----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:34:49]------------------------- 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: [2 2 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cccm (66) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.124299095000000 -5.614296200000000 0.000000000000000 b 3.124299095000000 5.614296200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.295891620000001 Atomic positions (fractional): *1 Ga 0.24114652961273 0.75711800566176 0.00000000000000 69.723 2 Ga 0.75885347038727 0.24288199433824 0.00000000000000 69.723 3 Ga 0.24288199433824 0.75885347038727 0.50000000000000 69.723 4 Ga 0.75711800566176 0.24114652961273 0.50000000000000 69.723 *5 Se 0.00000000000000 0.50000000000000 0.16458798429498 78.960 6 Se 0.50000000000000 0.00000000000000 0.33541201570502 78.960 *7 Se 0.17638067623817 0.34685727298596 0.50000000000000 78.960 8 Se 0.82361932376183 0.65314272701404 0.50000000000000 78.960 9 Se 0.34685727298596 0.17638067623817 0.00000000000000 78.960 10 Se 0.65314272701404 0.82361932376183 0.00000000000000 78.960 11 Se 0.00000000000000 0.50000000000000 0.83541201570502 78.960 12 Se 0.50000000000000 0.00000000000000 0.66458798429498 78.960 *13 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 14 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.248598189999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.228592400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.295891620000001 Atomic positions (fractional): *1 Ga 0.49913226763725 0.25798573802451 0.00000000000000 69.723 > 1 2 Ga 0.00086773236275 0.24201426197549 0.00000000000000 69.723 > 2 3 Ga 0.50086773236275 0.25798573802451 0.50000000000000 69.723 > 3 4 Ga 0.99913226763725 0.24201426197549 0.50000000000000 69.723 > 4 5 Ga 0.99913226763725 0.75798573802451 0.00000000000000 69.723 > 1 6 Ga 0.50086773236275 0.74201426197549 0.00000000000000 69.723 > 2 7 Ga 0.00086773236275 0.75798573802451 0.50000000000000 69.723 > 3 8 Ga 0.49913226763725 0.74201426197549 0.50000000000000 69.723 > 4 *9 Se 0.25000000000000 0.25000000000000 0.16458798429498 78.960 > 5 10 Se 0.75000000000000 0.25000000000000 0.33541201570502 78.960 > 6 *11 Se 0.26161897461207 0.08523829837389 0.50000000000000 78.960 > 7 12 Se 0.23838102538793 0.41476170162611 0.50000000000000 78.960 > 8 13 Se 0.76161897461207 0.41476170162611 0.00000000000000 78.960 > 9 14 Se 0.73838102538793 0.08523829837389 0.00000000000000 78.960 > 10 15 Se 0.25000000000000 0.25000000000000 0.83541201570502 78.960 > 11 16 Se 0.75000000000000 0.25000000000000 0.66458798429498 78.960 > 12 17 Se 0.75000000000000 0.75000000000000 0.16458798429498 78.960 > 5 18 Se 0.25000000000000 0.75000000000000 0.33541201570502 78.960 > 6 19 Se 0.76161897461207 0.58523829837389 0.50000000000000 78.960 > 7 20 Se 0.73838102538793 0.91476170162611 0.50000000000000 78.960 > 8 21 Se 0.26161897461207 0.91476170162611 0.00000000000000 78.960 > 9 22 Se 0.23838102538793 0.58523829837389 0.00000000000000 78.960 > 10 23 Se 0.75000000000000 0.75000000000000 0.83541201570502 78.960 > 11 24 Se 0.25000000000000 0.75000000000000 0.66458798429498 78.960 > 12 *25 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 13 26 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 14 27 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 13 28 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.497196379999998 0.000000000000000 0.000000000000000 b 0.000000000000000 22.457184800000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.295891620000001 Atomic positions (fractional): *1 Ga 0.24956613381862 0.12899286901226 0.00000000000000 69.723 > 1 2 Ga 0.74956613381862 0.12899286901226 0.00000000000000 69.723 > 1 3 Ga 0.24956613381862 0.62899286901226 0.00000000000000 69.723 > 1 4 Ga 0.74956613381862 0.62899286901226 0.00000000000000 69.723 > 1 5 Ga 0.00043386618138 0.12100713098774 0.00000000000000 69.723 > 2 6 Ga 0.50043386618138 0.12100713098774 0.00000000000000 69.723 > 2 7 Ga 0.00043386618138 0.62100713098774 0.00000000000000 69.723 > 2 8 Ga 0.50043386618138 0.62100713098774 0.00000000000000 69.723 > 2 9 Ga 0.25043386618138 0.12899286901226 0.50000000000000 69.723 > 3 10 Ga 0.75043386618138 0.12899286901226 0.50000000000000 69.723 > 3 11 Ga 0.25043386618138 0.62899286901226 0.50000000000000 69.723 > 3 12 Ga 0.75043386618138 0.62899286901226 0.50000000000000 69.723 > 3 13 Ga 0.49956613381862 0.12100713098774 0.50000000000000 69.723 > 4 14 Ga 0.99956613381862 0.12100713098774 0.50000000000000 69.723 > 4 15 Ga 0.49956613381862 0.62100713098774 0.50000000000000 69.723 > 4 16 Ga 0.99956613381862 0.62100713098774 0.50000000000000 69.723 > 4 17 Ga 0.49956613381862 0.37899286901226 0.00000000000000 69.723 > 1 18 Ga 0.99956613381862 0.37899286901226 0.00000000000000 69.723 > 1 19 Ga 0.49956613381862 0.87899286901226 0.00000000000000 69.723 > 1 20 Ga 0.99956613381862 0.87899286901226 0.00000000000000 69.723 > 1 21 Ga 0.25043386618138 0.37100713098774 0.00000000000000 69.723 > 2 22 Ga 0.75043386618138 0.37100713098774 0.00000000000000 69.723 > 2 23 Ga 0.25043386618138 0.87100713098774 0.00000000000000 69.723 > 2 24 Ga 0.75043386618138 0.87100713098774 0.00000000000000 69.723 > 2 25 Ga 0.00043386618138 0.37899286901226 0.50000000000000 69.723 > 3 26 Ga 0.50043386618138 0.37899286901226 0.50000000000000 69.723 > 3 27 Ga 0.00043386618138 0.87899286901226 0.50000000000000 69.723 > 3 28 Ga 0.50043386618138 0.87899286901226 0.50000000000000 69.723 > 3 29 Ga 0.24956613381862 0.37100713098774 0.50000000000000 69.723 > 4 30 Ga 0.74956613381862 0.37100713098774 0.50000000000000 69.723 > 4 31 Ga 0.24956613381862 0.87100713098774 0.50000000000000 69.723 > 4 32 Ga 0.74956613381862 0.87100713098774 0.50000000000000 69.723 > 4 *33 Se 0.12500000000000 0.12500000000000 0.16458798429498 78.960 > 5 34 Se 0.62500000000000 0.12500000000000 0.16458798429498 78.960 > 5 35 Se 0.12500000000000 0.62500000000000 0.16458798429498 78.960 > 5 36 Se 0.62500000000000 0.62500000000000 0.16458798429498 78.960 > 5 37 Se 0.37500000000000 0.12500000000000 0.33541201570502 78.960 > 6 38 Se 0.87500000000000 0.12500000000000 0.33541201570502 78.960 > 6 39 Se 0.37500000000000 0.62500000000000 0.33541201570502 78.960 > 6 40 Se 0.87500000000000 0.62500000000000 0.33541201570502 78.960 > 6 *41 Se 0.13080948730603 0.04261914918695 0.50000000000000 78.960 > 7 42 Se 0.63080948730603 0.04261914918695 0.50000000000000 78.960 > 7 43 Se 0.13080948730603 0.54261914918695 0.50000000000000 78.960 > 7 44 Se 0.63080948730603 0.54261914918695 0.50000000000000 78.960 > 7 45 Se 0.11919051269397 0.20738085081305 0.50000000000000 78.960 > 8 46 Se 0.61919051269397 0.20738085081305 0.50000000000000 78.960 > 8 47 Se 0.11919051269397 0.70738085081305 0.50000000000000 78.960 > 8 48 Se 0.61919051269397 0.70738085081305 0.50000000000000 78.960 > 8 49 Se 0.38080948730603 0.20738085081305 0.00000000000000 78.960 > 9 50 Se 0.88080948730603 0.20738085081305 0.00000000000000 78.960 > 9 51 Se 0.38080948730603 0.70738085081305 0.00000000000000 78.960 > 9 52 Se 0.88080948730603 0.70738085081305 0.00000000000000 78.960 > 9 53 Se 0.36919051269397 0.04261914918695 0.00000000000000 78.960 > 10 54 Se 0.86919051269397 0.04261914918695 0.00000000000000 78.960 > 10 55 Se 0.36919051269397 0.54261914918695 0.00000000000000 78.960 > 10 56 Se 0.86919051269397 0.54261914918695 0.00000000000000 78.960 > 10 57 Se 0.12500000000000 0.12500000000000 0.83541201570502 78.960 > 11 58 Se 0.62500000000000 0.12500000000000 0.83541201570502 78.960 > 11 59 Se 0.12500000000000 0.62500000000000 0.83541201570502 78.960 > 11 60 Se 0.62500000000000 0.62500000000000 0.83541201570502 78.960 > 11 61 Se 0.37500000000000 0.12500000000000 0.66458798429498 78.960 > 12 62 Se 0.87500000000000 0.12500000000000 0.66458798429498 78.960 > 12 63 Se 0.37500000000000 0.62500000000000 0.66458798429498 78.960 > 12 64 Se 0.87500000000000 0.62500000000000 0.66458798429498 78.960 > 12 65 Se 0.37500000000000 0.37500000000000 0.16458798429498 78.960 > 5 66 Se 0.87500000000000 0.37500000000000 0.16458798429498 78.960 > 5 67 Se 0.37500000000000 0.87500000000000 0.16458798429498 78.960 > 5 68 Se 0.87500000000000 0.87500000000000 0.16458798429498 78.960 > 5 69 Se 0.12500000000000 0.37500000000000 0.33541201570502 78.960 > 6 70 Se 0.62500000000000 0.37500000000000 0.33541201570502 78.960 > 6 71 Se 0.12500000000000 0.87500000000000 0.33541201570502 78.960 > 6 72 Se 0.62500000000000 0.87500000000000 0.33541201570502 78.960 > 6 73 Se 0.38080948730603 0.29261914918695 0.50000000000000 78.960 > 7 74 Se 0.88080948730603 0.29261914918695 0.50000000000000 78.960 > 7 75 Se 0.38080948730603 0.79261914918695 0.50000000000000 78.960 > 7 76 Se 0.88080948730603 0.79261914918695 0.50000000000000 78.960 > 7 77 Se 0.36919051269397 0.45738085081305 0.50000000000000 78.960 > 8 78 Se 0.86919051269397 0.45738085081305 0.50000000000000 78.960 > 8 79 Se 0.36919051269397 0.95738085081305 0.50000000000000 78.960 > 8 80 Se 0.86919051269397 0.95738085081305 0.50000000000000 78.960 > 8 81 Se 0.13080948730603 0.45738085081305 0.00000000000000 78.960 > 9 82 Se 0.63080948730603 0.45738085081305 0.00000000000000 78.960 > 9 83 Se 0.13080948730603 0.95738085081305 0.00000000000000 78.960 > 9 84 Se 0.63080948730603 0.95738085081305 0.00000000000000 78.960 > 9 85 Se 0.11919051269397 0.29261914918695 0.00000000000000 78.960 > 10 86 Se 0.61919051269397 0.29261914918695 0.00000000000000 78.960 > 10 87 Se 0.11919051269397 0.79261914918695 0.00000000000000 78.960 > 10 88 Se 0.61919051269397 0.79261914918695 0.00000000000000 78.960 > 10 89 Se 0.37500000000000 0.37500000000000 0.83541201570502 78.960 > 11 90 Se 0.87500000000000 0.37500000000000 0.83541201570502 78.960 > 11 91 Se 0.37500000000000 0.87500000000000 0.83541201570502 78.960 > 11 92 Se 0.87500000000000 0.87500000000000 0.83541201570502 78.960 > 11 93 Se 0.12500000000000 0.37500000000000 0.66458798429498 78.960 > 12 94 Se 0.62500000000000 0.37500000000000 0.66458798429498 78.960 > 12 95 Se 0.12500000000000 0.87500000000000 0.66458798429498 78.960 > 12 96 Se 0.62500000000000 0.87500000000000 0.66458798429498 78.960 > 12 *97 Ba 0.25000000000000 0.00000000000000 0.25000000000000 137.327 > 13 98 Ba 0.75000000000000 0.00000000000000 0.25000000000000 137.327 > 13 99 Ba 0.25000000000000 0.50000000000000 0.25000000000000 137.327 > 13 100 Ba 0.75000000000000 0.50000000000000 0.25000000000000 137.327 > 13 101 Ba 0.25000000000000 0.00000000000000 0.75000000000000 137.327 > 14 102 Ba 0.75000000000000 0.00000000000000 0.75000000000000 137.327 > 14 103 Ba 0.25000000000000 0.50000000000000 0.75000000000000 137.327 > 14 104 Ba 0.75000000000000 0.50000000000000 0.75000000000000 137.327 > 14 105 Ba 0.00000000000000 0.25000000000000 0.25000000000000 137.327 > 13 106 Ba 0.50000000000000 0.25000000000000 0.25000000000000 137.327 > 13 107 Ba 0.00000000000000 0.75000000000000 0.25000000000000 137.327 > 13 108 Ba 0.50000000000000 0.75000000000000 0.25000000000000 137.327 > 13 109 Ba 0.00000000000000 0.25000000000000 0.75000000000000 137.327 > 14 110 Ba 0.50000000000000 0.25000000000000 0.75000000000000 137.327 > 14 111 Ba 0.00000000000000 0.75000000000000 0.75000000000000 137.327 > 14 112 Ba 0.50000000000000 0.75000000000000 0.75000000000000 137.327 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.3757118 0.0000000 0.0000000 0.0000000 5.8284084 0.0000000 0.0000000 0.0000000 5.9157969 -------------------------- Born effective charges -------------------------- 1 Ga 3.6580016 0.3127121 0.0000000 0.0252184 1.9646063 0.0000000 0.0000000 0.0000000 1.9413650 2 Ga 3.6580016 0.3127121 0.0000000 0.0252184 1.9646063 0.0000000 0.0000000 0.0000000 1.9413650 3 Ga 3.6580016 -0.3127121 0.0000000 -0.0252184 1.9646063 0.0000000 0.0000000 0.0000000 1.9413650 4 Ga 3.6580016 -0.3127121 0.0000000 -0.0252184 1.9646063 0.0000000 0.0000000 0.0000000 1.9413650 5 Se -2.3217756 0.3493132 0.0000000 0.3331165 -1.4845970 0.0000000 0.0000000 0.0000000 -2.0014710 6 Se -2.3217756 -0.3493132 0.0000000 -0.3331165 -1.4845970 0.0000000 0.0000000 0.0000000 -2.0014710 7 Se -2.3087083 0.2930852 0.0000000 0.2646539 -1.9929126 0.0000000 0.0000000 0.0000000 -1.4811847 8 Se -2.3087083 0.2930852 0.0000000 0.2646539 -1.9929126 0.0000000 0.0000000 0.0000000 -1.4811847 9 Se -2.3087083 -0.2930852 0.0000000 -0.2646539 -1.9929126 0.0000000 0.0000000 0.0000000 -1.4811847 10 Se -2.3087083 -0.2930852 0.0000000 -0.2646539 -1.9929126 0.0000000 0.0000000 0.0000000 -1.4811847 11 Se -2.3217756 0.3493132 0.0000000 0.3331165 -1.4845970 0.0000000 0.0000000 0.0000000 -2.0014710 12 Se -2.3217756 -0.3493132 0.0000000 -0.3331165 -1.4845970 0.0000000 0.0000000 0.0000000 -2.0014710 13 Ba 1.9449646 0.0000000 0.0000000 0.0000000 3.0258067 0.0000000 0.0000000 0.0000000 3.0825813 14 Ba 1.9449646 0.0000000 0.0000000 0.0000000 3.0258067 0.0000000 0.0000000 0.0000000 3.0825813 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 8736/8736 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1024 Number of blocks in projector: 1024 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: 262 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 170 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 170 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 170 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 126 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 126 Use standard eigh solver. Tree of FC basis block matrices: - (1024, 1006), data: False |-- (126, 126), data: True |-- (126, 126), data: True |-- (170, 166), data: True |-- (170, 166), data: True |-- (170, 166), data: True |-- (262, 256), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 240 - Time: 1.036 Solver_block: 200 / 240 - Time: 1.051 Solver_block: 240 / 240 - Time: 0.481 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.596 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 8736/8736 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1024 Number of blocks in projector: 1024 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: 262 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 170 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 170 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 170 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 126 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 126 Use standard eigh solver. Tree of FC basis block matrices: - (1024, 1006), data: False |-- (126, 126), data: True |-- (126, 126), data: True |-- (170, 166), data: True |-- (170, 166), data: True |-- (170, 166), data: True |-- (262, 256), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:35:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:35:02]------------------------- 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): [2 2 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cccm (66) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.124299095000000 -5.614296200000000 0.000000000000000 b 3.124299095000000 5.614296200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.295891620000001 Atomic positions (fractional): 1 Ga 0.24114652961273 0.75711800566176 0.00000000000000 69.723 2 Ga 0.75885347038727 0.24288199433824 0.00000000000000 69.723 3 Ga 0.24288199433824 0.75885347038727 0.50000000000000 69.723 4 Ga 0.75711800566176 0.24114652961273 0.50000000000000 69.723 5 Se 0.00000000000000 0.50000000000000 0.16458798429498 78.960 6 Se 0.50000000000000 0.00000000000000 0.33541201570502 78.960 7 Se 0.17638067623817 0.34685727298596 0.50000000000000 78.960 8 Se 0.82361932376183 0.65314272701404 0.50000000000000 78.960 9 Se 0.34685727298596 0.17638067623817 0.00000000000000 78.960 10 Se 0.65314272701404 0.82361932376183 0.00000000000000 78.960 11 Se 0.00000000000000 0.50000000000000 0.83541201570502 78.960 12 Se 0.50000000000000 0.00000000000000 0.66458798429498 78.960 13 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 14 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.497196379999998 0.000000000000000 0.000000000000000 b 0.000000000000000 22.457184800000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.295891620000001 Atomic positions (fractional): 1 Ga 0.24956613381862 0.12899286901226 0.00000000000000 69.723 > 1 2 Ga 0.74956613381862 0.12899286901226 0.00000000000000 69.723 > 1 3 Ga 0.24956613381862 0.62899286901226 0.00000000000000 69.723 > 1 4 Ga 0.74956613381862 0.62899286901226 0.00000000000000 69.723 > 1 5 Ga 0.00043386618138 0.12100713098774 0.00000000000000 69.723 > 5 6 Ga 0.50043386618138 0.12100713098774 0.00000000000000 69.723 > 5 7 Ga 0.00043386618138 0.62100713098774 0.00000000000000 69.723 > 5 8 Ga 0.50043386618138 0.62100713098774 0.00000000000000 69.723 > 5 9 Ga 0.25043386618138 0.12899286901226 0.50000000000000 69.723 > 9 10 Ga 0.75043386618138 0.12899286901226 0.50000000000000 69.723 > 9 11 Ga 0.25043386618138 0.62899286901226 0.50000000000000 69.723 > 9 12 Ga 0.75043386618138 0.62899286901226 0.50000000000000 69.723 > 9 13 Ga 0.49956613381862 0.12100713098774 0.50000000000000 69.723 > 13 14 Ga 0.99956613381862 0.12100713098774 0.50000000000000 69.723 > 13 15 Ga 0.49956613381862 0.62100713098774 0.50000000000000 69.723 > 13 16 Ga 0.99956613381862 0.62100713098774 0.50000000000000 69.723 > 13 17 Ga 0.49956613381862 0.37899286901226 0.00000000000000 69.723 > 1 18 Ga 0.99956613381862 0.37899286901226 0.00000000000000 69.723 > 1 19 Ga 0.49956613381862 0.87899286901226 0.00000000000000 69.723 > 1 20 Ga 0.99956613381862 0.87899286901226 0.00000000000000 69.723 > 1 21 Ga 0.25043386618138 0.37100713098774 0.00000000000000 69.723 > 5 22 Ga 0.75043386618138 0.37100713098774 0.00000000000000 69.723 > 5 23 Ga 0.25043386618138 0.87100713098774 0.00000000000000 69.723 > 5 24 Ga 0.75043386618138 0.87100713098774 0.00000000000000 69.723 > 5 25 Ga 0.00043386618138 0.37899286901226 0.50000000000000 69.723 > 9 26 Ga 0.50043386618138 0.37899286901226 0.50000000000000 69.723 > 9 27 Ga 0.00043386618138 0.87899286901226 0.50000000000000 69.723 > 9 28 Ga 0.50043386618138 0.87899286901226 0.50000000000000 69.723 > 9 29 Ga 0.24956613381862 0.37100713098774 0.50000000000000 69.723 > 13 30 Ga 0.74956613381862 0.37100713098774 0.50000000000000 69.723 > 13 31 Ga 0.24956613381862 0.87100713098774 0.50000000000000 69.723 > 13 32 Ga 0.74956613381862 0.87100713098774 0.50000000000000 69.723 > 13 33 Se 0.12500000000000 0.12500000000000 0.16458798429498 78.960 > 33 34 Se 0.62500000000000 0.12500000000000 0.16458798429498 78.960 > 33 35 Se 0.12500000000000 0.62500000000000 0.16458798429498 78.960 > 33 36 Se 0.62500000000000 0.62500000000000 0.16458798429498 78.960 > 33 37 Se 0.37500000000000 0.12500000000000 0.33541201570502 78.960 > 37 38 Se 0.87500000000000 0.12500000000000 0.33541201570502 78.960 > 37 39 Se 0.37500000000000 0.62500000000000 0.33541201570502 78.960 > 37 40 Se 0.87500000000000 0.62500000000000 0.33541201570502 78.960 > 37 41 Se 0.13080948730603 0.04261914918695 0.50000000000000 78.960 > 41 42 Se 0.63080948730603 0.04261914918695 0.50000000000000 78.960 > 41 43 Se 0.13080948730603 0.54261914918695 0.50000000000000 78.960 > 41 44 Se 0.63080948730603 0.54261914918695 0.50000000000000 78.960 > 41 45 Se 0.11919051269397 0.20738085081305 0.50000000000000 78.960 > 45 46 Se 0.61919051269397 0.20738085081305 0.50000000000000 78.960 > 45 47 Se 0.11919051269397 0.70738085081305 0.50000000000000 78.960 > 45 48 Se 0.61919051269397 0.70738085081305 0.50000000000000 78.960 > 45 49 Se 0.38080948730603 0.20738085081305 0.00000000000000 78.960 > 49 50 Se 0.88080948730603 0.20738085081305 0.00000000000000 78.960 > 49 51 Se 0.38080948730603 0.70738085081305 0.00000000000000 78.960 > 49 52 Se 0.88080948730603 0.70738085081305 0.00000000000000 78.960 > 49 53 Se 0.36919051269397 0.04261914918695 0.00000000000000 78.960 > 53 54 Se 0.86919051269397 0.04261914918695 0.00000000000000 78.960 > 53 55 Se 0.36919051269397 0.54261914918695 0.00000000000000 78.960 > 53 56 Se 0.86919051269397 0.54261914918695 0.00000000000000 78.960 > 53 57 Se 