----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 11:55:19]------------------------- 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: [3 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.250370720000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.250370720000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.434621490000000 Atomic positions (fractional): *1 Ba 0.00000000000000 0.50000000000000 0.65893923218050 137.327 2 Ba 0.50000000000000 0.00000000000000 0.34106076781950 137.327 *3 Ba 0.50000000000000 0.00000000000000 0.09280403662079 137.327 4 Ba 0.00000000000000 0.50000000000000 0.90719596337921 137.327 *5 In 0.00000000000000 0.50000000000000 0.20752143628461 114.818 6 In 0.50000000000000 0.00000000000000 0.79247856371539 114.818 *7 Br 0.50000000000000 0.00000000000000 0.57546469203922 79.904 8 Br 0.00000000000000 0.50000000000000 0.42453530796078 79.904 *9 O 0.00000000000000 0.00000000000000 0.76945702064256 15.999 10 O 0.50000000000000 0.50000000000000 0.76945702064256 15.999 11 O 0.00000000000000 0.00000000000000 0.23054297935744 15.999 *12 O 0.50000000000000 0.00000000000000 0.92785616008536 15.999 13 O 0.50000000000000 0.50000000000000 0.23054297935744 15.999 14 O 0.00000000000000 0.50000000000000 0.07214383991464 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.250370720000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.250370720000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.434621490000000 Atomic positions (fractional): *1 Ba 0.00000000000000 0.50000000000000 0.65893923218050 137.327 > 1 2 Ba 0.50000000000000 0.00000000000000 0.34106076781950 137.327 > 2 *3 Ba 0.50000000000000 0.00000000000000 0.09280403662079 137.327 > 3 4 Ba 0.00000000000000 0.50000000000000 0.90719596337921 137.327 > 4 *5 In 0.00000000000000 0.50000000000000 0.20752143628461 114.818 > 5 6 In 0.50000000000000 0.00000000000000 0.79247856371539 114.818 > 6 *7 Br 0.50000000000000 0.00000000000000 0.57546469203922 79.904 > 7 8 Br 0.00000000000000 0.50000000000000 0.42453530796078 79.904 > 8 *9 O 0.00000000000000 0.00000000000000 0.76945702064256 15.999 > 9 10 O 0.50000000000000 0.50000000000000 0.76945702064256 15.999 > 10 11 O 0.00000000000000 0.00000000000000 0.23054297935744 15.999 > 11 *12 O 0.50000000000000 0.00000000000000 0.92785616008536 15.999 > 12 13 O 0.50000000000000 0.50000000000000 0.23054297935744 15.999 > 13 14 O 0.00000000000000 0.50000000000000 0.07214383991464 15.999 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.751112160000002 0.000000000000000 0.000000000000000 b 0.000000000000000 12.751112160000002 0.000000000000000 c 0.000000000000000 0.000000000000000 15.434621490000000 Atomic positions (fractional): *1 Ba 0.00000000000000 0.16666666666667 0.65893923218050 137.327 > 1 2 Ba 0.33333333333333 0.16666666666667 0.65893923218050 137.327 > 1 3 Ba 0.66666666666667 0.16666666666667 0.65893923218050 137.327 > 1 4 Ba 0.00000000000000 0.50000000000000 0.65893923218050 137.327 > 1 5 Ba 0.33333333333333 0.50000000000000 0.65893923218050 137.327 > 1 6 Ba 0.66666666666667 0.50000000000000 0.65893923218050 137.327 > 1 7 Ba 0.00000000000000 0.83333333333333 0.65893923218050 137.327 > 1 8 Ba 0.33333333333333 0.83333333333333 0.65893923218050 137.327 > 1 9 Ba 0.66666666666667 0.83333333333333 0.65893923218050 137.327 > 1 10 Ba 0.16666666666667 0.00000000000000 0.34106076781950 137.327 > 2 11 Ba 0.50000000000000 0.00000000000000 0.34106076781950 137.327 > 2 12 Ba 0.83333333333333 0.00000000000000 0.34106076781950 137.327 > 2 13 Ba 0.16666666666667 0.33333333333333 0.34106076781950 137.327 > 2 14 Ba 0.50000000000000 0.33333333333333 0.34106076781950 137.327 > 2 15 Ba 0.83333333333333 0.33333333333333 0.34106076781950 137.327 > 2 16 Ba 0.16666666666667 0.66666666666667 0.34106076781950 137.327 > 2 17 Ba 0.50000000000000 0.66666666666667 0.34106076781950 137.327 > 2 18 Ba 0.83333333333333 0.66666666666667 0.34106076781950 137.327 > 2 *19 Ba 0.16666666666667 0.00000000000000 0.09280403662079 137.327 > 3 20 Ba 0.50000000000000 0.00000000000000 0.09280403662079 137.327 > 3 21 Ba 0.83333333333333 0.00000000000000 0.09280403662079 137.327 > 3 22 Ba 0.16666666666667 0.33333333333333 0.09280403662079 137.327 > 3 23 Ba 0.50000000000000 0.33333333333333 0.09280403662079 137.327 > 3 24 Ba 0.83333333333333 0.33333333333333 0.09280403662079 137.327 > 3 25 Ba 0.16666666666667 0.66666666666667 0.09280403662079 137.327 > 3 26 Ba 0.50000000000000 0.66666666666667 0.09280403662079 137.327 > 3 27 Ba 0.83333333333333 0.66666666666667 0.09280403662079 137.327 > 3 28 Ba 0.00000000000000 0.16666666666667 0.90719596337921 137.327 > 4 29 Ba 0.33333333333333 0.16666666666667 0.90719596337921 137.327 > 4 30 Ba 0.66666666666667 0.16666666666667 0.90719596337921 137.327 > 4 31 Ba 0.00000000000000 0.50000000000000 0.90719596337921 137.327 > 4 32 Ba 0.33333333333333 0.50000000000000 0.90719596337921 137.327 > 4 33 Ba 0.66666666666667 0.50000000000000 0.90719596337921 137.327 > 4 34 Ba 0.00000000000000 0.83333333333333 0.90719596337921 137.327 > 4 35 Ba 0.33333333333333 0.83333333333333 0.90719596337921 137.327 > 4 36 Ba 0.66666666666667 0.83333333333333 0.90719596337921 137.327 > 4 *37 In 0.00000000000000 0.16666666666667 0.20752143628461 114.818 > 5 38 In 0.33333333333333 0.16666666666667 0.20752143628461 114.818 > 5 39 In 0.66666666666667 0.16666666666667 0.20752143628461 114.818 > 5 40 In 0.00000000000000 0.50000000000000 0.20752143628461 114.818 > 5 41 In 0.33333333333333 0.50000000000000 0.20752143628461 114.818 > 5 42 In 0.66666666666667 0.50000000000000 0.20752143628461 114.818 > 5 43 In 0.00000000000000 0.83333333333333 0.20752143628461 114.818 > 5 44 In 0.33333333333333 0.83333333333333 0.20752143628461 114.818 > 5 45 In 0.66666666666667 0.83333333333333 0.20752143628461 114.818 > 5 46 In 