000 0.588) 9.460 2.539 ( 3.200 -0.000 -0.798) 3.298 2.539 ( 3.200 -0.000 0.798) 3.298 2.685 ( -1.900 0.000 -1.707) 2.555 2.685 ( -1.900 0.000 1.707) 2.555 3.829 ( -0.554 0.000 -9.017) 9.034 3.829 ( -0.554 0.000 9.017) 9.034 4.094 ( 3.865 -0.000 -8.060) 8.939 4.094 ( 3.865 -0.000 8.060) 8.939 4.552 ( -2.388 0.000 -22.577) 22.703 4.552 ( -2.388 0.000 22.577) 22.703 4.935 ( -1.918 0.000 -16.085) 16.199 4.935 ( -1.918 0.000 16.085) 16.199 7.088 ( -0.338 0.000 -9.997) 10.003 7.088 ( -0.338 0.000 9.997) 10.003 10.984 ( 2.561 -0.000 -1.727) 3.088 10.984 ( 2.561 -0.000 1.727) 3.088 12.041 ( 6.643 -0.000 -17.176) 18.416 12.041 ( 6.643 -0.000 17.176) 18.416 13.652 ( -8.628 0.000 -5.610) 10.292 13.652 ( -8.628 0.000 5.610) 10.292 13.865 ( -3.923 0.000 -4.269) 5.798 13.865 ( -3.923 0.000 4.269) 5.798 16.733 ( 1.352 -0.000 -5.535) 5.697 16.733 ( 1.352 -0.000 5.535) 5.697 ======================= Grid point 316 (98/105) ======================= q-point: ( 0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( 4.788 2.463 -2.471) 5.925 1.116 ( 4.788 2.463 2.471) 5.925 1.302 ( 1.454 4.295 -6.183) 7.668 1.302 ( 1.454 4.295 6.183) 7.668 1.561 ( -0.922 0.759 -3.332) 3.540 1.561 ( -0.922 0.759 3.332) 3.540 1.713 ( -2.516 -1.379 -4.939) 5.712 1.713 ( -2.516 -1.379 4.939) 5.712 1.895 ( -0.802 0.265 -6.334) 6.391 1.895 ( -0.802 0.265 6.334) 6.391 2.101 ( -4.797 -0.782 -0.752) 4.918 2.101 ( -4.797 -0.782 0.752) 4.918 2.590 ( 0.667 -2.770 -2.419) 3.738 2.590 ( 0.667 -2.770 2.419) 3.738 2.651 ( -1.523 1.400 -3.129) 3.751 2.651 ( -1.523 1.400 3.129) 3.751 3.822 ( -0.559 0.200 -8.191) 8.212 3.822 ( -0.559 0.200 8.191) 8.212 4.013 ( 2.066 12.325 -7.384) 14.515 4.013 ( 2.066 12.325 7.384) 14.515 4.507 ( -1.645 2.243 -22.532) 22.703 4.507 ( -1.645 2.243 22.532) 22.703 5.018 ( -1.601 -10.555 -17.572) 20.561 5.018 ( -1.601 -10.555 17.572) 20.561 7.101 ( 0.274 -1.476 -12.386) 12.476 7.101 ( 0.274 -1.476 12.386) 12.476 11.007 ( 1.945 0.278 -3.304) 3.844 11.007 ( 1.945 0.278 3.304) 3.844 12.107 ( 5.641 0.640 -13.602) 14.739 12.107 ( 5.641 0.640 13.602) 14.739 13.522 ( -9.850 2.180 -16.448) 19.295 13.522 ( -9.850 2.180 16.448) 19.295 13.842 ( -0.518 -0.044 -2.057) 2.122 13.842 ( -0.518 -0.044 2.057) 2.122 16.769 ( 1.046 -2.426 -5.086) 5.731 16.769 ( 1.046 -2.426 5.086) 5.731 ======================= Grid point 318 (99/105) ======================= q-point: ( 0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( 1.790 8.688 -1.765) 9.044 1.061 ( 1.790 8.688 1.765) 9.044 1.257 ( 0.434 2.888 -5.314) 6.063 1.257 ( 0.434 2.888 5.314) 6.063 1.506 ( -2.486 1.428 -1.661) 3.313 1.506 ( -2.486 1.428 1.661) 3.313 1.721 ( -3.487 -2.753 -5.532) 7.095 1.721 ( -3.487 -2.753 5.532) 7.095 1.846 ( -0.850 2.923 -5.666) 6.432 1.846 ( -0.850 2.923 5.666) 6.432 2.167 ( 3.885 -5.713 -1.003) 6.981 2.167 ( 3.885 -5.713 1.003) 6.981 2.565 ( -4.198 1.986 -3.010) 5.534 2.565 ( -4.198 1.986 3.010) 5.534 2.678 ( 2.214 -2.659 -1.594) 3.809 2.678 ( 2.214 -2.659 1.594) 3.809 3.788 ( 0.977 9.673 -4.495) 10.711 3.788 ( 0.977 9.673 4.495) 10.711 3.834 ( -0.706 3.568 -4.773) 6.001 3.834 ( -0.706 3.568 4.773) 6.001 4.453 ( -0.651 2.713 -22.077) 22.253 4.453 ( -0.651 2.713 22.077) 22.253 5.180 ( -1.423 -10.421 -20.237) 22.807 5.180 ( -1.423 -10.421 20.237) 22.807 7.137 ( 0.607 -2.148 -15.068) 15.232 7.137 ( 0.607 -2.148 15.068) 15.232 11.015 ( 1.025 0.853 -3.835) 4.060 11.015 ( 1.025 0.853 3.835) 4.060 12.131 ( 2.892 2.520 -12.170) 12.760 12.131 ( 2.892 2.520 12.170) 12.760 13.405 ( -5.837 0.675 -23.111) 23.846 13.405 ( -5.837 0.675 23.111) 23.846 13.847 ( 0.341 -0.521 -4.197) 4.243 13.847 ( 0.341 -0.521 4.197) 4.243 16.824 ( 0.530 -3.032 -4.463) 5.421 16.824 ( 0.530 -3.032 4.463) 5.421 ======================= Grid point 320 (100/105) ======================= q-point: (-0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( 0.143 9.413 -5.044) 10.680 0.915 ( 0.143 9.413 5.044) 10.680 1.194 ( -1.004 3.973 -6.468) 7.657 1.194 ( -1.004 3.973 6.468) 7.657 1.483 ( -0.453 0.606 -4.449) 4.513 1.483 ( -0.453 0.606 4.449) 4.513 1.721 ( -2.846 -3.463 -4.244) 6.173 1.721 ( -2.846 -3.463 4.244) 6.173 1.829 ( 0.736 -0.049 -4.291) 4.354 1.829 ( 0.736 -0.049 4.291) 4.354 2.308 ( 4.892 -4.923 -0.725) 6.978 2.308 ( 4.892 -4.923 0.725) 6.978 2.477 ( -4.121 2.967 -3.179) 5.991 2.477 ( -4.121 2.967 3.179) 5.991 2.740 ( 1.519 -2.203 -4.305) 5.069 2.740 ( 1.519 -2.203 4.305) 5.069 3.616 ( 0.067 8.984 -2.832) 9.420 3.616 ( 0.067 8.984 2.832) 9.420 3.831 ( -0.246 -1.188 -5.854) 5.979 3.831 ( -0.246 -1.188 5.854) 5.979 4.412 ( -0.075 1.590 -21.062) 21.122 4.412 ( -0.075 1.590 21.062) 21.122 5.305 ( -0.906 -6.291 -21.918) 22.821 5.305 ( -0.906 -6.291 21.918) 22.821 7.177 ( 0.547 -1.802 -17.348) 17.450 7.177 ( 0.547 -1.802 17.348) 17.450 11.003 ( 0.234 1.460 -3.196) 3.521 11.003 ( 0.234 1.460 3.196) 3.521 12.091 ( 0.375 4.280 -14.263) 14.896 12.091 ( 0.375 4.280 14.263) 14.896 13.384 ( -1.588 -3.161 -24.764) 25.016 13.384 ( -1.588 -3.161 24.764) 25.016 13.861 ( 0.369 -0.564 -5.277) 5.320 13.861 ( 0.369 -0.564 5.277) 5.320 16.871 ( 0.224 -2.133 -4.098) 4.625 16.871 ( 0.224 -2.133 4.098) 4.625 ======================= Grid point 322 (101/105) ======================= q-point: (-0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( 0.000 5.458 -7.985) 9.672 0.789 ( 0.000 5.458 7.985) 9.672 1.138 ( 0.000 1.613 -8.325) 8.480 1.138 ( 0.000 1.613 8.325) 8.480 1.454 ( 0.000 2.244 -4.581) 5.101 1.454 ( 0.000 2.244 4.581) 5.101 1.795 ( -0.000 -6.104 -2.944) 6.777 1.795 ( -0.000 -6.104 2.944) 6.777 1.846 ( -0.000 -2.463 -2.983) 3.869 1.846 ( -0.000 -2.463 2.983) 3.869 2.364 ( 0.000 6.016 -3.340) 6.881 2.364 ( 0.000 6.016 3.340) 6.881 2.439 ( -0.000 -5.575 -0.758) 5.627 2.439 ( -0.000 -5.575 0.758) 5.627 2.775 ( -0.000 -0.784 -5.408) 5.465 2.775 ( -0.000 -0.784 5.408) 5.465 3.522 ( 0.000 2.203 -2.398) 3.256 3.522 ( 0.000 2.203 2.398) 3.256 3.851 ( -0.000 -1.154 -4.681) 4.821 3.851 ( -0.000 -1.154 4.681) 4.821 4.408 ( -0.000 -1.302 -19.942) 19.985 4.408 ( -0.000 -1.302 19.942) 19.985 5.358 ( -0.000 -0.840 -22.895) 22.910 5.358 ( -0.000 -0.840 22.895) 22.910 7.200 ( -0.000 -0.566 -18.451) 18.459 7.200 ( -0.000 -0.566 18.451) 18.459 10.976 ( 0.000 1.806 -2.192) 2.840 10.976 ( 0.000 1.806 2.192) 2.840 12.017 ( 0.000 4.554 -18.219) 18.779 12.017 ( 0.000 4.554 18.219) 18.779 13.460 ( -0.000 -6.768 -22.559) 23.552 13.460 ( -0.000 -6.768 22.559) 23.552 13.872 ( -0.000 -0.559 -6.429) 6.453 13.872 ( -0.000 -0.559 6.429) 6.453 16.891 ( -0.000 -0.026 -3.485) 3.485 16.891 ( -0.000 -0.026 3.485) 3.485 ======================= Grid point 332 (102/105) ======================= q-point: ( 0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( 3.962 -0.000 -0.390) 3.981 1.181 ( 3.962 -0.000 0.390) 3.981 1.351 ( -0.556 0.000 -0.423) 0.699 1.351 ( -0.556 0.000 0.423) 0.699 1.533 ( -4.443 0.000 -1.457) 4.676 1.533 ( -4.443 0.000 1.457) 4.676 1.676 ( -1.121 0.000 -2.370) 2.622 1.676 ( -1.121 0.000 2.370) 2.622 1.923 ( 1.302 -0.000 -5.035) 5.201 1.923 ( 1.302 -0.000 5.035) 5.201 2.044 ( -0.722 0.000 -0.086) 0.727 2.044 ( -0.722 0.000 0.086) 0.727 2.550 ( -2.916 0.000 -1.796) 3.425 2.550 ( -2.916 0.000 1.796) 3.425 2.656 ( 0.192 -0.000 -5.177) 5.180 2.656 ( 0.192 -0.000 5.177) 5.180 3.818 ( -0.389 0.000 -7.434) 7.445 3.818 ( -0.389 0.000 7.434) 7.445 4.151 ( 1.294 -0.000 -5.765) 5.908 4.151 ( 1.294 -0.000 5.765) 5.908 4.508 ( -1.407 0.000 -23.125) 23.168 4.508 ( -1.407 0.000 23.125) 23.168 4.899 ( -1.208 0.000 -13.272) 13.327 4.899 ( -1.208 