0.12500000000000 0.12500000000000 0.83541201570502 78.960 > 57 58 Se 0.62500000000000 0.12500000000000 0.83541201570502 78.960 > 57 59 Se 0.12500000000000 0.62500000000000 0.83541201570502 78.960 > 57 60 Se 0.62500000000000 0.62500000000000 0.83541201570502 78.960 > 57 61 Se 0.37500000000000 0.12500000000000 0.66458798429498 78.960 > 61 62 Se 0.87500000000000 0.12500000000000 0.66458798429498 78.960 > 61 63 Se 0.37500000000000 0.62500000000000 0.66458798429498 78.960 > 61 64 Se 0.87500000000000 0.62500000000000 0.66458798429498 78.960 > 61 65 Se 0.37500000000000 0.37500000000000 0.16458798429498 78.960 > 33 66 Se 0.87500000000000 0.37500000000000 0.16458798429498 78.960 > 33 67 Se 0.37500000000000 0.87500000000000 0.16458798429498 78.960 > 33 68 Se 0.87500000000000 0.87500000000000 0.16458798429498 78.960 > 33 69 Se 0.12500000000000 0.37500000000000 0.33541201570502 78.960 > 37 70 Se 0.62500000000000 0.37500000000000 0.33541201570502 78.960 > 37 71 Se 0.12500000000000 0.87500000000000 0.33541201570502 78.960 > 37 72 Se 0.62500000000000 0.87500000000000 0.33541201570502 78.960 > 37 73 Se 0.38080948730603 0.29261914918695 0.50000000000000 78.960 > 41 74 Se 0.88080948730603 0.29261914918695 0.50000000000000 78.960 > 41 75 Se 0.38080948730603 0.79261914918695 0.50000000000000 78.960 > 41 76 Se 0.88080948730603 0.79261914918695 0.50000000000000 78.960 > 41 77 Se 0.36919051269397 0.45738085081305 0.50000000000000 78.960 > 45 78 Se 0.86919051269397 0.45738085081305 0.50000000000000 78.960 > 45 79 Se 0.36919051269397 0.95738085081305 0.50000000000000 78.960 > 45 80 Se 0.86919051269397 0.95738085081305 0.50000000000000 78.960 > 45 81 Se 0.13080948730603 0.45738085081305 0.00000000000000 78.960 > 49 82 Se 0.63080948730603 0.45738085081305 0.00000000000000 78.960 > 49 83 Se 0.13080948730603 0.95738085081305 0.00000000000000 78.960 > 49 84 Se 0.63080948730603 0.95738085081305 0.00000000000000 78.960 > 49 85 Se 0.11919051269397 0.29261914918695 0.00000000000000 78.960 > 53 86 Se 0.61919051269397 0.29261914918695 0.00000000000000 78.960 > 53 87 Se 0.11919051269397 0.79261914918695 0.00000000000000 78.960 > 53 88 Se 0.61919051269397 0.79261914918695 0.00000000000000 78.960 > 53 89 Se 0.37500000000000 0.37500000000000 0.83541201570502 78.960 > 57 90 Se 0.87500000000000 0.37500000000000 0.83541201570502 78.960 > 57 91 Se 0.37500000000000 0.87500000000000 0.83541201570502 78.960 > 57 92 Se 0.87500000000000 0.87500000000000 0.83541201570502 78.960 > 57 93 Se 0.12500000000000 0.37500000000000 0.66458798429498 78.960 > 61 94 Se 0.62500000000000 0.37500000000000 0.66458798429498 78.960 > 61 95 Se 0.12500000000000 0.87500000000000 0.66458798429498 78.960 > 61 96 Se 0.62500000000000 0.87500000000000 0.66458798429498 78.960 > 61 97 Ba 0.25000000000000 0.00000000000000 0.25000000000000 137.327 > 97 98 Ba 0.75000000000000 0.00000000000000 0.25000000000000 137.327 > 97 99 Ba 0.25000000000000 0.50000000000000 0.25000000000000 137.327 > 97 100 Ba 0.75000000000000 0.50000000000000 0.25000000000000 137.327 > 97 101 Ba 0.25000000000000 0.00000000000000 0.75000000000000 137.327 > 101 102 Ba 0.75000000000000 0.00000000000000 0.75000000000000 137.327 > 101 103 Ba 0.25000000000000 0.50000000000000 0.75000000000000 137.327 > 101 104 Ba 0.75000000000000 0.50000000000000 0.75000000000000 137.327 > 101 105 Ba 0.00000000000000 0.25000000000000 0.25000000000000 137.327 > 97 106 Ba 0.50000000000000 0.25000000000000 0.25000000000000 137.327 > 97 107 Ba 0.00000000000000 0.75000000000000 0.25000000000000 137.327 > 97 108 Ba 0.50000000000000 0.75000000000000 0.25000000000000 137.327 > 97 109 Ba 0.00000000000000 0.25000000000000 0.75000000000000 137.327 > 101 110 Ba 0.50000000000000 0.25000000000000 0.75000000000000 137.327 > 101 111 Ba 0.00000000000000 0.75000000000000 0.75000000000000 137.327 > 101 112 Ba 0.50000000000000 0.75000000000000 0.75000000000000 137.327 > 101 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.3757118 0.0000000 0.0000000 0.0000000 5.8284084 0.0000000 0.0000000 0.0000000 5.9157969 -------------------------- Born effective charges -------------------------- 1 Ga 3.6580016 0.3127121 0.0000000 0.0252184 1.9646063 0.0000000 0.0000000 0.0000000 1.9413650 2 Ga 3.6580016 0.3127121 0.0000000 0.0252184 1.9646063 0.0000000 0.0000000 0.0000000 1.9413650 3 Ga 3.6580016 -0.3127121 0.0000000 -0.0252184 1.9646063 0.0000000 0.0000000 0.0000000 1.9413650 4 Ga 3.6580016 -0.3127121 0.0000000 -0.0252184 1.9646063 0.0000000 0.0000000 0.0000000 1.9413650 5 Se -2.3217756 0.3493132 0.0000000 0.3331165 -1.4845970 0.0000000 0.0000000 0.0000000 -2.0014710 6 Se -2.3217756 -0.3493132 0.0000000 -0.3331165 -1.4845970 0.0000000 0.0000000 0.0000000 -2.0014710 7 Se -2.3087083 0.2930852 0.0000000 0.2646539 -1.9929126 0.0000000 0.0000000 0.0000000 -1.4811847 8 Se -2.3087083 0.2930852 0.0000000 0.2646539 -1.9929126 0.0000000 0.0000000 0.0000000 -1.4811847 9 Se -2.3087083 -0.2930852 0.0000000 -0.2646539 -1.9929126 0.0000000 0.0000000 0.0000000 -1.4811847 10 Se -2.3087083 -0.2930852 0.0000000 -0.2646539 -1.9929126 0.0000000 0.0000000 0.0000000 -1.4811847 11 Se -2.3217756 0.3493132 0.0000000 0.3331165 -1.4845970 0.0000000 0.0000000 0.0000000 -2.0014710 12 Se -2.3217756 -0.3493132 0.0000000 -0.3331165 -1.4845970 0.0000000 0.0000000 0.0000000 -2.0014710 13 Ba 1.9449646 0.0000000 0.0000000 0.0000000 3.0258067 0.0000000 0.0000000 0.0000000 3.0825813 14 Ba 1.9449646 0.0000000 0.0000000 0.0000000 3.0258067 0.0000000 0.0000000 0.0000000 3.0825813 ---------------------------------------------------------------------------- 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[ 33, 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[ 41, 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[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:35:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:35:16]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cccm (66) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.124299095000000 -5.614296200000000 0.000000000000000 b 3.124299095000000 5.614296200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.295891620000001 Atomic positions (fractional): 1 Ga 0.24114652961273 0.75711800566176 0.00000000000000 69.723 2 Ga 0.75885347038727 0.24288199433824 0.00000000000000 69.723 3 Ga 0.24288199433824 0.75885347038727 0.50000000000000 69.723 4 Ga 0.75711800566176 0.24114652961273 0.50000000000000 69.723 5 Se 0.00000000000000 0.50000000000000 0.16458798429498 78.960 6 Se 0.50000000000000 0.00000000000000 0.33541201570502 78.960 7 Se 0.17638067623817 0.34685727298596 0.50000000000000 78.960 8 Se 0.82361932376183 0.65314272701404 0.50000000000000 78.960 9 Se 0.34685727298596 0.17638067623817 0.00000000000000 78.960 10 Se 0.65314272701404 0.82361932376183 0.00000000000000 78.960 11 Se 0.00000000000000 0.50000000000000 0.83541201570502 78.960 12 Se 0.50000000000000 0.00000000000000 0.66458798429498 78.960 13 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 14 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.497196379999998 0.000000000000000 0.000000000000000 b 0.000000000000000 22.457184800000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.295891620000001 Atomic positions (fractional): 1 Ga 0.24956613381862 0.12899286901226 0.00000000000000 69.723 > 1 2 Ga 0.74956613381862 0.12899286901226 0.00000000000000 69.723 > 1 3 Ga 0.24956613381862 0.62899286901226 0.00000000000000 69.723 > 1 4 Ga 0.74956613381862 0.62899286901226 0.00000000000000 69.723 > 1 5 Ga 0.00043386618138 0.12100713098774 0.00000000000000 69.723 > 5 6 Ga 0.50043386618138 0.12100713098774 0.00000000000000 69.723 > 5 7 Ga 0.00043386618138 0.62100713098774 0.00000000000000 69.723 > 5 8 Ga 0.50043386618138 0.62100713098774 0.00000000000000 69.723 > 5 9 Ga 0.25043386618138 0.12899286901226 0.50000000000000 69.723 > 9 10 Ga 0.75043386618138 0.12899286901226 0.50000000000000 69.723 > 9 11 Ga 0.25043386618138 0.62899286901226 0.50000000000000 69.723 > 9 12 Ga 0.75043386618138 0.62899286901226 0.50000000000000 69.723 > 9 13 Ga 0.49956613381862 0.12100713098774 0.50000000000000 69.723 > 13 14 Ga 0.99956613381862 0.12100713098774 0.50000000000000 69.723 > 13 15 Ga 0.49956613381862 0.62100713098774 0.50000000000000 69.723 > 13 16 Ga 0.99956613381862 0.62100713098774 0.50000000000000 69.723 > 13 17 Ga 0.49956613381862 0.37899286901226 0.00000000000000 69.723 > 1 18 Ga 0.99956613381862 0.37899286901226 0.00000000000000 69.723 > 1 19 Ga 0.49956613381862 0.87899286901226 0.00000000000000 69.723 > 1 20 Ga 0.99956613381862 0.87899286901226 0.00000000000000 69.723 > 1 21 Ga 0.25043386618138 0.37100713098774 0.00000000000000 69.723 > 5 22 Ga 0.75043386618138 0.37100713098774 0.00000000000000 69.723 > 5 23 Ga 0.25043386618138 0.87100713098774 0.00000000000000 69.723 > 5 24 Ga 0.75043386618138 0.87100713098774 0.00000000000000 69.723 > 5 25 Ga 0.00043386618138 0.37899286901226 0.50000000000000 69.723 > 9 26 Ga 0.50043386618138 0.37899286901226 0.50000000000000 69.723 > 9 27 Ga 0.00043386618138 0.87899286901226 0.50000000000000 69.723 > 9 28 Ga 0.50043386618138 0.87899286901226 0.50000000000000 69.723 > 9 29 Ga 0.24956613381862 0.37100713098774 0.50000000000000 69.723 > 13 30 Ga 0.74956613381862 0.37100713098774 0.50000000000000 69.723 > 13 31 Ga 0.24956613381862 0.87100713098774 0.50000000000000 69.723 > 13 32 Ga 0.74956613381862 0.87100713098774 0.50000000000000 69.723 > 13 33 Se 0.12500000000000 0.12500000000000 0.16458798429498 78.960 > 33 34 Se 0.62500000000000 0.12500000000000 0.16458798429498 78.960 > 33 35 Se 0.12500000000000 0.62500000000000 0.16458798429498 78.960 > 33 36 Se 0.62500000000000 0.62500000000000 0.16458798429498 78.960 > 33 37 Se 0.37500000000000 0.12500000000000 0.33541201570502 78.960 > 37 38 Se 0.87500000000000 0.12500000000000 0.33541201570502 78.960 > 37 39 Se 0.37500000000000 0.62500000000000 0.33541201570502 78.960 > 37 40 Se 0.87500000000000 0.62500000000000 0.33541201570502 78.960 > 37 41 Se 0.13080948730603 0.04261914918695 0.50000000000000 78.960 > 41 42 Se 0.63080948730603 0.04261914918695 0.50000000000000 78.960 > 41 43 Se 0.13080948730603 0.54261914918695 0.50000000000000 78.960 > 41 44 Se 0.63080948730603 0.54261914918695 0.50000000000000 78.960 > 41 45 Se 0.11919051269397 0.20738085081305 0.50000000000000 78.960 > 45 46 Se 0.61919051269397 0.20738085081305 0.50000000000000 78.960 > 45 47 Se 0.11919051269397 0.70738085081305 0.50000000000000 78.960 > 45 48 Se 0.61919051269397 0.70738085081305 0.50000000000000 78.960 > 45 49 Se 0.38080948730603 0.20738085081305 0.00000000000000 78.960 > 49 50 Se 0.88080948730603 0.20738085081305 0.00000000000000 78.960 > 49 51 Se 0.38080948730603 0.70738085081305 0.00000000000000 78.960 > 49 52 Se 0.88080948730603 0.70738085081305 0.00000000000000 78.960 > 49 53 Se 0.36919051269397 0.04261914918695 0.00000000000000 78.960 > 53 54 Se 0.86919051269397 0.04261914918695 0.00000000000000 78.960 > 53 55 Se 0.36919051269397 0.54261914918695 0.00000000000000 78.960 > 53 56 Se 0.86919051269397 0.54261914918695 0.00000000000000 78.960 > 53 57 Se 0.12500000000000 0.12500000000000 0.83541201570502 78.960 > 57 58 Se 0.62500000000000 0.12500000000000 0.83541201570502 78.960 > 57 59 Se 0.12500000000000 0.62500000000000 0.83541201570502 78.960 > 57 60 Se 0.62500000000000 0.62500000000000 0.83541201570502 78.960 > 57 61 Se 0.37500000000000 0.12500000000000 0.66458798429498 78.960 > 61 62 Se 0.87500000000000 0.12500000000000 0.66458798429498 78.960 > 61 63 Se 0.37500000000000 0.62500000000000 0.66458798429498 78.960 > 61 64 Se 0.87500000000000 0.62500000000000 0.66458798429498 78.960 > 61 65 Se 0.37500000000000 0.37500000000000 0.16458798429498 78.960 > 33 66 Se 0.87500000000000 0.37500000000000 0.16458798429498 78.960 > 33 67 Se 0.37500000000000 0.87500000000000 0.16458798429498 78.960 > 33 68 Se 0.87500000000000 0.87500000000000 0.16458798429498 78.960 > 33 69 Se 0.12500000000000 0.37500000000000 0.33541201570502 78.960 > 37 70 Se 0.62500000000000 0.37500000000000 0.33541201570502 78.960 > 37 71 Se 0.12500000000000 0.87500000000000 0.33541201570502 78.960 > 37 72 Se 0.62500000000000 0.87500000000000 0.33541201570502 78.960 > 37 73 Se 0.38080948730603 0.29261914918695 0.50000000000000 78.960 > 41 74 Se 0.88080948730603 0.29261914918695 0.50000000000000 78.960 > 41 75 Se 0.38080948730603 0.79261914918695 0.50000000000000 78.960 > 41 76 Se 0.88080948730603 0.79261914918695 0.50000000000000 78.960 > 41 77 Se 0.36919051269397 0.45738085081305 0.50000000000000 78.960 > 45 78 Se 0.86919051269397 0.45738085081305 0.50000000000000 78.960 > 45 79 Se 0.36919051269397 0.95738085081305 0.50000000000000 78.960 > 45 80 Se 0.86919051269397 0.95738085081305 0.50000000000000 78.960 > 45 81 Se 0.13080948730603 0.45738085081305 0.00000000000000 78.960 > 49 82 Se 0.63080948730603 0.45738085081305 0.00000000000000 78.960 > 49 83 Se 0.13080948730603 0.95738085081305 0.00000000000000 78.960 > 49 84 Se 0.63080948730603 0.95738085081305 0.00000000000000 78.960 > 49 85 Se 0.11919051269397 0.29261914918695 0.00000000000000 78.960 > 53 86 Se 0.61919051269397 0.29261914918695 0.00000000000000 78.960 > 53 87 Se 0.11919051269397 0.79261914918695 0.00000000000000 78.960 > 53 88 Se 0.61919051269397 0.79261914918695 0.00000000000000 78.960 > 53 89 Se 0.37500000000000 0.37500000000000 0.83541201570502 78.960 > 57 90 Se 0.87500000000000 0.37500000000000 0.83541201570502 78.960 > 57 91 Se 0.37500000000000 0.87500000000000 0.83541201570502 78.960 > 57 92 Se 0.87500000000000 0.87500000000000 0.83541201570502 78.960 > 57 93 Se 0.12500000000000 0.37500000000000 0.66458798429498 78.960 > 61 94 Se 0.62500000000000 0.37500000000000 0.66458798429498 78.960 > 61 95 Se 0.12500000000000 0.87500000000000 0.66458798429498 78.960 > 61 96 Se 0.62500000000000 0.87500000000000 0.66458798429498 78.960 > 61 97 Ba 0.25000000000000 0.00000000000000 0.25000000000000 137.327 > 97 98 Ba 0.75000000000000 0.00000000000000 0.25000000000000 137.327 > 97 99 Ba 0.25000000000000 0.50000000000000 0.25000000000000 137.327 > 97 100 Ba 0.75000000000000 0.50000000000000 0.25000000000000 137.327 > 97 101 Ba 0.25000000000000 0.00000000000000 0.75000000000000 137.327 > 101 102 Ba 0.75000000000000 0.00000000000000 0.75000000000000 137.327 > 101 103 Ba 0.25000000000000 0.50000000000000 0.75000000000000 137.327 > 101 104 Ba 0.75000000000000 0.50000000000000 0.75000000000000 137.327 > 101 105 Ba 0.00000000000000 0.25000000000000 0.25000000000000 137.327 > 97 106 Ba 0.50000000000000 0.25000000000000 0.25000000000000 137.327 > 97 107 Ba 0.00000000000000 0.75000000000000 0.25000000000000 137.327 > 97 108 Ba 0.50000000000000 0.75000000000000 0.25000000000000 137.327 > 97 109 Ba 0.00000000000000 0.25000000000000 0.75000000000000 137.327 > 101 110 Ba 0.50000000000000 0.25000000000000 0.75000000000000 137.327 > 101 111 Ba 0.00000000000000 0.75000000000000 0.75000000000000 137.327 > 101 112 Ba 0.50000000000000 0.75000000000000 0.75000000000000 137.327 > 101 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.3757118 0.0000000 0.0000000 0.0000000 5.8284084 0.0000000 0.0000000 0.0000000 5.9157969 -------------------------- Born effective charges -------------------------- 1 Ga 3.6580016 0.3127121 0.0000000 0.0252184 1.9646063 0.0000000 0.0000000 0.0000000 1.9413650 2 Ga 3.6580016 0.3127121 0.0000000 0.0252184 1.9646063 0.0000000 0.0000000 0.0000000 1.9413650 3 Ga 3.6580016 -0.3127121 0.0000000 -0.0252184 1.9646063 0.0000000 0.0000000 0.0000000 1.9413650 4 Ga 3.6580016 -0.3127121 0.0000000 -0.0252184 1.9646063 0.0000000 0.0000000 0.0000000 1.9413650 5 Se -2.3217756 0.3493132 0.0000000 0.3331165 -1.4845970 0.0000000 0.0000000 0.0000000 -2.0014710 6 Se -2.3217756 -0.3493132 0.0000000 -0.3331165 -1.4845970 0.0000000 0.0000000 0.0000000 -2.0014710 7 Se -2.3087083 0.2930852 0.0000000 0.2646539 -1.9929126 0.0000000 0.0000000 0.0000000 -1.4811847 8 Se -2.3087083 0.2930852 0.0000000 0.2646539 -1.9929126 0.0000000 0.0000000 0.0000000 -1.4811847 9 Se -2.3087083 -0.2930852 0.0000000 -0.2646539 -1.9929126 0.0000000 0.0000000 0.0000000 -1.4811847 10 Se -2.3087083 -0.2930852 0.0000000 -0.2646539 -1.9929126 0.0000000 0.0000000 0.0000000 -1.4811847 11 Se -2.3217756 0.3493132 0.0000000 0.3331165 -1.4845970 0.0000000 0.0000000 0.0000000 -2.0014710 12 Se -2.3217756 -0.3493132 0.0000000 -0.3331165 -1.4845970 0.0000000 0.0000000 0.0000000 -2.0014710 13 Ba 1.9449646 0.0000000 0.0000000 0.0000000 3.0258067 0.0000000 0.0000000 0.0000000 3.0825813 14 Ba 1.9449646 0.0000000 0.0000000 0.0000000 3.0258067 0.0000000 0.0000000 0.0000000 3.0825813 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.57, Number of G-points: 317, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/75) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.926 ( 0.000 0.000 0.000) 0.000 1.238 ( 0.000 0.000 0.000) 0.000 1.347 ( 0.000 0.000 0.000) 0.000 1.547 ( 0.000 0.000 0.000) 0.000 1.696 ( 0.000 0.000 0.000) 0.000 1.816 ( 0.000 0.000 0.000) 0.000 2.051 ( 0.000 0.000 0.000) 0.000 2.268 ( 0.000 0.000 0.000) 0.000 2.369 ( 0.000 0.000 0.000) 0.000 2.435 ( 0.000 0.000 0.000) 0.000 2.471 ( 0.000 0.000 0.000) 0.000 2.605 ( 0.000 0.000 0.000) 0.000 2.913 ( 0.000 0.000 0.000) 0.000 3.169 ( 0.000 0.000 0.000) 0.000 3.208 ( 0.000 0.000 0.000) 0.000 3.499 ( 0.000 0.000 0.000) 0.000 3.591 ( 0.000 0.000 0.000) 0.000 3.702 ( 0.000 0.000 0.000) 0.000 3.793 ( 0.000 0.000 0.000) 0.000 3.917 ( 0.000 0.000 0.000) 0.000 4.002 ( 0.000 0.000 0.000) 0.000 4.311 ( 0.000 0.000 0.000) 0.000 4.362 ( 0.000 0.000 0.000) 0.000 5.040 ( 0.000 0.000 0.000) 0.000 5.132 ( 0.000 0.000 0.000) 0.000 5.774 ( 0.000 0.000 0.000) 0.000 5.778 ( 0.000 0.000 0.000) 0.000 5.960 ( 0.000 0.000 0.000) 0.000 6.046 ( 0.000 0.000 0.000) 0.000 6.123 ( 0.000 0.000 0.000) 0.000 6.171 ( 0.000 0.000 0.000) 0.000 6.263 ( 0.000 0.000 0.000) 0.000 6.287 ( 0.000 0.000 0.000) 0.000 7.308 ( 0.000 0.000 0.000) 0.000 7.390 ( 0.000 0.000 0.000) 0.000 7.399 ( 0.000 0.000 0.000) 0.000 7.910 ( 0.000 0.000 0.000) 0.000 8.445 ( 0.000 0.000 0.000) 0.000 8.493 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/75) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.322 ( 13.064 -8.811 0.000) 15.758 0.409 ( 15.480 -11.362 0.000) 19.203 0.729 ( 33.690 -10.326 0.000) 35.237 0.968 ( 2.020 -4.033 0.000) 4.511 1.382 ( 13.860 -1.222 0.000) 13.914 1.407 ( 5.650 -1.386 0.000) 5.817 1.503 ( 1.230 7.833 0.000) 7.929 1.763 ( 0.071 -9.902 0.000) 9.902 1.873 ( 1.006 2.562 0.000) 2.752 2.060 ( 0.644 -0.088 0.000) 0.650 2.274 ( -0.185 -2.153 0.000) 2.161 2.335 ( -2.866 -0.660 0.000) 2.941 2.447 ( -0.495 3.986 0.000) 4.016 2.479 ( -2.374 -5.184 0.000) 5.702 2.580 ( -2.246 0.481 0.000) 2.297 2.914 ( 0.434 0.393 0.000) 0.586 3.144 ( -4.078 3.614 0.000) 5.449 3.180 ( 0.202 -1.751 0.000) 1.763 3.423 ( -5.342 -0.337 0.000) 5.352 3.676 ( 6.387 0.699 0.000) 6.425 3.706 ( -0.983 0.091 0.000) 0.987 3.795 ( -8.311 -5.501 0.000) 9.966 3.885 ( -2.740 0.594 0.000) 2.804 4.021 ( 1.769 0.333 0.000) 1.800 4.183 ( -12.466 0.318 0.000) 12.470 4.315 ( -5.791 -2.259 0.000) 6.217 5.116 ( 7.046 -0.270 0.000) 7.052 5.187 ( 4.583 -0.574 0.000) 4.619 5.754 ( -1.928 0.305 0.000) 1.952 5.772 ( -0.790 -0.182 0.000) 0.810 5.967 ( 0.697 -0.066 0.000) 0.701 6.048 ( 0.172 -0.023 0.000) 0.174 6.105 ( -1.403 1.580 0.000) 2.113 6.139 ( -1.578 -0.416 0.000) 1.632 6.432 ( 13.584 0.303 0.000) 13.587 6.984 ( 13.633 13.396 0.000) 19.113 7.319 ( 1.160 -0.128 0.000) 1.167 7.430 ( 2.985 -0.999 0.000) 3.147 7.876 ( -3.383 0.303 0.000) 3.396 8.032 ( 3.913 5.845 0.000) 7.034 8.408 ( -4.207 -0.293 0.000) 4.217 8.458 ( -3.786 -0.130 0.000) 3.788 ======================= Grid point 2 (3/75) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 12.021 -8.846 0.000) 14.925 0.750 ( 11.632 -7.329 0.000) 13.748 1.058 ( 1.866 -6.469 0.000) 6.733 1.349 ( 20.835 -11.055 0.000) 23.586 1.471 ( 3.219 6.148 0.000) 6.939 1.565 ( 12.267 0.306 0.000) 12.271 1.700 ( 19.241 -0.532 0.000) 19.249 1.845 ( -1.216 -6.954 0.000) 7.059 1.887 ( 5.013 1.824 0.000) 