0.16666666666667 0.00000000000000 0.79247856371539 114.818 > 6 47 In 0.50000000000000 0.00000000000000 0.79247856371539 114.818 > 6 48 In 0.83333333333333 0.00000000000000 0.79247856371539 114.818 > 6 49 In 0.16666666666667 0.33333333333333 0.79247856371539 114.818 > 6 50 In 0.50000000000000 0.33333333333333 0.79247856371539 114.818 > 6 51 In 0.83333333333333 0.33333333333333 0.79247856371539 114.818 > 6 52 In 0.16666666666667 0.66666666666667 0.79247856371539 114.818 > 6 53 In 0.50000000000000 0.66666666666667 0.79247856371539 114.818 > 6 54 In 0.83333333333333 0.66666666666667 0.79247856371539 114.818 > 6 *55 Br 0.16666666666667 0.00000000000000 0.57546469203922 79.904 > 7 56 Br 0.50000000000000 0.00000000000000 0.57546469203922 79.904 > 7 57 Br 0.83333333333333 0.00000000000000 0.57546469203922 79.904 > 7 58 Br 0.16666666666667 0.33333333333333 0.57546469203922 79.904 > 7 59 Br 0.50000000000000 0.33333333333333 0.57546469203922 79.904 > 7 60 Br 0.83333333333333 0.33333333333333 0.57546469203922 79.904 > 7 61 Br 0.16666666666667 0.66666666666667 0.57546469203922 79.904 > 7 62 Br 0.50000000000000 0.66666666666667 0.57546469203922 79.904 > 7 63 Br 0.83333333333333 0.66666666666667 0.57546469203922 79.904 > 7 64 Br 0.00000000000000 0.16666666666667 0.42453530796078 79.904 > 8 65 Br 0.33333333333333 0.16666666666667 0.42453530796078 79.904 > 8 66 Br 0.66666666666667 0.16666666666667 0.42453530796078 79.904 > 8 67 Br 0.00000000000000 0.50000000000000 0.42453530796078 79.904 > 8 68 Br 0.33333333333333 0.50000000000000 0.42453530796078 79.904 > 8 69 Br 0.66666666666667 0.50000000000000 0.42453530796078 79.904 > 8 70 Br 0.00000000000000 0.83333333333333 0.42453530796078 79.904 > 8 71 Br 0.33333333333333 0.83333333333333 0.42453530796078 79.904 > 8 72 Br 0.66666666666667 0.83333333333333 0.42453530796078 79.904 > 8 *73 O 0.00000000000000 0.00000000000000 0.76945702064256 15.999 > 9 74 O 0.33333333333333 0.00000000000000 0.76945702064256 15.999 > 9 75 O 0.66666666666667 0.00000000000000 0.76945702064256 15.999 > 9 76 O 0.00000000000000 0.33333333333333 0.76945702064256 15.999 > 9 77 O 0.33333333333333 0.33333333333333 0.76945702064256 15.999 > 9 78 O 0.66666666666667 0.33333333333333 0.76945702064256 15.999 > 9 79 O 0.00000000000000 0.66666666666667 0.76945702064256 15.999 > 9 80 O 0.33333333333333 0.66666666666667 0.76945702064256 15.999 > 9 81 O 0.66666666666667 0.66666666666667 0.76945702064256 15.999 > 9 82 O 0.16666666666667 0.16666666666667 0.76945702064256 15.999 > 10 83 O 0.50000000000000 0.16666666666667 0.76945702064256 15.999 > 10 84 O 0.83333333333333 0.16666666666667 0.76945702064256 15.999 > 10 85 O 0.16666666666667 0.50000000000000 0.76945702064256 15.999 > 10 86 O 0.50000000000000 0.50000000000000 0.76945702064256 15.999 > 10 87 O 0.83333333333333 0.50000000000000 0.76945702064256 15.999 > 10 88 O 0.16666666666667 0.83333333333333 0.76945702064256 15.999 > 10 89 O 0.50000000000000 0.83333333333333 0.76945702064256 15.999 > 10 90 O 0.83333333333333 0.83333333333333 0.76945702064256 15.999 > 10 91 O 0.00000000000000 0.00000000000000 0.23054297935744 15.999 > 11 92 O 0.33333333333333 0.00000000000000 0.23054297935744 15.999 > 11 93 O 0.66666666666667 0.00000000000000 0.23054297935744 15.999 > 11 94 O 0.00000000000000 0.33333333333333 0.23054297935744 15.999 > 11 95 O 0.33333333333333 0.33333333333333 0.23054297935744 15.999 > 11 96 O 0.66666666666667 0.33333333333333 0.23054297935744 15.999 > 11 97 O 0.00000000000000 0.66666666666667 0.23054297935744 15.999 > 11 98 O 0.33333333333333 0.66666666666667 0.23054297935744 15.999 > 11 99 O 0.66666666666667 0.66666666666667 0.23054297935744 15.999 > 11 *100 O 0.16666666666667 0.00000000000000 0.92785616008536 15.999 > 12 101 O 0.50000000000000 0.00000000000000 0.92785616008536 15.999 > 12 102 O 0.83333333333333 0.00000000000000 0.92785616008536 15.999 > 12 103 O 0.16666666666667 0.33333333333333 0.92785616008536 15.999 > 12 104 O 0.50000000000000 0.33333333333333 0.92785616008536 15.999 > 12 105 O 0.83333333333333 0.33333333333333 0.92785616008536 15.999 > 12 106 O 0.16666666666667 0.66666666666667 0.92785616008536 15.999 > 12 107 O 0.50000000000000 0.66666666666667 0.92785616008536 15.999 > 12 108 O 0.83333333333333 0.66666666666667 0.92785616008536 15.999 > 12 109 O 0.16666666666667 0.16666666666667 0.23054297935744 15.999 > 13 110 O 0.50000000000000 0.16666666666667 0.23054297935744 15.999 > 13 111 O 0.83333333333333 0.16666666666667 0.23054297935744 15.999 > 13 112 O 0.16666666666667 0.50000000000000 0.23054297935744 15.999 > 13 113 O 0.50000000000000 0.50000000000000 0.23054297935744 15.999 > 13 114 O 0.83333333333333 0.50000000000000 0.23054297935744 15.999 > 13 115 O 0.16666666666667 0.83333333333333 0.23054297935744 15.999 > 13 116 O 0.50000000000000 0.83333333333333 0.23054297935744 15.999 > 13 117 O 0.83333333333333 0.83333333333333 0.23054297935744 15.999 > 13 118 O 0.00000000000000 0.16666666666667 0.07214383991464 15.999 > 14 119 O 0.33333333333333 0.16666666666667 0.07214383991464 15.999 > 14 120 O 0.66666666666667 0.16666666666667 0.07214383991464 15.999 > 14 121 O 0.00000000000000 0.50000000000000 0.07214383991464 15.999 > 14 122 O 0.33333333333333 0.50000000000000 0.07214383991464 15.999 > 14 123 O 0.66666666666667 0.50000000000000 0.07214383991464 15.999 > 14 124 O 0.00000000000000 0.83333333333333 0.07214383991464 15.999 > 14 125 O 0.33333333333333 0.83333333333333 0.07214383991464 15.999 > 14 126 O 0.66666666666667 0.83333333333333 0.07214383991464 15.999 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4820934 0.0000000 0.0000000 0.0000000 4.4820934 0.0000000 0.0000000 0.0000000 4.5025229 -------------------------- Born effective charges -------------------------- 1 Ba 2.5705496 0.0000000 0.0000000 0.0000000 2.5705496 0.0000000 0.0000000 