0.000 13.272) 13.327 7.093 ( 0.563 -0.000 -12.652) 12.665 7.093 ( 0.563 -0.000 12.652) 12.665 11.029 ( 1.473 -0.000 -4.923) 5.138 11.029 ( 1.473 -0.000 4.923) 5.138 12.174 ( 4.828 -0.000 -9.876) 10.993 12.174 ( 4.828 -0.000 9.876) 10.993 13.431 ( -8.804 0.000 -20.366) 22.187 13.431 ( -8.804 0.000 20.366) 22.187 13.838 ( -0.041 0.000 -3.594) 3.595 13.838 ( -0.041 0.000 3.594) 3.595 16.761 ( 1.026 -0.000 -5.681) 5.773 16.761 ( 1.026 -0.000 5.681) 5.773 ======================= Grid point 334 (103/105) ======================= q-point: ( 0.50 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( 1.991 4.527 -1.052) 5.056 1.189 ( 1.991 4.527 1.052) 5.056 1.303 ( -1.592 2.469 -3.213) 4.354 1.303 ( -1.592 2.469 3.213) 4.354 1.497 ( -1.204 0.232 -4.857) 5.009 1.497 ( -1.204 0.232 4.857) 5.009 1.665 ( -1.894 0.037 -5.902) 6.198 1.665 ( -1.894 0.037 5.902) 6.198 1.881 ( -1.376 2.401 -4.452) 5.242 1.881 ( -1.376 2.401 4.452) 5.242 2.126 ( 4.449 -4.835 -0.580) 6.596 2.126 ( 4.449 -4.835 0.580) 6.596 2.521 ( -3.819 -0.801 -1.621) 4.225 2.521 ( -3.819 -0.801 1.621) 4.225 2.668 ( 0.954 -0.939 -3.758) 3.989 2.668 ( 0.954 -0.939 3.758) 3.989 3.813 ( -0.192 0.129 -7.200) 7.204 3.813 ( -0.192 0.129 7.200) 7.204 4.037 ( 0.384 12.919 -6.575) 14.501 4.037 ( 0.384 12.919 6.575) 14.501 4.483 ( -0.541 1.651 -23.032) 23.098 4.483 ( -0.541 1.651 23.032) 23.098 4.990 ( -0.717 -10.414 -16.281) 19.340 4.990 ( -0.717 -10.414 16.281) 19.340 7.112 ( 0.423 -1.485 -14.025) 14.109 7.112 ( 0.423 -1.485 14.025) 14.109 11.037 ( 0.695 0.582 -5.487) 5.562 11.037 ( 0.695 0.582 5.487) 5.562 12.200 ( 2.339 1.957 -8.267) 8.811 12.200 ( 2.339 1.957 8.267) 8.811 13.351 ( -4.432 0.175 -24.269) 24.670 13.351 ( -4.432 0.175 24.269) 24.670 13.842 ( 0.147 -0.415 -4.820) 4.840 13.842 ( 0.147 -0.415 4.820) 4.840 16.787 ( 0.484 -2.015 -5.459) 5.839 16.787 ( 0.484 -2.015 5.459) 5.839 ======================= Grid point 336 (104/105) ======================= q-point: (-0.38 -0.62 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( 0.000 9.432 -3.136) 9.940 1.075 ( 0.000 9.432 3.136) 9.940 1.254 ( 0.000 3.449 -5.922) 6.853 1.254 ( 0.000 3.449 5.922) 6.853 1.491 ( 0.000 0.290 -5.438) 5.446 1.491 ( 0.000 0.290 5.438) 5.446 1.654 ( -0.000 -1.516 -6.559) 6.732 1.654 ( -0.000 -1.516 6.559) 6.732 1.847 ( 0.000 1.311 -5.136) 5.300 1.847 ( 0.000 1.311 5.136) 5.300 2.244 ( -0.000 -5.980 -0.895) 6.046 2.244 ( -0.000 -5.980 0.895) 6.046 2.493 ( 0.000 1.507 -2.026) 2.526 2.493 ( 0.000 1.507 2.026) 2.526 2.705 ( -0.000 -2.681 -1.805) 3.232 2.705 ( -0.000 -2.681 1.805) 3.232 3.809 ( 0.000 14.016 -5.117) 14.921 3.809 ( 0.000 14.016 5.117) 14.921 3.815 ( -0.000 -0.514 -7.177) 7.196 3.815 ( -0.000 -0.514 7.177) 7.196 4.446 ( 0.000 2.406 -22.331) 22.460 4.446 ( 0.000 2.406 22.331) 22.460 5.162 ( -0.000 -10.313 -19.711) 22.246 5.162 ( -0.000 -10.313 19.711) 22.246 7.145 ( -0.000 -2.221 -15.878) 16.033 7.145 ( -0.000 -2.221 15.878) 16.033 11.026 ( 0.000 1.164 -4.770) 4.910 11.026 ( 0.000 1.164 4.770) 4.910 12.163 ( 0.000 3.856 -10.353) 11.048 12.163 ( 0.000 3.856 10.353) 11.048 13.337 ( -0.000 -1.291 -25.485) 25.518 13.337 ( -0.000 -1.291 25.485) 25.518 13.852 ( -0.000 -0.677 -5.332) 5.375 13.852 ( -0.000 -0.677 5.332) 5.375 16.830 ( -0.000 -2.830 -4.950) 5.702 16.830 ( -0.000 -2.830 4.950) 5.702 ======================= Grid point 354 (105/105) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( 0.000 -0.000 -1.954) 1.954 1.248 ( 0.000 -0.000 1.954) 1.954 1.298 ( -0.000 0.000 -0.897) 0.897 1.298 ( -0.000 0.000 0.897) 0.897 1.493 ( 0.000 -0.000 -7.790) 7.790 1.493 ( 0.000 -0.000 7.790) 7.790 1.663 ( 0.000 -0.000 -5.910) 5.910 1.663 ( 0.000 -0.000 5.910) 5.910 1.891 ( 0.000 -0.000 -3.101) 3.101 1.891 ( 0.000 -0.000 3.101) 3.101 2.111 ( 0.000 -0.000 -0.661) 0.661 2.111 ( 0.000 -0.000 0.661) 0.661 2.489 ( 0.000 -0.000 -0.580) 0.580 2.489 ( 0.000 -0.000 0.580) 0.580 2.665 ( 0.000 -0.000 -5.203) 5.203 2.665 ( 0.000 -0.000 5.203) 5.203 3.814 ( 0.000 -0.000 -6.844) 6.844 3.814 ( 0.000 -0.000 6.844) 6.844 4.162 ( 0.000 -0.000 -4.663) 4.663 4.162 ( 0.000 -0.000 4.663) 4.663 4.493 ( 0.000 -0.000 -23.379) 23.379 4.493 ( 0.000 -0.000 23.379) 23.379 4.885 ( 0.000 -0.000 -11.994) 11.994 4.885 ( 0.000 -0.000 11.994) 11.994 7.101 ( 0.000 -0.000 -13.569) 13.569 7.101 ( 0.000 -0.000 13.569) 13.569 11.046 ( 0.000 -0.000 -6.136) 6.136 11.046 ( 0.000 -0.000 6.136) 6.136 12.231 ( 0.000 -0.000 -6.297) 6.297 12.231 ( 0.000 -0.000 6.297) 6.297 13.326 ( 0.000 -0.000 -25.195) 25.195 13.326 ( 0.000 -0.000 25.195) 25.195 13.839 ( 0.000 -0.000 -4.986) 4.986 13.839 ( 0.000 -0.000 4.986) 4.986 16.773 ( 0.000 -0.000 -5.745) 5.745 16.773 ( 0.000 -0.000 5.745) 5.745 =================== 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 3/18432 10.0 11.806 16.487 9.370 0.000 0.000 -0.000 3/18432 20.0 2.596 3.556 2.506 0.000 0.000 -0.000 3/18432 30.0 1.364 1.830 1.477 0.000 0.000 -0.000 3/18432 40.0 0.939 1.262 1.177 0.000 0.000 -0.000 3/18432 50.0 0.725 0.994 1.080 0.000 0.000 -0.000 