5.335 2.054 ( -1.420 1.195 0.000) 1.856 2.310 ( -1.372 -2.147 0.000) 2.548 2.326 ( 1.859 -6.423 0.000) 6.686 2.381 ( -1.264 5.315 0.000) 5.463 2.454 ( -5.051 -2.638 0.000) 5.699 2.525 ( -2.446 1.315 0.000) 2.777 2.927 ( 2.345 1.577 0.000) 2.826 3.044 ( -2.250 3.557 0.000) 4.208 3.209 ( 1.074 -1.376 0.000) 1.746 3.343 ( -4.753 -2.000 0.000) 5.157 3.641 ( -8.655 -0.464 0.000) 8.667 3.673 ( -9.096 -2.809 0.000) 9.520 3.749 ( 1.390 2.658 0.000) 2.999 3.834 ( -0.677 -0.172 0.000) 0.698 3.944 ( -11.603 -0.297 0.000) 11.607 4.047 ( 1.697 0.745 0.000) 1.853 4.220 ( -6.751 -1.673 0.000) 6.955 5.255 ( 7.754 -0.279 0.000) 7.759 5.289 ( 6.120 -0.043 0.000) 6.121 5.708 ( -2.698 0.401 0.000) 2.728 5.750 ( -2.082 -0.126 0.000) 2.086 5.985 ( 1.178 -0.125 0.000) 1.184 6.051 ( 0.163 -0.013 0.000) 0.164 6.057 ( -1.373 2.102 0.000) 2.510 6.129 ( -0.638 -1.057 0.000) 1.235 6.702 ( 16.331 1.092 0.000) 16.368 7.119 ( 8.886 1.407 0.000) 8.996 7.352 ( 2.357 -0.426 0.000) 2.396 7.512 ( 5.166 -0.634 0.000) 5.205 7.794 ( -5.054 0.486 0.000) 5.078 8.036 ( 2.296 5.918 0.000) 6.347 8.309 ( -7.230 -0.736 0.000) 7.268 8.373 ( -5.893 -1.156 0.000) 6.006 ======================= Grid point 3 (4/75) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( 9.749 -7.972 0.000) 12.593 0.942 ( 4.815 -1.859 0.000) 5.161 1.156 ( 1.949 -6.272 0.000) 6.568 1.490 ( 3.802 3.453 0.000) 5.137 1.646 ( 6.314 -9.452 0.000) 11.367 1.744 ( 4.808 0.226 0.000) 4.814 1.847 ( -2.969 -1.730 0.000) 3.437 1.979 ( -4.400 2.679 0.000) 5.152 2.016 ( 13.123 0.747 0.000) 13.144 2.134 ( 22.304 2.720 0.000) 22.470 2.291 ( -2.838 -1.031 0.000) 3.019 2.314 ( -1.095 3.423 0.000) 3.594 2.387 ( -1.380 0.065 0.000) 1.382 2.459 ( 3.852 -8.369 0.000) 9.213 2.525 ( 3.812 -2.314 0.000) 4.459 2.967 ( 4.601 3.093 0.000) 5.544 2.974 ( -2.492 4.714 0.000) 5.332 3.206 ( -2.924 0.369 0.000) 2.947 3.325 ( 0.069 -4.245 0.000) 4.245 3.425 ( -16.248 -2.310 0.000) 16.412 3.499 ( -12.799 -4.135 0.000) 13.451 3.665 ( -4.733 3.981 0.000) 6.185 3.841 ( -1.765 -1.159 0.000) 2.111 3.874 ( 2.356 -0.903 0.000) 2.523 4.063 ( 1.053 0.994 0.000) 1.448 4.120 ( -4.879 0.417 0.000) 4.897 5.386 ( 6.426 -0.275 0.000) 6.432 5.400 ( 6.251 -0.259 0.000) 6.257 5.652 ( -3.335 0.171 0.000) 3.339 5.697 ( -3.706 0.413 0.000) 3.729 6.009 ( 1.267 -0.136 0.000) 1.274 6.024 ( -0.391 1.289 0.000) 1.347 6.052 ( -0.086 0.021 0.000) 0.088 6.135 ( 0.017 -1.112 0.000) 1.113 6.961 ( 13.336 0.832 0.000) 13.362 7.246 ( 4.867 -1.412 0.000) 5.068 7.411 ( 3.488 -0.854 0.000) 3.591 7.622 ( 7.333 1.065 0.000) 7.410 7.695 ( -5.281 0.755 0.000) 5.334 7.970 ( -2.867 6.152 0.000) 6.787 8.172 ( -8.905 -0.664 0.000) 8.930 8.308 ( -2.841 -2.566 0.000) 3.828 ======================= Grid point 4 (5/75) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( 0.554 0.129 0.000) 0.569 1.112 ( 4.528 -4.049 0.000) 6.074 1.234 ( 1.144 -2.630 0.000) 2.868 1.520 ( 1.714 1.119 0.000) 2.047 1.780 ( 0.135 -3.378 0.000) 3.381 1.801 ( -1.754 0.800 0.000) 1.928 1.849 ( 8.684 -0.504 0.000) 8.698 1.880 ( -3.079 1.307 0.000) 3.345 2.017 ( -7.187 0.687 0.000) 7.220 2.279 ( -0.375 1.052 0.000) 1.116 2.326 ( 1.186 0.936 0.000) 1.511 2.398 ( 7.314 -0.885 0.000) 7.368 2.446 ( 7.834 0.175 0.000) 7.836 2.586 ( 2.124 -4.270 0.000) 4.769 2.724 ( 12.205 -0.308 0.000) 12.209 2.852 ( -2.347 4.513 0.000) 5.087 3.019 ( 4.327 3.265 0.000) 5.421 3.134 ( -4.330 -1.287 0.000) 4.517 3.145 ( -17.069 -3.489 0.000) 17.422 3.354 ( -5.902 -1.915 0.000) 6.205 3.399 ( 3.146 -3.231 0.000) 4.510 3.538 ( -4.576 3.534 0.000) 5.782 3.855 ( 0.693 -1.312 0.000) 1.484 3.911 ( 0.884 -0.534 0.000) 1.033 4.048 ( -2.065 0.976 0.000) 2.284 4.067 ( 0.312 0.544 0.000) 0.627 5.491 ( 5.220 -0.150 0.000) 5.223 5.508 ( 5.003 -0.566 0.000) 5.034 5.584 ( -4.072 0.084 0.000) 4.073 5.616 ( -4.320 0.657 0.000) 4.370 6.015 ( 0.058 0.345 0.000) 0.350 6.030 ( 0.886 -0.088 0.000) 0.891 6.047 ( -0.421 0.047 0.000) 0.424 6.146 ( 0.153 -0.506 0.000) 0.529 7.137 ( 5.891 -0.010 0.000) 5.891 7.311 ( 1.259 -0.766 0.000) 1.474 7.490 ( 4.049 -1.067 0.000) 4.187 7.596 ( -4.631 0.998 0.000) 4.737 7.734 ( 5.343 1.738 0.000) 5.619 7.867 ( -1.681 2.229 0.000) 2.792 8.023 ( -7.251 -0.670 0.000) 7.282 8.304 ( -0.375 -1.105 0.000) 1.166 ======================= Grid point 10 (6/75) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( 14.398 0.000 0.000) 14.398 0.684 ( 18.632 0.000 0.000) 18.632 0.990 ( 2.598 0.000 0.000) 2.598 1.222 ( 21.143 0.000 0.000) 21.143 1.566 ( 13.429 0.000 0.000) 13.429 1.572 ( 0.639 0.000 0.000) 0.639 1.695 ( 20.059 0.000 0.000) 20.059 1.734 ( 3.250 0.000 0.000) 3.250 1.910 ( 5.116 0.000 0.000) 5.116 2.070 ( 0.099 0.000 0.000) 0.099 2.258 ( 0.021 0.000 0.000) 0.021 2.284 ( -1.753 -0.000 0.000) 1.753 2.422 ( -3.324 -0.000 0.000) 3.324 2.437 ( -2.788 -0.000 0.000) 2.788 2.536 ( -2.524 -0.000 0.000) 2.524 2.946 ( 3.076 0.000 0.000) 3.076 3.085 ( -3.282 -0.000 0.000) 3.282 3.186 ( 1.683 0.000 0.000) 1.683 3.328 ( -5.264 -0.000 0.000) 5.264 3.636 ( -8.164 -0.000 0.000) 8.164 3.638 ( -9.829 -0.000 0.000) 9.829 3.781 ( 4.532 0.000 0.000) 4.532 3.828 ( -3.915 -0.000 0.000) 3.915 3.945 ( -11.903 -0.000 0.000) 11.903 4.055 ( 1.741 0.000 0.000) 1.741 4.196 ( -5.460 -0.000 0.000) 5.460 5.253 ( 7.814 0.000 0.000) 7.814 5.288 ( 6.243 0.000 0.000) 6.243 5.713 ( -2.824 -0.000 0.000) 2.824 5.748 ( -1.857 -0.000 0.000) 1.857 5.984 ( 1.180 0.000 0.000) 1.180 6.051 ( 0.183 0.000 0.000) 0.183 6.093 ( -1.202 -0.000 0.000) 1.202 6.104 ( -1.448 -0.000 0.000) 1.448 6.717 ( 16.723 0.000 0.000) 16.723 7.119 ( 4.029 0.000 0.000) 4.029 7.348 ( 2.245 0.000 0.000) 2.245 7.517 ( 6.189 0.000 0.000) 6.189 7.799 ( -5.067 -0.000 0.000) 5.067 8.116 ( 2.202 0.000 0.000) 2.202 8.302 ( -6.911 -0.000 0.000) 6.911 8.358 ( -7.168 -0.000 0.000) 7.168 ======================= Grid point 11 (7/75) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( 12.766 -3.114 0.000) 13.141 0.985 ( 15.256 4.204 0.000) 15.825 1.064 ( 4.371 -2.588 0.000) 5.080 1.436 ( 2.848 -8.557 0.000) 9.018 1.557 ( 0.096 2.426 0.000) 2.428 1.762 ( 6.940 0.612 0.000) 6.967 1.811 ( 2.537 -1.309 0.000) 2.855 2.024 ( 13.849 0.163 0.000) 13.850 2.044 ( -1.749 2.987 0.000) 3.462 2.182 ( 22.876 1.795 0.000) 22.946 2.268 ( -1.906 -1.092 0.000) 2.197 2.299 ( 1.448 -5.185 0.000) 5.383 2.367 ( -0.038 -1.079 0.000) 1.079 2.368 ( -3.055 0.762 0.000) 3.148 2.510 ( 1.131 -0.018 0.000) 1.131 3.018 ( 5.619 1.645 0.000) 5.855 3.046 ( -1.080 2.171 0.000) 2.425 3.213 ( -3.018 0.209 0.000) 3.025 3.258 ( 0.549 -2.075 0.000) 2.147 3.387 ( -18.556 -1.313 0.000) 18.602 3.438 ( -12.004 -1.656 0.000) 12.117 3.736 ( -4.475 2.700 0.000) 5.226 3.829 ( -2.174 -0.232 0.000) 2.187 3.844 ( 1.531 -1.602 0.000) 2.216 4.078 ( 1.027 0.417 0.000) 1.108 4.118 ( -3.814 -0.281 0.000) 3.824 5.383 ( 6.682 -0.052 0.000) 6.682 5.398 ( 5.976 -0.032 0.000) 5.976 5.655 ( -3.555 0.112 0.000) 3.556 5.702 ( -3.289 0.160 0.000) 3.293 6.007 ( 1.306 -0.058 0.000) 1.307 6.053 ( -0.061 0.010 0.000) 0.062 6.059 ( -0.682 2.057 0.000) 2.167 6.103 ( -0.444 -2.007 0.000) 2.056 6.984 ( 13.165 1.037 0.000) 13.206 7.203 ( 3.991 -1.908 0.000) 4.424 7.399 ( 3.350 -0.308 0.000) 3.364 7.644 ( 8.276 0.726 0.000) 8.307 7.706 ( -5.150 0.286 0.000) 5.158 8.059 ( -8.053 2.001 0.000) 8.298 8.190 ( -7.003 2.509 0.000) 7.439 8.259 ( -1.238 -2.399 0.000) 2.699 ======================= Grid point 12 (8/75) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( 9.875 -2.942 0.000) 10.304 1.095 ( 6.393 10.057 0.000) 11.917 1.187 ( 6.265 -1.930 0.000) 6.555 1.533 ( -1.350 0.241 0.000) 1.371 1.613 ( 5.262 -12.008 0.000) 13.111 1.827 ( -0.399 1.855 0.000) 1.897 1.861 ( 5.879 0.854 0.000) 5.941 1.962 ( -1.215 5.889 0.000) 6.013 2.019 ( -9.701 -0.199 0.000) 9.703 2.275 ( -4.039 -1.212 0.000) 4.217 2.334 ( 5.353 -0.629 0.000) 5.390 2.388 ( 1.435 0.552 0.000) 1.538 2.454 ( 4.499 -7.610 0.000) 8.840 2.458 ( 8.330 0.542 0.000) 8.347 2.725 ( 16.280 0.260 0.000) 16.283 2.919 ( -9.158 2.346 0.000) 9.454 3.079 ( -15.318 -2.841 0.000) 15.580 3.091 ( 1.106 3.035 0.000) 3.231 3.123 ( -1.419 0.171 0.000) 1.429 3.341 ( 4.270 -2.490 0.000) 4.943 3.342 ( 1.168 0.258 0.000) 1.197 3.617 ( -4.860 3.996 0.000) 6.292 3.831 ( 1.261 -0.927 0.000) 1.565 3.877 ( -0.011 -2.476 0.000) 2.476 4.058 ( -2.923 0.198 0.000) 2.930 4.081 ( -0.080 0.679 0.000) 0.683 5.491 ( 5.445 0.057 0.000) 5.446 5.500 ( 5.090 -0.261 0.000) 5.096 5.587 ( -3.925 0.099 0.000) 3.926 5.628 ( -4.530 0.476 0.000) 4.555 6.028 ( 1.020 -0.042 0.000) 1.021 6.035 ( 0.006 1.641 0.000) 1.641 6.048 ( -0.467 0.016 0.000) 0.468 6.121 ( 0.163 -1.913 0.000) 1.920 7.151 ( 6.407 1.264 0.000) 6.530 7.279 ( 1.907 -2.120 0.000) 2.851 7.473 ( 4.342 -0.615 0.000) 4.385 7.613 ( -4.738 0.639 0.000) 4.781 7.770 ( 4.752 1.726 0.000) 5.056 7.878 ( -8.744 -0.779 0.000) 8.779 8.035 ( -5.983 1.299 0.000) 6.122 8.296 ( 2.614 0.168 0.000) 2.620 ======================= Grid point 13 (9/75) ======================= q-point: (-0.56 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( 4.392 9.201 0.000) 10.195 1.174 ( 3.471 1.874 0.000) 3.944 1.288 ( 4.413 2.638 0.000) 5.141 1.499 ( -2.920 -0.718 0.000) 3.007 1.767 ( -0.515 -2.895 0.000) 2.941 1.789 ( -0.511 0.087 0.000) 0.518 1.859 ( -4.584 -0.996 0.000) 4.691 1.928 ( 3.673 5.316 0.000) 6.461 1.976 ( 4.901 -3.154 0.000) 5.828 2.233 ( -3.141 -3.308 0.000) 4.562 2.329 ( -1.991 1.307 0.000) 2.381 2.388 ( -7.993 -1.310 0.000) 8.099 2.470 ( -8.389 2.159 0.000) 8.663 2.587 ( 2.720 -4.008 0.000) 4.844 2.738 ( -5.678 1.009 0.000) 5.767 2.745 ( -4.360 -6.013 0.000) 7.428 2.986 ( -6.300 -0.175 0.000) 6.302 3.177 ( 4.579 2.951 0.000) 5.448 3.207 ( 19.080 2.570 0.000) 19.252 3.423 ( 10.013 4.692 0.000) 11.058 3.438 ( 2.941 -0.796 0.000) 3.046 3.511 ( -1.226 2.190 0.000) 2.510 3.872 ( 1.858 0.173 0.000) 1.866 3.891 ( -1.286 -2.368 0.000) 2.695 4.023 ( -0.685 -1.320 0.000) 1.487 4.065 ( -1.071 0.257 0.000) 1.101 5.496 ( -4.860 0.288 0.000) 4.869 5.521 ( -5.033 0.661 0.000) 5.077 5.584 ( 4.258 0.100 0.000) 4.259 5.605 ( 4.154 -0.491 0.000) 4.183 6.022 ( -0.078 1.062 0.000) 1.065 6.032 ( -0.822 0.130 0.000) 0.832 6.046 ( 0.448 -0.088 0.000) 0.457 6.139 ( -0.047 -1.212 0.000) 1.213 7.153 ( -5.303 1.615 0.000) 5.544 7.304 ( -1.512 -1.507 0.000) 2.135 7.513 ( -3.533 1.160 0.000) 3.719 7.576 ( 4.297 -0.997 0.000) 4.411 7.705 ( -6.120 -1.110 0.000) 6.220 7.809 ( -3.428 -2.863 0.000) 4.466 8.053 ( 8.219 1.815 0.000) 8.417 8.334 ( 2.652 1.672 0.000) 3.135 ======================= Grid point 14 (10/75) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( 3.299 9.908 0.000) 10.443 1.096 ( -4.974 9.749 0.000) 10.945 1.286 ( 1.020 6.099 0.000) 6.184 1.446 ( -3.690 -0.456 0.000) 3.718 1.671 ( -8.391 -2.596 0.000) 8.784 1.845 ( 4.450 -2.327 0.000) 5.022 1.845 ( -0.033 5.415 0.000) 5.415 1.974 ( 5.206 2.433 0.000) 5.746 1.994 ( -9.747 -1.257 0.000) 9.828 2.085 ( -22.509 -1.925 0.000) 22.591 2.226 ( -2.462 -5.106 0.000) 5.668 2.310 ( 0.051 1.034 0.000) 1.035 2.351 ( 1.056 -3.010 0.000) 3.190 2.599 ( -1.093 4.645 0.000) 4.771 2.608 ( -2.908 5.220 0.000) 5.975 2.869 ( 4.437 -5.661 0.000) 7.193 2.907 ( -3.782 -2.545 0.000) 4.559 3.210 ( 1.424 1.087 0.000) 1.791 3.414 ( 0.839 4.412 0.000) 4.491 3.474 ( 13.502 2.553 0.000) 13.741 3.589 ( 12.770 4.804 0.000) 13.644 3.590 ( 4.792 -3.454 0.000) 5.907 3.871 ( -2.929 -1.178 0.000) 3.157 3.876 ( 1.621 2.267 0.000) 2.787 4.044 ( -1.506 -0.832 0.000) 1.720 4.090 ( 5.353 -2.747 0.000) 6.017 5.394 ( -6.033 0.517 0.000) 6.056 5.408 ( -6.590 0.518 0.000) 6.610 5.651 ( 3.320 0.151 0.000) 3.323 5.687 ( 4.141 -0.467 0.000) 4.168 6.011 ( -1.229 0.143 0.000) 1.237 6.012 ( -0.208 0.117 0.000) 0.239 6.052 ( 0.137 -0.018 0.000) 0.139 6.142 ( -0.429 -0.457 0.000) 0.626 6.959 ( -13.728 0.669 0.000) 13.745 7.233 ( -9.171 -2.726 0.000) 9.568 7.431 ( -3.752 1.105 0.000) 3.911 7.618 ( -3.283 0.826 0.000) 3.386 7.678 ( 5.479 -0.924 0.000) 5.556 7.854 ( 2.478 -5.171 0.000) 5.734 8.199 ( 9.194 1.734 0.000) 9.356 8.360 ( 2.901 2.551 0.000) 3.863 ======================= Grid point 15 (11/75) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( -8.279 12.903 0.000) 15.331 0.968 ( -2.303 13.738 0.000) 13.929 1.220 ( -0.132 8.929 0.000) 8.930 1.385 ( -3.803 -1.970 0.000) 4.283 1.544 ( -10.061 -1.895 0.000) 10.238 1.575 ( -19.910 9.589 0.000) 22.099 1.720 ( -17.212 1.611 0.000) 17.287 1.857 ( -2.929 -0.464 0.000) 2.965 1.941 ( 4.767 1.649 0.000) 5.044 2.040 ( 3.195 0.445 0.000) 3.226 2.247 ( -1.954 -7.496 0.000) 7.746 2.347 ( 2.270 0.969 0.000) 2.468 2.464 ( 5.564 -3.524 0.000) 6.586 2.489 ( -2.359 9.180 0.000) 9.478 2.538 ( 1.957 5.099 0.000) 5.462 2.891 ( -1.039 -2.054 0.000) 2.302 2.969 ( 1.692 -3.744 0.000) 4.109 3.215 ( -0.192 -0.508 0.000) 0.543 3.411 ( 3.471 4.332 0.000) 5.551 3.639 ( 6.007 -0.705 0.000) 6.048 3.689 ( 1.145 -3.143 0.000) 3.345 3.732 ( 7.415 2.707 0.000) 7.893 3.827 ( -1.909 -0.948 0.000) 2.131 3.966 ( 11.631 1.934 0.000) 11.791 4.027 ( -1.726 -1.294 0.000) 2.158 4.233 ( 7.985 -0.612 0.000) 8.008 5.266 ( -7.460 0.778 0.000) 7.500 5.291 ( -6.143 0.151 0.000) 6.145 5.703 ( 2.656 -0.016 0.000) 2.656 5.751 ( 2.608 0.005 0.000) 2.608 5.988 ( -1.167 0.171 0.000) 1.180 6.021 ( 0.706 -1.382 0.000) 1.551 6.052 ( -0.113 0.031 0.000) 0.117 6.138 ( -0.266 -0.217 0.000) 0.343 6.689 ( -15.638 -0.072 0.000) 15.638 7.037 ( -17.516 -6.076 0.000) 18.540 7.364 ( -2.677 0.716 0.000) 2.771 7.571 ( 0.590 4.778 0.000) 4.814 7.781 ( 5.042 -0.787 0.000) 5.103 7.939 ( 1.215 -3.680 0.000) 3.875 8.330 ( 7.099 1.367 0.000) 7.230 8.400 ( 4.084 1.586 0.000) 4.381 ======================= Grid point 16 (12/75) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( -7.394 14.890 0.000) 16.625 0.707 ( -9.793 16.272 0.000) 18.991 1.041 ( -19.917 18.207 0.000) 26.984 1.110 ( -1.356 9.604 0.000) 9.699 1.370 ( -1.539 -4.676 0.000) 4.923 1.421 ( -12.183 2.408 0.000) 12.419 1.445 ( -4.206 2.025 0.000) 4.668 1.838 ( -1.119 -0.836 0.000) 1.397 1.958 ( 2.404 7.994 0.000) 8.348 2.065 ( 0.169 0.435 0.000) 0.467 2.308 ( -0.687 -8.975 0.000) 9.002 2.359 ( 1.551 1.702 0.000) 2.302 2.369 ( -1.084 7.433 0.000) 7.512 2.545 ( 2.396 -0.894 0.000) 2.557 2.583 ( 4.387 3.013 0.000) 5.322 2.901 ( 0.225 -0.904 0.000) 0.931 3.039 ( 1.792 -5.716 0.000) 5.991 3.216 ( 0.239 0.857 0.000) 0.890 3.448 ( 4.527 2.417 0.000) 5.132 3.654 ( -5.805 -1.233 0.000) 5.934 3.698 ( 0.408 -1.245 0.000) 1.310 3.860 ( 2.359 -2.035 0.000) 3.115 3.867 ( 10.463 0.793 0.000) 10.493 4.007 ( -1.658 -1.004 0.000) 1.938 4.187 ( 12.518 0.802 0.000) 12.544 4.352 ( 4.571 0.861 0.000) 4.652 5.128 ( -6.567 0.954 0.000) 6.636 5.195 ( -3.772 0.091 0.000) 3.773 5.747 ( 2.145 -0.204 0.000) 2.155 5.779 ( 0.926 0.465 0.000) 1.037 5.969 ( -0.705 0.161 0.000) 0.723 6.049 ( -0.145 0.062 0.000) 0.158 6.064 ( 1.937 -2.203 0.000) 2.933 6.140 ( 0.060 -0.503 0.000) 0.506 6.431 ( -12.193 0.430 0.000) 12.201 6.727 ( -26.352 -9.163 0.000) 27.900 7.323 ( -1.318 0.338 0.000) 1.360 7.529 ( 1.431 7.755 0.000) 7.886 7.865 ( 3.265 -0.760 0.000) 3.352 7.965 ( -0.686 -1.296 0.000) 1.467 8.420 ( 4.044 0.849 0.000) 4.132 8.462 ( 3.175 0.209 0.000) 3.182 ======================= Grid point 17 (13/75) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.334 ( -0.000 16.935 0.000) 16.935 0.382 ( -0.000 18.634 0.000) 18.634 0.597 ( -0.000 29.013 0.000) 29.013 1.007 ( -0.000 7.689 0.000) 7.689 1.277 ( -0.000 2.501 0.000) 2.501 1.381 ( -0.000 2.847 0.000) 2.847 1.416 ( 0.000 -6.995 0.000) 6.995 1.820 ( -0.000 0.301 0.000) 0.301 1.877 ( -0.000 11.484 0.000) 11.484 2.057 ( -0.000 0.529 0.000) 0.529 2.304 ( -0.000 4.063 0.000) 4.063 2.371 ( -0.000 0.332 0.000) 0.332 2.389 ( 0.000 -7.672 0.000) 7.672 2.584 ( -0.000 0.181 0.000) 0.181 2.598 ( -0.000 1.036 0.000) 1.036 2.909 ( 0.000 -0.381 0.000) 0.381 3.128 ( 0.000 -6.847 0.000) 6.847 3.202 ( -0.000 2.317 0.000) 2.317 3.504 ( -0.000 0.925 0.000) 0.925 3.578 ( 0.000 -1.151 0.000) 1.151 3.705 ( 0.000 -0.221 0.000) 0.221 3.904 ( 0.000 -1.410 0.000) 1.410 3.996 ( 0.000 -0.580 0.000) 0.580 4.050 ( 0.000 -3.190 0.000) 3.190 4.315 ( -0.000 0.381 0.000) 0.381 4.368 ( -0.000 0.617 0.000) 0.617 5.048 ( -0.000 0.854 0.000) 0.854 5.179 ( 0.000 -0.684 0.000) 0.684 5.776 ( -0.000 0.164 0.000) 0.164 5.779 ( -0.000 0.111 0.000) 0.111 5.961 ( -0.000 0.117 0.000) 0.117 6.047 ( -0.000 0.057 0.000) 0.057 6.113 ( 0.000 -0.927 0.000) 0.927 6.151 ( 0.000 -1.743 0.000) 1.743 6.287 ( -0.000 1.988 0.000) 1.988 6.369 ( -0.000 0.547 0.000) 0.547 7.310 ( -0.000 0.169 0.000) 0.169 7.467 ( -0.000 7.192 0.000) 7.192 7.903 ( 0.000 -0.634 0.000) 0.634 7.956 ( -0.000 0.338 0.000) 0.338 8.450 ( -0.000 0.523 0.000) 0.523 8.492 ( 0.000 -0.104 0.000) 0.104 ======================= Grid point 20 (14/75) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 11.664 0.000 0.000) 11.664 1.166 ( 8.227 0.000 0.000) 8.227 1.329 ( 17.713 0.000 0.000) 17.713 1.362 ( -2.353 -0.000 0.000) 2.353 1.535 ( -2.536 -0.000 0.000) 2.536 1.851 ( 0.430 0.000 0.000) 0.430 1.870 ( 4.921 0.000 0.000) 4.921 2.016 ( -10.396 -0.000 0.000) 10.396 2.048 ( 0.022 0.000 0.000) 0.022 2.250 ( -4.568 -0.000 0.000) 4.568 2.323 ( 6.261 0.000 0.000) 6.261 2.359 ( 3.750 0.000 0.000) 3.750 2.397 ( -0.221 -0.000 0.000) 0.221 2.463 ( 8.824 0.000 0.000) 8.824 2.728 ( 17.465 0.000 0.000) 17.465 2.945 ( -13.356 -0.000 0.000) 13.356 3.047 ( -13.353 -0.000 0.000) 13.353 3.112 ( -6.601 -0.000 0.000) 6.601 3.139 ( 6.555 0.000 0.000) 6.555 3.312 ( 4.603 0.000 0.000) 4.603 3.347 ( 4.836 0.000 0.000) 4.836 3.667 ( -4.780 -0.000 0.000) 4.780 3.821 ( 0.978 0.000 0.000) 0.978 3.843 ( -0.455 -0.000 0.000) 0.455 4.060 ( -2.994 -0.000 0.000) 2.994 4.089 ( -0.197 -0.000 0.000) 0.197 5.492 ( 5.501 0.000 0.000) 5.501 5.498 ( 5.156 0.000 0.000) 5.156 5.588 ( -3.879 -0.000 0.000) 3.879 5.633 ( -4.603 -0.000 0.000) 4.603 6.028 ( 1.088 0.000 0.000) 1.088 6.048 ( -0.498 -0.000 0.000) 0.498 6.071 ( 0.027 0.000 0.000) 0.027 6.082 ( 0.082 0.000 0.000) 0.082 7.171 ( 7.031 0.000 0.000) 7.031 7.250 ( 1.926 0.000 0.000) 1.926 7.467 ( 4.424 0.000 0.000) 4.424 7.619 ( -4.741 -0.000 0.000) 4.741 7.791 ( 5.982 0.000 0.000) 5.982 7.864 ( -12.161 -0.000 0.000) 12.161 8.050 ( -6.567 -0.000 0.000) 6.567 8.300 ( 3.745 0.000 0.000) 3.745 ======================= Grid point 21 (15/75) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( 8.274 0.243 0.000) 8.277 1.292 ( 3.135 9.184 0.000) 9.704 1.325 ( 8.856 0.946 0.000) 8.907 1.494 ( -1.790 0.053 0.000) 1.791 1.670 ( 11.001 -6.092 0.000) 12.575 1.805 ( -3.915 0.998 0.000) 4.040 1.823 ( -8.563 -1.426 0.000) 8.681 1.931 ( 1.352 -1.002 0.000) 1.682 2.043 ( 2.377 4.637 0.000) 5.210 2.169 ( -5.046 -2.300 0.000) 5.545 2.356 ( -2.575 0.943 0.000) 2.742 2.366 ( -7.942 -0.664 0.000) 7.969 2.482 ( 6.007 -4.570 0.000) 7.548 2.523 ( -4.476 3.035 0.000) 5.408 2.631 ( -11.663 -4.847 0.000) 12.630 2.756 ( -1.935 0.535 0.000) 2.007 2.991 ( -6.666 0.264 0.000) 6.671 3.234 ( 4.743 2.052 0.000) 5.168 3.243 ( 20.642 0.974 0.000) 20.665 3.406 ( 4.952 -1.364 0.000) 5.136 3.509 ( 12.336 2.944 0.000) 12.682 3.574 ( -3.659 2.560 0.000) 4.465 3.838 ( -1.198 -2.135 0.000) 2.449 3.860 ( 3.122 -0.887 0.000) 3.245 4.005 ( -3.207 -0.387 0.000) 3.230 4.071 ( -1.643 0.191 0.000) 1.655 5.501 ( -4.573 0.137 0.000) 4.575 5.532 ( -5.191 0.313 0.000) 5.200 5.587 ( 4.146 0.132 0.000) 4.148 5.598 ( 4.451 -0.202 0.000) 4.455 6.034 ( -0.919 0.086 0.000) 0.923 6.044 ( 0.605 -0.067 0.000) 0.609 6.055 ( -0.034 2.115 0.000) 2.115 6.103 ( -0.004 -2.261 0.000) 2.261 7.198 ( -4.539 2.797 0.000) 5.331 7.257 ( -2.708 -2.912 0.000) 3.976 7.533 ( -3.622 0.781 0.000) 3.705 7.558 ( 4.483 -0.691 0.000) 4.536 7.691 ( -5.694 -0.318 0.000) 5.703 7.768 ( -5.751 -1.118 0.000) 5.859 8.081 ( 8.289 0.782 0.000) 8.326 8.361 ( 3.400 0.823 0.000) 3.498 ======================= Grid point 22 (16/75) ======================= q-point: (-0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( 1.895 5.440 0.000) 5.760 1.282 ( 5.822 10.215 0.000) 11.758 1.387 ( -0.366 5.257 0.000) 5.270 1.476 ( 1.737 2.526 0.000) 3.065 1.620 ( -8.747 -2.152 0.000) 9.008 1.776 ( 0.645 -4.237 0.000) 4.286 1.883 ( -3.168 -0.478 0.000) 3.204 1.969 ( -0.119 -1.636 0.000) 1.640 2.044 ( 