0.0000000 2.6685231 2 Ba 2.5705496 0.0000000 0.0000000 0.0000000 2.5705496 0.0000000 0.0000000 0.0000000 2.6685231 3 Ba 2.4518895 0.0000000 0.0000000 0.0000000 2.4518895 0.0000000 0.0000000 0.0000000 2.9351846 4 Ba 2.4518895 0.0000000 0.0000000 0.0000000 2.4518895 0.0000000 0.0000000 0.0000000 2.9351846 5 In 3.5007935 0.0000000 0.0000000 0.0000000 3.5007935 0.0000000 0.0000000 0.0000000 2.6379811 6 In 3.5007935 0.0000000 0.0000000 0.0000000 3.5007935 0.0000000 0.0000000 0.0000000 2.6379811 7 Br -1.2476892 0.0000000 0.0000000 0.0000000 -1.2476892 0.0000000 0.0000000 0.0000000 -1.5199139 8 Br -1.2476892 0.0000000 0.0000000 0.0000000 -1.2476892 0.0000000 0.0000000 0.0000000 -1.5199139 9 O -2.9863534 0.0000000 0.0000000 0.0000000 -2.2092238 0.0000000 0.0000000 0.0000000 -1.9141491 10 O -2.2092238 0.0000000 0.0000000 0.0000000 -2.9863534 0.0000000 0.0000000 0.0000000 -1.9141491 11 O -2.2092238 0.0000000 0.0000000 0.0000000 -2.9863534 0.0000000 0.0000000 0.0000000 -1.9141491 12 O -2.0799663 0.0000000 0.0000000 0.0000000 -2.0799663 0.0000000 0.0000000 0.0000000 -2.8934768 13 O -2.9863534 0.0000000 0.0000000 0.0000000 -2.2092238 0.0000000 0.0000000 0.0000000 -1.9141491 14 O -2.0799663 0.0000000 0.0000000 0.0000000 -2.0799663 0.0000000 0.0000000 0.0000000 -2.8934768 ---------------------------------------------------------------------------- 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: 378/378 Permutation basis: 8421/8421 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 620 Number of blocks in projector: 627 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (620, 607), data: False |-- (56, 56), data: True |-- (144, 138), data: True |-- (196, 196), data: True |-- (224, 217), data: True ----- Solver_atoms: 1 -- 126 / 126 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 160 - Time: 0.587 Solver_block: 160 / 160 - Time: 0.389 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.989 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 378/378 Permutation basis: 8421/8421 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 620 Number of blocks in projector: 627 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (620, 607), data: False |-- (56, 56), data: True |-- (144, 138), data: True |-- (196, 196), data: True |-- (224, 217), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 11:55:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 11:55:28]------------------------- 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): [3 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.250370720000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.250370720000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.434621490000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.50000000000000 0.65893923218050 137.327 2 Ba 0.50000000000000 0.00000000000000 0.34106076781950 137.327 3 Ba 0.50000000000000 0.00000000000000 0.09280403662079 137.327 4 Ba 0.00000000000000 0.50000000000000 0.90719596337921 137.327 5 In 0.00000000000000 0.50000000000000 0.20752143628461 114.818 6 In 0.50000000000000 0.00000000000000 0.79247856371539 114.818 7 Br 0.50000000000000 0.00000000000000 0.57546469203922 79.904 8 Br 0.00000000000000 0.50000000000000 0.42453530796078 79.904 9 O 0.00000000000000 0.00000000000000 0.76945702064256 15.999 10 O 0.50000000000000 0.50000000000000 0.76945702064256 15.999 11 O 0.00000000000000 0.00000000000000 0.23054297935744 15.999 12 O 0.50000000000000 0.00000000000000 0.92785616008536 15.999 13 O 0.50000000000000 0.50000000000000 0.23054297935744 15.999 14 O 0.00000000000000 0.50000000000000 0.07214383991464 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.751112160000002 0.000000000000000 0.000000000000000 b 0.000000000000000 12.751112160000002 0.000000000000000 c 0.000000000000000 0.000000000000000 15.434621490000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.16666666666667 0.65893923218050 137.327 > 1 2 Ba 0.33333333333333 0.16666666666667 0.65893923218050 137.327 > 1 3 Ba 0.66666666666667 0.16666666666667 0.65893923218050 137.327 > 1 4 Ba 0.00000000000000 0.50000000000000 0.65893923218050 137.327 > 1 5 Ba 0.33333333333333 0.50000000000000 0.65893923218050 137.327 > 1 6 Ba 0.66666666666667 0.50000000000000 0.65893923218050 137.327 > 1 7 Ba 0.00000000000000 0.83333333333333 0.65893923218050 137.327 > 1 8 Ba 0.33333333333333 0.83333333333333 0.65893923218050 137.327 > 1 9 Ba 0.66666666666667 0.83333333333333 0.65893923218050 137.327 > 1 10 Ba 0.16666666666667 0.00000000000000 0.34106076781950 137.327 > 10 11 Ba 0.50000000000000 0.00000000000000 0.34106076781950 137.327 > 10 12 Ba 0.83333333333333 0.00000000000000 0.34106076781950 137.327 > 10 13 Ba 0.16666666666667 0.33333333333333 0.34106076781950 137.327 > 10 14 Ba 0.50000000000000 0.33333333333333 0.34106076781950 137.327 > 10 15 Ba 0.83333333333333 0.33333333333333 0.34106076781950 137.327 > 10 16 Ba 0.16666666666667 0.66666666666667 0.34106076781950 137.327 > 10 17 Ba 0.50000000000000 0.66666666666667 0.34106076781950 137.327 > 10 18 Ba 0.83333333333333 0.66666666666667 0.34106076781950 137.327 > 10 19 Ba 0.16666666666667 0.00000000000000 0.09280403662079 137.327 > 19 20 Ba 0.50000000000000 0.00000000000000 0.09280403662079 137.327 > 19 21 Ba 0.83333333333333 0.00000000000000 0.09280403662079 137.327 > 19 22 Ba 0.16666666666667 0.33333333333333 0.09280403662079 137.327 > 19 23 Ba 0.50000000000000 0.33333333333333 0.09280403662079 137.327 > 19 24 Ba 0.83333333333333 0.33333333333333 0.09280403662079 137.327 > 19 25 Ba 0.16666666666667 0.66666666666667 0.09280403662079 137.327 > 19 26 Ba 0.50000000000000 0.66666666666667 0.09280403662079 137.327 > 19 27 Ba 0.83333333333333 0.66666666666667 0.09280403662079 137.327 > 19 28 Ba 0.00000000000000 0.16666666666667 0.90719596337921 137.327 > 28 29 Ba 0.33333333333333 0.16666666666667 