3/18432 60.0 0.598 0.840 1.056 0.000 0.000 -0.000 3/18432 70.0 0.513 0.739 1.059 0.000 0.000 -0.000 3/18432 80.0 0.453 0.666 1.072 0.000 0.000 -0.000 3/18432 90.0 0.408 0.611 1.085 0.000 0.000 -0.000 3/18432 100.0 0.373 0.567 1.094 0.000 0.000 -0.000 3/18432 110.0 0.346 0.532 1.098 0.000 0.000 -0.000 3/18432 120.0 0.324 0.502 1.097 0.000 0.000 -0.000 3/18432 130.0 0.306 0.478 1.091 0.000 0.000 -0.000 3/18432 140.0 0.290 0.456 1.081 0.000 0.000 -0.000 3/18432 150.0 0.277 0.438 1.068 0.000 0.000 -0.000 3/18432 160.0 0.266 0.422 1.052 0.000 0.000 -0.000 3/18432 170.0 0.256 0.407 1.034 0.000 0.000 -0.000 3/18432 180.0 0.247 0.394 1.015 0.000 0.000 -0.000 3/18432 190.0 0.238 0.382 0.995 0.000 0.000 -0.000 3/18432 200.0 0.231 0.371 0.974 0.000 0.000 -0.000 3/18432 210.0 0.224 0.361 0.953 0.000 0.000 -0.000 3/18432 220.0 0.218 0.351 0.932 0.000 0.000 -0.000 3/18432 230.0 0.212 0.342 0.911 0.000 0.000 -0.000 3/18432 240.0 0.206 0.334 0.890 0.000 0.000 -0.000 3/18432 250.0 0.201 0.326 0.870 0.000 0.000 -0.000 3/18432 260.0 0.196 0.318 0.850 0.000 0.000 -0.000 3/18432 270.0 0.192 0.311 0.830 0.000 0.000 -0.000 3/18432 280.0 0.187 0.304 0.812 0.000 0.000 -0.000 3/18432 290.0 0.183 0.297 0.793 0.000 0.000 -0.000 3/18432 300.0 0.179 0.290 0.775 0.000 0.000 -0.000 3/18432 310.0 0.175 0.284 0.758 0.000 0.000 -0.000 3/18432 320.0 0.171 0.278 0.741 0.000 0.000 -0.000 3/18432 330.0 0.167 0.272 0.725 0.000 0.000 -0.000 3/18432 340.0 0.164 0.267 0.710 0.000 0.000 -0.000 3/18432 350.0 0.161 0.262 0.695 0.000 0.000 -0.000 3/18432 360.0 0.157 0.256 0.680 0.000 0.000 -0.000 3/18432 370.0 0.154 0.252 0.666 0.000 0.000 -0.000 3/18432 380.0 0.151 0.247 0.652 0.000 0.000 -0.000 3/18432 390.0 0.148 0.242 0.639 0.000 0.000 -0.000 3/18432 400.0 0.145 0.238 0.626 0.000 0.000 -0.000 3/18432 410.0 0.143 0.233 0.614 0.000 0.000 -0.000 3/18432 420.0 0.140 0.229 0.602 0.000 0.000 -0.000 3/18432 430.0 0.138 0.225 0.591 0.000 0.000 -0.000 3/18432 440.0 0.135 0.221 0.580 0.000 0.000 -0.000 3/18432 450.0 0.133 0.217 0.569 0.000 0.000 -0.000 3/18432 460.0 0.130 0.214 0.559 0.000 0.000 -0.000 3/18432 470.0 0.128 0.210 0.549 0.000 0.000 -0.000 3/18432 480.0 0.126 0.207 0.539 0.000 0.000 -0.000 3/18432 490.0 0.124 0.203 0.530 0.000 0.000 -0.000 3/18432 500.0 0.122 0.200 0.521 0.000 0.000 -0.000 3/18432 510.0 0.120 0.197 0.512 0.000 0.000 -0.000 3/18432 520.0 0.118 0.194 0.503 0.000 0.000 -0.000 3/18432 530.0 0.116 0.191 0.495 0.000 0.000 -0.000 3/18432 540.0 0.114 0.188 0.487 