2.525 3.794 0.000) 4.558 2.066 ( -18.179 -0.516 0.000) 18.186 2.131 ( -2.724 -3.860 0.000) 4.725 2.297 ( -6.588 -1.480 0.000) 6.752 2.335 ( -1.579 1.162 0.000) 1.961 2.619 ( 4.727 -1.952 0.000) 5.114 2.670 ( 3.161 -0.900 0.000) 3.287 2.791 ( 4.284 -0.393 0.000) 4.302 2.883 ( -4.762 -0.057 0.000) 4.762 3.253 ( 0.212 2.915 0.000) 2.922 3.486 ( 1.930 2.118 0.000) 2.865 3.521 ( 11.163 2.011 0.000) 11.343 3.536 ( 2.962 -1.409 0.000) 3.280 3.685 ( 11.002 4.667 0.000) 11.951 3.834 ( -2.136 -2.222 0.000) 3.082 3.921 ( 2.297 1.905 0.000) 2.984 4.015 ( 5.059 -4.377 0.000) 6.690 4.033 ( -2.454 -0.357 0.000) 2.479 5.405 ( -5.799 0.445 0.000) 5.817 5.418 ( -6.717 0.401 0.000) 6.729 5.658 ( 3.687 0.452 0.000) 3.714 5.680 ( 4.272 -0.315 0.000) 4.284 6.014 ( -1.224 0.093 0.000) 1.228 6.029 ( -0.679 1.585 0.000) 1.725 6.052 ( 0.208 -0.008 0.000) 0.208 6.117 ( -0.719 -1.956 0.000) 2.084 6.987 ( -14.317 2.085 0.000) 14.468 7.158 ( -12.698 -4.190 0.000) 13.371 7.451 ( -4.064 0.804 0.000) 4.143 7.649 ( 0.978 2.086 0.000) 2.304 7.661 ( 5.673 -0.653 0.000) 5.711 7.766 ( 2.887 -3.727 0.000) 4.715 8.231 ( 8.867 1.290 0.000) 8.960 8.404 ( 2.803 1.677 0.000) 3.267 ======================= Grid point 23 (17/75) ======================= q-point: (-0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( -5.010 13.752 0.000) 14.636 1.250 ( 1.632 13.715 0.000) 13.812 1.330 ( -0.791 1.770 0.000) 1.939 1.443 ( -0.553 7.286 0.000) 7.307 1.496 ( -8.903 -2.658 0.000) 9.292 1.666 ( -16.713 0.659 0.000) 16.726 1.737 ( -13.660 -0.989 0.000) 13.696 1.886 ( 4.050 -6.859 0.000) 7.965 1.923 ( -3.633 6.819 0.000) 7.727 2.061 ( 1.433 0.125 0.000) 1.439 2.132 ( -1.200 -2.494 0.000) 2.768 2.336 ( 4.289 -2.497 0.000) 4.963 2.384 ( 4.340 -3.186 0.000) 5.384 2.652 ( 1.110 6.335 0.000) 6.431 2.673 ( 2.782 7.490 0.000) 7.990 2.849 ( -0.147 -1.971 0.000) 1.976 2.898 ( 3.595 -3.345 0.000) 4.911 3.213 ( -1.558 0.776 0.000) 1.741 3.490 ( 2.342 3.204 0.000) 3.968 3.621 ( 2.193 -0.775 0.000) 2.326 3.630 ( 3.105 -2.812 0.000) 4.190 3.765 ( 2.102 0.453 0.000) 2.150 3.801 ( -2.980 -1.321 0.000) 3.260 4.000 ( -2.116 -1.354 0.000) 2.512 4.016 ( 11.503 2.806 0.000) 11.840 4.200 ( 9.603 -2.399 0.000) 9.898 5.283 ( -7.101 0.853 0.000) 7.152 5.295 ( -6.385 0.290 0.000) 6.392 5.709 ( 2.865 0.677 0.000) 2.944 5.749 ( 3.106 -0.187 0.000) 3.111 5.991 ( -1.151 0.134 0.000) 1.158 6.008 ( -0.256 0.218 0.000) 0.336 6.053 ( -0.051 0.047 0.000) 0.069 6.119 ( -0.971 -1.687 0.000) 1.946 6.700 ( -15.261 1.182 0.000) 15.307 6.916 ( -19.201 -5.599 0.000) 20.001 7.379 ( -3.098 0.690 0.000) 3.174 7.669 ( 4.363 4.674 0.000) 6.394 7.766 ( 5.047 -0.751 0.000) 5.103 7.878 ( 4.467 -2.835 0.000) 5.291 8.358 ( 6.781 1.336 0.000) 6.912 8.433 ( 2.556 1.602 0.000) 3.016 ======================= Grid point 24 (18/75) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( -4.790 15.861 0.000) 16.569 1.004 ( -12.035 12.850 0.000) 17.606 1.304 ( 0.363 5.355 0.000) 5.368 1.339 ( -2.152 5.177 0.000) 5.607 1.352 ( -4.355 10.734 0.000) 11.584 1.452 ( -6.581 1.226 0.000) 6.694 1.504 ( -8.612 4.483 0.000) 9.709 1.838 ( -1.498 1.030 0.000) 1.818 2.019 ( 3.966 -3.773 0.000) 5.474 2.083 ( 0.515 -0.715 0.000) 0.881 2.131 ( -2.141 -4.131 0.000) 4.653 2.390 ( 1.240 1.091 0.000) 1.651 2.495 ( 2.891 -3.363 0.000) 4.435 2.564 ( -0.382 10.965 0.000) 10.972 2.681 ( 5.808 6.788 0.000) 8.934 2.880 ( 1.082 -1.102 0.000) 1.544 2.952 ( -0.247 -2.820 0.000) 2.831 3.203 ( -0.072 -1.602 0.000) 1.603 3.505 ( 2.690 2.468 0.000) 3.651 3.642 ( -3.342 0.479 0.000) 3.376 3.653 ( -0.332 -3.100 0.000) 3.118 3.805 ( 1.149 -3.371 0.000) 3.561 3.831 ( 4.040 -4.203 0.000) 5.829 3.982 ( -1.491 -1.500 0.000) 2.114 4.212 ( 11.467 1.594 0.000) 11.577 4.355 ( 5.337 -0.280 0.000) 5.344 5.151 ( -6.145 1.238 0.000) 6.268 5.194 ( -4.326 -0.144 0.000) 4.328 5.750 ( 2.367 0.479 0.000) 2.415 5.787 ( 1.136 0.306 0.000) 1.177 5.973 ( -0.701 0.174 0.000) 0.723 6.027 ( 1.943 -1.308 0.000) 2.343 6.050 ( -0.104 0.091 0.000) 0.138 6.119 ( -0.944 -1.577 0.000) 1.837 6.449 ( -10.858 1.204 0.000) 10.924 6.606 ( -20.210 -4.047 0.000) 20.611 7.331 ( -1.591 0.407 0.000) 1.642 7.687 ( 3.729 7.415 0.000) 8.300 7.848 ( 3.127 -0.888 0.000) 3.250 7.951 ( 1.838 -0.462 0.000) 1.895 8.440 ( 3.738 1.149 0.000) 3.911 8.467 ( 2.198 0.362 0.000) 2.228 ======================= Grid point 25 (19/75) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( -0.000 16.904 0.000) 16.904 0.722 ( -0.000 15.255 0.000) 15.255 1.123 ( -0.000 23.401 0.000) 23.401 1.200 ( -0.000 11.066 0.000) 11.066 1.324 ( 0.000 -2.098 0.000) 2.098 1.341 ( -0.000 3.831 0.000) 3.831 1.427 ( -0.000 1.215 0.000) 1.215 1.824 ( -0.000 0.011 0.000) 0.011 2.060 ( -0.000 6.123 0.000) 6.123 2.067 ( -0.000 0.383 0.000) 0.383 2.195 ( 0.000 -11.383 0.000) 11.383 2.386 ( -0.000 1.215 0.000) 1.215 2.449 ( -0.000 10.497 0.000) 10.497 2.549 ( 0.000 -2.522 0.000) 2.522 2.677 ( -0.000 5.994 0.000) 5.994 2.898 ( 0.000 -0.672 0.000) 0.672 2.991 ( 0.000 -5.983 0.000) 5.983 3.221 ( 0.000 -0.855 0.000) 0.855 3.551 ( -0.000 3.897 0.000) 3.897 3.552 ( 0.000 -1.320 0.000) 1.320 3.677 ( 0.000 -2.647 0.000) 2.647 3.857 ( 0.000 -3.318 0.000) 3.318 3.952 ( 0.000 -6.769 0.000) 6.769 3.980 ( 0.000 -1.125 0.000) 1.125 4.325 ( -0.000 0.622 0.000) 0.622 4.386 ( -0.000 1.117 0.000) 1.117 5.072 ( -0.000 1.439 0.000) 1.439 5.162 ( 0.000 -0.840 0.000) 0.840 5.781 ( -0.000 0.330 0.000) 0.330 5.783 ( -0.000 0.304 0.000) 0.304 5.964 ( -0.000 0.179 0.000) 0.179 6.048 ( -0.000 0.098 0.000) 0.098 6.090 ( 0.000 -1.372 0.000) 1.372 6.111 ( 0.000 -2.143 0.000) 2.143 6.327 ( -0.000 1.829 0.000) 1.829 6.382 ( -0.000 0.692 0.000) 0.692 7.314 ( -0.000 0.264 0.000) 0.264 7.639 ( -0.000 9.133 0.000) 9.133 7.887 ( 0.000 -0.950 0.000) 0.950 7.964 ( -0.000 0.440 0.000) 0.440 8.465 ( -0.000 0.934 0.000) 0.934 8.489 ( 0.000 -0.171 0.000) 0.171 ======================= Grid point 30 (20/75) ======================= q-point: (-0.67 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( 3.604 0.000 0.000) 3.604 1.400 ( 5.120 0.000 0.000) 5.120 1.476 ( 6.010 0.000 0.000) 6.010 1.499 ( 1.966 0.000 0.000) 1.966 1.597 ( -9.139 -0.000 0.000) 9.139 1.714 ( -5.613 -0.000 0.000) 5.613 1.875 ( -6.951 -0.000 0.000) 6.951 1.943 ( 8.729 0.000 0.000) 8.729 2.055 ( -15.767 -0.000 0.000) 15.767 2.077 ( -3.537 -0.000 0.000) 3.537 2.103 ( 2.039 0.000 0.000) 2.039 2.289 ( -11.223 -0.000 0.000) 11.223 2.349 ( -3.387 -0.000 0.000) 3.387 2.586 ( 7.661 0.000 0.000) 7.661 2.636 ( 7.346 0.000 0.000) 7.346 2.806 ( 3.641 0.000 0.000) 3.641 2.885 ( -5.079 -0.000 0.000) 5.079 3.291 ( 0.131 0.000 0.000) 0.131 3.487 ( 4.864 0.000 0.000) 4.864 3.541 ( -1.129 -0.000 0.000) 1.129 3.543 ( 10.515 0.000 0.000) 10.515 3.745 ( 9.409 0.000 0.000) 9.409 3.806 ( -1.187 -0.000 0.000) 1.187 3.948 ( 8.485 0.000 0.000) 8.485 3.949 ( -0.746 -0.000 0.000) 0.746 4.029 ( -2.932 -0.000 0.000) 2.932 5.409 ( -5.724 -0.000 0.000) 5.724 5.422 ( -6.739 -0.000 0.000) 6.739 5.664 ( 4.098 0.000 0.000) 4.098 5.675 ( 4.104 0.000 0.000) 4.104 6.015 ( -1.231 -0.000 0.000) 1.231 6.052 ( 0.245 0.000 0.000) 0.245 6.066 ( -0.797 -0.000 0.000) 0.797 6.076 ( -0.882 -0.000 0.000) 0.882 7.022 ( -15.003 -0.000 0.000) 15.003 7.101 ( -13.227 -0.000 0.000) 13.227 7.460 ( -4.221 -0.000 0.000) 4.221 7.655 ( 5.766 0.000 0.000) 5.766 7.688 ( 4.225 0.000 0.000) 4.225 7.711 ( 1.133 0.000 0.000) 1.133 8.244 ( 8.716 0.000 0.000) 8.716 8.421 ( 2.748 0.000 0.000) 2.748 ======================= Grid point 32 (21/75) ======================= q-point: (-0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( 1.070 2.483 0.000) 2.704 1.413 ( -3.797 10.780 0.000) 11.429 1.454 ( -9.229 -1.000 0.000) 9.283 1.472 ( 5.004 7.294 0.000) 8.846 1.553 ( 1.611 1.843 0.000) 2.448 1.650 ( -16.315 -1.725 0.000) 16.406 1.707 ( -0.335 -9.200 0.000) 9.206 1.708 ( -11.385 -1.131 0.000) 11.441 2.044 ( -0.629 -0.751 0.000) 0.980 2.054 ( -7.488 5.238 0.000) 9.138 2.132 ( 1.473 0.631 0.000) 1.603 2.250 ( 9.214 -4.495 0.000) 10.252 2.361 ( 2.526 -0.147 0.000) 2.530 2.721 ( 6.816 1.015 0.000) 6.891 2.779 ( 7.976 1.876 0.000) 8.194 2.824 ( -1.455 -0.445 0.000) 1.522 2.858 ( 2.998 0.014 0.000) 2.998 3.246 ( -3.359 1.754 0.000) 3.789 3.531 ( 0.590 1.081 0.000) 1.232 3.580 ( 4.107 -1.925 0.000) 4.536 3.617 ( -0.232 0.225 0.000) 0.323 3.755 ( -4.589 -0.933 0.000) 4.683 3.785 ( -1.837 -0.307 0.000) 1.862 3.978 ( -2.787 -0.661 0.000) 2.865 4.063 ( 11.398 1.608 0.000) 11.511 4.157 ( 11.980 -1.488 0.000) 12.072 5.296 ( -6.795 0.422 0.000) 6.808 5.300 ( -6.647 0.096 0.000) 6.648 5.726 ( 3.196 0.820 0.000) 3.299 5.743 ( 3.194 -0.455 0.000) 3.226 5.993 ( -1.139 0.050 0.000) 1.140 6.030 ( -0.979 1.827 0.000) 2.073 6.053 ( -0.003 0.026 0.000) 0.026 6.076 ( -1.252 -2.459 0.000) 2.759 6.732 ( -15.431 1.719 0.000) 15.527 6.826 ( -18.324 -3.212 0.000) 18.603 7.389 ( -3.405 0.288 0.000) 3.417 7.750 ( 5.549 3.449 0.000) 6.534 7.754 ( 5.054 -0.315 0.000) 5.064 7.821 ( 6.316 -2.905 0.000) 6.952 8.378 ( 6.534 0.563 0.000) 6.558 8.457 ( 1.740 0.698 0.000) 1.875 ======================= Grid point 33 (22/75) ======================= q-point: (-0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( -14.663 4.683 0.000) 15.392 1.191 ( -3.470 15.141 0.000) 15.533 1.339 ( 0.130 1.617 0.000) 1.623 1.438 ( -0.343 1.949 0.000) 1.979 1.502 ( -7.578 2.039 0.000) 7.848 1.509 ( -0.703 7.099 0.000) 7.134 1.605 ( 1.287 3.998 0.000) 4.200 1.819 ( 0.146 -12.359 0.000) 12.360 1.885 ( -5.742 3.195 0.000) 6.572 2.057 ( 0.755 -0.841 0.000) 1.131 2.140 ( 0.332 0.823 0.000) 0.887 2.399 ( 3.245 -0.108 0.000) 3.247 2.430 ( 3.958 -2.666 0.000) 4.772 2.751 ( 1.744 6.785 0.000) 7.006 2.833 ( 5.258 6.830 0.000) 8.619 2.862 ( 2.940 -0.605 0.000) 3.001 2.927 ( 2.067 0.681 0.000) 2.176 3.178 ( -2.492 -0.482 0.000) 2.538 3.529 ( -0.042 0.321 0.000) 0.324 3.594 ( -1.788 -2.203 0.000) 2.837 3.660 ( 2.483 -0.229 0.000) 2.494 3.716 ( -2.886 -6.638 0.000) 7.238 3.749 ( -1.804 -1.058 0.000) 2.091 3.951 ( -1.474 -1.496 0.000) 2.100 4.244 ( 9.796 1.464 0.000) 9.905 4.347 ( 7.416 -0.388 0.000) 7.426 5.173 ( -5.795 0.929 0.000) 5.868 5.192 ( -4.922 -0.058 0.000) 4.923 5.764 ( 2.203 0.886 0.000) 2.374 5.789 ( 1.392 -0.145 0.000) 1.399 5.975 ( -0.687 0.109 0.000) 0.696 6.017 ( 1.233 0.322 0.000) 1.275 6.052 ( -0.066 0.079 0.000) 0.103 6.080 ( -0.963 -2.188 0.000) 2.391 6.475 ( -10.816 1.413 0.000) 10.907 6.545 ( -15.336 -2.378 0.000) 15.520 7.338 ( -1.861 0.279 0.000) 1.882 7.806 ( 4.442 4.432 0.000) 6.274 7.833 ( 3.032 -0.615 0.000) 3.094 7.938 ( 3.880 -0.966 0.000) 3.998 8.461 ( 3.468 0.861 0.000) 3.573 8.475 ( 1.065 0.349 0.000) 1.121 ======================= Grid point 34 (23/75) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( -0.000 8.904 0.000) 8.904 1.000 ( -0.000 16.308 0.000) 16.308 1.324 ( -0.000 1.486 0.000) 1.486 1.397 ( -0.000 3.427 0.000) 3.427 1.415 ( -0.000 9.845 0.000) 9.845 1.433 ( 0.000 -0.058 0.000) 0.058 1.519 ( -0.000 14.278 0.000) 14.278 1.823 ( 0.000 -0.014 0.000) 0.014 1.947 ( 0.000 -12.932 0.000) 12.932 2.072 ( 0.000 -0.406 0.000) 0.406 2.130 ( -0.000 1.703 0.000) 1.703 2.414 ( -0.000 1.336 0.000) 1.336 2.494 ( 0.000 -2.745 0.000) 2.745 2.676 ( -0.000 10.843 0.000) 10.843 2.835 ( -0.000 9.888 0.000) 9.888 2.889 ( 0.000 -0.007 0.000) 0.007 2.910 ( 0.000 -2.301 0.000) 2.301 3.178 ( 0.000 -2.790 0.000) 2.790 3.531 ( 0.000 -0.769 0.000) 0.769 3.611 ( 0.000 -3.591 0.000) 3.591 3.642 ( -0.000 4.666 0.000) 4.666 3.776 ( 0.000 -4.597 0.000) 4.597 3.785 ( 0.000 -9.851 0.000) 9.851 3.953 ( 0.000 -1.531 0.000) 1.531 4.338 ( -0.000 0.582 0.000) 0.582 4.407 ( -0.000 0.979 0.000) 0.979 5.101 ( -0.000 1.414 0.000) 1.414 5.148 ( 0.000 -0.529 0.000) 0.529 5.788 ( -0.000 0.391 0.000) 0.391 5.791 ( -0.000 0.391 0.000) 0.391 5.968 ( -0.000 0.157 0.000) 0.157 6.050 ( -0.000 0.111 0.000) 0.111 6.063 ( 0.000 -1.185 0.000) 1.185 6.072 ( 0.000 -1.706 0.000) 1.706 6.355 ( -0.000 0.975 0.000) 0.975 6.394 ( -0.000 0.492 0.000) 0.492 7.319 ( -0.000 0.237 0.000) 0.237 7.797 ( -0.000 6.291 0.000) 6.291 7.868 ( 0.000 -0.857 0.000) 0.857 7.972 ( -0.000 0.304 0.000) 0.304 8.485 ( -0.000 0.963 0.000) 0.963 8.485 ( 0.000 -0.198 0.000) 0.198 ======================= Grid point 41 (24/75) ======================= q-point: (-0.56 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( -13.775 -0.000 0.000) 13.775 1.357 ( 0.708 0.000 0.000) 0.708 1.424 ( -4.020 -0.000 0.000) 4.020 1.465 ( -3.162 -0.000 0.000) 3.162 1.519 ( -7.714 -0.000 0.000) 7.714 1.545 ( -0.277 -0.000 0.000) 0.277 1.644 ( 6.718 0.000 0.000) 6.718 1.655 ( 0.094 0.000 0.000) 0.094 1.924 ( -7.922 -0.000 0.000) 7.922 2.047 ( 0.890 0.000 0.000) 0.890 2.147 ( 0.119 0.000 0.000) 0.119 2.389 ( 6.290 0.000 0.000) 6.290 2.409 ( 2.520 0.000 0.000) 2.520 2.814 ( 0.455 0.000 0.000) 0.455 2.859 ( 6.800 0.000 0.000) 6.800 2.884 ( 0.693 0.000 0.000) 0.693 2.969 ( 9.861 0.000 0.000) 9.861 3.179 ( -4.506 -0.000 0.000) 4.506 3.532 ( -0.580 -0.000 0.000) 0.580 3.581 ( -2.661 -0.000 0.000) 2.661 3.624 ( -7.099 -0.000 0.000) 7.099 3.640 ( 3.454 0.000 0.000) 3.454 3.754 ( -1.888 -0.000 0.000) 1.888 3.933 ( -1.591 -0.000 0.000) 1.591 4.261 ( 8.802 0.000 0.000) 8.802 4.343 ( 8.453 0.000 0.000) 8.453 5.184 ( -5.747 -0.000 0.000) 5.747 5.190 ( -5.043 -0.000 0.000) 5.043 5.779 ( 1.866 0.000 0.000) 1.866 5.782 ( 1.683 0.000 0.000) 1.683 5.977 ( -0.679 -0.000 0.000) 0.679 6.037 ( 0.200 0.000 0.000) 0.200 6.041 ( -0.177 -0.000 0.000) 0.177 6.053 ( -0.050 -0.000 0.000) 0.050 6.504 ( -10.558 -0.000 0.000) 10.558 6.507 ( -14.073 -0.000 0.000) 14.073 7.341 ( -1.975 -0.000 0.000) 1.975 7.826 ( 2.999 0.000 0.000) 2.999 7.855 ( 3.633 0.000 0.000) 3.633 7.922 ( 5.669 0.000 0.000) 5.669 8.470 ( 3.443 0.000 0.000) 3.443 8.479 ( 0.467 0.000 0.000) 0.467 ======================= Grid point 43 (25/75) ======================= q-point: (-0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( -0.000 2.197 0.000) 2.197 1.302 ( -0.000 13.212 0.000) 13.212 1.357 ( -0.000 1.249 0.000) 1.249 1.440 ( -0.000 1.068 0.000) 1.068 1.440 ( -0.000 0.554 0.000) 0.554 1.550 ( -0.000 1.810 0.000) 1.810 1.702 ( 0.000 -9.591 0.000) 9.591 1.711 ( -0.000 4.854 0.000) 4.854 1.823 ( -0.000 0.054 0.000) 0.054 2.060 ( 0.000 -0.585 0.000) 0.585 2.146 ( -0.000 0.212 0.000) 0.212 2.432 ( -0.000 0.435 0.000) 0.435 2.452 ( 0.000 -1.288 0.000) 1.288 2.811 ( -0.000 2.239 0.000) 2.239 2.889 ( 0.000 -0.240 0.000) 0.240 2.919 ( -0.000 2.611 0.000) 2.611 3.033 ( -0.000 7.918 0.000) 7.918 3.133 ( 0.000 -1.406 0.000) 1.406 3.524 ( -0.000 0.064 0.000) 0.064 3.554 ( 0.000 -1.706 0.000) 1.706 3.594 ( 0.000 -7.548 0.000) 7.548 3.695 ( 0.000 -2.830 0.000) 2.830 3.716 ( -0.000 2.270 0.000) 2.270 3.925 ( 0.000 -1.019 0.000) 1.019 4.346 ( -0.000 0.232 0.000) 0.232 4.421 ( -0.000 0.350 0.000) 0.350 5.122 ( -0.000 0.603 0.000) 0.603 5.142 ( 0.000 -0.154 0.000) 0.154 5.795 ( -0.000 0.188 0.000) 0.188 5.797 ( -0.000 0.181 0.000) 0.181 5.970 ( -0.000 0.062 0.000) 0.062 6.046 ( 0.000 -0.463 0.000) 0.463 6.048 ( 0.000 -0.647 0.000) 0.647 6.052 ( -0.000 0.054 0.000) 0.054 6.367 ( -0.000 0.249 0.000) 0.249 6.401 ( -0.000 0.167 0.000) 0.167 7.323 ( -0.000 0.095 0.000) 0.095 7.856 ( 0.000 -0.354 0.000) 0.354 7.879 ( -0.000 2.049 0.000) 2.049 7.976 ( -0.000 0.098 0.000) 0.098 8.482 ( 0.000 -0.077 0.000) 0.077 8.499 ( -0.000 0.419 0.000) 0.419 ======================= Grid point 85 (26/75) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.329 ( 0.000 0.000 14.427) 14.427 0.391 ( 0.000 0.000 17.435) 17.435 0.656 ( 0.000 0.000 28.273) 28.273 0.846 ( 0.000 0.000 -7.142) 7.142 1.114 ( 0.000 0.000 -14.594) 14.594 1.304 ( 0.000 0.000 5.796) 5.796 1.579 ( 0.000 0.000 -10.776) 10.776 1.622 ( 0.000 0.000 -2.617) 2.617 1.848 ( 0.000 0.000 6.461) 6.461 2.064 ( 0.000 0.000 0.432) 0.432 2.276 ( 0.000 0.000 0.497) 0.497 2.378 ( 0.000 0.000 -4.441) 4.441 2.390 ( 0.000 0.000 1.838) 1.838 2.514 ( 0.000 0.000 -3.153) 3.153 2.668 ( 0.000 0.000 4.016) 4.016 2.955 ( 0.000 0.000 3.567) 3.567 3.006 ( 0.000 0.000 -11.899) 11.899 3.140 ( 0.000 0.000 -2.789) 2.789 3.525 ( 0.000 0.000 2.462) 2.462 3.672 ( 0.000 0.000 -2.568) 2.568 3.810 ( 0.000 0.000 13.571) 13.571 3.818 ( 0.000 0.000 1.957) 1.957 3.903 ( 0.000 0.000 -1.199) 1.199 4.265 ( 0.000 0.000 -4.967) 4.967 4.361 ( 0.000 0.000 -0.049) 0.049 4.364 ( 0.000 0.000 -0.663) 0.663 5.053 ( 0.000 0.000 1.162) 1.162 5.119 ( 0.000 0.000 -1.174) 1.174 5.775 ( 0.000 0.000 0.051) 0.051 5.778 ( 0.000 0.000 -0.048) 0.048 5.972 ( 0.000 0.000 1.058) 1.058 6.033 ( 0.000 0.000 -1.108) 1.108 6.131 ( 0.000 0.000 0.643) 0.643 6.165 ( 0.000 0.000 -0.571) 0.571 6.268 ( 0.000 0.000 0.366) 0.366 6.284 ( 0.000 0.000 -0.235) 0.235 7.392 ( 0.000 0.000 0.102) 0.102 7.398 ( 0.000 0.000 -0.121) 0.121 7.898 ( 0.000 0.000 0.182) 0.182 7.908 ( 0.000 0.000 -0.156) 0.156 8.451 ( 0.000 0.000 0.541) 0.541 8.485 ( 0.000 0.000 -0.655) 0.655 ======================= Grid point 86 (27/75) ======================= q-point: ( 0.11 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( 10.806 -3.821 12.666) 17.082 0.601 ( 13.043 -5.794 12.054) 18.681 0.890 ( 21.039 -9.502 14.865) 27.457 0.936 ( 5.981 -4.292 -3.029) 7.960 1.174 ( 6.160 0.058 -13.106) 14.482 1.414 ( 11.133 -1.170 3.516) 11.734 1.586 ( 3.739 2.431 -3.651) 5.764 1.694 ( 3.087 -3.884 -5.675) 7.538 1.877 ( 0.834 -2.792 4.080) 5.013 2.064 ( -0.326 -0.106 -0.065) 0.349 2.282 ( 0.082 -0.768 -0.146) 0.786 2.336 ( -3.107 -1.597 -0.743) 3.572 2.430 ( -0.300 -1.698 -2.370) 2.931 2.462 ( -1.381 1.712 -0.008) 2.200 2.608 ( -4.058 2.412 2.994) 5.590 2.914 ( -1.854 5.498 -5.948) 8.309 2.999 ( -1.640 -3.271 -1.890) 4.118 3.155 ( 0.469 -2.263 -2.424) 3.349 3.500 ( -2.410 0.889 3.786) 4.575 3.663 ( -1.051 0.349 -2.832) 3.041 3.763 ( -2.340 1.219 2.752) 3.812 3.810 ( 0.510 3.585 4.152) 5.510 3.897 ( -3.309 -2.379 2.207) 4.634 4.081 ( -9.928 1.121 0.784) 10.022 4.249 ( -9.243 0.089 3.523) 9.892 4.308 ( -6.051 -2.009 -0.648) 6.409 5.124 ( 6.675 -0.053 0.713) 6.713 5.176 ( 5.162 -0.432 -0.909) 5.260 5.754 ( -1.829 0.430 -0.007) 1.879 5.769 ( -0.973 -0.407 -0.204) 1.074 5.980 ( 0.706 -0.058 1.087) 1.297 6.038 ( 0.326 -0.019 -0.915) 0.972 6.107 ( -1.536 1.797 0.155) 2.369 6.139 ( -1.305 -0.616 -0.026) 1.443 6.439 ( 14.587 0.698 0.710) 14.621 6.682 ( 24.904 1.574 -13.257) 28.257 7.423 ( 0.855 -2.415 2.644) 3.682 7.432 ( 3.362 -0.200 0.850) 3.474 7.865 ( -3.009 1.924 -1.086) 3.733 7.931 ( 2.546 -0.477 -3.555) 4.398 8.413 ( -4.272 -0.194 0.515) 4.307 8.449 ( -3.902 -0.110 -0.728) 3.971 ======================= Grid point 87 (28/75) ======================= q-point: ( 0.22 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( 10.728 -2.713 8.687) 14.068 0.866 ( 8.950 -7.801 9.559) 15.243 1.074 ( 3.530 -6.273 0.824) 7.245 1.276 ( 7.710 -1.317 -9.142) 12.032 1.408 ( 17.858 -7.291 2.735) 19.482 1.644 ( 9.700 -1.683 -1.283) 9.928 1.714 ( 13.415 1.648 4.249) 14.168 1.810 ( 9.489 -1.184 -2.345) 9.846 1.924 ( 1.643 -3.512 2.277) 4.496 2.041 ( -1.997 1.187 -1.146) 2.590 2.301 ( 1.042 -2.062 -0.803) 2.446 2.338 ( -0.005 -4.251 -0.004) 4.251 2.381 ( -1.016 3.292 -0.383) 3.467 2.447 ( -3.563 -0.863 0.315) 3.680 2.503 ( -4.858 1.291 -0.718) 5.078 2.825 ( -1.105 4.325 -9.858) 10.822 3.014 ( 0.204 -1.855 2.347) 2.999 3.201 ( 1.677 -2.914 -1.451) 3.662 3.429 ( -3.630 2.035 4.599) 6.202 3.607 ( -5.953 0.523 -2.261) 6.390 3.672 ( -8.940 -2.080 0.879) 9.221 3.795 ( -3.575 -0.529 -2.928) 4.651 3.828 ( -1.469 2.074 5.068) 5.669 3.927 ( -5.853 0.599 -0.412) 5.898 4.118 ( -4.658 0.531 3.737) 5.996 4.212 ( -6.014 -1.493 -0.680) 6.234 5.256 ( 7.630 -0.082 0.093) 7.631 5.284 ( 6.261 -0.139 -0.381) 6.274 5.710 ( -2.491 0.519 0.143) 2.548 5.746 ( -2.221 -0.261 -0.300) 2.256 5.997 ( 1.084 -0.079 0.977) 1.462 6.044 ( 0.298 0.055 -0.639) 0.707 6.058 ( -1.332 2.108 0.010) 2.494 6.131 ( -0.652 -1.088 0.146) 1.277 6.715 ( 16.452 1.718 1.075) 16.576 7.006 ( 13.761 -0.698 -6.645) 15.298 7.446 ( 0.234 -1.114 5.326) 5.447 7.516 ( 5.337 -0.352 0.362) 5.361 7.782 ( -3.612 2.029 -1.108) 4.288 7.973 ( 2.391 2.441 -4.254) 5.457 8.312 ( -7.271 -0.903 0.476) 7.342 8.359 ( -6.409 -1.056 -1.084) 6.585 ======================= Grid point 88 (29/75) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( 6.402 -0.031 2.741) 6.964 1.065 ( 6.142 -7.380 8.846) 13.055 1.190 ( 2.680 -6.131 2.417) 7.114 1.402 ( 7.228 1.872 -5.623) 9.347 1.665 ( 3.901 -9.919 0.463) 10.668 1.779 ( 5.281 0.271 1.138) 5.409 1.828 ( -1.573 -1.258 -0.086) 2.016 1.956 ( -3.366 3.116 -1.551) 4.842 2.055 ( 9.665 1.437 2.522) 10.092 2.130 ( 19.818 2.704 -0.481) 20.008 2.299 ( -2.001 -0.195 1.169) 2.325 2.330 ( -2.602 2.704 1.281) 3.965 2.376 ( -0.332 -0.385 -0.705) 0.869 2.457 ( 3.827 -4.870 -1.236) 6.316 2.491 ( 6.220 -5.102 -1.881) 8.262 2.794 ( 0.622 3.064 -9.369) 9.877 3.032 ( 1.156 0.956 2.609) 3.009 3.251 ( 0.300 -0.129 0.864) 0.923 3.335 ( -5.175 0.815 1.507) 5.452 3.432 ( -12.404 -2.224 0.098) 12.602 3.489 ( -13.607 -3.952 -0.281) 14.172 3.692 ( -5.441 0.527 1.359) 5.633 3.820 ( 0.254 0.433 -0.342) 0.608 3.904 ( 1.528 -1.102 1.304) 2.292 4.043 ( -2.506 1.995 -1.087) 3.382 4.139 ( -3.006 0.297 1.029) 3.191 5.386 ( 6.452 -0.261 -0.001) 6.458 5.396 ( 6.230 -0.222 -0.329) 6.242 5.656 ( -3.192 0.282 0.333) 3.222 5.691 ( -3.849 0.333 -0.452) 3.890 6.017 ( 1.003 -0.022 0.645) 1.192 6.023 ( -0.326 1.256 -0.028) 1.298 6.050 ( 0.146 0.025 -0.271) 0.308 6.137 ( -0.020 -1.126 0.117) 1.133 6.966 ( 12.975 1.077 0.330) 13.023 7.207 ( 7.400 -2.014 -2.304) 8.008 7.465 ( 1.099 -0.703 3.723) 3.945 7.603 ( 2.520 0.192 -1.689) 3.040 7.722 ( 1.164 2.736 2.219) 3.710 7.939 ( -1.811 5.342 -2.574) 6.201 8.177 ( -9.340 -1.419 0.593) 9.466 8.281 ( -3.704 -2.943 -2.103) 5.177 ======================= Grid point 89 (30/75) ======================= q-point: ( 0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( 0.875 0.565 0.825) 1.328 1.232 ( 4.224 -4.639 8.631) 10.670 1.274 ( 1.256 -2.174 3.142) 4.022 1.487 ( 3.595 1.160 -1.882) 4.220 1.749 ( -1.072 -1.989 -2.614) 3.455 1.772 ( -2.973 0.712 -2.457) 3.922 1.879 ( -0.852 -1.272 0.723) 1.694 1.893 ( 6.385 0.098 1.675) 6.602 2.038 ( -6.288 1.797 2.488) 6.997 2.274 ( -0.413 1.491 -0.435) 1.607 2.308 ( 0.754 0.731 -2.771) 2.963 2.373 ( 7.974 -1.598 -0.832) 8.175 2.430 ( 4.598 0.279 -1.025) 4.719 2.589 ( 0.393 -2.970 0.300) 3.011 2.726 ( 14.338 -0.538 -1.062) 14.387 2.778 ( 2.800 2.285 -3.432) 4.984 3.044 ( 2.040 2.562 1.613) 3.651 3.121 ( -15.055 -2.191 -1.438) 15.281 3.184 ( -5.269 -0.274 2.967) 6.053 3.318 ( -7.323 -1.487 -1.792) 7.685 3.404 ( 1.846 -2.749 -0.228) 3.319 3.591 ( -3.696 2.019 3.300) 5.350 3.843 ( 0.874 -1.957 -0.689) 2.251 3.923 ( -0.281 1.193 0.829) 1.480 4.019 ( 1.264 -0.331 -1.522) 2.005 4.087 ( -2.050 1.150 0.856) 2.502 5.491 ( 5.249 -0.193 0.011) 5.252 5.504 ( 4.950 -0.493 -0.375) 4.989 5.588 ( -4.249 0.185 0.288) 4.263 5.611 ( -4.136 0.564 -0.439) 4.198 6.013 ( 0.059 0.340 -0.102) 0.360 6.034 ( 0.618 -0.034 0.303) 0.689 6.049 ( -0.144 0.025 0.135) 0.198 6.148 ( 0.141 -0.512 0.092) 0.539 7.135 ( 5.756 0.020 -0.108) 5.757 7.306 ( 2.053 -0.998 -0.342) 2.308 7.503 ( 2.211 -0.638 1.006) 2.511 7.577 ( -2.784 0.575 -1.342) 3.143 7.766 ( 2.273 2.145 2.280) 3.869 7.875 ( 3.209 3.465 0.369) 4.737 8.021 ( -9.231 -2.059 0.094) 9.459 8.271 ( -0.644 -1.381 -2.607) 3.020 ======================= Grid point 95 (31/75) ======================= q-point: ( 0.11 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( 10.007 0.000 14.367) 17.509 0.784 ( 15.780 0.000 8.278) 17.819 1.008 ( 4.288 0.000 1.019) 4.407 1.210 ( 12.550 0.000 -3.670) 13.076 1.376 ( 14.951 0.000 -4.242) 15.542 1.623 ( 8.277 0.000 -4.869) 9.603 1.757 ( 7.892 0.000 5.703) 9.737 1.760 ( 16.629 0.000 0.339) 16.632 1.895 ( 4.478 0.000 0.408) 4.497 2.054 ( -0.920 -0.000 -1.395) 1.671 2.279 ( 0.074 0.000 0.696) 0.700 2.289 ( -0.772 -0.000 -0.079) 0.776 2.399 ( -3.226 -0.000 -1.101) 3.409 2.452 ( -0.160 -0.000 -0.088) 0.183 2.521 ( -6.414 -0.000 1.051) 6.500 2.875 ( -4.327 -0.000 -12.531) 13.257 2.994 ( 2.847 0.000 3.782) 4.734 3.163 ( 1.889 0.000 -2.300) 2.976 3.455 ( -3.126 -0.000 6.258) 6.995 3.613 ( -6.295 -0.000 -1.794) 6.545 3.648 ( -10.303 -0.000 1.454) 10.405 3.786 ( -7.236 -0.000 -3.428) 8.007 3.851 ( 1.030 0.000 4.936) 5.042 3.940 ( -6.852 -0.000 0.381) 6.862 4.124 ( -3.450 -0.000 3.692) 5.054 4.187 ( -5.281 -0.000 -0.637) 5.320 5.257 ( 7.559 0.000 0.322) 7.566 5.282 ( 6.433 0.000 -0.524) 6.454 5.717 ( -2.635 -0.000 0.347) 2.658 5.742 ( -1.923 -0.000 -0.516) 1.991 5.996 ( 1.097 0.000 1.022) 1.500 6.044 ( 0.369 0.000 -0.656) 0.753 6.096 ( -1.256 -0.000 0.238) 1.278 6.104 ( -1.433 -0.000 -0.040) 1.434 6.740 ( 16.885 0.000 2.178) 17.025 6.984 ( 11.056 0.000 -8.507) 13.950 7.432 ( 1.008 0.000 4.630) 4.738 7.521 ( 5.917 0.000 0.130) 5.919 7.806 ( -3.928 -0.000 0.901) 4.030 8.004 ( 4.738 0.000 -7.830) 9.152 8.303 ( -7.609 -0.000 0.458) 7.623 8.347 ( -7.322 -0.000 -0.921) 7.380 ======================= Grid point 96 (32/75) ======================= q-point: ( 0.22 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 10.406 -2.267 10.789) 15.160 1.029 ( 11.333 4.558 3.570) 12.727 1.104 ( 6.112 -1.857 2.952) 7.037 1.382 ( 6.094 -5.729 -4.867) 9.677 1.527 ( 3.099 -1.090 -0.657) 3.350 1.745 ( 4.804 -1.955 -5.299) 7.415 1.833 ( 1.424 0.574 4.874) 5.110 2.007 ( -0.842 1.456 -1.452) 2.222 2.086 ( 12.389 1.551 2.790) 12.794 2.176 ( 21.730 1.555 -0.756) 21.798 2.285 ( -4.108 -0.589 1.529) 4.423 2.303 ( -0.375 -3.892 0.057) 3.910 2.345 ( 2.573 -1.566 -1.247) 3.260 2.404 ( -3.606 0.051 2.388) 4.326 2.472 ( 3.743 0.695 -2.165) 4.379 2.828 ( -0.535 0.545 -12.412) 12.436 3.057 ( 4.502 1.329 2.881) 5.508 3.220 ( 2.813 -1.753 -1.783) 3.764 3.376 ( -9.586 1.764 5.556) 11.220 3.398 ( -14.148 -1.076 2.225) 14.363 3.433 ( -10.873 -1.371 -0.217) 10.962 3.684 ( -4.268 -0.647 -3.949) 5.851 3.849 ( -1.249 1.793 1.927) 2.914 3.880 ( 0.160 -1.338 1.714) 2.180 4.083 ( -1.547 1.931 0.168) 2.479 4.124 ( -2.739 -1.445 0.610) 3.156 5.383 ( 6.586 -0.039 0.029) 6.587 5.394 ( 6.043 -0.021 -0.304) 6.051 5.661 ( -3.472 0.178 0.517) 3.514 5.695 ( -3.362 0.111 -0.597) 3.417 6.016 ( 1.113 -0.026 0.786) 1.363 6.049 ( 0.052 0.149 -0.355) 0.389 6.060 ( -0.609 1.992 0.049) 2.084 6.104 ( -0.481 -2.074 0.070) 2.130 6.997 ( 12.549 1.603 1.127) 12.701 7.152 ( 6.824 -2.540 -3.365) 8.022 7.455 ( 1.491 -0.293 3.875) 4.162 7.608 ( 2.244 0.175 -2.482) 3.351 7.766 ( 1.731 1.326 4.621) 5.110 8.031 ( -2.950 2.922 -3.386) 5.357 8.170 ( -6.965 1.171 -1.180) 7.160 8.221 ( -5.019 -3.060 -2.317) 6.318 ======================= Grid point 97 (33/75) ======================= q-point: ( 0.33 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( 3.733 6.538 0.559) 7.550 1.159 ( 9.494 -1.530 7.414) 12.143 1.239 ( 7.185 -0.340 4.305) 8.383 1.515 ( 2.439 0.799 -1.413) 2.929 1.624 ( 3.954 -9.838 1.059) 10.655 1.788 ( -0.341 0.840 -3.342) 3.463 1.870 ( 3.294 0.848 0.473) 3.434 1.939 ( -1.792 3.174 -1.511) 3.946 2.066 ( -7.652 1.429 3.569) 8.564 2.262 ( -4.837 -2.058 -1.165) 5.384 2.331 ( 4.984 -0.547 -0.603) 5.050 2.352 ( 3.185 0.995 -2.324) 4.066 2.419 ( 4.105 -1.750 -1.385) 4.673 2.494 ( 2.882 -4.716 1.374) 5.695 2.721 ( 17.371 0.184 -0.438) 17.378 2.816 ( -0.137 1.388 -6.053) 6.212 3.069 ( -11.442 -0.908 0.100) 11.478 3.119 ( -4.296 1.780 0.724) 4.706 3.165 ( -4.312 -0.700 2.552) 5.059 3.329 ( 1.903 -1.153 -0.098) 2.227 3.365 ( 1.580 1.790 0.823) 2.525 3.620 ( -3.350 0.299 -0.038) 3.364 3.823 ( 0.252 0.461 0.087) 0.532 3.914 ( 0.866 -2.068 2.317) 3.224 4.032 ( -1.658 1.545 -1.665) 2.812 4.095 ( -2.091 -0.354 0.578) 2.199 5.490 ( 5.403 0.023 -0.055) 5.403 5.497 ( 5.083 -0.210 -0.274) 5.095 5.591 ( -4.065 0.169 0.443) 4.093 5.621 ( -4.426 0.421 -0.575) 4.483 6.032 ( 0.336 0.869 0.061) 0.934 6.035 ( 0.365 0.693 0.226) 0.815 6.050 ( -0.181 0.106 0.107) 0.235 6.122 ( 0.159 -1.938 0.072) 1.945 7.151 ( 6.126 1.472 0.030) 6.300 7.268 ( 3.099 -2.493 -0.734) 4.044 7.493 ( 2.537 -0.313 1.622) 3.027 7.586 ( -2.790 0.349 -1.902) 3.394 7.811 ( -0.277 2.225 2.660) 3.479 7.901 ( -5.718 -1.023 2.030) 6.153 8.023 ( -4.352 2.014 -0.914) 4.882 8.247 ( 2.650 -0.903 -3.805) 4.724 ======================= Grid point 98 (34/75) ======================= q-point: (-0.56 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( 2.488 7.012 -0.218) 7.443 1.299 ( 5.126 1.207 5.589) 7.679 1.329 ( 3.309 3.965 5.816) 7.778 1.486 ( -3.959 1.137 -0.204) 4.124 1.734 ( 1.430 -2.525 -2.922) 4.119 1.779 ( 1.269 0.838 -1.454) 2.104 1.875 ( -3.146 -0.232 0.630) 3.217 1.943 ( 2.064 2.684 1.120) 3.566 1.987 ( 2.483 -2.564 1.542) 3.888 2.216 ( -3.476 -3.616 -1.165) 5.149 2.316 ( -2.477 0.966 -2.101) 3.389 2.386 ( -8.339 -0.526 -0.190) 8.358 2.424 ( -4.731 -0.006 -2.411) 5.310 2.574 ( 5.517 -4.340 -1.635) 7.207 2.704 ( -11.485 -2.432 -1.899) 11.892 2.752 ( -6.147 -0.541 0.982) 6.249 3.025 ( -2.334 0.649 2.808) 3.708 3.174 ( 15.437 2.693 -2.482) 15.865 3.199 ( 4.683 1.970 1.249) 5.232 3.388 ( 9.955 3.960 -1.042) 10.764 3.432 ( 3.052 0.259 -0.768) 3.158 3.578 ( 1.160 1.141 3.607) 3.957 3.856 ( 2.522 -1.513 -0.776) 3.042 3.910 ( -2.226 0.795 1.028) 2.577 4.016 ( -0.998 -1.306 -0.458) 1.706 4.062 ( -0.778 -0.722 -0.212) 1.082 5.497 ( -4.952 0.332 0.095) 4.964 5.515 ( -4.930 0.588 -0.503) 4.990 5.586 ( 4.410 0.019 0.124) 4.412 5.601 ( 3.937 -0.405 -0.276) 3.968 6.020 ( -0.071 1.043 -0.092) 1.049 6.036 ( -0.555 0.128 0.239) 0.617 6.048 ( 0.126 -0.062 0.173) 0.223 6.140 ( -0.030 -1.219 0.092) 1.223 7.151 ( -5.189 1.616 -0.123) 5.436 7.302 ( -1.909 -1.409 -0.118) 2.376 7.518 ( -1.754 0.824 0.382) 1.976 7.564 ( 2.642 -0.656 -0.775) 2.830 7.729 ( -5.030 -1.523 1.816) 5.561 7.805 ( -5.435 -3.026 -0.610) 6.251 8.074 ( 8.969 2.730 1.860) 9.558 8.298 ( 3.124 1.283 -2.895) 4.449 ======================= Grid point 99 (35/75) ======================= q-point: (-0.44 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( -0.195 7.413 -0.114) 7.416 1.246 ( -2.473 10.378 8.291) 13.511 1.320 ( 0.890 6.253 2.351) 6.739 1.382 ( -5.975 0.315 -3.812) 7.094 1.740 ( -5.837 -2.834 4.451) 7.868 1.812 ( 1.731 2.141 -1.197) 3.002 1.859 ( 2.450 1.915 -0.210) 3.117 1.921 ( -0.988 0.709 -3.246) 3.466 2.033 ( -3.679 -0.299 1.772) 4.095 2.077 ( -19.008 -2.403 -0.573) 19.168 2.224 ( -3.346 -5.803 -0.240) 6.703 2.319 ( 0.703 0.366 0.975) 1.256 2.350 ( 0.716 -2.237 0.036) 2.349 2.560 ( -1.662 5.250 -2.189) 5.926 2.617 ( -5.620 4.904 -1.321) 7.575 2.716 ( 0.497 -4.237 -6.213) 7.537 3.006 ( 0.925 -1.540 3.798) 4.201 3.237 ( 1.642 0.137 1.963) 2.562 3.360 ( 4.697 2.043 -3.439) 6.170 3.480 ( 7.647 2.339 -0.541) 8.015 3.573 ( 12.718 3.981 0.746) 13.347 3.661 ( 6.432 -1.428 3.381) 7.406 3.842 ( -2.518 1.925 -0.974) 3.316 3.917 ( 0.580 0.033 1.806) 1.897 4.008 ( 2.020 -1.380 -2.213) 3.299 4.107 ( 2.745 -2.893 0.726) 4.054 5.394 ( -6.109 0.489 -0.029) 6.128 5.403 ( -6.544 0.499 -0.373) 6.573 5.653 ( 3.210 0.064 0.164) 3.214 5.683 ( 4.267 -0.400 -0.322) 4.297 6.011 ( -0.199 0.129 -0.088) 0.253 6.019 ( -1.048 0.103 0.606) 1.215 6.049 ( -0.119 -0.028 -0.259) 0.286 6.144 ( -0.402 -0.460 0.123) 0.623 6.961 ( -13.525 0.620 0.132) 13.540 7.208 ( -10.666 -2.020 -1.528) 10.962 7.479 ( -1.343 0.635 3.456) 3.762 7.609 ( -0.311 0.907 -1.005) 1.389 7.674 ( 0.434 -1.765 -0.176) 1.826 7.842 ( 2.960 -4.385 -0.870) 5.362 8.214 ( 8.902 2.108 1.301) 9.240 8.336 ( 3.509 2.536 -1.971) 4.757 ======================= Grid point 100 (36/75) ======================= q-point: (-0.33 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( -5.445 9.365 3.388) 11.351 1.073 ( -4.760 12.436 7.301) 15.186 1.233 ( -2.026 8.556 0.458) 8.805 1.268 ( -6.189 0.690 -6.923) 9.312 1.607 ( -15.674 8.853 2.596) 18.187 1.655 ( -8.023 -1.473 6.461) 10.405 1.704 ( -14.621 1.246 -0.782) 14.695 1.818 ( -5.708 1.018 -2.290) 6.234 1.992 ( 3.899 -0.179 2.868) 4.843 2.021 ( 2.888 1.497 -1.977) 3.806 2.250 ( -1.489 -7.308 0.411) 7.470 2.346 ( -0.236 1.610 -0.262) 1.648 2.444 ( 5.511 -2.563 -1.311) 6.218 2.480 ( -1.852 7.819 -1.185) 8.123 2.509 ( 2.733 3.714 -2.066) 5.052 2.740 ( -0.808 -3.563 -7.873) 8.680 3.046 ( 1.619 0.679 3.822) 4.206 3.239 ( -0.835 0.341 1.031) 1.370 3.409 ( 3.922 0.762 -0.554) 4.033 3.592 ( 4.162 -0.988 -2.477) 4.943 3.714 ( 5.445 1.528 0.626) 5.690 3.759 ( -2.544 -3.055 1.319) 4.188 3.817 ( 4.326 0.311 0.690) 4.392 3.938 ( 6.109 1.878 -0.828) 6.444 4.100 ( 5.440 -1.382 4.013) 6.899 4.219 ( 7.385 -0.925 -1.323) 7.560 5.263 ( -7.521 0.615 -0.226) 7.549 5.288 ( -6.162 0.250 -0.188) 6.170 5.703 ( 2.539 -0.048 0.026) 2.539 5.749 ( 2.748 0.055 -0.158) 2.753 5.999 ( -1.056 0.121 0.886) 1.384 6.020 ( 0.716 -1.389 -0.074) 1.564 6.045 ( -0.326 0.004 -0.610) 0.691 6.140 ( -0.253 -0.225 0.156) 0.373 6.693 ( -15.755 -0.291 0.349) 15.761 6.975 ( -18.286 -3.568 -3.704) 18.996 7.453 ( -1.444 -0.157 6.143) 6.312 7.571 ( 0.388 4.645 -0.019) 4.661 7.745 ( 4.006 -1.465 -3.118) 5.284 7.925 ( 1.606 -2.344 -0.930) 2.990 8.337 ( 6.717 1.494 0.612) 6.908 8.386 ( 4.657 1.635 -1.134) 5.064 ======================= Grid point 101 (37/75) ======================= q-point: (-0.22 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( -5.538 10.334 8.468) 14.463 0.799 ( -11.723 12.779 6.911) 18.668 1.075 ( -5.198 9.611 -3.300) 11.414 1.162 ( -7.869 5.046 -1.643) 9.491 1.192 ( -9.626 11.893 2.384) 15.485 1.455 ( -9.651 2.740 3.509) 10.628 1.569 ( -3.179 0.271 3.449) 4.699 1.747 ( -2.232 1.540 -6.926) 7.437 1.988 ( 0.984 7.095 1.478) 7.314 2.066 ( 1.354 0.047 0.018) 1.355 2.298 ( 0.074 -1.697 -2.447) 2.978 2.335 ( 0.029 -5.594 0.503) 5.616 2.404 ( 1.201 5.605 1.067) 5.831 2.523 ( 1.561 4.617 -3.102) 5.777 2.554 ( 2.953 -2.721 0.803) 4.094 2.793 ( 1.412 -6.011 -8.229) 10.288 3.051 ( 1.008 2.049 2.628) 3.481 3.214 ( -0.249 2.586 -1.103) 2.822 3.478 ( 3.393 -0.768 1.668) 3.858 3.645 ( 0.792 -1.570 -2.547) 3.096 3.705 ( -4.651 -3.739 1.478) 6.148 3.766 ( 1.302 -1.176 -3.658) 4.057 3.915 ( 4.240 -0.809 4.731) 6.404 4.062 ( 7.569 -0.700 1.464) 7.741 4.244 ( 9.032 -0.506 2.859) 9.487 4.342 ( 5.148 0.944 -0.786) 5.292 5.131 ( -6.100 0.693 0.224) 6.143 5.184 ( -4.724 0.270 -0.800) 4.799 5.746 ( 2.174 -0.177 -0.050) 2.181 5.779 ( 1.032 0.517 -0.034) 1.155 5.981 ( -0.680 0.127 1.044) 1.253 6.038 ( -0.315 0.048 -0.904) 0.959 6.064 ( 2.009 -2.254 -0.010) 3.019 6.141 ( -0.054 -0.468 0.114) 0.484 6.432 ( -12.582 0.300 0.089) 12.585 6.633 ( -23.387 -2.868 -5.161) 24.120 7.429 ( -1.403 -0.146 6.316) 6.471 7.529 ( 1.236 7.282 0.030) 7.387 7.830 ( 3.859 -1.249 -2.854) 4.959 7.937 ( -1.065 0.202 -1.428) 1.793 8.422 ( 3.974 0.736 0.270) 4.051 8.454 ( 3.358 0.312 -0.631) 3.431 ======================= Grid point 102 (38/75) ======================= q-point: (-0.11 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( -0.000 14.032 9.359) 16.867 0.525 ( -0.000 10.240 12.639) 16.267 0.859 ( -0.000 17.894 18.355) 25.634 0.935 ( -0.000 8.724 -4.998) 10.054 1.128 ( -0.000 1.038 -13.204) 13.245 1.337 ( -0.000 2.943 5.591) 6.318 1.538 ( 0.000 -0.392 -0.603) 0.719 1.698 ( -0.000 3.329 -8.756) 9.368 1.920 ( -0.000 6.933 3.654) 7.837 2.071 ( -0.000 0.596 0.607) 0.851 2.295 ( -0.000 1.529 -0.313) 1.560 2.398 ( -0.000 1.324 1.780) 2.219 2.423 ( 0.000 -7.904 -2.313) 8.235 2.467 ( -0.000 5.885 -4.319) 7.300 2.612 ( 0.000 -3.304 2.396) 4.081 2.872 ( 0.000 -6.095 -5.986) 8.543 3.044 ( -0.000 1.976 -0.863) 2.156 3.181 ( -0.000 3.321 -2.230) 4.001 3.519 ( 0.000 -0.420 1.739) 1.789 3.663 ( 0.000 -1.033 -2.149) 2.385 3.710 ( 0.000 -6.444 5.288) 8.336 3.793 ( 0.000 -1.721 -3.333) 3.751 3.949 ( -0.000 1.478 5.004) 5.218 4.202 ( 0.000 -4.597 -0.206) 4.602 4.352 ( 0.000 -0.392 1.301) 1.359 4.367 ( -0.000 0.540 -0.139) 0.557 5.061 ( -0.000 0.735 1.074) 1.302 5.136 ( -0.000 0.706 -2.286) 2.392 5.776 ( -0.000 0.160 0.045) 0.166 5.779 ( -0.000 0.121 -0.038) 0.127 5.974 ( -0.000 0.116 1.053) 1.059 6.034 ( -0.000 0.068 -1.097) 1.099 6.119 ( 0.000 -1.036 0.520) 1.160 6.146 ( 0.000 -1.620 -0.429) 1.676 6.292 ( -0.000 2.012 0.393) 2.050 6.327 ( -0.000 2.599 -1.666) 3.087 7.411 ( -0.000 0.670 4.151) 4.205 7.467 ( -0.000 6.930 -0.095) 6.931 7.897 ( 0.000 -1.021 -0.527) 1.150 7.901 ( -0.000 0.654 -2.147) 2.244 8.454 ( -0.000 0.340 0.422) 0.542 8.484 ( 0.000 -0.052 -0.615) 0.617 ======================= Grid point 105 (39/75) ======================= q-point: ( 0.22 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.112 ( 8.478 0.000 6.963) 10.971 1.180 ( 7.038 0.000 1.101) 7.123 1.363 ( 15.707 0.000 2.593) 15.919 1.380 ( 1.797 0.000 1.871) 2.594 1.546 ( -0.644 -0.000 1.247) 1.403 1.798 ( 1.350 0.000 -4.933) 5.114 1.882 ( 3.570 0.000 1.288) 3.795 1.980 ( -3.578 -0.000 -1.996) 4.097 2.094 ( -6.449 -0.000 2.670) 6.980 2.222 ( -5.417 -0.000 -2.434) 5.939 2.324 ( 6.160 0.000 0.226) 6.164 2.365 ( -0.952 -0.000 -0.062) 0.954 2.386 ( 3.091 0.000 -0.232) 3.100 2.451 ( 5.163 0.000 -1.176) 5.296 2.725 ( 17.533 0.000 -0.243) 17.534 2.831 ( -1.033 -0.000 -6.718) 6.797 3.057 ( -12.148 -0.000 1.059) 12.194 3.124 ( -11.336 -0.000 -0.464) 11.345 3.179 ( 4.798 0.000 3.086) 5.705 3.299 ( 3.802 0.000 -1.258) 4.005 3.406 ( 2.737 0.000 4.421) 5.200 3.614 ( -3.391 -0.000 -3.989) 5.235 3.853 ( 0.339 0.000 2.062) 2.090 3.868 ( -0.139 -0.000 1.716) 1.722 4.057 ( -3.142 -0.000 -0.051) 3.143 4.083 ( -1.088 -0.000 -0.543) 1.216 5.490 ( 5.436 0.000 -0.087) 5.436 5.495 ( 5.157 0.000 -0.230) 5.163 5.593 ( -3.997 -0.000 0.507) 4.029 5.626 ( -4.537 -0.000 -0.626) 4.580 6.034 ( 0.810 0.000 0.434) 0.919 6.047 ( -0.323 -0.000 -0.082) 0.333 6.074 ( 0.057 0.000 0.226) 0.233 6.081 ( 0.092 0.000 -0.088) 0.128 7.177 ( 6.615 0.000 0.618) 6.644 7.231 ( 3.321 0.000 -1.435) 3.618 7.490 ( 2.659 0.000 1.881) 3.257 7.590 ( -2.773 -0.000 -2.137) 3.501 7.843 ( 1.684 0.000 3.595) 3.970 7.876 ( -11.602 -0.000 0.981) 11.643 8.050 ( -3.941 -0.000 0.460) 3.968 8.238 ( 4.640 0.000 -5.177) 6.953 ======================= Grid point 106 (40/75) ======================= q-point: ( 0.33 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( 3.572 4.223 0.703) 5.575 1.310 ( 7.497 0.243 -0.015) 7.501 1.416 ( 6.655 4.922 8.618) 11.949 1.516 ( -1.197 1.207 1.965) 2.599 1.653 ( 6.874 -5.265 -1.366) 8.766 1.788 ( 0.174 -0.066 -2.156) 2.164 1.856 ( -6.721 -0.644 2.536) 7.212 1.936 ( 1.500 -0.920 0.356) 1.795 2.045 ( 2.131 4.946 -0.020) 5.386 2.149 ( -4.635 -2.715 -1.190) 5.502 2.325 ( -3.413 -0.609 -2.591) 4.328 2.365 ( -10.881 -1.129 -0.976) 10.983 2.429 ( -1.065 0.724 -3.451) 3.683 2.473 ( 5.496 -3.900 -3.234) 7.475 2.660 ( -12.169 -1.534 2.620) 12.542 2.747 ( -5.465 0.003 -0.671) 5.506 3.043 ( -0.446 0.609 3.735) 3.811 3.208 ( 17.217 0.856 -2.700) 17.448 3.258 ( 4.167 2.717 1.617) 5.230 3.384 ( 4.787 -1.767 -1.399) 5.291 3.504 ( 9.278 4.777 -0.408) 10.443 3.590 ( 1.827 -1.291 0.814) 2.381 3.843 ( 0.794 1.368 0.719) 1.738 3.898 ( 0.528 -2.706 2.625) 3.807 3.996 ( -3.213 -0.008 -0.695) 3.288 4.055 ( -2.184 -0.239 -1.308) 2.557 5.502 ( -4.686 0.157 0.162) 4.692 5.524 ( -5.048 0.278 -0.602) 5.091 5.588 ( 4.182 0.111 0.038) 4.184 5.595 ( 4.287 -0.175 -0.180) 4.295 6.037 ( -0.699 0.133 0.201) 0.739 6.044 ( 0.315 0.159 -0.044) 0.355 6.057 ( -0.037 1.887 0.189) 1.897 6.104 ( 0.018 -2.302 0.069) 2.303 7.196 ( -4.381 2.827 -0.105) 5.215 7.256 ( -2.918 -2.934 -0.077) 4.139 7.533 ( -1.806 0.676 0.035) 1.928 7.552 ( 2.858 -0.582 -0.452) 2.952 7.709 ( -5.678 -0.497 1.373) 5.863 7.764 ( -6.406 -1.058 -0.538) 6.515 8.115 ( 8.221 1.141 2.995) 8.824 8.317 ( 4.314 0.562 -3.679) 5.697 ======================= Grid point 107 (41/75) ======================= q-point: (-0.56 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( 2.560 8.212 -1.463) 8.725 1.407 ( 2.933 2.207 2.016) 4.188 1.410 ( -1.965 2.744 -0.346) 3.393 1.461 ( -0.142 9.859 5.724) 11.402 1.679 ( -4.493 -3.238 2.793) 6.202 1.774 ( 2.083 -3.031 0.964) 3.802 1.886 ( -5.455 -0.420 0.339) 5.481 1.949 ( 3.008 0.747 -1.928) 3.650 2.038 ( -16.487 -0.317 -1.275) 16.539 2.074 ( 2.088 3.181 0.644) 3.859 2.111 ( -4.790 -5.041 -1.152) 7.049 2.307 ( -5.222 -1.275 0.975) 5.463 2.322 ( -0.462 -0.459 -0.727) 0.976 2.598 ( 0.403 -3.891 -6.575) 7.650 2.631 ( 3.074 -0.262 -2.093) 3.728 2.685 ( 1.116 0.822 0.051) 1.387 3.009 ( -1.242 1.944 5.807) 6.249 3.268 ( 0.277 2.354 0.913) 2.540 3.395 ( 5.348 1.457 -4.898) 7.397 3.494 ( 5.712 -1.316 -1.175) 5.979 3.623 ( 6.435 2.084 3.755) 7.736 3.693 ( 9.152 3.744 0.439) 9.898 3.856 ( -2.185 -0.811 1.706) 2.888 3.924 ( 3.806 1.204 0.396) 