0.90719596337921 137.327 > 28 30 Ba 0.66666666666667 0.16666666666667 0.90719596337921 137.327 > 28 31 Ba 0.00000000000000 0.50000000000000 0.90719596337921 137.327 > 28 32 Ba 0.33333333333333 0.50000000000000 0.90719596337921 137.327 > 28 33 Ba 0.66666666666667 0.50000000000000 0.90719596337921 137.327 > 28 34 Ba 0.00000000000000 0.83333333333333 0.90719596337921 137.327 > 28 35 Ba 0.33333333333333 0.83333333333333 0.90719596337921 137.327 > 28 36 Ba 0.66666666666667 0.83333333333333 0.90719596337921 137.327 > 28 37 In 0.00000000000000 0.16666666666667 0.20752143628461 114.818 > 37 38 In 0.33333333333333 0.16666666666667 0.20752143628461 114.818 > 37 39 In 0.66666666666667 0.16666666666667 0.20752143628461 114.818 > 37 40 In 0.00000000000000 0.50000000000000 0.20752143628461 114.818 > 37 41 In 0.33333333333333 0.50000000000000 0.20752143628461 114.818 > 37 42 In 0.66666666666667 0.50000000000000 0.20752143628461 114.818 > 37 43 In 0.00000000000000 0.83333333333333 0.20752143628461 114.818 > 37 44 In 0.33333333333333 0.83333333333333 0.20752143628461 114.818 > 37 45 In 0.66666666666667 0.83333333333333 0.20752143628461 114.818 > 37 46 In 0.16666666666667 0.00000000000000 0.79247856371539 114.818 > 46 47 In 0.50000000000000 0.00000000000000 0.79247856371539 114.818 > 46 48 In 0.83333333333333 0.00000000000000 0.79247856371539 114.818 > 46 49 In 0.16666666666667 0.33333333333333 0.79247856371539 114.818 > 46 50 In 0.50000000000000 0.33333333333333 0.79247856371539 114.818 > 46 51 In 0.83333333333333 0.33333333333333 0.79247856371539 114.818 > 46 52 In 0.16666666666667 0.66666666666667 0.79247856371539 114.818 > 46 53 In 0.50000000000000 0.66666666666667 0.79247856371539 114.818 > 46 54 In 0.83333333333333 0.66666666666667 0.79247856371539 114.818 > 46 55 Br 0.16666666666667 0.00000000000000 0.57546469203922 79.904 > 55 56 Br 0.50000000000000 0.00000000000000 0.57546469203922 79.904 > 55 57 Br 0.83333333333333 0.00000000000000 0.57546469203922 79.904 > 55 58 Br 0.16666666666667 0.33333333333333 0.57546469203922 79.904 > 55 59 Br 0.50000000000000 0.33333333333333 0.57546469203922 79.904 > 55 60 Br 0.83333333333333 0.33333333333333 0.57546469203922 79.904 > 55 61 Br 0.16666666666667 0.66666666666667 0.57546469203922 79.904 > 55 62 Br 0.50000000000000 0.66666666666667 0.57546469203922 79.904 > 55 63 Br 0.83333333333333 0.66666666666667 0.57546469203922 79.904 > 55 64 Br 0.00000000000000 0.16666666666667 0.42453530796078 79.904 > 64 65 Br 0.33333333333333 0.16666666666667 0.42453530796078 79.904 > 64 66 Br 0.66666666666667 0.16666666666667 0.42453530796078 79.904 > 64 67 Br 0.00000000000000 0.50000000000000 0.42453530796078 79.904 > 64 68 Br 0.33333333333333 0.50000000000000 0.42453530796078 79.904 > 64 69 Br 0.66666666666667 0.50000000000000 0.42453530796078 79.904 > 64 70 Br 0.00000000000000 0.83333333333333 0.42453530796078 79.904 > 64 71 Br 0.33333333333333 0.83333333333333 0.42453530796078 79.904 > 64 72 Br 0.66666666666667 0.83333333333333 0.42453530796078 79.904 > 64 73 O 0.00000000000000 0.00000000000000 0.76945702064256 15.999 > 73 74 O 0.33333333333333 0.00000000000000 0.76945702064256 15.999 > 73 75 O 0.66666666666667 0.00000000000000 0.76945702064256 15.999 > 73 76 O 0.00000000000000 0.33333333333333 0.76945702064256 15.999 > 73 77 O 0.33333333333333 0.33333333333333 0.76945702064256 15.999 > 73 78 O 0.66666666666667 0.33333333333333 0.76945702064256 15.999 > 73 79 O 0.00000000000000 0.66666666666667 0.76945702064256 15.999 > 73 80 O 0.33333333333333 0.66666666666667 0.76945702064256 15.999 > 73 81 O 0.66666666666667 0.66666666666667 0.76945702064256 15.999 > 73 82 O 0.16666666666667 0.16666666666667 0.76945702064256 15.999 > 82 83 O 0.50000000000000 0.16666666666667 0.76945702064256 15.999 > 82 84 O 0.83333333333333 0.16666666666667 0.76945702064256 15.999 > 82 85 O 0.16666666666667 0.50000000000000 0.76945702064256 15.999 > 82 86 O 0.50000000000000 0.50000000000000 0.76945702064256 15.999 > 82 87 O 0.83333333333333 0.50000000000000 0.76945702064256 15.999 > 82 88 O 0.16666666666667 0.83333333333333 0.76945702064256 15.999 > 82 89 O 0.50000000000000 0.83333333333333 0.76945702064256 15.999 > 82 90 O 0.83333333333333 0.83333333333333 0.76945702064256 15.999 > 82 91 O 0.00000000000000 0.00000000000000 0.23054297935744 15.999 > 91 92 O 0.33333333333333 0.00000000000000 0.23054297935744 15.999 > 91 93 O 0.66666666666667 0.00000000000000 0.23054297935744 15.999 > 91 94 O 0.00000000000000 0.33333333333333 0.23054297935744 15.999 > 91 95 O 0.33333333333333 0.33333333333333 0.23054297935744 15.999 > 91 96 O 0.66666666666667 0.33333333333333 0.23054297935744 15.999 > 91 97 O 0.00000000000000 0.66666666666667 0.23054297935744 15.999 > 91 98 O 0.33333333333333 0.66666666666667 0.23054297935744 15.999 > 91 99 O 0.66666666666667 0.66666666666667 0.23054297935744 15.999 > 91 100 O 0.16666666666667 0.00000000000000 0.92785616008536 15.999 > 100 101 O 0.50000000000000 0.00000000000000 0.92785616008536 15.999 > 100 102 O 0.83333333333333 0.00000000000000 0.92785616008536 15.999 > 100 103 O 0.16666666666667 0.33333333333333 0.92785616008536 15.999 > 100 104 O 0.50000000000000 0.33333333333333 0.92785616008536 15.999 > 100 105 O 0.83333333333333 0.33333333333333 0.92785616008536 15.999 > 100 106 O 0.16666666666667 0.66666666666667 0.92785616008536 15.999 > 100 107 O 0.50000000000000 0.66666666666667 0.92785616008536 15.999 > 100 108 O 0.83333333333333 0.66666666666667 0.92785616008536 15.999 > 100 109 O 0.16666666666667 0.16666666666667 0.23054297935744 15.999 > 109 110 O 0.50000000000000 0.16666666666667 0.23054297935744 15.999 > 109 111 O 0.83333333333333 0.16666666666667 0.23054297935744 15.999 > 109 112 O 0.16666666666667 0.50000000000000 0.23054297935744 15.999 > 109 113 O 0.50000000000000 0.50000000000000 