0.000 0.000 -0.000 3/18432 550.0 0.113 0.185 0.479 0.000 0.000 -0.000 3/18432 560.0 0.111 0.182 0.472 0.000 0.000 -0.000 3/18432 570.0 0.109 0.180 0.464 0.000 0.000 -0.000 3/18432 580.0 0.108 0.177 0.457 0.000 0.000 -0.000 3/18432 590.0 0.106 0.175 0.450 0.000 0.000 -0.000 3/18432 600.0 0.105 0.172 0.444 0.000 0.000 -0.000 3/18432 610.0 0.103 0.170 0.437 0.000 0.000 -0.000 3/18432 620.0 0.102 0.167 0.431 0.000 0.000 -0.000 3/18432 630.0 0.100 0.165 0.425 0.000 0.000 -0.000 3/18432 640.0 0.099 0.163 0.419 0.000 0.000 -0.000 3/18432 650.0 0.098 0.161 0.413 0.000 0.000 -0.000 3/18432 660.0 0.096 0.159 0.407 0.000 0.000 -0.000 3/18432 670.0 0.095 0.157 0.401 0.000 0.000 -0.000 3/18432 680.0 0.094 0.155 0.396 0.000 0.000 -0.000 3/18432 690.0 0.093 0.153 0.391 0.000 0.000 -0.000 3/18432 700.0 0.092 0.151 0.386 0.000 0.000 -0.000 3/18432 710.0 0.090 0.149 0.381 0.000 0.000 -0.000 3/18432 720.0 0.089 0.147 0.376 0.000 0.000 -0.000 3/18432 730.0 0.088 0.145 0.371 0.000 0.000 -0.000 3/18432 740.0 0.087 0.144 0.366 0.000 0.000 -0.000 3/18432 750.0 0.086 0.142 0.362 0.000 0.000 -0.000 3/18432 760.0 0.085 0.140 0.357 0.000 0.000 -0.000 3/18432 770.0 0.084 0.139 0.353 0.000 0.000 -0.000 3/18432 780.0 0.083 0.137 0.349 0.000 0.000 -0.000 3/18432 790.0 0.082 0.136 0.345 0.000 0.000 -0.000 3/18432 800.0 0.081 0.134 0.341 0.000 0.000 -0.000 3/18432 810.0 0.080 0.133 0.337 0.000 0.000 -0.000 3/18432 820.0 0.079 0.131 0.333 0.000 0.000 -0.000 3/18432 830.0 0.079 0.130 0.329 0.000 0.000 -0.000 3/18432 840.0 0.078 0.128 0.326 0.000 0.000 -0.000 3/18432 850.0 0.077 0.127 0.322 0.000 0.000 -0.000 3/18432 860.0 0.076 0.126 0.318 0.000 0.000 -0.000 3/18432 870.0 0.075 0.124 0.315 0.000 0.000 -0.000 3/18432 880.0 0.074 0.123 0.312 0.000 0.000 -0.000 3/18432 890.0 0.074 0.122 0.308 0.000 0.000 -0.000 3/18432 900.0 0.073 0.121 0.305 0.000 0.000 -0.000 3/18432 910.0 0.072 0.119 0.302 0.000 0.000 -0.000 3/18432 920.0 0.071 0.118 0.299 0.000 0.000 -0.000 3/18432 930.0 0.071 0.117 0.296 0.000 0.000 -0.000 3/18432 940.0 0.070 0.116 0.293 0.000 0.000 -0.000 3/18432 950.0 0.069 0.115 0.290 0.000 0.000 -0.000 3/18432 960.0 0.069 0.114 0.287 0.000 0.000 -0.000 3/18432 970.0 0.068 0.113 0.284 0.000 0.000 -0.000 3/18432 980.0 0.067 0.111 0.281 0.000 0.000 -0.000 3/18432 990.0 0.067 0.110 0.279 0.000 0.000 -0.000 3/18432 1000.0 0.066 0.109 0.276 0.000 0.000 -0.000 3/18432 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:58:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|