4.012 3.986 ( 1.842 -1.502 -1.834) 3.002 4.036 ( 0.144 -3.411 -0.257) 3.423 5.403 ( -5.925 0.416 -0.069) 5.940 5.413 ( -6.624 0.404 -0.386) 6.648 5.658 ( 3.642 0.402 0.055) 3.664 5.677 ( 4.342 -0.276 -0.233) 4.357 6.020 ( -1.005 0.151 0.461) 1.116 6.029 ( -0.700 1.498 0.023) 1.654 6.049 ( -0.079 0.024 -0.250) 0.263 6.119 ( -0.696 -1.970 0.112) 2.093 6.989 ( -14.171 2.178 0.148) 14.339 7.143 ( -13.475 -3.984 -1.009) 14.088 7.490 ( -1.962 0.489 3.057) 3.665 7.628 ( 4.524 0.353 -1.835) 4.895 7.662 ( 0.368 0.913 -0.015) 0.985 7.765 ( 3.264 -3.474 -0.136) 4.769 8.252 ( 8.189 1.522 1.820) 8.526 8.377 ( 3.596 1.542 -2.210) 4.494 ======================= Grid point 108 (42/75) ======================= q-point: (-0.44 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( -1.890 11.617 -0.363) 11.776 1.294 ( -4.597 3.633 -3.106) 6.632 1.327 ( -4.016 11.499 4.384) 12.945 1.411 ( 0.701 7.265 0.648) 7.327 1.606 ( -6.270 -2.109 5.818) 8.810 1.686 ( -14.479 0.306 1.645) 14.575 1.715 ( -11.963 -1.080 -1.376) 12.090 1.896 ( -3.121 0.376 -1.251) 3.383 1.931 ( 3.654 0.445 2.662) 4.542 2.070 ( 2.150 1.894 0.197) 2.872 2.131 ( -1.000 -3.569 0.237) 3.714 2.337 ( 3.244 -2.957 0.177) 4.393 2.382 ( 3.919 -2.398 -0.065) 4.595 2.589 ( -0.537 2.153 -9.670) 9.922 2.635 ( 2.359 6.411 -1.354) 6.964 2.717 ( 0.988 2.514 -1.667) 3.174 3.025 ( 2.745 -2.218 4.635) 5.826 3.239 ( -1.413 0.355 2.000) 2.474 3.446 ( 3.395 2.102 -3.370) 5.225 3.575 ( 2.011 -0.512 -2.100) 2.952 3.686 ( 0.547 -2.655 2.452) 3.655 3.745 ( -1.075 0.244 -0.949) 1.454 3.818 ( -0.667 -0.055 1.163) 1.342 3.986 ( 4.483 1.991 -0.057) 4.906 4.066 ( 6.824 -1.513 2.714) 7.498 4.184 ( 9.954 -2.212 -1.345) 10.285 5.278 ( -7.224 0.824 -0.364) 7.280 5.294 ( -6.275 0.313 -0.095) 6.284 5.709 ( 2.826 0.667 0.000) 2.904 5.748 ( 3.218 -0.168 -0.112) 3.225 6.001 ( -1.013 0.054 0.767) 1.272 6.008 ( -0.280 0.282 -0.016) 0.397 6.045 ( -0.279 0.021 -0.632) 0.692 6.121 ( -0.961 -1.696 0.141) 1.954 6.702 ( -15.380 1.120 0.148) 15.422 6.889 ( -18.982 -4.547 -1.717) 19.595 7.453 ( -1.800 0.143 5.758) 6.034 7.666 ( 3.754 4.513 -0.397) 5.884 7.724 ( 4.661 -0.709 -3.415) 5.822 7.877 ( 4.405 -2.658 -0.132) 5.147 8.367 ( 6.232 1.425 0.760) 6.438 8.419 ( 3.181 1.623 -1.099) 3.737 ======================= Grid point 109 (43/75) ======================= q-point: (-0.33 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( -3.397 13.241 3.537) 14.120 1.047 ( -12.262 10.834 3.438) 16.720 1.206 ( -1.556 4.030 -5.963) 7.364 1.279 ( -4.686 10.161 -3.642) 11.767 1.469 ( -5.241 9.947 7.355) 13.435 1.510 ( -5.258 2.189 3.891) 6.898 1.576 ( -3.523 0.911 5.143) 6.300 1.782 ( -2.833 2.701 -4.432) 5.913 2.050 ( 3.554 -2.789 1.865) 4.887 2.094 ( 1.844 1.687 0.657) 2.584 2.143 ( -1.852 -5.942 1.460) 6.393 2.357 ( -0.574 2.509 -3.715) 4.520 2.491 ( 3.417 -3.572 -0.290) 4.952 2.552 ( 0.589 8.496 -1.199) 8.601 2.621 ( 4.240 4.477 -4.216) 7.470 2.711 ( -0.160 -0.435 -7.182) 7.197 3.076 ( 1.022 0.201 5.508) 5.606 3.228 ( -0.188 -0.970 1.280) 1.617 3.488 ( 3.550 1.488 -1.959) 4.319 3.604 ( 0.110 -2.423 -2.310) 3.350 3.649 ( -5.348 -1.581 -0.363) 5.588 3.735 ( -0.936 -2.331 -4.669) 5.302 3.871 ( 3.322 -3.230 4.867) 6.720 4.037 ( 1.953 -2.303 2.162) 3.714 4.239 ( 10.031 0.394 1.404) 10.137 4.348 ( 6.006 -0.116 -0.408) 6.021 5.149 ( -5.629 1.096 -0.137) 5.736 5.187 ( -4.914 0.148 -0.384) 4.931 5.749 ( 2.405 0.502 -0.015) 2.457 5.787 ( 1.191 0.314 -0.003) 1.232 5.984 ( -0.664 0.131 0.981) 1.192 6.027 ( 1.968 -1.321 -0.058) 2.371 6.040 ( -0.251 0.069 -0.903) 0.940 6.121 ( -1.006 -1.583 0.126) 1.879 6.449 ( -10.921 1.185 0.003) 10.985 6.580 ( -18.718 -2.437 -1.599) 18.944 7.427 ( -1.051 -0.056 7.262) 7.338 7.674 ( 2.773 6.500 -1.565) 7.238 7.813 ( 4.549 -0.422 -2.634) 5.274 7.939 ( 0.765 -0.121 -0.837) 1.140 8.441 ( 3.486 1.103 0.071) 3.657 8.462 ( 2.482 0.511 -0.413) 2.568 ======================= Grid point 110 (44/75) ======================= q-point: (-0.22 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( -0.000 13.111 6.756) 14.750 0.790 ( -0.000 13.597 5.629) 14.716 1.122 ( -0.000 10.642 -5.903) 12.170 1.159 ( -0.000 2.610 -9.344) 9.702 1.265 ( -0.000 19.083 11.346) 22.201 1.412 ( -0.000 4.733 5.652) 7.372 1.550 ( -0.000 0.369 4.592) 4.607 1.741 ( -0.000 1.535 -6.533) 6.711 2.070 ( -0.000 6.429 0.332) 6.437 2.083 ( -0.000 0.513 0.864) 1.005 2.222 ( 0.000 -10.978 1.652) 11.101 2.324 ( -0.000 1.900 -4.089) 4.509 2.476 ( -0.000 6.999 1.543) 7.167 2.551 ( 0.000 -2.762 0.571) 2.820 2.603 ( -0.000 7.163 -5.046) 8.762 2.749 ( 0.000 -5.827 -8.567) 10.361 3.075 ( -0.000 1.160 4.662) 4.804 3.231 ( -0.000 0.826 -0.182) 0.845 3.527 ( -0.000 1.744 -1.249) 2.145 3.600 ( 0.000 -4.209 2.123) 4.714 3.630 ( 0.000 -2.533 -2.794) 3.772 3.755 ( 0.000 -2.479 -6.904) 7.335 3.936 ( 0.000 -2.554 6.191) 6.697 4.106 ( 0.000 -5.153 2.169) 5.591 4.350 ( -0.000 0.154 1.325) 1.334 4.382 ( -0.000 0.975 -0.361) 1.040 5.081 ( -0.000 1.242 0.808) 1.482 5.140 ( 0.000 -0.076 -1.591) 1.593 5.781 ( -0.000 0.335 0.042) 0.338 5.783 ( -0.000 0.317 -0.020) 0.318 5.977 ( -0.000 0.147 1.033) 1.043 6.035 ( -0.000 0.103 -1.082) 1.087 6.093 ( 0.000 -1.494 0.313) 1.526 6.109 ( 0.000 -2.042 -0.231) 2.055 6.332 ( -0.000 1.847 0.436) 1.898 6.366 ( -0.000 1.431 -1.059) 1.780 7.417 ( -0.000 0.038 7.298) 7.298 7.626 ( -0.000 8.131 -1.359) 8.244 7.875 ( 0.000 -0.966 -0.793) 1.250 7.923 ( -0.000 1.349 -2.887) 3.186 8.465 ( -0.000 0.792 0.118) 0.800 8.483 ( 0.000 -0.024 -0.448) 0.448 ======================= Grid point 115 (45/75) ======================= q-point: (-0.67 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.295 ( 4.079 0.000 0.254) 4.087 1.410 ( 2.862 0.000 -4.099) 4.999 1.454 ( -1.620 -0.000 3.831) 4.159 1.606 ( 6.613 0.000 8.303) 10.614 1.617 ( -5.518 -0.000 -1.112) 5.629 1.730 ( -4.168 -0.000 2.351) 4.785 1.876 ( -7.440 -0.000 0.247) 7.444 1.947 ( 8.517 0.000 -0.061) 8.517 2.038 ( -17.068 -0.000 -1.842) 17.167 2.051 ( -4.234 -0.000 -2.196) 4.769 2.128 ( 3.120 0.000 2.545) 4.026 2.290 ( -3.393 -0.000 -1.525) 3.720 2.318 ( -6.490 -0.000 -0.433) 6.504 2.543 ( 4.570 0.000 -8.373) 9.539 2.615 ( 5.138 0.000 2.133) 5.564 2.700 ( 0.236 0.000 -2.523) 2.534 3.038 ( -0.954 -0.000 7.636) 7.695 3.298 ( -1.664 -0.000 -0.664) 1.791 3.415 ( 6.026 0.000 -4.278) 7.390 3.465 ( 5.337 0.000 -1.857) 5.651 3.652 ( 5.381 0.000 3.988) 6.698 3.742 ( 8.522 0.000 -0.426) 8.532 3.847 ( -1.111 -0.000 3.306) 3.488 3.940 ( 7.465 0.000 -0.628) 7.492 3.946 ( 0.266 0.000 -0.171) 0.316 4.009 ( -2.702 -0.000 -1.827) 3.261 5.408 ( -5.894 -0.000 -0.088) 5.895 5.417 ( -6.599 -0.000 -0.385) 6.611 5.664 ( 4.112 0.000 0.044) 4.112 5.673 ( 4.117 0.000 -0.232) 4.124 6.021 ( -1.054 -0.000 0.523) 1.177 6.047 ( -0.071 -0.000 -0.415) 0.421 6.069 ( -0.807 -0.000 0.240) 0.842 6.077 ( -0.808 -0.000 -0.008) 0.808 7.030 ( -14.910 -0.000 0.667) 14.925 7.083 ( -13.779 -0.000 -1.367) 13.847 7.496 ( -2.205 -0.000 2.881) 3.628 7.627 ( 4.919 0.000 -2.136) 5.363 7.696 ( 3.427 0.000 0.412) 3.452 7.709 ( 1.419 0.000 -0.205) 1.433 8.268 ( 7.894 0.000 2.051) 8.156 8.393 ( 3.651 0.000 -2.381) 4.359 ======================= Grid point 117 (46/75) ======================= q-point: (-0.56 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( 1.103 7.776 -1.660) 8.027 1.391 ( -3.272 5.814 -1.268) 6.791 1.426 ( -2.066 -1.888 0.785) 2.907 1.526 ( -2.562 2.228 1.974) 3.927 1.629 ( -3.160 5.336 4.206) 7.493 1.658 ( -13.862 -1.953 0.196) 14.000 1.691 ( -10.548 -0.865 -0.818) 10.614 1.767 ( 0.018 -7.333 4.710) 8.715 2.017 ( 0.257 1.925 -0.344) 1.972 2.105 ( -5.443 2.902 2.938) 6.832 2.119 ( 2.874 0.751 -1.284) 3.237 2.252 ( 6.650 -4.318 0.243) 7.933 2.356 ( 3.372 -0.655 -0.332) 3.451 2.589 ( 0.655 -0.539 -12.060) 12.090 2.721 ( 6.210 2.142 -0.038) 6.570 2.772 ( 6.890 0.944 -0.392) 6.965 3.012 ( -0.414 1.131 5.825) 5.948 3.242 ( -3.573 -0.317 -0.928) 3.705 3.479 ( 2.870 1.343 -2.302) 3.917 3.562 ( 3.569 -1.153 -1.627) 4.088 3.661 ( -2.498 0.297 2.240) 3.368 3.739 ( -4.858 -0.671 -1.085) 5.023 3.821 ( -1.771 0.325 2.905) 3.418 3.974 ( -1.890 -1.867 -0.533) 2.710 4.077 ( 11.757 1.611 0.994) 11.909 4.146 ( 12.284 -1.395 -0.843) 12.391 5.292 ( -6.839 0.510 -0.295) 6.864 5.298 ( -6.543 0.012 -0.161) 6.545 5.726 ( 3.191 0.837 -0.001) 3.299 5.742 ( 3.294 -0.472 -0.105) 3.329 6.002 ( -1.044 0.040 0.731) 1.275 6.029 ( -0.956 1.727 -0.082) 1.975 6.046 ( -0.303 0.089 -0.559) 0.642 6.078 ( -1.203 -2.426 0.124) 2.711 6.734 ( -15.675 1.918 0.206) 15.793 6.810 ( -17.855 -3.178 -1.094) 18.169 7.456 ( -2.024 0.114 5.422) 5.789 7.710 ( 3.866 -0.135 -3.842) 5.452 7.751 ( 5.872 3.422 0.016) 6.797 7.819 ( 5.952 -3.045 -0.132) 6.687 8.388 ( 5.883 0.601 0.864) 5.976 8.444 ( 2.477 0.691 -1.109) 2.800 ======================= Grid point 118 (47/75) ======================= q-point: (-0.44 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( -6.557 8.246 0.186) 10.537 1.207 ( -6.934 9.935 0.923) 12.151 1.323 ( -2.388 6.159 -0.438) 6.620 1.439 ( -7.518 4.981 -3.554) 9.694 1.500 ( -0.427 -2.270 4.187) 4.782 1.568 ( -1.602 1.214 3.374) 3.928 1.625 ( 0.377 2.625 1.438) 3.017 1.818 ( -2.743 -2.625 -2.267) 4.422 1.952 ( -1.992 -1.076 7.818) 8.140 2.081 ( 1.458 -0.267 1.713) 2.265 2.135 ( 0.310 0.218 -0.401) 0.552 2.387 ( 3.246 0.187 -1.767) 3.701 2.426 ( 3.676 -2.366 -0.262) 4.379 2.606 ( 0.851 -1.061 -11.838) 11.915 2.755 ( 2.473 8.582 -0.299) 8.936 2.826 ( 4.498 8.385 -2.795) 9.917 3.049 ( 2.378 -2.761 4.871) 6.083 3.199 ( -2.165 -1.851 1.253) 3.112 3.511 ( 2.129 0.600 -1.594) 2.726 3.563 ( -2.338 -1.135 -2.010) 3.286 3.634 ( -2.887 -1.416 -1.526) 3.559 3.680 ( -2.541 -2.088 -2.452) 4.103 3.809 ( 0.531 -2.337 4.608) 5.194 3.975 ( -1.085 -3.349 1.009) 3.662 4.260 ( 9.735 1.408 1.017) 9.889 4.342 ( 7.578 -0.504 -0.420) 7.606 5.171 ( -5.403 0.954 -0.216) 5.491 5.190 ( -5.147 0.030 -0.116) 5.148 5.764 ( 2.238 0.898 0.010) 2.412 5.789 ( 1.443 -0.142 0.005) 1.450 5.986 ( -0.618 0.062 0.904) 1.097 6.016 ( 1.200 0.325 -0.065) 1.245 6.041 ( -0.204 0.051 -0.904) 0.928 6.082 ( -1.025 -2.175 0.110) 2.407 6.474 ( -10.758 1.370 -0.034) 10.845 6.537 ( -14.681 -1.916 -0.493) 14.814 7.426 ( -1.140 0.016 7.143) 7.233 7.757 ( 2.192 1.565 -4.817) 5.519 7.827 ( 5.266 2.167 0.081) 5.695 7.928 ( 3.127 -1.015 -0.716) 3.364 8.461 ( 3.057 0.879 0.024) 3.181 8.472 ( 1.544 0.448 -0.209) 1.621 ======================= Grid point 119 (48/75) ======================= q-point: (-0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( -0.000 8.048 3.434) 8.750 1.033 ( -0.000 14.288 2.366) 14.483 1.246 ( -0.000 6.010 -4.105) 7.278 1.304 ( -0.000 7.005 -5.194) 8.720 1.507 ( -0.000 5.905 5.643) 8.168 1.530 ( 0.000 -2.307 5.620) 6.075 1.576 ( -0.000 9.563 3.861) 10.313 1.770 ( -0.000 1.498 -4.397) 4.645 2.007 ( 0.000 -9.212 5.447) 10.702 2.096 ( -0.000 0.133 1.848) 1.853 2.135 ( -0.000 0.687 0.185) 0.711 2.383 ( -0.000 3.284 -3.860) 5.068 2.493 ( 0.000 -2.873 -0.028) 2.873 2.636 ( -0.000 0.686 -9.809) 9.833 2.678 ( -0.000 6.479 -1.214) 6.592 2.773 ( -0.000 9.955 -4.450) 10.904 3.084 ( 0.000 -0.526 6.505) 6.526 3.208 ( 0.000 -2.668 1.501) 3.061 3.542 ( 0.000 -1.740 -0.229) 1.755 3.573 ( 0.000 -2.811 -1.145) 3.035 3.581 ( -0.000 2.454 -4.710) 5.311 3.687 ( 0.000 -3.938 -4.988) 6.355 3.862 ( 0.000 -4.510 6.014) 7.517 4.005 ( 0.000 -4.713 1.653) 4.994 4.356 ( -0.000 0.346 1.257) 1.304 4.401 ( -0.000 0.878 -0.574) 1.049 5.106 ( -0.000 1.227 0.459) 1.310 5.139 ( 0.000 -0.060 -0.767) 0.769 5.789 ( -0.000 0.403 0.056) 0.407 5.791 ( -0.000 0.402 -0.003) 0.402 5.979 ( -0.000 0.130 0.994) 1.002 6.037 ( -0.000 0.105 -1.083) 1.088 6.065 ( 0.000 -1.281 0.127) 1.287 6.071 ( 0.000 -1.650 -0.091) 1.653 6.361 ( -0.000 1.000 0.460) 1.101 6.387 ( -0.000 0.748 -0.553) 0.930 7.416 ( 0.000 -0.057 7.753) 7.753 7.752 ( -0.000 3.882 -4.417) 5.880 7.869 ( -0.000 0.716 0.590) 0.927 7.947 ( -0.000 0.926 -1.990) 2.195 8.483 ( -0.000 0.883 -0.125) 0.892 8.483 ( -0.000 0.035 -0.116) 0.121 ======================= Grid point 126 (49/75) ======================= q-point: (-0.56 0.44 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( -11.271 -0.000 2.076) 11.461 1.392 ( 0.651 0.000 1.707) 1.827 1.430 ( -2.410 -0.000 -4.410) 5.025 1.455 ( -2.749 -0.000 1.177) 2.991 1.468 ( -3.780 -0.000 0.854) 3.875 1.502 ( -5.282 -0.000 -1.492) 5.488 1.681 ( -0.393 -0.000 2.236) 2.271 1.755 ( 3.179 0.000 3.260) 4.554 1.970 ( -6.539 -0.000 5.787) 8.732 2.080 ( 2.113 0.000 2.920) 3.605 2.135 ( -0.241 -0.000 -1.080) 1.107 2.377 ( 6.647 0.000 -1.482) 6.810 2.409 ( 2.560 0.000 0.096) 2.561 2.594 ( -0.042 -0.000 -12.300) 12.300 2.859 ( 6.510 0.000 0.139) 6.511 2.931 ( 8.610 0.000 -2.634) 9.004 3.010 ( -0.194 -0.000 4.996) 5.000 3.165 ( -3.972 -0.000 -1.606) 4.284 3.515 ( 0.617 0.000 -0.677) 0.916 3.572 ( -4.267 -0.000 -2.326) 4.860 3.587 ( -4.371 -0.000 0.572) 4.408 3.665 ( 0.635 0.000 -1.434) 1.569 3.791 ( -1.883 -0.000 4.309) 4.702 3.934 ( -1.083 -0.000 -0.455) 1.174 4.278 ( 8.704 0.000 1.357) 8.809 4.334 ( 8.557 0.000 -0.760) 8.590 5.183 ( -5.507 -0.000 -0.056) 5.507 5.188 ( -5.051 -0.000 -0.197) 5.054 5.780 ( 1.895 0.000 0.048) 1.896 5.782 ( 1.745 0.000 -0.022) 1.745 5.987 ( -0.598 -0.000 0.866) 1.053 6.034 ( -0.011 -0.000 -0.716) 0.716 6.039 ( 0.065 0.000 0.135) 0.150 6.048 ( -0.339 -0.000 -0.283) 0.441 6.503 ( -10.851 -0.000 -0.087) 10.851 6.504 ( -13.220 -0.000 -0.200) 13.222 7.427 ( -1.214 -0.000 7.028) 7.132 7.766 ( 2.308 0.000 -5.263) 5.747 7.863 ( 3.851 0.000 0.673) 3.910 7.910 ( 5.285 0.000 -1.005) 5.380 8.471 ( 3.059 0.000 0.054) 3.059 8.477 ( 0.972 0.000 -0.150) 0.984 ======================= Grid point 128 (50/75) ======================= q-point: (-0.44 0.44 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( -0.000 2.602 3.495) 4.357 1.306 ( -0.000 12.222 -1.404) 12.302 1.366 ( -0.000 5.329 0.448) 5.348 1.393 ( -0.000 2.677 -2.575) 3.714 1.469 ( 0.000 -3.537 2.614) 4.398 1.542 ( 0.000 -5.724 0.037) 5.724 1.664 ( -0.000 2.133 1.120) 2.409 1.796 ( -0.000 0.862 -2.401) 2.551 1.899 ( 0.000 -1.509 10.414) 10.523 2.101 ( -0.000 0.221 3.801) 3.808 2.133 ( 0.000 -0.309 -1.259) 1.297 2.428 ( -0.000 1.117 -0.585) 1.261 2.448 ( 0.000 -1.333 -0.256) 1.358 2.596 ( 0.000 -1.268 -13.177) 13.238 2.874 ( -0.000 8.687 -0.125) 8.688 2.972 ( -0.000 8.624 -4.226) 9.604 3.040 ( 0.000 -3.976 4.892) 6.304 3.144 ( 0.000 -3.498 0.157) 3.502 3.516 ( 0.000 -1.124 -1.905) 2.212 3.540 ( 0.000 -4.161 -3.456) 5.409 3.543 ( 0.000 -0.065 1.561) 1.562 3.677 ( -0.000 1.528 -3.154) 3.504 3.783 ( 0.000 -2.677 5.891) 6.471 3.935 ( 0.000 -2.013 0.079) 2.014 4.361 ( -0.000 0.162 1.227) 1.238 4.414 ( -0.000 0.320 -0.678) 0.750 5.125 ( -0.000 0.525 0.213) 0.567 5.138 ( -0.000 0.011 -0.287) 0.287 5.795 ( -0.000 0.193 0.068) 0.205 5.797 ( -0.000 0.186 0.010) 0.187 5.981 ( -0.000 0.053 0.970) 0.971 6.039 ( -0.000 0.048 -1.093) 1.094 6.046 ( 0.000 -0.500 0.015) 0.500 6.048 ( 0.000 -0.630 -0.026) 0.631 6.373 ( -0.000 0.269 0.495) 0.563 6.397 ( -0.000 0.227 -0.368) 0.432 7.416 ( 0.000 -0.022 7.649) 7.649 7.786 ( -0.000 0.384 -5.811) 5.823 7.894 ( -0.000 1.003 0.995) 1.413 7.959 ( -0.000 0.281 -1.396) 1.424 8.484 ( -0.000 0.048 0.201) 0.206 8.496 ( -0.000 0.398 -0.240) 0.465 ======================= Grid point 170 (51/75) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( 0.000 0.000 -12.010) 12.010 0.626 ( 0.000 0.000 12.010) 12.010 0.768 ( 0.000 0.000 -16.389) 16.389 0.768 ( 0.000 0.000 16.389) 16.389 1.217 ( 0.000 0.000 -21.563) 21.563 1.217 ( 0.000 0.000 21.563) 21.563 1.471 ( 0.000 0.000 -8.473) 8.473 1.471 ( 0.000 0.000 8.473) 8.473 2.015 ( 0.000 0.000 -5.778) 5.778 2.015 ( 0.000 0.000 5.778) 5.778 2.295 ( 0.000 0.000 -1.958) 1.958 2.295 ( 0.000 0.000 1.958) 1.958 2.445 ( 0.000 0.000 -2.947) 2.947 2.445 ( 0.000 0.000 2.947) 2.947 2.789 ( 0.000 0.000 -7.377) 7.377 2.789 ( 0.000 0.000 7.377) 7.377 3.052 ( 0.000 0.000 -4.689) 4.689 3.052 ( 0.000 0.000 4.689) 4.689 3.599 ( 0.000 0.000 -3.748) 3.748 3.599 ( 0.000 0.000 3.748) 3.748 3.866 ( 0.000 0.000 -2.101) 2.101 3.866 ( 0.000 0.000 2.101) 2.101 4.087 ( 0.000 0.000 -10.756) 10.756 4.087 ( 0.000 0.000 10.756) 10.756 4.360 ( 0.000 0.000 -0.051) 0.051 4.360 ( 0.000 0.000 0.051) 0.051 5.086 ( 0.000 0.000 -1.643) 1.643 5.086 ( 0.000 0.000 1.643) 1.643 5.776 ( 0.000 0.000 -0.070) 0.070 5.776 ( 0.000 0.000 0.070) 0.070 6.002 ( 0.000 0.000 -1.509) 1.509 6.002 ( 0.000 0.000 1.509) 1.509 6.148 ( 0.000 0.000 -0.859) 0.859 6.148 ( 0.000 0.000 0.859) 0.859 6.277 ( 0.000 0.000 -0.408) 0.408 6.277 ( 0.000 0.000 0.408) 0.408 7.395 ( 0.000 0.000 -0.158) 0.158 7.395 ( 0.000 0.000 0.158) 0.158 7.903 ( 0.000 0.000 -0.239) 0.239 7.903 ( 0.000 0.000 0.239) 0.239 8.467 ( 0.000 0.000 -0.847) 0.847 8.467 ( 0.000 0.000 0.847) 0.847 ======================= Grid point 172 (52/75) ======================= q-point: ( 0.11 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( 10.748 -2.695 0.000) 11.080 0.815 ( 13.227 -4.863 0.000) 14.093 0.826 ( 7.215 -0.291 0.000) 7.220 0.884 ( 8.834 -4.817 -0.000) 10.062 1.288 ( 6.979 -2.595 0.000) 7.446 1.338 ( 9.596 -6.974 -0.000) 11.863 1.542 ( 6.943 -0.586 -0.000) 6.968 1.546 ( 7.561 -1.293 0.000) 7.671 2.006 ( -1.184 -0.026 0.000) 1.184 2.021 ( -0.513 -1.406 -0.000) 1.497 2.276 ( -1.295 0.533 0.000) 1.400 2.303 ( -0.655 -2.781 0.000) 2.857 2.423 ( -1.233 1.802 0.000) 2.184 2.448 ( 0.043 -1.421 0.000) 1.422 2.704 ( -5.463 4.936 0.000) 7.362 2.741 ( -3.514 2.165 -0.000) 4.127 3.055 ( -0.264 -1.107 -0.000) 1.138 3.090 ( 1.429 -3.843 0.000) 4.100 3.573 ( -1.775 2.235 0.000) 2.854 3.598 ( -0.485 -0.465 -0.000) 0.673 3.801 ( -2.841 4.027 0.000) 4.928 3.823 ( -2.585 2.984 0.000) 3.948 4.016 ( -5.958 0.383 0.000) 5.970 4.042 ( -6.668 -1.741 0.000) 6.891 4.278 ( -6.154 0.419 0.000) 6.168 4.299 ( -7.196 -1.778 -0.000) 7.413 5.140 ( 5.884 0.681 0.000) 5.923 5.157 ( 5.992 -0.890 -0.000) 6.058 5.754 ( -1.690 0.592 0.000) 1.791 5.766 ( -1.261 -0.641 0.000) 1.415 6.008 ( 0.585 0.131 -0.000) 0.600 6.011 ( 0.667 -0.204 0.000) 0.697 6.109 ( -1.742 2.061 0.000) 2.698 6.139 ( -0.983 -0.864 0.000) 1.309 6.459 ( 17.119 2.842 -0.000) 17.354 6.533 ( 20.561 -3.638 0.000) 20.880 7.430 ( 2.961 -1.307 0.000) 3.237 7.459 ( 3.566 -3.514 0.000) 5.006 7.847 ( -3.334 3.471 0.000) 4.813 7.902 ( -0.760 -1.769 0.000) 1.925 8.427 ( -4.237 0.135 0.000) 4.239 8.432 ( -4.040 -0.363 -0.000) 4.057 ======================= Grid point 174 (53/75) ======================= q-point: ( 0.22 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 6.559 1.561 0.000) 6.743 1.037 ( 7.889 -5.736 0.000) 9.754 1.054 ( 6.920 -6.197 -0.000) 9.289 1.114 ( 11.327 -2.884 -0.000) 11.689 1.494 ( 8.841 -6.515 0.000) 10.982 1.582 ( 6.515 -6.704 0.000) 9.348 1.770 ( 18.694 -0.038 -0.000) 18.694 1.774 ( 17.092 -0.256 0.000) 17.094 1.969 ( -2.551 0.559 0.000) 2.612 2.012 ( -1.729 -1.010 -0.000) 2.002 2.285 ( 3.139 -1.490 0.000) 3.474 2.329 ( -0.246 -3.952 0.000) 3.960 2.376 ( -0.874 2.676 0.000) 2.815 2.440 ( -3.928 -0.868 0.000) 4.022 2.535 ( -7.359 4.871 0.000) 8.825 2.670 ( -1.191 0.695 0.000) 1.379 3.065 ( 0.016 -1.052 -0.000) 1.052 3.167 ( 2.512 -4.267 0.000) 4.952 3.492 ( -3.296 4.734 0.000) 5.768 3.570 ( -4.094 0.149 -0.000) 4.097 3.699 ( -9.160 -1.017 -0.000) 9.216 3.744 ( -4.576 -1.723 0.000) 4.890 3.906 ( -4.196 2.971 -0.000) 5.142 3.916 ( -4.550 0.609 0.000) 4.591 4.166 ( -8.352 -0.419 0.000) 8.362 4.197 ( -3.240 -0.522 -0.000) 3.281 5.258 ( 7.458 0.284 0.000) 7.463 5.278 ( 6.426 -0.405 -0.000) 6.438 5.712 ( -2.189 0.723 0.000) 2.305 5.741 ( -2.455 -0.480 0.000) 2.501 6.019 ( 0.773 0.133 -0.000) 0.784 6.026 ( 0.751 -0.162 0.000) 0.768 6.058 ( -1.381 2.230 0.000) 2.623 6.133 ( -0.667 -1.117 0.000) 1.301 6.734 ( 16.404 3.163 0.000) 16.706 6.917 ( 16.940 -3.188 0.000) 17.238 7.509 ( 3.646 -1.544 0.000) 3.959 7.530 ( 1.074 -1.357 0.000) 1.731 7.760 ( -0.601 4.966 0.000) 5.002 7.916 ( 0.165 -1.176 0.000) 1.187 8.329 ( -6.568 -0.910 0.000) 6.631 8.335 ( -7.498 -0.946 -0.000) 7.557 ======================= Grid point 176 (54/75) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( 3.460 1.801 0.000) 3.901 1.208 ( 3.652 -6.366 0.000) 7.339 1.219 ( 6.614 -6.383 -0.000) 9.191 1.315 ( 10.033 0.609 -0.000) 10.051 1.684 ( 3.483 -8.393 -0.000) 9.087 1.732 ( 3.209 -5.112 0.000) 6.036 1.886 ( -2.293 2.032 0.000) 3.064 1.913 ( -1.609 3.815 -0.000) 4.140 2.095 ( 12.163 2.421 0.000) 12.401 2.116 ( 13.115 1.982 0.000) 13.264 2.340 ( 1.835 3.618 0.000) 4.056 2.347 ( -5.045 -0.558 0.000) 5.075 2.357 ( -3.795 -0.807 -0.000) 3.880 2.431 ( 5.118 -1.529 0.000) 5.342 2.460 ( 11.798 -6.537 0.000) 13.488 2.671 ( -0.055 -0.153 0.000) 0.162 3.070 ( 0.496 0.945 0.000) 1.067 3.245 ( 0.658 -2.715 0.000) 2.793 3.365 ( -4.990 5.999 0.000) 7.803 3.428 ( -10.829 -1.910 0.000) 10.996 3.489 ( -15.180 -4.460 0.000) 15.822 3.703 ( -4.337 -3.382 0.000) 5.500 3.825 ( -0.791 2.635 0.000) 2.751 3.918 ( 2.937 -1.071 0.000) 3.127 4.031 ( -5.190 2.635 0.000) 5.821 4.151 ( -2.376 0.426 0.000) 2.414 5.387 ( 6.814 -0.256 0.000) 6.819 5.390 ( 5.871 -0.177 -0.000) 5.874 5.662 ( -2.814 0.507 -0.000) 2.859 5.683 ( -4.228 0.142 0.000) 4.230 6.021 ( -0.403 1.278 0.000) 1.341 6.031 ( 0.643 0.104 -0.000) 0.651 6.042 ( 0.621 -0.040 0.000) 0.622 6.138 ( -0.058 -1.140 0.000) 1.142 6.971 ( 12.520 1.401 0.000) 12.598 7.178 ( 9.185 -2.612 0.000) 9.549 7.535 ( -0.718 -0.101 0.000) 0.725 7.558 ( 0.168 -0.900 -0.000) 0.915 7.763 ( 7.143 5.808 0.000) 9.207 7.892 ( -2.628 2.791 0.000) 3.834 8.192 ( -10.030 -2.041 0.000) 10.235 8.246 ( -4.245 -3.073 0.000) 5.241 ======================= Grid point 178 (55/75) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( 0.548 0.722 0.000) 0.907 1.299 ( 1.192 -2.662 0.000) 2.917 1.391 ( 5.533 -3.897 0.000) 6.768 1.466 ( 6.666 -0.069 -0.000) 6.667 1.706 ( -4.114 0.163 -0.000) 4.117 1.719 ( -5.022 0.745 0.000) 5.077 1.888 ( 1.506 0.970 -0.000) 1.791 1.909 ( 2.723 -3.853 0.000) 4.718 2.099 ( -2.695 3.069 0.000) 4.084 2.240 ( 1.302 1.014 0.000) 1.650 2.268 ( -1.511 1.149 0.000) 1.899 2.367 ( 7.103 -1.409 0.000) 7.242 2.419 ( 2.058 -0.401 0.000) 2.097 2.595 ( -5.771 -1.419 0.000) 5.943 2.684 ( 17.789 0.560 -0.000) 17.797 2.761 ( 10.352 -1.200 0.000) 10.421 3.074 ( 1.914 2.139 -0.000) 2.871 3.093 ( -15.860 -1.402 0.000) 15.922 3.224 ( -5.013 1.337 0.000) 5.188 3.298 ( -8.853 -1.984 0.000) 9.073 3.397 ( 1.474 -2.788 0.000) 3.154 3.633 ( -3.321 1.092 0.000) 3.496 3.835 ( 0.870 -2.155 0.000) 2.324 3.936 ( -1.974 3.254 0.000) 3.806 3.998 ( 3.575 -1.838 0.000) 4.020 4.097 ( -2.680 1.291 0.000) 2.974 5.492 ( 5.449 -0.290 0.000) 5.457 5.497 ( 4.732 -0.366 -0.000) 4.746 5.594 ( -5.147 0.430 -0.000) 5.165 5.602 ( -3.239 0.328 0.000) 3.256 6.012 ( 0.058 0.340 0.000) 0.345 6.038 ( 0.243 0.041 0.000) 0.246 6.051 ( 0.244 -0.023 0.000) 0.245 6.149 ( 0.128 -0.518 0.000) 0.534 7.134 ( 5.625 0.049 0.000) 5.626 7.301 ( 2.717 -1.202 0.000) 2.971 7.521 ( -0.602 0.084 0.000) 0.608 7.555 ( -0.403 -0.084 0.000) 0.411 7.801 ( -2.870 2.114 0.000) 3.565 7.874 ( 10.747 5.283 0.000) 11.975 8.029 ( -11.192 -3.718 0.000) 11.793 8.229 ( -0.948 -1.611 0.000) 1.869 ======================= Grid point 190 (56/75) ======================= q-point: ( 0.11 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 8.312 0.000 -3.899) 9.181 0.983 ( 8.312 0.000 3.899) 9.181 1.011 ( 10.900 0.000 -9.636) 14.548 1.011 ( 10.900 0.000 9.636) 14.548 1.467 ( 8.572 0.000 -8.261) 11.905 1.467 ( 8.572 0.000 8.261) 11.905 1.770 ( 19.380 0.000 -1.320) 19.425 1.770 ( 19.380 0.000 1.320) 19.425 1.988 ( -1.782 -0.000 -4.923) 5.236 1.988 ( -1.782 -0.000 4.923) 5.236 2.279 ( 0.732 0.000 -0.007) 0.732 2.279 ( 0.732 0.000 0.007) 0.732 2.412 ( -2.372 -0.000 -1.789) 2.971 2.412 ( -2.372 -0.000 1.789) 2.971 2.636 ( -5.806 -0.000 -7.956) 9.849 2.636 ( -5.806 -0.000 7.956) 9.849 3.088 ( 2.368 0.000 -3.786) 4.466 3.088 ( 2.368 0.000 3.786) 4.466 3.558 ( -2.919 -0.000 -3.149) 4.294 3.558 ( -2.919 -0.000 3.149) 4.294 3.705 ( -10.378 -0.000 -3.246) 10.874 3.705 ( -10.378 -0.000 3.246) 10.874 3.934 ( -3.998 -0.000 -1.737) 4.360 3.934 ( -3.998 -0.000 1.737) 4.360 4.172 ( -4.800 -0.000 -0.639) 4.842 4.172 ( -4.800 -0.000 0.639) 4.842 5.268 ( 6.951 0.000 -0.586) 6.975 5.268 ( 6.951 0.000 0.586) 6.975 5.728 ( -2.217 -0.000 -0.497) 2.272 5.728 ( -2.217 -0.000 0.497) 2.272 6.023 ( 0.793 0.000 -1.220) 1.455 6.023 ( 0.793 0.000 1.220) 1.455 6.101 ( -1.365 0.000 -0.025) 1.366 6.101 ( -1.365 0.000 0.025) 1.366 6.823 ( 16.233 0.000 -4.648) 16.885 6.823 ( 16.233 0.000 4.648) 16.885 7.506 ( 3.538 0.000 -1.796) 3.968 7.506 ( 3.538 0.000 1.796) 3.968 7.860 ( 0.807 0.000 -3.674) 3.762 7.860 ( 0.807 0.000 3.674) 3.762 8.323 ( -7.632 -0.000 -1.137) 7.717 8.323 ( -7.632 -0.000 1.137) 7.717 ======================= Grid point 192 (57/75) ======================= q-point: ( 0.22 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( 5.225 4.515 0.000) 6.905 1.118 ( 5.747 -2.452 0.000) 6.248 1.147 ( 10.466 1.913 0.000) 10.639 1.288 ( 11.889 -5.713 -0.000) 13.191 1.564 ( 4.310 -1.166 -0.000) 4.465 1.624 ( 4.750 -5.321 0.000) 7.132 1.932 ( -2.444 2.170 0.000) 3.268 1.955 ( -1.961 0.299 -0.000) 1.983 2.140 ( 17.388 1.782 0.000) 17.479 2.147 ( 17.504 1.017 -0.000) 17.533 2.298 ( -2.572 -2.172 0.000) 3.367 2.310 ( -3.912 -2.858 0.000) 4.845 2.358 ( 0.562 0.010 0.000) 0.562 2.371 ( 4.295 -1.790 -0.000) 4.653 2.519 ( 1.573 6.277 0.000) 6.471 2.628 ( 0.070 -4.214 -0.000) 4.215 3.110 ( 3.433 3.091 -0.000) 4.620 3.181 ( 3.198 -3.684 0.000) 4.878 3.404 ( -14.530 -0.317 0.000) 14.533 3.421 ( -15.609 -2.187 -0.000) 15.761 3.494 ( -4.255 6.486 0.000) 7.757 3.612 ( -3.505 -5.399 0.000) 6.437 3.876 ( -2.076 1.895 0.000) 2.811 3.900 ( 0.373 -0.792 0.000) 0.876 4.084 ( -3.014 2.779 0.000) 4.100 4.134 ( -2.506 -1.963 0.000) 3.184 5.386 ( 6.494 0.052 0.000) 6.494 5.387 ( 6.108 -0.090 -0.000) 6.109 5.673 ( -3.132 0.570 -0.000) 3.183 5.682 ( -3.693 -0.262 0.000) 3.703 6.034 ( 0.643 0.182 -0.000) 0.668 6.037 ( 0.550 -0.096 0.000) 0.559 6.060 ( -0.637 2.133 0.000) 2.226 6.105 ( -0.518 -2.138 0.000) 2.200 7.019 ( 11.266 3.474 0.000) 11.790 7.102 ( 9.560 -4.506 0.000) 10.569 7.536 ( 0.113 0.245 0.000) 0.269 7.544 ( 0.707 -0.537 -0.000) 0.888 7.876 ( 6.211 4.789 0.000) 7.843 7.925 ( 1.223 -0.009 0.000) 1.224 8.166 ( -10.066 -0.325 0.000) 10.071 8.187 ( -6.780 -2.425 -0.000) 7.201 ======================= Grid point 194 (58/75) ======================= q-point: ( 0.33 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( 2.674 6.747 0.000) 7.257 1.241 ( 5.009 -2.637 0.000) 5.661 1.338 ( 10.869 -0.702 0.000) 10.892 1.491 ( 6.966 1.167 0.000) 7.063 1.666 ( 3.314 -5.048 -0.000) 6.039 1.703 ( -1.595 -2.326 0.000) 2.820 1.877 ( 0.187 2.129 0.000) 2.137 1.917 ( -0.939 1.624 -0.000) 1.876 2.131 ( -6.995 0.445 0.000) 7.010 2.232 ( -3.616 -2.709 -0.000) 4.518 2.304 ( -0.841 2.620 0.000) 2.752 2.336 ( 7.620 -0.691 0.000) 7.651 2.402 ( 2.092 -1.070 0.000) 2.350 2.510 ( -2.839 -5.631 0.000) 6.306 2.707 ( 17.583 1.538 0.000) 17.651 2.747 ( 9.997 -0.418 -0.000) 10.006 3.076 ( -14.481 -0.122 0.000) 14.482 3.120 ( -3.289 0.648 0.000) 3.352 3.201 ( -4.097 -0.233 0.000) 4.104 3.328 ( 3.371 -3.831 0.000) 5.103 3.375 ( -1.839 6.891 0.000) 7.132 3.616 ( -1.658 -3.425 0.000) 3.806 3.829 ( -0.504 1.902 0.000) 1.967 3.949 ( 2.467 -2.962 0.000) 3.855 4.005 ( -2.554 3.439 0.000) 4.283 4.101 ( -2.981 -0.854 0.000) 3.101 5.490 ( 5.396 -0.019 0.000) 5.396 5.492 ( 5.048 -0.150 -0.000) 5.051 5.603 ( -4.877 0.405 -0.000) 4.894 5.608 ( -3.659 0.201 0.000) 3.664 6.031 ( -0.005 1.460 0.000) 1.460 6.040 ( 0.221 0.138 -0.000) 0.261 6.051 ( 0.268 0.122 0.000) 0.294 6.123 ( 0.155 -1.960 0.000) 1.967 7.151 ( 5.808 1.715 0.000) 6.056 7.259 ( 4.117 -2.875 0.000) 5.022 7.527 ( -0.378 0.508 0.000) 0.633 7.550 ( -0.261 -0.433 -0.000) 0.506 7.846 ( -6.269 2.312 0.000) 6.681 7.938 ( -4.067 -1.476 0.000) 4.327 8.011 ( 1.356 4.310 0.000) 4.518 8.184 ( 1.670 -2.983 0.000) 3.419 ======================= Grid point 196 (59/75) ======================= q-point: (-0.56 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( 2.063 6.260 0.000) 6.591 1.328 ( 2.866 0.262 0.000) 2.878 1.477 ( 2.806 4.508 -0.000) 5.310 1.498 ( -4.058 2.576 0.000) 4.807 1.685 ( 2.312 -2.226 0.000) 3.209 1.730 ( 4.815 2.382 0.000) 5.372 1.880 ( -2.384 0.124 0.000) 2.387 1.952 ( 4.919 0.047 0.000) 4.920 2.027 ( -4.308 -3.210 0.000) 5.372 2.211 ( -3.960 -1.892 0.000) 4.389 2.253 ( -2.364 -0.213 0.000) 2.374 2.372 ( -6.494 -1.000 0.000) 6.571 2.415 ( -3.035 -0.590 0.000) 3.092 2.545 ( 5.169 -5.626 0.000) 7.640 2.686 ( -13.065 0.655 -0.000) 13.081 2.766 ( -7.901 -1.278 0.000) 8.004 3.078 ( -0.979 2.320 -0.000) 2.518 3.123 ( 15.205 1.340 0.000) 15.264 3.215 ( 3.674 1.766 0.000) 4.077 3.385 ( 11.754 5.380 0.000) 12.927 3.416 ( 2.536 -1.215 0.000) 2.812 3.622 ( 1.804 0.303 0.000) 1.830 3.847 ( 2.879 -1.567 0.000) 3.277 3.924 ( -2.990 2.713 0.000) 4.037 4.010 ( -1.221 -1.368 0.000) 1.833 4.059 ( -0.544 -1.873 0.000) 1.950 5.501 ( -5.394 0.491 0.000) 5.417 5.505 ( -4.486 0.400 -0.000) 4.504 5.589 ( 5.044 -0.128 -0.000) 5.046 5.596 ( 3.252 -0.253 0.000) 3.262 6.019 ( -0.055 1.055 0.000) 1.057 6.039 ( -0.257 0.082 0.000) 0.270 6.051 ( -0.236 -0.024 0.000) 0.237 6.142 ( -0.013 -1.225 0.000) 1.225 7.150 ( -5.081 1.617 0.000) 5.332 7.300 ( -2.260 -1.321 0.000) 2.617 7.524 ( 0.749 0.377 0.000) 0.839 7.553 ( 0.524 -0.258 0.000) 0.584 7.764 ( -0.927 -1.578 0.000) 1.830 7.785 ( -10.429 -3.405 0.000) 10.970 8.110 ( 9.562 4.249 0.000) 10.463 8.248 ( 3.423 0.212 0.000) 3.430 ======================= Grid point 198 (60/75) ======================= q-point: (-0.44 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( 0.205 5.741 0.000) 5.745 1.318 ( -4.012 2.364 0.000) 4.657 1.354 ( -4.270 6.459 0.000) 7.743 1.375 ( -3.429 8.987 -0.000) 9.619 1.814 ( 3.175 -5.214 0.000) 6.104 1.817 ( -3.573 2.828 -0.000) 4.557 1.818 ( 5.416 3.720 0.000) 6.570 1.872 ( -6.166 1.348 -0.000) 6.312 2.054 ( -6.518 -1.361 0.000) 6.659 2.069 ( -10.590 -2.628 0.000) 10.911 2.218 ( -5.101 -6.767 0.000) 8.474 2.345 ( 2.175 -0.726 0.000) 2.293 2.348 ( 1.684 -1.086 -0.000) 2.004 2.534 ( -1.418 5.796 0.000) 5.967 2.550 ( -11.832 -0.143 0.000) 11.833 2.676 ( 1.305 2.057 0.000) 2.436 3.053 ( 1.286 -0.834 0.000) 1.532 3.282 ( 1.799 0.862 -0.000) 1.995 3.293 ( 5.192 -0.468 0.000) 5.213 3.471 ( 6.211 2.024 0.000) 6.533 3.585 ( 14.116 4.909 0.000) 14.945 3.705 ( 5.808 -2.198 0.000) 6.210 3.831 ( -3.054 2.935 0.000) 4.236 3.941 ( -3.646 1.170 0.000) 3.829 3.976 ( 7.966 -2.845 0.000) 8.459 4.114 ( 1.711 -3.263 0.000) 3.685 5.396 ( -6.580 0.498 -0.219) 6.602 5.396 ( -6.098 0.443 0.219) 6.118 5.656 ( 2.969 -0.059 0.000) 2.970 5.678 ( 4.521 -0.297 0.000) 4.531 6.009 ( -0.189 0.147 0.000) 0.239 6.030 ( -0.625 0.024 -0.000) 0.626 6.043 ( -0.619 -0.005 0.000) 0.619 6.146 ( -0.375 -0.462 0.000) 0.595 6.963 ( -13.296 0.564 0.000) 13.308 7.189 ( -11.795 -1.579 0.000) 11.900 7.540 ( 1.300 0.447 0.000) 1.375 7.579 ( 2.403 0.974 -0.000) 2.593 7.673 ( -5.326 -2.791 0.000) 6.013 7.829 ( 3.809 -3.393 0.000) 5.101 8.240 ( 8.708 2.720 0.000) 9.123 8.300 ( 4.009 2.250 -0.000) 4.597 ======================= Grid point 200 (61/75) ======================= q-point: (-0.33 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( -2.319 5.564 0.000) 6.028 1.154 ( -8.544 3.069 -0.000) 9.078 1.202 ( -5.862 10.486 0.000) 12.013 1.218 ( -5.590 9.010 -0.000) 10.603 1.654 ( -9.507 6.884 0.000) 11.738 1.680 ( -7.135 2.418 0.000) 7.533 1.767 ( -11.356 -0.888 0.000) 11.390 1.787 ( -11.261 1.874 0.000) 11.416 1.968 ( 3.507 0.463 -0.000) 3.537 2.033 ( 3.161 1.288 0.000) 3.413 2.262 ( 0.464 -7.009 0.000) 7.024 2.334 ( -7.659 3.089 -0.000) 8.258 2.429 ( 4.926 -2.065 -0.000) 5.341 2.448 ( 2.171 3.485 0.000) 4.106 2.479 ( 5.066 1.746 0.000) 5.358 2.651 ( -2.031 0.257 0.000) 2.047 3.100 ( 2.588 1.191 -0.000) 2.849 3.242 ( -2.104 3.040 0.000) 3.697 3.401 ( 4.525 -3.392 0.000) 5.656 3.560 ( 3.350 -0.764 0.000) 3.436 3.726 ( 3.120 1.196 -0.000) 3.341 3.753 ( -3.988 -1.190 0.000) 4.162 3.849 ( 7.454 -1.822 0.000) 7.674 3.931 ( 6.575 2.214 0.000) 6.938 4.170 ( 11.008 -0.216 0.000) 11.010 4.178 ( 2.545 -2.504 -0.000) 3.570 5.260 ( -7.585 0.427 0.000) 7.597 5.285 ( -6.158 0.376 0.000) 6.170 5.703 ( 2.396 -0.088 0.000) 2.398 5.747 ( 2.911 0.112 0.000) 2.913 6.018 ( -0.722 -0.011 -0.000) 0.722 6.018 ( 0.705 -1.316 -0.000) 1.493 6.030 ( -0.745 -0.017 0.000) 0.745 6.143 ( -0.241 -0.233 0.000) 0.335 6.699 ( -15.868 -0.597 0.000) 15.880 6.928 ( -18.960 -1.867 0.000) 19.052 7.554 ( 0.786 1.041 0.000) 1.304 7.569 ( -0.788 4.066 -0.000) 4.142 7.682 ( 2.887 -2.752 -0.000) 3.989 7.913 ( 2.064 -1.263 0.000) 2.420 8.357 ( 4.877 1.812 0.000) 5.203 8.359 ( 6.689 1.421 -0.000) 6.839 ======================= Grid point 202 (62/75) ======================= q-point: (-0.22 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( -1.689 4.994 0.000) 5.272 0.948 ( -9.820 10.624 -0.000) 14.467 0.954 ( -11.209 6.556 0.000) 12.986 0.983 ( -7.405 7.340 -0.000) 10.427 1.433 ( -4.577 10.183 0.000) 11.164 1.522 ( -9.332 9.440 -0.000) 13.274 1.560 ( -4.065 1.648 0.000) 4.386 1.594 ( -6.551 3.406 0.000) 7.383 2.021 ( 2.637 1.377 0.000) 2.975 2.054 ( 1.040 2.071 -0.000) 2.317 2.262 ( 0.226 -1.046 0.000) 1.070 2.336 ( -0.817 -5.569 0.000) 5.628 2.406 ( 2.578 5.945 0.000) 6.480 2.492 ( 0.236 2.588 0.000) 2.598 2.606 ( 4.525 -4.120 -0.000) 6.119 2.650 ( 0.388 -5.262 0.000) 5.276 3.113 ( 1.855 3.572 -0.000) 4.025 3.173 ( -1.654 3.986 0.000) 4.316 3.510 ( 3.498 -3.753 0.000) 5.130 3.595 ( -0.173 -0.746 -0.000) 0.766 3.727 ( -2.149 -5.212 0.000) 5.638 3.727 ( -1.496 -2.886 -0.000) 3.251 4.002 ( 7.314 -1.694 0.000) 7.508 4.066 ( 6.993 0.627 0.000) 7.021 4.266 ( 5.579 -0.992 0.000) 5.666 4.332 ( 6.759 1.220 -0.000) 6.868 5.135 ( -5.347 0.215 0.000) 5.352 5.172 ( -5.748 0.619 -0.000) 5.781 5.745 ( 2.202 -0.156 0.000) 2.207 5.778 ( 1.135 0.561 0.000) 1.266 6.007 ( -0.463 -0.002 -0.000) 0.463 6.015 ( -0.715 0.145 0.000) 0.730 6.064 ( 2.103 -2.303 0.000) 3.118 6.143 ( -0.166 -0.435 0.000) 0.466 6.434 ( -13.128 0.080 0.000) 13.128 6.573 ( -20.545 0.351 0.000) 20.548 7.507 ( -0.408 5.514 0.000) 5.529 7.534 ( -0.978 3.390 -0.000) 3.528 7.785 ( 5.206 -2.310 -0.000) 5.695 7.921 ( -1.044 0.500 0.000) 1.158 8.429 ( 3.897 0.392 0.000) 3.916 8.442 ( 3.544 0.578 -0.000) 3.591 ======================= Grid point 204 (63/75) ======================= q-point: (-0.11 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( -0.000 9.298 -10.130) 13.751 0.732 ( -0.000 9.298 10.130) 13.751 0.826 ( -0.000 5.161 -13.674) 14.616 0.826 ( -0.000 5.161 13.674) 14.616 1.313 ( -0.000 9.351 -17.820) 20.125 1.313 ( -0.000 9.351 17.820) 20.125 1.500 ( -0.000 2.623 -8.439) 8.837 1.500 ( -0.000 2.623 8.439) 8.837 2.035 ( -0.000 1.723 -4.619) 4.930 2.035 ( -0.000 1.723 4.619) 4.930 2.313 ( -0.000 0.249 -2.712) 2.723 2.313 ( -0.000 0.249 2.712) 2.723 2.437 ( -0.000 0.600 -1.468) 1.586 2.437 ( -0.000 0.600 1.468) 1.586 2.711 ( 0.000 -6.023 -6.362) 8.761 2.711 ( 0.000 -6.023 6.362) 8.761 3.105 ( -0.000 4.021 -4.117) 5.755 3.105 ( -0.000 4.021 4.117) 5.755 3.585 ( 0.000 -1.441 -3.803) 4.067 3.585 ( 0.000 -1.441 3.803) 4.067 3.768 ( 0.000 -6.760 -0.549) 6.782 3.768 ( 0.000 -6.760 0.549) 6.782 4.109 ( -0.000 0.267 -7.273) 7.278 4.109 ( -0.000 0.267 7.273) 7.278 4.362 ( 0.000 0.223 -0.064) 0.232 4.362 ( 0.000 0.223 0.064) 0.232 5.092 ( -0.000 0.579 -1.677) 1.774 5.092 ( -0.000 0.579 1.677) 1.774 5.778 ( 0.000 0.143 -0.011) 0.144 5.778 ( 0.000 0.143 0.011) 0.144 6.003 ( -0.000 0.095 -1.486) 1.489 6.003 ( -0.000 0.095 1.486) 1.489 6.134 ( 0.000 -1.325 -0.422) 1.391 6.134 ( 0.000 -1.325 0.422) 1.391 6.304 ( -0.000 2.184 -0.374) 2.216 6.304 ( -0.000 2.184 0.374) 2.216 7.459 ( -0.000 5.468 -0.699) 5.513 7.459 ( -0.000 5.468 0.699) 5.513 7.885 ( 0.000 -1.335 -0.064) 1.337 7.885 ( 0.000 -1.335 0.064) 1.337 8.468 ( -0.000 0.093 -0.770) 0.776 8.468 ( -0.000 0.093 0.770) 0.776 ======================= Grid point 210 (64/75) ======================= q-point: ( 0.22 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( 4.618 0.000 -0.106) 4.620 1.197 ( 4.618 0.000 0.106) 4.620 1.411 ( 11.018 0.000 -0.123) 11.019 1.411 ( 11.018 0.000 0.123) 11.019 1.643 ( 1.941 0.000 -7.537) 7.783 1.643 ( 1.941 0.000 7.537) 7.783 1.929 ( 0.126 0.000 -2.462) 2.465 1.929 ( 0.126 0.000 2.462) 2.465 2.157 ( -7.403 -0.000 -2.496) 7.813 2.157 ( -7.403 -0.000 2.496) 7.813 2.341 ( 4.216 0.000 -1.300) 4.412 2.341 ( 4.216 0.000 1.300) 4.412 2.412 ( -1.053 0.000 -1.278) 1.656 2.412 ( -1.053 0.000 1.278) 1.656 2.734 ( 13.262 0.000 -1.667) 13.366 2.734 ( 13.262 0.000 1.667) 13.366 3.093 ( -11.713 -0.000 -1.623) 11.825 3.093 ( -11.713 -0.000 1.623) 11.825 3.251 ( 3.688 0.000 -2.296) 4.344 3.251 ( 3.688 0.000 2.296) 4.344 3.513 ( -1.096 0.000 -3.666) 3.826 3.513 ( -1.096 0.000 3.666) 3.826 3.886 ( 0.287 0.000 -0.107) 0.306 3.886 ( 0.287 0.000 0.107) 0.306 4.066 ( -2.722 -0.000 -0.347) 2.744 4.066 ( -2.722 -0.000 0.347) 2.744 5.490 ( 5.269 0.000 -0.118) 5.270 5.490 ( 5.269 0.000 0.118) 5.270 5.609 ( -4.297 -0.000 -0.819) 4.374 5.609 ( -4.297 -0.000 0.819) 4.374 6.043 ( 0.179 0.000 -0.323) 0.369 6.043 ( 0.179 0.000 0.323) 0.369 6.078 ( 0.108 0.000 -0.017) 0.109 6.078 ( 0.108 0.000 0.017) 0.109 7.199 ( 5.343 0.000 -0.717) 5.391 7.199 ( 5.343 0.000 0.717) 5.391 7.539 ( -0.234 -0.000 -2.308) 2.320 7.539 ( -0.234 -0.000 2.308) 2.320 7.892 ( -8.302 -0.000 -0.027) 8.302 7.892 ( -8.302 -0.000 0.027) 8.302 8.109 ( 3.967 0.000 -4.499) 5.998 8.109 ( 3.967 0.000 4.499) 5.998 ======================= Grid point 212 (65/75) ======================= q-point: ( 0.33 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 3.055 6.741 0.000) 7.401 1.307 ( 4.392 -2.658 0.000) 5.134 1.555 ( -0.987 2.895 0.000) 3.059 1.565 ( 11.208 3.728 0.000) 11.812 1.646 ( -2.913 -0.867 -0.000) 3.039 1.713 ( 7.097 -4.837 0.000) 8.588 1.898 ( -2.648 1.735 0.000) 3.165 1.940 ( -0.105 -1.845 0.000) 1.848 2.032 ( 0.206 5.337 0.000) 5.341 2.152 ( -0.993 -4.658 0.000) 4.763 2.265 ( -8.190 1.529 0.000) 8.331 2.322 ( -8.836 -3.867 0.000) 9.645 2.409 ( -1.161 0.230 0.000) 1.183 2.439 ( 3.096 -3.418 0.000) 4.612 2.703 ( -9.654 1.046 0.000) 9.710 2.731 ( -8.360 -1.746 0.000) 8.540 3.123 ( 6.236 1.650 0.000) 6.451 3.138 ( 12.170 0.097 -0.000) 12.170 3.284 ( 3.468 4.333 0.000) 5.550 3.364 ( 3.940 -3.565 0.000) 5.314 3.498 ( 8.974 5.783 0.000) 10.676 3.598 ( 5.001 -3.625 0.000) 6.177 3.856 ( 0.713 3.120 0.000) 3.201 3.941 ( 0.906 -4.653 0.000) 4.740 3.985 ( -3.320 2.893 0.000) 4.403 4.030 ( -3.485 -1.648 0.000) 3.855 5.509 ( -5.093 0.288 -0.000) 5.101 5.511 ( -4.633 0.133 0.000) 4.635 5.589 ( 4.566 0.121 0.000) 4.568 5.592 ( 3.799 -0.179 -0.000) 3.803 6.041 ( -0.252 0.143 0.000) 0.289 6.042 ( -0.179 0.369 -0.000) 0.410 6.060 ( -0.062 1.703 0.000) 1.704 6.105 ( 0.039 -2.335 0.000) 2.336 7.195 ( -4.237 2.857 0.000) 5.110 7.255 ( -3.099 -2.956 0.000) 4.283 7.534 ( 0.732 0.592 0.000) 0.941 7.545 ( 0.620 -0.512 0.000) 0.804 7.741 ( -4.643 -0.677 0.000) 4.692 7.742 ( -8.023 -0.960 -0.000) 8.080 8.187 ( 7.602 3.302 -0.000) 8.288 8.235 ( 5.596 -1.517 0.000) 5.798 ======================= Grid point 214 (66/75) ======================= q-point: (-0.56 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( 1.924 8.284 0.000) 8.505 1.370 ( -0.274 1.768 0.000) 1.789 1.457 ( -2.771 3.870 0.000) 4.760 1.554 ( -1.407 7.750 0.000) 7.876 1.703 ( 1.097 -4.394 0.000) 4.529 1.841 ( -0.497 -1.263 -0.000) 1.357 1.872 ( -0.773 2.270 0.000) 2.398 1.905 ( 0.171 1.297 0.000) 1.308 2.021 ( -9.847 -1.998 -0.000) 10.047 2.049 ( -8.010 -1.205 0.000) 8.100 2.117 ( 0.166 -0.463 0.000) 0.492 2.310 ( 1.023 -3.173 0.000) 3.334 2.334 ( -1.752 0.351 0.000) 1.787 2.479 ( -6.163 -5.348 -0.000) 8.160 2.622 ( 1.218 2.946 0.000) 3.188 2.693 ( 2.968 -1.345 0.000) 3.258 3.087 ( -2.383 4.797 0.000) 5.356 3.272 ( 1.364 -2.086 0.000) 2.492 3.333 ( 5.717 3.673 0.000) 6.795 3.478 ( 5.354 -1.811 0.000) 5.652 3.671 ( 11.765 3.558 0.000) 12.292 3.695 ( 3.114 1.635 0.000) 3.517 3.883 ( -2.456 1.319 0.000) 2.788 3.936 ( 8.289 -0.263 0.000) 8.294 3.956 ( -1.667 0.116 0.000) 1.671 4.028 ( 0.349 -5.086 0.000) 5.098 5.404 ( -5.964 0.403 0.000) 5.978 5.406 ( -6.612 0.391 -0.000) 6.624 5.659 ( 3.521 0.354 0.000) 3.539 5.673 ( 4.485 -0.240 0.000) 4.492 6.026 ( -0.654 1.285 0.000) 1.442 6.032 ( -0.608 0.139 0.000) 0.624 6.044 ( -0.609 0.250 0.000) 0.659 6.121 ( -0.676 -1.984 0.000) 2.096 6.992 ( -13.996 2.297 0.000) 14.183 7.129 ( -14.159 -3.896 0.000) 14.685 7.552 ( 1.581 0.688 0.000) 1.725 7.582 ( 2.828 -0.609 -0.000) 2.893 7.661 ( -1.206 1.302 0.000) 1.775 7.763 ( 3.591 -3.235 0.000) 4.833 8.293 ( 7.183 2.398 0.000) 7.572 8.330 ( 4.713 0.763 -0.000) 4.775 ======================= Grid point 216 (67/75) ======================= q-point: (-0.44 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( -0.527 9.049 0.000) 9.064 1.245 ( -6.039 6.096 0.000) 8.581 1.386 ( -3.841 6.893 0.000) 7.891 1.426 ( -3.745 11.327 0.000) 11.930 1.684 ( -11.778 -2.010 0.000) 11.948 1.691 ( -10.213 -1.552 -0.000) 10.330 1.720 ( -3.178 -2.971 0.000) 4.351 1.868 ( -8.441 3.109 0.000) 8.995 1.991 ( 6.578 2.402 -0.000) 7.003 2.059 ( 6.174 1.107 0.000) 6.272 2.142 ( -0.204 -3.618 0.000) 3.623 2.350 ( -4.420 -3.394 -0.000) 5.573 2.393 ( -0.369 0.062 0.000) 0.374 2.414 ( 6.104 -2.657 0.000) 6.658 2.615 ( 2.549 6.898 0.000) 7.354 2.711 ( -0.399 5.049 0.000) 5.064 3.079 ( 3.000 -2.388 0.000) 3.834 3.271 ( -1.980 -0.556 -0.000) 2.057 3.394 ( 4.561 2.468 0.000) 5.186 3.547 ( 1.493 -0.317 0.000) 1.527 3.709 ( -3.115 -2.408 0.000) 3.938 3.737 ( -2.220 -0.135 -0.000) 2.225 3.839 ( 2.430 0.502 0.000) 2.481 3.988 ( 6.209 2.611 0.000) 6.736 4.106 ( 4.003 -4.026 0.000) 5.677 4.157 ( 12.444 -0.985 -0.000) 12.483 5.273 ( -7.334 0.820 0.000) 7.379 5.292 ( -6.168 0.311 0.000) 6.176 5.709 ( 2.773 0.657 0.000) 2.850 5.746 ( 3.343 -0.149 0.000) 3.347 6.006 ( -0.271 0.184 0.000) 0.328 6.019 ( -0.689 0.102 -0.000) 0.697 6.031 ( -0.726 0.032 0.000) 0.726 6.123 ( -0.955 -1.708 0.000) 1.957 6.704 ( -15.511 1.049 0.000) 15.547 6.867 ( -18.805 -3.753 0.000) 19.176 7.572 ( 1.381 0.759 0.000) 1.576 7.619 ( -0.576 -0.403 -0.000) 0.703 7.679 ( 6.185 3.222 0.000) 6.974 7.874 ( 4.304 -2.516 0.000) 4.985 8.389 ( 5.596 1.499 0.000) 5.793 8.393 ( 3.899 1.648 -0.000) 4.233 ======================= Grid point 218 (68/75) ======================= q-point: (-0.33 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( -1.502 8.460 0.000) 8.593 1.069 ( -6.611 6.738 -0.000) 9.440 1.173 ( -7.747 9.580 -0.000) 12.321 1.183 ( -8.302 11.929 0.000) 14.534 1.577 ( -1.958 1.167 0.000) 2.279 1.589 ( -1.372 3.905 0.000) 4.139 1.663 ( -3.986 2.428 -0.000) 4.668 1.686 ( -6.555 5.535 0.000) 8.579 2.063 ( 4.176 3.036 -0.000) 5.163 2.112 ( 1.887 3.140 0.000) 3.663 2.199 ( 0.299 -6.618 0.000) 6.625 2.246 ( -4.016 0.113 -0.000) 4.018 2.485 ( 4.474 -3.634 -0.000) 5.764 2.529 ( 3.282 -1.985 0.000) 3.836 2.572 ( 1.809 7.998 0.000) 8.200 2.635 ( -1.853 4.870 0.000) 5.211 3.156 ( 2.783 -0.122 -0.000) 2.786 3.231 ( -1.857 1.442 0.000) 2.352 3.457 ( 3.905 -0.662 0.000) 3.961 3.569 ( -0.390 -1.871 -0.000) 1.912 3.648 ( -4.164 -2.413 0.000) 4.812 3.681 ( -3.864 -2.051 0.000) 4.375 3.946 ( 5.786 -3.653 0.000) 6.842 4.055 ( 1.321 -2.270 0.000) 2.627 4.251 ( 8.750 0.029 0.000) 8.751 4.344 ( 6.886 0.031 0.000) 6.886 5.147 ( -5.041 0.916 0.000) 5.123 5.183 ( -5.521 0.444 -0.000) 5.539 5.749 ( 2.438 0.523 0.000) 2.493 5.787 ( 1.247 0.323 0.000) 1.289 6.008 ( -0.373 0.090 -0.000) 0.384 6.016 ( -0.649 -0.112 0.000) 0.659 6.027 ( 1.991 -1.164 0.000) 2.306 6.122 ( -1.069 -1.592 0.000) 1.917 6.449 ( -10.990 1.163 0.000) 11.052 6.560 ( -17.481 -1.289 0.000) 17.528 7.581 ( 0.767 1.482 0.000) 1.669 7.597 ( -0.358 2.587 -0.000) 2.611 7.776 ( 6.843 1.644 0.000) 7.038 7.928 ( -0.190 0.041 0.000) 0.194 8.443 ( 3.080 0.933 0.000) 3.218 8.455 ( 2.929 0.748 -0.000) 3.023 ======================= Grid point 220 (69/75) ======================= q-point: (-0.22 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( -0.000 7.692 -1.542) 7.845 0.909 ( -0.000 7.692 1.542) 7.845 0.990 ( -0.000 11.314 -0.313) 11.318 0.990 ( -0.000 11.314 0.313) 11.318 1.524 ( -0.000 9.310 -8.151) 12.374 1.524 ( -0.000 9.310 8.151) 12.374 1.565 ( -0.000 4.008 -8.274) 9.194 1.565 ( -0.000 4.008 8.274) 9.194 2.080 ( -0.000 3.066 -0.849) 3.181 2.080 ( -0.000 3.066 0.849) 3.181 2.253 ( 0.000 -5.025 -1.796) 5.336 2.253 ( 0.000 -5.025 1.796) 5.336 2.516 ( -0.000 6.357 -2.415) 6.800 2.516 ( -0.000 6.357 2.415) 6.800 2.601 ( 0.000 -4.494 -4.367) 6.266 2.601 ( 0.000 -4.494 4.367) 6.266 3.178 ( -0.000 2.866 -4.186) 5.073 3.178 ( -0.000 2.866 4.186) 5.073 3.544 ( 0.000 -2.264 -2.586) 3.437 3.544 ( 0.000 -2.264 2.586) 3.437 3.662 ( 0.000 -3.889 -2.468) 4.606 3.662 ( 0.000 -3.889 2.468) 4.606 4.073 ( 0.000 -3.644 -4.669) 5.923 4.073 ( 0.000 -3.644 4.669) 5.923 4.370 ( 0.000 0.583 -0.327) 0.669 4.370 ( 0.000 0.583 0.327) 0.669 5.106 ( -0.000 0.734 -1.318) 1.509 5.106 ( -0.000 0.734 1.318) 1.509 5.782 ( 0.000 0.334 -0.004) 0.334 5.782 ( 0.000 0.334 0.004) 0.334 6.006 ( -0.000 0.116 -1.462) 1.467 6.006 ( -0.000 0.116 1.462) 1.467 6.102 ( 0.000 -1.779 -0.116) 1.783 6.102 ( 0.000 -1.779 0.116) 1.783 6.346 ( -0.000 1.830 -0.420) 1.877 6.346 ( -0.000 1.830 0.420) 1.877 7.561 ( -0.000 3.931 -4.878) 6.265 7.561 ( -0.000 3.931 4.878) 6.265 7.873 ( 0.000 0.492 -0.638) 0.806 7.873 ( 0.000 0.492 0.638) 0.806 8.472 ( -0.000 0.361 -0.454) 0.580 8.472 ( -0.000 0.361 0.454) 0.580 ======================= Grid point 230 (70/75) ======================= q-point: (-0.67 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.330 ( 2.790 0.000 -1.687) 3.261 1.330 ( 2.790 0.000 1.687) 3.261 1.548 ( -3.556 -0.000 -3.282) 4.839 1.548 ( -3.556 -0.000 3.282) 4.839 1.758 ( 0.951 0.000 -1.158) 1.498 1.758 ( 0.951 0.000 1.158) 1.498 1.910 ( 2.355 0.000 -3.298) 4.052 1.910 ( 2.355 0.000 3.298) 4.052 2.005 ( -12.307 -0.000 -0.695) 12.327 2.005 ( -12.307 -0.000 0.695) 12.327 2.209 ( 3.132 0.000 -2.997) 4.335 2.209 ( 3.132 0.000 2.997) 4.335 2.378 ( -3.850 -0.000 -4.586) 5.988 2.378 ( -3.850 -0.000 4.586) 5.988 2.660 ( 2.529 0.000 -1.552) 2.967 2.660 ( 2.529 0.000 1.552) 2.967 3.198 ( -1.417 0.000 -6.041) 6.205 3.198 ( -1.417 0.000 6.041) 6.205 3.414 ( 5.803 0.000 -1.537) 6.003 3.414 ( 5.803 0.000 1.537) 6.003 3.717 ( 6.766 0.000 -1.894) 7.026 3.717 ( 6.766 0.000 1.894) 7.026 3.918 ( 2.833 0.000 -1.273) 3.106 3.918 ( 2.833 0.000 1.273) 3.106 3.958 ( -0.651 -0.000 -1.684) 1.805 3.958 ( -0.651 -0.000 1.684) 1.805 5.409 ( -6.259 -0.000 -0.257) 6.265 5.409 ( -6.259 -0.000 0.257) 6.265 5.667 ( 4.127 0.000 -0.153) 4.130 5.667 ( 4.127 0.000 0.153) 4.130 6.035 ( -0.611 -0.000 -0.623) 0.873 6.035 ( -0.611 -0.000 0.623) 0.873 6.074 ( -0.797 0.000 -0.024) 0.797 6.074 ( -0.797 0.000 0.024) 0.797 7.052 ( -14.537 -0.000 -0.600) 14.549 7.052 ( -14.537 -0.000 0.600) 14.549 7.567 ( 1.862 0.000 -3.150) 3.659 7.567 ( 1.862 0.000 3.150) 3.659 7.703 ( 2.209 0.000 -0.039) 2.209 7.703 ( 2.209 0.000 0.039) 2.209 8.328 ( 5.812 0.000 -3.072) 6.574 8.328 ( 5.812 0.000 3.072) 6.574 ======================= Grid point 234 (71/75) ======================= q-point: (-0.56 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( 0.449 8.433 0.000) 8.445 1.368 ( -2.548 4.016 0.000) 4.756 1.457 ( -1.361 1.213 0.000) 1.823 1.544 ( -1.888 -3.860 0.000) 4.297 1.658 ( -12.480 -0.653 -0.000) 12.497 1.660 ( -16.266 1.445 0.000) 16.330 1.702 ( -0.282 3.994 0.000) 4.004 1.831 ( -5.250 -5.588 0.000) 7.668 2.055 ( 7.381 2.517 -0.000) 7.798 2.073 ( 7.056 0.260 0.000) 7.061 2.157 ( -2.493 4.317 0.000) 4.986 2.259 ( -2.911 -5.210 -0.000) 5.968 2.374 ( 4.788 -0.767 0.000) 4.849 2.384 ( 1.083 -1.074 -0.000) 1.525 2.720 ( 5.745 3.734 0.000) 6.852 2.768 ( 5.935 -0.562 0.000) 5.961 3.093 ( -2.230 4.751 -0.000) 5.249 3.210 ( -2.726 -5.414 0.000) 6.062 3.465 ( 4.227 4.005 0.000) 5.823 3.531 ( 2.717 -2.147 0.000) 3.463 3.690 ( -4.524 0.880 0.000) 4.609 3.721 ( -5.023 -1.467 -0.000) 5.233 3.872 ( -0.921 3.080 0.000) 3.215 3.958 ( -1.362 -4.915 0.000) 5.100 4.092 ( 12.083 2.143 0.000) 12.271 4.132 ( 12.667 -1.627 -0.000) 12.771 5.288 ( -6.879 0.615 0.000) 6.907 5.295 ( -6.433 -0.088 0.000) 6.434 5.726 ( 3.163 0.877 0.000) 3.282 5.740 ( 3.415 -0.511 0.000) 3.453 6.020 ( -0.910 0.537 -0.000) 1.057 6.021 ( -0.723 0.119 0.000) 0.733 6.038 ( -0.799 1.237 0.000) 1.473 6.080 ( -1.207 -2.479 0.000) 2.757 6.738 ( -16.013 2.302 0.000) 16.177 6.794 ( -17.323 -3.377 0.000) 17.649 7.586 ( 1.286 0.726 0.000) 1.476 7.601 ( 0.882 -0.880 -0.000) 1.246 7.751 ( 6.043 3.562 0.000) 7.014 7.817 ( 5.626 -3.163 0.000) 6.454 8.413 ( 4.554 0.792 0.000) 4.623 8.416 ( 3.892 0.530 -0.000) 3.928 ======================= Grid point 236 (72/75) ======================= q-point: (-0.44 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( -2.158 9.295 0.000) 9.542 1.220 ( -5.627 7.810 0.000) 9.627 1.333 ( -5.850 6.517 -0.000) 8.758 1.377 ( -9.300 6.851 0.000) 11.551 1.575 ( 0.505 -3.274 0.000) 3.312 1.589 ( -0.345 -3.754 -0.000) 3.769 1.673 ( -0.359 1.853 0.000) 1.887 1.762 ( -5.211 1.684 0.000) 5.477 2.094 ( -0.313 -1.535 0.000) 1.566 2.128 ( -0.658 -1.203 0.000) 1.371 2.156 ( 5.560 3.980 -0.000) 6.837 2.268 ( -0.616 0.497 0.000) 0.791 2.423 ( 2.906 -1.672 0.000) 3.352 2.468 ( 2.435 -3.010 0.000) 3.872 2.753 ( 3.931 8.552 0.000) 9.412 2.785 ( 1.125 8.921 0.000) 8.992 3.107 ( 3.376 -3.661 -0.000) 4.979 3.212 ( -2.316 -3.669 0.000) 4.339 3.487 ( 2.315 2.773 0.000) 3.612 3.534 ( -2.020 -1.096 -0.000) 2.298 3.626 ( -3.100 -0.428 0.000) 3.129 3.639 ( -4.951 -2.109 -0.000) 5.381 3.881 ( 2.797 -2.054 0.000) 3.470 3.977 ( -2.020 -4.924 0.000) 5.322 4.273 ( 9.851 1.857 0.000) 10.024 4.336 ( 7.607 -0.880 0.000) 7.658 5.167 ( -5.040 1.018 0.000) 5.142 5.188 ( -5.338 0.069 0.000) 5.338 5.764 ( 2.270 0.911 0.000) 2.446 5.790 ( 1.497 -0.138 0.000) 1.503 6.010 ( 0.017 0.026 -0.915) 0.915 6.010 ( 0.081 0.011 0.915) 0.918 6.023 ( 0.184 0.371 0.000) 0.414 6.083 ( -1.088 -2.200 0.000) 2.454 6.474 ( -10.676 1.331 0.000) 10.759 6.531 ( -14.137 -1.534 0.000) 14.220 7.600 ( 0.949 0.563 0.000) 1.103 7.615 ( 0.057 -0.086 -0.000) 0.103 7.830 ( 6.215 3.091 0.000) 6.942 7.918 ( 2.217 -1.129 0.000) 2.488 8.462 ( 2.314 0.886 0.000) 2.478 8.469 ( 2.355 0.549 -0.000) 2.418 ======================= Grid point 238 (73/75) ======================= q-point: (-0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( -0.000 8.584 -0.225) 8.587 1.070 ( -0.000 8.584 0.225) 8.587 1.205 ( -0.000 9.599 -1.988) 9.803 1.205 ( -0.000 9.599 1.988) 9.803 1.617 ( 0.000 -0.457 -1.083) 1.175 1.617 ( 0.000 -0.457 1.083) 1.175 1.647 ( -0.000 4.243 -6.206) 7.518 1.647 ( -0.000 4.243 6.206) 7.518 2.126 ( 0.000 -1.682 -1.314) 2.134 2.126 ( 0.000 -1.682 1.314) 2.134 2.200 ( -0.000 2.847 -10.370) 10.754 2.200 ( -0.000 2.847 10.370) 10.754 2.507 ( 0.000 -3.797 -1.791) 4.198 2.507 ( 0.000 -3.797 1.791) 4.198 2.692 ( -0.000 9.904 -2.140) 10.132 2.692 ( -0.000 9.904 2.140) 10.132 3.195 ( 0.000 -1.630 -3.028) 3.438 3.195 ( 0.000 -1.630 3.028) 3.438 3.516 ( 0.000 -0.671 -0.018) 0.671 3.516 ( 0.000 -0.671 0.018) 0.671 3.604 ( 0.000 -1.875 -2.662) 3.256 3.604 ( 0.000 -1.875 2.662) 3.256 3.981 ( 0.000 -5.097 -3.625) 6.255 3.981 ( 0.000 -5.097 3.625) 6.255 4.382 ( 0.000 0.615 -0.800) 1.009 4.382 ( 0.000 0.615 0.800) 1.009 5.120 ( -0.000 0.698 -0.696) 0.986 5.120 ( -0.000 0.698 0.696) 0.986 5.790 ( 0.000 0.414 -0.003) 0.414 5.790 ( 0.000 0.414 0.003) 0.414 6.008 ( -0.000 0.103 -1.449) 1.453 6.008 ( -0.000 0.103 1.449) 1.453 6.068 ( 0.000 -1.485 -0.022) 1.485 6.068 ( 0.000 -1.485 0.022) 1.485 6.373 ( -0.000 0.986 -0.425) 1.074 6.373 ( -0.000 0.986 0.425) 1.074 7.606 ( -0.000 0.944 -8.295) 8.349 7.606 ( -0.000 0.944 8.295) 8.349 7.899 ( -0.000 1.632 -1.666) 2.332 7.899 ( -0.000 1.632 1.666) 2.332 8.481 ( -0.000 0.524 -0.008) 0.524 8.481 ( -0.000 0.524 0.008) 0.524 ======================= Grid point 252 (74/75) ======================= q-point: (-0.56 0.44 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( -6.242 -0.000 -4.129) 7.484 1.310 ( -6.242 -0.000 4.129) 7.484 1.459 ( -1.229 0.000 -0.151) 1.238 1.459 ( -1.229 0.000 0.151) 1.238 1.479 ( -3.990 -0.000 -0.000) 3.990 1.479 ( -3.990 -0.000 0.000) 3.990 1.743 ( -0.555 0.000 -2.128) 2.199 1.743 ( -0.555 0.000 2.128) 2.199 2.096 ( -2.461 -0.000 -2.676) 3.636 2.096 ( -2.461 -0.000 2.676) 3.636 2.236 ( 4.753 0.000 -10.964) 11.950 2.236 ( 4.753 0.000 10.964) 11.950 2.423 ( 1.682 0.000 -1.747) 2.426 2.423 ( 1.682 0.000 1.747) 2.426 2.876 ( 6.637 0.000 -1.265) 6.757 2.876 ( 6.637 0.000 1.265) 6.757 3.104 ( -1.929 -0.000 -2.655) 3.282 3.104 ( -1.929 -0.000 2.655) 3.282 3.526 ( -1.953 -0.000 -1.555) 2.497 3.526 ( -1.953 -0.000 1.555) 2.497 3.615 ( -2.575 -0.000 -2.080) 3.310 3.615 ( -2.575 -0.000 2.080) 3.310 3.891 ( -0.798 0.000 -3.180) 3.278 3.891 ( -0.798 0.000 3.180) 3.278 4.310 ( 8.644 0.000 -1.063) 8.709 4.310 ( 8.644 0.000 1.063) 8.709 5.184 ( -5.165 -0.000 -0.050) 5.165 5.184 ( -5.165 -0.000 0.050) 5.165 5.781 ( 1.865 0.000 -0.008) 1.865 5.781 ( 1.865 0.000 0.008) 1.865 6.011 ( -0.297 -0.000 -1.198) 1.234 6.011 ( -0.297 -0.000 1.198) 1.234 6.043 ( -0.230 0.000 -0.040) 0.233 6.043 ( -0.230 0.000 0.040) 0.233 6.501 ( -11.784 -0.000 -0.000) 11.784 6.501 ( -11.784 -0.000 0.000) 11.784 7.609 ( 0.599 0.000 -8.434) 8.456 7.609 ( 0.599 0.000 8.434) 8.456 7.884 ( 4.486 0.000 -0.729) 4.544 7.884 ( 4.486 0.000 0.729) 4.544 8.473 ( 2.074 0.000 -0.125) 2.077 8.473 ( 2.074 0.000 0.125) 2.077 ======================= Grid point 256 (75/75) ======================= q-point: (-0.44 0.44 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( -0.000 4.474 -5.308) 6.942 1.214 ( -0.000 4.474 5.308) 6.942 1.372 ( -0.000 8.002 -0.145) 8.003 1.372 ( -0.000 8.002 0.145) 8.003 1.529 ( 0.000 -7.114 -1.892) 7.361 1.529 ( 0.000 -7.114 1.892) 7.361 1.725 ( -0.000 2.639 -3.613) 4.474 1.725 ( -0.000 2.639 3.613) 4.474 2.078 ( 0.000 -1.621 -4.377) 4.668 2.078 ( 0.000 -1.621 4.377) 4.668 2.272 ( -0.000 2.495 -12.034) 12.290 2.272 ( -0.000 2.495 12.034) 12.290 2.445 ( 0.000 -1.979 -0.185) 1.987 2.445 ( 0.000 -1.979 0.185) 1.987 2.893 ( -0.000 8.875 -2.221) 9.148 2.893 ( -0.000 8.875 2.221) 9.148 3.120 ( 0.000 -5.118 -2.264) 5.596 3.120 ( 0.000 -5.118 2.264) 5.596 3.494 ( 0.000 -1.271 -0.335) 1.314 3.494 ( 0.000 -1.271 0.335) 1.314 3.599 ( -0.000 0.787 -3.357) 3.448 3.599 ( -0.000 0.787 3.357) 3.448 3.897 ( 0.000 -2.676 -3.678) 4.549 3.897 ( 0.000 -2.676 3.678) 4.549 4.391 ( -0.000 0.239 -1.244) 1.267 4.391 ( -0.000 0.239 1.244) 1.267 5.131 ( -0.000 0.306 -0.310) 0.435 5.131 ( -0.000 0.306 0.310) 0.435 5.797 ( -0.000 0.195 -0.007) 0.195 5.797 ( -0.000 0.195 0.007) 0.195 6.009 ( -0.000 0.044 -1.445) 1.446 6.009 ( -0.000 0.044 1.445) 1.446 6.047 ( 0.000 -0.575 -0.002) 0.575 6.047 ( 0.000 -0.575 0.002) 0.575 6.386 ( -0.000 0.283 -0.549) 0.617 6.386 ( -0.000 0.283 0.549) 0.617 7.614 ( -0.000 0.089 -9.178) 9.179 7.614 ( -0.000 0.089 9.178) 9.179 7.923 ( -0.000 0.633 -1.550) 1.674 7.923 ( -0.000 0.633 1.550) 1.674 8.490 ( -0.000 0.272 -0.282) 0.392 8.490 ( -0.000 0.272 0.282) 0.392 =================== 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 3/13608 10.0 199.960 211.725 139.887 0.000 0.000 -0.000 3/13608 20.0 63.941 57.618 33.898 0.000 0.000 -0.000 3/13608 30.0 33.870 27.054 15.400 0.000 0.000 -0.000 3/13608 40.0 23.091 16.567 9.387 0.000 0.000 -0.000 3/13608 50.0 17.816 11.775 6.674 0.000 0.000 -0.000 3/13608 60.0 14.691 9.121 5.177 0.000 0.000 -0.000 3/13608 70.0 12.605 7.453 4.237 0.000 0.000 -0.000 3/13608 80.0 11.098 6.312 3.594 0.000 0.000 -0.000 3/13608 90.0 9.946 5.483 3.126 0.000 0.000 -0.000 3/13608 100.0 9.030 4.853 2.770 0.000 0.000 -0.000 3/13608 110.0 8.281 4.356 2.490 0.000 0.000 -0.000 3/13608 120.0 7.652 3.955 2.263 0.000 0.000 -0.000 3/13608 130.0 7.116 3.624 2.076 0.000 0.000 -0.000 3/13608 140.0 6.653 3.346 1.918 0.000 0.000 -0.000 3/13608 150.0 6.248 3.108 1.783 0.000 0.000 -0.000 3/13608 160.0 5.890 2.903 1.667 0.000 0.000 -0.000 3/13608 170.0 5.571 2.724 1.565 0.000 0.000 -0.000 3/13608 180.0 5.285 2.566 1.475 0.000 0.000 -0.000 3/13608 190.0 5.028 2.426 1.395 0.000 0.000 -0.000 3/13608 200.0 4.794 2.301 1.324 0.000 0.000 -0.000 3/13608 210.0 4.581 2.188 1.259 0.000 0.000 -0.000 3/13608 220.0 4.386 2.086 1.201 0.000 0.000 -0.000 3/13608 230.0 4.207 1.993 1.148 0.000 0.000 -0.000 3/13608 240.0 4.043 1.908 1.099 0.000 0.000 -0.000 3/13608 250.0 3.890 1.830 1.055 0.000 0.000 -0.000 3/13608 260.0 3.749 1.759 1.014 0.000 0.000 -0.000 3/13608 270.0 3.617 1.693 0.976 0.000 0.000 -0.000 3/13608 280.0 3.494 1.631 0.941 0.000 0.000 -0.000 3/13608 290.0 3.380 1.574 0.908 0.000 0.000 -0.000 3/13608 300.0 3.272 1.521 0.878 0.000 0.000 -0.000 3/13608 310.0 3.172 1.472 0.849 0.000 0.000 -0.000 3/13608 320.0 3.077 1.425 0.822 0.000 0.000 -0.000 3/13608 330.0 2.988 1.382 0.797 0.000 0.000 -0.000 3/13608 340.0 2.903 1.341 0.774 0.000 0.000 -0.000 3/13608 350.0 2.824 1.302 0.752 0.000 0.000 -0.000 3/13608 360.0 2.748 1.266 0.731 0.000 0.000 -0.000 3/13608 370.0 2.677 1.231 0.711 0.000 0.000 -0.000 3/13608 380.0 2.609 1.199 0.692 0.000 0.000 -0.000 3/13608 390.0 2.544 1.168 0.674 0.000 0.000 -0.000 3/13608 400.0 2.483 1.138 0.658 0.000 0.000 -0.000 3/13608 410.0 2.424 1.111 0.642 0.000 0.000 -0.000 3/13608 420.0 2.368 1.084 0.626 0.000 0.000 -0.000 3/13608 430.0 2.315 1.059 0.612 0.000 0.000 -0.000 3/13608 440.0 2.264 1.035 0.598 0.000 0.000 -0.000 3/13608 450.0 2.215 1.011 0.584 0.000 0.000 -0.000 3/13608 460.0 2.168 0.989 0.572 0.000 0.000 -0.000 3/13608 470.0 2.124 0.968 0.560 0.000 0.000 -0.000 3/13608 480.0 2.081 0.948 0.548 0.000 0.000 -0.000 3/13608 490.0 2.039 0.929 0.537 0.000 0.000 -0.000 3/13608 500.0 2.000 0.910 0.526 0.000 0.000 -0.000 3/13608 510.0 1.961 0.892 0.516 0.000 0.000 -0.000 3/13608 520.0 1.925 0.875 0.506 0.000 0.000 -0.000 3/13608 530.0 1.889 0.859 0.496 0.000 0.000 -0.000 3/13608 540.0 1.855 0.843 0.487 0.000 0.000 -0.000 3/13608 550.0 1.822 0.827 0.478 0.000 0.000 -0.000 3/13608 560.0 1.790 0.812 0.470 0.000 0.000 -0.000 3/13608 570.0 1.760 0.798 0.462 0.000 0.000 -0.000 3/13608 580.0 1.730 0.784 0.454 0.000 0.000 -0.000 3/13608 590.0 1.701 0.771 0.446 0.000 0.000 -0.000 3/13608 600.0 1.674 0.758 0.438 0.000 0.000 -0.000 3/13608 610.0 1.647 0.746 0.431 0.000 0.000 -0.000 3/13608 620.0 1.621 0.734 0.424 0.000 0.000 -0.000 3/13608 630.0 1.596 0.722 0.418 0.000 0.000 -0.000 3/13608 640.0 1.571 0.711 0.411 0.000 0.000 -0.000 3/13608 650.0 1.547 0.700 0.405 0.000 0.000 -0.000 3/13608 660.0 1.524 0.689 0.399 0.000 0.000 -0.000 3/13608 670.0 1.502 0.679 0.393 0.000 0.000 -0.000 3/13608 680.0 1.480 0.669 0.387 0.000 0.000 -0.000 3/13608 690.0 1.459 0.659 0.381 0.000 0.000 -0.000 3/13608 700.0 1.439 0.650 0.376 0.000 0.000 -0.000 3/13608 710.0 1.419 0.641 0.371 0.000 0.000 -0.000 3/13608 720.0 1.400 0.632 0.366 0.000 0.000 -0.000 3/13608 730.0 1.381 0.623 0.361 0.000 0.000 -0.000 3/13608 740.0 1.362 0.615 0.356 0.000 0.000 -0.000 3/13608 750.0 1.345 0.607 0.351 0.000 0.000 -0.000 3/13608 760.0 1.327 0.599 0.346 0.000 0.000 -0.000 3/13608 770.0 1.310 0.591 0.342 0.000 0.000 -0.000 3/13608 780.0 1.294 0.583 0.337 0.000 0.000 -0.000 3/13608 790.0 1.278 0.576 0.333 0.000 0.000 -0.000 3/13608 800.0 1.262 0.569 0.329 0.000 0.000 -0.000 3/13608 810.0 1.246 0.562 0.325 0.000 0.000 -0.000 3/13608 820.0 1.232 0.555 0.321 0.000 0.000 -0.000 3/13608 830.0 1.217 0.548 0.317 0.000 0.000 -0.000 3/13608 840.0 1.203 0.542 0.313 0.000 0.000 -0.000 3/13608 850.0 1.189 0.535 0.310 0.000 0.000 -0.000 3/13608 860.0 1.175 0.529 0.306 0.000 0.000 -0.000 3/13608 870.0 1.162 0.523 0.303 0.000 0.000 -0.000 3/13608 880.0 1.149 0.517 0.299 0.000 0.000 -0.000 3/13608 890.0 1.136 0.511 0.296 0.000 0.000 -0.000 3/13608 900.0 1.124 0.506 0.293 0.000 0.000 -0.000 3/13608 910.0 1.111 0.500 0.289 0.000 0.000 -0.000 3/13608 920.0 1.099 0.495 0.286 0.000 0.000 -0.000 3/13608 930.0 1.088 0.489 0.283 0.000 0.000 -0.000 3/13608 940.0 1.076 0.484 0.280 0.000 0.000 -0.000 3/13608 950.0 1.065 0.479 0.277 0.000 0.000 -0.000 3/13608 960.0 1.054 0.474 0.274 0.000 0.000 -0.000 3/13608 970.0 1.044 0.469 0.271 0.000 0.000 -0.000 3/13608 980.0 1.033 0.464 0.269 0.000 0.000 -0.000 3/13608 990.0 1.023 0.460 0.266 0.000 0.000 -0.000 3/13608 1000.0 1.013 0.455 0.263 0.000 0.000 -0.000 3/13608 Thermal conductivity related properties were written into "kappa-m994.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:35:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|