0.23054297935744 15.999 > 109 114 O 0.83333333333333 0.50000000000000 0.23054297935744 15.999 > 109 115 O 0.16666666666667 0.83333333333333 0.23054297935744 15.999 > 109 116 O 0.50000000000000 0.83333333333333 0.23054297935744 15.999 > 109 117 O 0.83333333333333 0.83333333333333 0.23054297935744 15.999 > 109 118 O 0.00000000000000 0.16666666666667 0.07214383991464 15.999 > 118 119 O 0.33333333333333 0.16666666666667 0.07214383991464 15.999 > 118 120 O 0.66666666666667 0.16666666666667 0.07214383991464 15.999 > 118 121 O 0.00000000000000 0.50000000000000 0.07214383991464 15.999 > 118 122 O 0.33333333333333 0.50000000000000 0.07214383991464 15.999 > 118 123 O 0.66666666666667 0.50000000000000 0.07214383991464 15.999 > 118 124 O 0.00000000000000 0.83333333333333 0.07214383991464 15.999 > 118 125 O 0.33333333333333 0.83333333333333 0.07214383991464 15.999 > 118 126 O 0.66666666666667 0.83333333333333 0.07214383991464 15.999 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4820934 0.0000000 0.0000000 0.0000000 4.4820934 0.0000000 0.0000000 0.0000000 4.5025229 -------------------------- Born effective charges -------------------------- 1 Ba 2.5705496 0.0000000 0.0000000 0.0000000 2.5705496 0.0000000 0.0000000 0.0000000 2.6685231 2 Ba 2.5705496 0.0000000 0.0000000 0.0000000 2.5705496 0.0000000 0.0000000 0.0000000 2.6685231 3 Ba 2.4518895 0.0000000 0.0000000 0.0000000 2.4518895 0.0000000 0.0000000 0.0000000 2.9351846 4 Ba 2.4518895 0.0000000 0.0000000 0.0000000 2.4518895 0.0000000 0.0000000 0.0000000 2.9351846 5 In 3.5007935 0.0000000 0.0000000 0.0000000 3.5007935 0.0000000 0.0000000 0.0000000 2.6379811 6 In 3.5007935 0.0000000 0.0000000 0.0000000 3.5007935 0.0000000 0.0000000 0.0000000 2.6379811 7 Br -1.2476892 0.0000000 0.0000000 0.0000000 -1.2476892 0.0000000 0.0000000 0.0000000 -1.5199139 8 Br -1.2476892 0.0000000 0.0000000 0.0000000 -1.2476892 0.0000000 0.0000000 0.0000000 -1.5199139 9 O -2.9863534 0.0000000 0.0000000 0.0000000 -2.2092238 0.0000000 0.0000000 0.0000000 -1.9141491 10 O -2.2092238 0.0000000 0.0000000 0.0000000 -2.9863534 0.0000000 0.0000000 0.0000000 -1.9141491 11 O -2.2092238 0.0000000 0.0000000 0.0000000 -2.9863534 0.0000000 0.0000000 0.0000000 -1.9141491 12 O -2.0799663 0.0000000 0.0000000 0.0000000 -2.0799663 0.0000000 0.0000000 0.0000000 -2.8934768 13 O -2.9863534 0.0000000 0.0000000 0.0000000 -2.2092238 0.0000000 0.0000000 0.0000000 -1.9141491 14 O -2.0799663 0.0000000 0.0000000 0.0000000 -2.0799663 0.0000000 0.0000000 0.0000000 -2.8934768 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, 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[ 100, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 11:55:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 11:55:41]------------------------- 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): [3 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.250370720000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.250370720000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.434621490000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.50000000000000 0.65893923218050 137.327 2 Ba 0.50000000000000 0.00000000000000 0.34106076781950 137.327 3 Ba 0.50000000000000 0.00000000000000 0.09280403662079 137.327 4 Ba 0.00000000000000 0.50000000000000 0.90719596337921 137.327 5 In 0.00000000000000 0.50000000000000 0.20752143628461 114.818 6 In 0.50000000000000 0.00000000000000 0.79247856371539 114.818 7 Br 0.50000000000000 0.00000000000000 0.57546469203922 79.904 8 Br 0.00000000000000 0.50000000000000 0.42453530796078 79.904 9 O 0.00000000000000 0.00000000000000 0.76945702064256 15.999 10 O 0.50000000000000 0.50000000000000 0.76945702064256 15.999 11 O 0.00000000000000 0.00000000000000 0.23054297935744 15.999 12 O 0.50000000000000 0.00000000000000 0.92785616008536 15.999 13 O 0.50000000000000 0.50000000000000 0.23054297935744 15.999 14 O 0.00000000000000 0.50000000000000 0.07214383991464 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.751112160000002 0.000000000000000 0.000000000000000 b 0.000000000000000 12.751112160000002 0.000000000000000 c 0.000000000000000 0.000000000000000 15.434621490000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.16666666666667 0.65893923218050 137.327 > 1 2 Ba 0.33333333333333 0.16666666666667 0.65893923218050 137.327 > 1 3 Ba 0.66666666666667 0.16666666666667 0.65893923218050 137.327 > 1 4 Ba 0.00000000000000 0.50000000000000 0.65893923218050 137.327 > 1 5 Ba 0.33333333333333 0.50000000000000 0.65893923218050 137.327 > 1 6 Ba 0.66666666666667 0.50000000000000 0.65893923218050 137.327 > 1 7 Ba 0.00000000000000 0.83333333333333 0.65893923218050 137.327 > 1 8 Ba 0.33333333333333 0.83333333333333 0.65893923218050 137.327 > 1 9 Ba 0.66666666666667 0.83333333333333 0.65893923218050 137.327 > 1 10 Ba 0.16666666666667 0.00000000000000 0.34106076781950 137.327 > 10 11 Ba 0.50000000000000 0.00000000000000 0.34106076781950 137.327 > 10 12 Ba 0.83333333333333 0.00000000000000 0.34106076781950 137.327 > 10 13 Ba 0.16666666666667 0.33333333333333 0.34106076781950 137.327 > 10 14 Ba 0.50000000000000 0.33333333333333 0.34106076781950 137.327 > 10 15 Ba 0.83333333333333 0.33333333333333 0.34106076781950 137.327 > 10 16 Ba 0.16666666666667 0.66666666666667 0.34106076781950 137.327 > 10 17 Ba 0.50000000000000 0.66666666666667 0.34106076781950 137.327 > 10 18 Ba 0.83333333333333 0.66666666666667 0.34106076781950 137.327 > 10 19 Ba 0.16666666666667 0.00000000000000 0.09280403662079 137.327 > 19 20 Ba 0.50000000000000 0.00000000000000 0.09280403662079 137.327 > 19 21 Ba 0.83333333333333 0.00000000000000 0.09280403662079 137.327 > 19 22 Ba 0.16666666666667 0.33333333333333 0.09280403662079 137.327 > 19 23 Ba 0.50000000000000 0.33333333333333 0.09280403662079 137.327 > 19 24 Ba 0.83333333333333 0.33333333333333 0.09280403662079 137.327 > 19 25 Ba 0.16666666666667 0.66666666666667 0.09280403662079 137.327 > 19 26 Ba 0.50000000000000 0.66666666666667 0.09280403662079 137.327 > 19 27 Ba 0.83333333333333 0.66666666666667 0.09280403662079 137.327 > 19 28 Ba 0.00000000000000 0.16666666666667 0.90719596337921 137.327 > 28 29 Ba 0.33333333333333 0.16666666666667 0.90719596337921 137.327 > 28 30 Ba 0.66666666666667 0.16666666666667 0.90719596337921 137.327 > 28 31 Ba 0.00000000000000 0.50000000000000 0.90719596337921 137.327 > 28 32 Ba 0.33333333333333 0.50000000000000 0.90719596337921 137.327 > 28 33 Ba 0.66666666666667 0.50000000000000 0.90719596337921 137.327 > 28 34 Ba 0.00000000000000 0.83333333333333 0.90719596337921 137.327 > 28 35 Ba 0.33333333333333 0.83333333333333 0.90719596337921 137.327 > 28 36 Ba 0.66666666666667 0.83333333333333 0.90719596337921 137.327 > 28 37 In 0.00000000000000 0.16666666666667 0.20752143628461 114.818 > 37 38 In 0.33333333333333 0.16666666666667 0.20752143628461 114.818 > 37 39 In 0.66666666666667 0.16666666666667 0.20752143628461 114.818 > 37 40 In 0.00000000000000 0.50000000000000 0.20752143628461 114.818 > 37 41 In 0.33333333333333 0.50000000000000 0.20752143628461 114.818 > 37 42 In 0.66666666666667 0.50000000000000 0.20752143628461 114.818 > 37 43 In 0.00000000000000 0.83333333333333 0.20752143628461 114.818 > 37 44 In 0.33333333333333 0.83333333333333 0.20752143628461 114.818 > 37 45 In 0.66666666666667 0.83333333333333 0.20752143628461 114.818 > 37 46 In 0.16666666666667 0.00000000000000 0.79247856371539 114.818 > 46 47 In 0.50000000000000 0.00000000000000 0.79247856371539 114.818 > 46 48 In 0.83333333333333 0.00000000000000 0.79247856371539 114.818 > 46 49 In 0.16666666666667 0.33333333333333 0.79247856371539 114.818 > 46 50 In 0.50000000000000 0.33333333333333 0.79247856371539 114.818 > 46 51 In 0.83333333333333 0.33333333333333 0.79247856371539 114.818 > 46 52 In 0.16666666666667 0.66666666666667 0.79247856371539 114.818 > 46 53 In 0.50000000000000 0.66666666666667 0.79247856371539 114.818 > 46 54 In 0.83333333333333 0.66666666666667 0.79247856371539 114.818 > 46 55 Br 0.16666666666667 0.00000000000000 0.57546469203922 79.904 > 55 56 Br 0.50000000000000 0.00000000000000 0.57546469203922 79.904 > 55 57 Br 0.83333333333333 0.00000000000000 0.57546469203922 79.904 > 55 58 Br 0.16666666666667 0.33333333333333 0.57546469203922 79.904 > 55 59 Br 0.50000000000000 0.33333333333333 0.57546469203922 79.904 > 55 60 Br 0.83333333333333 0.33333333333333 0.57546469203922 79.904 > 55 61 Br 0.16666666666667 0.66666666666667 0.57546469203922 79.904 > 55 62 Br 0.50000000000000 0.66666666666667 0.57546469203922 79.904 > 55 63 Br 0.83333333333333 0.66666666666667 0.57546469203922 79.904 > 55 64 Br 0.00000000000000 0.16666666666667 0.42453530796078 79.904 > 64 65 Br 0.33333333333333 0.16666666666667 0.42453530796078 79.904 > 64 66 Br 0.66666666666667 0.16666666666667 0.42453530796078 79.904 > 64 67 Br 0.00000000000000 0.50000000000000 0.42453530796078 79.904 > 64 68 Br 0.33333333333333 0.50000000000000 0.42453530796078 79.904 > 64 69 Br 0.66666666666667 0.50000000000000 0.42453530796078 79.904 > 64 70 Br 0.00000000000000 0.83333333333333 0.42453530796078 79.904 > 64 71 Br 0.33333333333333 0.83333333333333 0.42453530796078 79.904 > 64 72 Br 0.66666666666667 0.83333333333333 0.42453530796078 79.904 > 64 73 O 0.00000000000000 0.00000000000000 0.76945702064256 15.999 > 73 74 O 0.33333333333333 0.00000000000000 0.76945702064256 15.999 > 73 75 O 0.66666666666667 0.00000000000000 0.76945702064256 15.999 > 73 76 O 0.00000000000000 0.33333333333333 0.76945702064256 15.999 > 73 77 O 0.33333333333333 0.33333333333333 0.76945702064256 15.999 > 73 78 O 0.66666666666667 0.33333333333333 0.76945702064256 15.999 > 73 79 O 0.00000000000000 0.66666666666667 0.76945702064256 15.999 > 73 80 O 0.33333333333333 0.66666666666667 0.76945702064256 15.999 > 73 81 O 0.66666666666667 0.66666666666667 0.76945702064256 15.999 > 73 82 O 0.16666666666667 0.16666666666667 0.76945702064256 15.999 > 82 83 O 0.50000000000000 0.16666666666667 0.76945702064256 15.999 > 82 84 O 0.83333333333333 0.16666666666667 0.76945702064256 15.999 > 82 85 O 0.16666666666667 0.50000000000000 0.76945702064256 15.999 > 82 86 O 0.50000000000000 0.50000000000000 0.76945702064256 15.999 > 82 87 O 0.83333333333333 0.50000000000000 0.76945702064256 15.999 > 82 88 O 0.16666666666667 0.83333333333333 0.76945702064256 15.999 > 82 89 O 0.50000000000000 0.83333333333333 0.76945702064256 15.999 > 82 90 O 0.83333333333333 0.83333333333333 0.76945702064256 15.999 > 82 91 O 0.00000000000000 0.00000000000000 0.23054297935744 15.999 > 91 92 O 0.33333333333333 0.00000000000000 0.23054297935744 15.999 > 91 93 O 0.66666666666667 0.00000000000000 0.23054297935744 15.999 > 91 94 O 0.00000000000000 0.33333333333333 0.23054297935744 15.999 > 91 95 O 0.33333333333333 0.33333333333333 0.23054297935744 15.999 > 91 96 O 0.66666666666667 0.33333333333333 0.23054297935744 15.999 > 91 97 O 0.00000000000000 0.66666666666667 0.23054297935744 15.999 > 91 98 O 0.33333333333333 0.66666666666667 0.23054297935744 15.999 > 91 99 O 0.66666666666667 0.66666666666667 0.23054297935744 15.999 > 91 100 O 0.16666666666667 0.00000000000000 0.92785616008536 15.999 > 100 101 O 0.50000000000000 0.00000000000000 0.92785616008536 15.999 > 100 102 O 0.83333333333333 0.00000000000000 0.92785616008536 15.999 > 100 103 O 0.16666666666667 0.33333333333333 0.92785616008536 15.999 > 100 104 O 0.50000000000000 0.33333333333333 0.92785616008536 15.999 > 100 105 O 0.83333333333333 0.33333333333333 0.92785616008536 15.999 > 100 106 O 0.16666666666667 0.66666666666667 0.92785616008536 15.999 > 100 107 O 0.50000000000000 0.66666666666667 0.92785616008536 15.999 > 100 108 O 0.83333333333333 0.66666666666667 0.92785616008536 15.999 > 100 109 O 0.16666666666667 0.16666666666667 0.23054297935744 15.999 > 109 110 O 0.50000000000000 0.16666666666667 0.23054297935744 15.999 > 109 111 O 0.83333333333333 0.16666666666667 0.23054297935744 15.999 > 109 112 O 0.16666666666667 0.50000000000000 0.23054297935744 15.999 > 109 113 O 0.50000000000000 0.50000000000000 0.23054297935744 15.999 > 109 114 O 0.83333333333333 0.50000000000000 0.23054297935744 15.999 > 109 115 O 0.16666666666667 0.83333333333333 0.23054297935744 15.999 > 109 116 O 0.50000000000000 0.83333333333333 0.23054297935744 15.999 > 109 117 O 0.83333333333333 0.83333333333333 0.23054297935744 15.999 > 109 118 O 0.00000000000000 0.16666666666667 0.07214383991464 15.999 > 118 119 O 0.33333333333333 0.16666666666667 0.07214383991464 15.999 > 118 120 O 0.66666666666667 0.16666666666667 0.07214383991464 15.999 > 118 121 O 0.00000000000000 0.50000000000000 0.07214383991464 15.999 > 118 122 O 0.33333333333333 0.50000000000000 0.07214383991464 15.999 > 118 123 O 0.66666666666667 0.50000000000000 0.07214383991464 15.999 > 118 124 O 0.00000000000000 0.83333333333333 0.07214383991464 15.999 > 118 125 O 0.33333333333333 0.83333333333333 0.07214383991464 15.999 > 118 126 O 0.66666666666667 0.83333333333333 0.07214383991464 15.999 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.4820934 0.0000000 0.0000000 0.0000000 4.4820934 0.0000000 0.0000000 0.0000000 4.5025229 -------------------------- Born effective charges -------------------------- 1 Ba 2.5705496 0.0000000 0.0000000 0.0000000 2.5705496 0.0000000 0.0000000 0.0000000 2.6685231 2 Ba 2.5705496 0.0000000 0.0000000 0.0000000 2.5705496 0.0000000 0.0000000 0.0000000 2.6685231 3 Ba 2.4518895 0.0000000 0.0000000 0.0000000 2.4518895 0.0000000 0.0000000 0.0000000 2.9351846 4 Ba 2.4518895 0.0000000 0.0000000 0.0000000 2.4518895 0.0000000 0.0000000 0.0000000 2.9351846 5 In 3.5007935 0.0000000 0.0000000 0.0000000 3.5007935 0.0000000 0.0000000 0.0000000 2.6379811 6 In 3.5007935 0.0000000 0.0000000 0.0000000 3.5007935 0.0000000 0.0000000 0.0000000 2.6379811 7 Br -1.2476892 0.0000000 0.0000000 0.0000000 -1.2476892 0.0000000 0.0000000 0.0000000 -1.5199139 8 Br -1.2476892 0.0000000 0.0000000 0.0000000 -1.2476892 0.0000000 0.0000000 0.0000000 -1.5199139 9 O -2.9863534 0.0000000 0.0000000 0.0000000 -2.2092238 0.0000000 0.0000000 0.0000000 -1.9141491 10 O -2.2092238 0.0000000 0.0000000 0.0000000 -2.9863534 0.0000000 0.0000000 0.0000000 -1.9141491 11 O -2.2092238 0.0000000 0.0000000 0.0000000 -2.9863534 0.0000000 0.0000000 0.0000000 -1.9141491 12 O -2.0799663 0.0000000 0.0000000 0.0000000 -2.0799663 0.0000000 0.0000000 0.0000000 -2.8934768 13 O -2.9863534 0.0000000 0.0000000 0.0000000 -2.2092238 0.0000000 0.0000000 0.0000000 -1.9141491 14 O -2.0799663 0.0000000 0.0000000 0.0000000 -2.0799663 0.0000000 0.0000000 0.0000000 -2.8934768 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (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 ... [ 12 12 3 ] 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: 0.64, Number of G-points: 303, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/56) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.117 ( 0.000 0.000 0.000) 0.000 1.117 ( 0.000 -0.000 0.000) 0.000 1.643 ( 0.000 0.000 0.000) 0.000 1.643 ( 0.000 0.000 -0.000) 0.000 1.828 ( -0.000 0.000 0.000) 0.000 1.828 ( 0.000 0.000 0.000) 0.000 2.133 ( 0.000 -0.000 0.000) 0.000 2.154 ( -0.000 0.000 0.000) 0.000 2.660 ( 0.000 0.000 0.000) 0.000 2.660 ( 0.000 0.000 0.000) 0.000 3.078 ( -0.000 0.000 0.000) 0.000 3.078 ( 0.000 -0.000 0.000) 0.000 3.448 ( 0.000 0.000 -0.000) 0.000 3.720 ( -0.000 0.000 0.000) 0.000 3.720 ( 0.000 -0.000 0.000) 0.000 3.891 ( 0.000 -0.000 0.000) 0.000 3.917 ( 0.000 -0.000 0.000) 0.000 4.000 ( -0.000 0.000 0.000) 0.000 4.000 ( 0.000 0.000 -0.000) 0.000 4.431 ( 0.000 0.000 0.000) 0.000 4.431 ( 0.000 0.000 0.000) 0.000 4.598 ( 0.000 -0.000 0.000) 0.000 4.613 ( 0.000 0.000 -0.000) 0.000 5.010 ( 0.000 0.000 0.000) 0.000 5.010 ( 0.000 0.000 -0.000) 0.000 6.165 ( -0.000 0.000 0.000) 0.000 6.204 ( -0.000 0.000 -0.000) 0.000 7.225 ( 0.000 0.000 0.000) 0.000 7.225 ( 0.000 0.000 0.000) 0.000 7.229 ( 0.000 -0.000 0.000) 0.000 7.229 ( 0.000 0.000 -0.000) 0.000 9.285 ( -0.000 0.000 -0.000) 0.000 11.178 ( -0.000 0.000 0.000) 0.000 15.339 ( 0.000 0.000 0.000) 0.000 15.339 ( 0.000 0.000 0.000) 0.000 15.348 ( -0.000 0.000 0.000) 0.000 15.348 ( -0.000 0.000 -0.000) 0.000 16.391 ( 0.000 0.000 0.000) 0.000 16.942 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/56) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.414 ( 21.549 0.000 0.000) 21.549 0.581 ( 28.756 0.000 0.000) 28.756 0.836 ( 40.840 0.000 0.000) 40.840 1.250 ( 9.856 0.000 0.000) 9.856 1.258 ( 13.213 0.000 0.000) 13.213 1.687 ( 4.363 0.000 0.000) 4.363 1.769 ( -9.098 0.000 0.000) 9.098 1.839 ( 4.736 0.000 0.000) 4.736 1.856 ( 2.692 0.000 0.000) 2.692 2.265 ( 7.366 0.000 0.000) 7.366 2.317 ( 13.758 0.000 0.000) 13.758 2.739 ( 7.678 0.000 0.000) 7.678 3.114 ( 3.562 0.000 0.000) 3.562 3.120 ( -0.516 0.000 0.000) 0.516 3.165 ( 5.179 0.000 0.000) 5.179 3.471 ( 0.335 0.000 0.000) 0.335 3.720 ( -0.235 0.000 0.000) 0.235 3.815 ( -6.112 0.000 0.000) 6.112 3.868 ( -0.092 0.000 0.000) 0.092 3.974 ( -2.657 0.000 0.000) 2.657 4.072 ( 4.692 0.000 0.000) 4.692 4.267 ( 0.332 0.000 0.000) 0.332 4.458 ( 2.888 0.000 0.000) 2.888 4.515 ( -7.341 0.000 0.000) 7.341 4.696 ( 10.330 0.000 0.000) 10.330 4.858 ( 10.328 0.000 0.000) 10.328 5.034 ( 2.366 0.000 0.000) 2.366 5.139 ( 11.452 0.000 0.000) 11.452 6.237 ( 7.128 0.000 0.000) 7.128 6.276 ( 7.633 0.000 0.000) 7.633 7.263 ( 3.740 0.000 0.000) 3.740 7.267 ( 3.741 0.000 0.000) 3.741 7.540 ( 27.731 0.000 0.000) 27.731 9.235 ( -4.901 0.000 0.000) 4.901 9.770 ( -1.898 0.000 0.000) 1.898 10.990 ( -17.932 0.000 0.000) 17.932 15.227 ( -10.750 0.000 0.000) 10.750 15.344 ( 0.508 0.000 0.000) 0.508 15.353 ( 0.473 0.000 0.000) 0.473 16.222 ( -13.529 0.000 0.000) 13.529 16.731 ( 7.442 0.000 0.000) 7.442 17.051 ( 9.150 0.000 0.000) 9.150 ======================= Grid point 2 (3/56) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( 21.228 0.000 0.000) 21.228 1.109 ( 24.592 0.000 0.000) 24.592 1.404 ( 6.490 0.000 0.000) 6.490 1.487 ( 12.472 0.000 0.000) 12.472 1.572 ( 17.215 0.000 0.000) 17.215 1.720 ( 17.385 0.000 0.000) 17.385 1.809 ( 8.022 0.000 0.000) 8.022 1.931 ( 5.118 0.000 0.000) 5.118 2.043 ( 13.476 0.000 0.000) 13.476 2.335 ( -0.018 0.000 0.000) 0.018 2.629 ( 16.682 0.000 0.000) 16.682 2.936 ( 11.557 0.000 0.000) 11.557 3.152 ( -5.496 0.000 0.000) 5.496 3.153 ( 2.108 0.000 0.000) 2.108 3.209 ( 5.776 0.000 0.000) 5.776 3.426 ( -3.401 0.000 0.000) 3.401 3.699 ( -2.241 0.000 0.000) 2.241 3.702 ( -5.307 0.000 0.000) 5.307 3.895 ( -5.428 0.000 0.000) 5.428 3.971 ( 7.290 0.000 0.000) 7.290 4.177 ( 5.830 0.000 0.000) 5.830 4.321 ( 5.209 0.000 0.000) 5.209 4.422 ( 0.454 0.000 0.000) 0.454 4.551 ( 6.786 0.000 0.000) 6.786 4.933 ( 10.580 0.000 0.000) 10.580 5.099 ( 4.097 0.000 0.000) 4.097 5.117 ( 17.681 0.000 0.000) 17.681 5.408 ( 15.369 0.000 0.000) 15.369 6.429 ( 11.956 0.000 0.000) 11.956 6.497 ( 14.304 0.000 0.000) 14.304 7.366 ( 6.598 0.000 0.000) 6.598 7.370 ( 6.593 0.000 0.000) 6.593 8.141 ( 30.067 0.000 0.000) 30.067 9.115 ( -6.405 0.000 0.000) 6.405 9.708 ( -4.838 0.000 0.000) 4.838 10.557 ( -23.797 0.000 0.000) 23.797 14.995 ( -11.567 0.000 0.000) 11.567 15.358 ( 0.929 0.000 0.000) 0.929 15.366 ( 0.864 0.000 0.000) 0.864 15.923 ( -16.199 0.000 0.000) 16.199 16.866 ( 5.989 0.000 0.000) 5.989 17.220 ( 6.711 0.000 0.000) 6.711 ======================= Grid point 3 (4/56) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( 17.919 0.000 0.000) 17.919 1.508 ( 0.603 0.000 0.000) 0.603 1.519 ( 16.554 0.000 0.000) 16.554 1.559 ( 10.336 0.000 0.000) 10.336 1.855 ( 9.407 0.000 0.000) 9.407 2.014 ( 13.322 0.000 0.000) 13.322 2.092 ( 12.745 0.000 0.000) 12.745 2.221 ( 12.216 0.000 0.000) 12.216 2.275 ( 9.242 0.000 0.000) 9.242 2.350 ( 12.778 0.000 0.000) 12.778 2.797 ( -4.468 0.000 0.000) 4.468 3.102 ( -6.800 0.000 0.000) 6.800 3.161 ( 10.749 0.000 0.000) 10.749 3.168 ( 12.428 0.000 0.000) 12.428 3.327 ( 5.921 0.000 0.000) 5.921 3.400 ( -1.638 0.000 0.000) 1.638 3.623 ( -1.003 0.000 0.000) 1.003 3.625 ( -5.320 0.000 0.000) 5.320 3.761 ( -8.145 0.000 0.000) 8.145 4.046 ( 0.489 0.000 0.000) 0.489 4.247 ( 2.744 0.000 0.000) 2.744 4.450 ( 7.280 0.000 0.000) 7.280 4.587 ( 12.722 0.000 0.000) 12.722 4.720 ( 10.145 0.000 0.000) 10.145 5.071 ( 4.224 0.000 0.000) 4.224 5.186 ( 4.485 0.000 0.000) 4.485 5.543 ( 24.003 0.000 0.000) 24.003 5.734 ( 17.758 0.000 0.000) 17.758 6.680 ( 13.048 0.000 0.000) 13.048 6.797 ( 15.165 0.000 0.000) 15.165 7.510 ( 7.763 0.000 0.000) 7.763 7.514 ( 7.739 0.000 0.000) 7.739 8.599 ( 13.038 0.000 0.000) 13.038 9.061 ( 4.532 0.000 0.000) 4.532 9.554 ( -11.681 0.000 0.000) 11.681 10.147 ( -16.069 0.000 0.000) 16.069 14.803 ( -7.651 0.000 0.000) 7.651 15.379 ( 1.155 0.000 0.000) 1.155 15.385 ( 1.066 0.000 0.000) 1.066 15.605 ( -16.031 0.000 0.000) 16.031 16.959 ( 3.460 0.000 0.000) 3.460 17.290 ( 0.474 0.000 0.000) 0.474 ======================= Grid point 4 (5/56) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.527 ( 13.059 0.000 0.000) 13.059 1.577 ( 6.413 0.000 0.000) 6.413 1.758 ( 8.584 0.000 0.000) 8.584 1.815 ( 14.651 0.000 0.000) 14.651 1.957 ( 2.547 0.000 0.000) 2.547 2.205 ( -3.757 0.000 0.000) 3.757 2.326 ( 17.670 0.000 0.000) 17.670 2.393 ( 2.412 0.000 0.000) 2.412 2.397 ( 16.644 0.000 0.000) 16.644 2.640 ( -7.383 0.000 0.000) 7.383 2.720 ( 10.066 0.000 0.000) 10.066 2.982 ( -2.096 0.000 0.000) 2.096 3.308 ( -4.538 0.000 0.000) 4.538 3.331 ( 5.254 0.000 0.000) 5.254 3.423 ( 2.774 0.000 0.000) 2.774 3.450 ( 12.624 0.000 0.000) 12.624 3.502 ( -6.093 0.000 0.000) 6.093 3.584 ( -9.131 0.000 0.000) 9.131 3.672 ( 4.110 0.000 0.000) 4.110 4.013 ( -3.424 0.000 0.000) 3.424 4.339 ( 6.791 0.000 0.000) 6.791 4.582 ( 5.707 0.000 0.000) 5.707 4.806 ( 8.878 0.000 0.000) 8.878 4.931 ( 10.771 0.000 0.000) 10.771 5.114 ( 0.249 0.000 0.000) 0.249 5.263 ( 3.049 0.000 0.000) 3.049 5.998 ( 21.169 0.000 0.000) 21.169 6.085 ( 17.136 0.000 0.000) 17.136 6.922 ( 11.174 0.000 0.000) 11.174 7.056 ( 10.537 0.000 0.000) 10.537 7.657 ( 6.808 0.000 0.000) 6.808 7.659 ( 6.758 0.000 0.000) 6.758 8.664 ( -1.235 0.000 0.000) 1.235 9.264 ( -16.314 0.000 0.000) 16.314 9.300 ( 15.211 0.000 0.000) 15.211 9.940 ( -6.427 0.000 0.000) 6.427 14.705 ( -2.264 0.000 0.000) 2.264 15.302 ( -14.629 0.000 0.000) 14.629 15.402 ( 1.081 0.000 0.000) 1.081 15.406 ( 0.977 0.000 0.000) 0.977 17.007 ( 1.676 0.000 0.000) 1.676 17.253 ( -3.758 0.000 0.000) 3.758 ======================= Grid point 5 (6/56) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.745 ( 10.151 0.000 0.000) 10.151 1.762 ( 11.226 0.000 0.000) 11.226 1.885 ( 4.772 0.000 0.000) 4.772 1.979 ( -0.148 0.000 0.000) 0.148 2.041 ( 4.323 0.000 0.000) 4.323 2.112 ( -5.976 0.000 0.000) 5.976 2.388 ( 1.673 0.000 0.000) 1.673 2.596 ( 2.430 0.000 0.000) 2.430 2.674 ( 17.274 0.000 0.000) 17.274 2.682 ( -7.061 0.000 0.000) 7.061 2.713 ( 15.216 0.000 0.000) 15.216 2.912 ( -9.407 0.000 0.000) 9.407 3.259 ( -9.974 0.000 0.000) 9.974 3.309 ( -12.365 0.000 0.000) 12.365 3.399 ( 11.854 0.000 0.000) 11.854 3.496 ( 3.108 0.000 0.000) 3.108 3.527 ( 1.328 0.000 0.000) 1.328 3.615 ( 4.052 0.000 0.000) 4.052 3.745 ( 3.235 0.000 0.000) 3.235 3.921 ( -5.719 0.000 0.000) 5.719 4.497 ( 8.423 0.000 0.000) 8.423 4.658 ( 1.565 0.000 0.000) 1.565 4.939 ( 5.091 0.000 0.000) 5.091 5.088 ( -2.633 0.000 0.000) 2.633 5.123 ( 8.438 0.000 0.000) 8.438 5.294 ( -0.143 0.000 0.000) 0.143 6.334 ( 12.351 0.000 0.000) 12.351 6.365 ( 10.368 0.000 0.000) 10.368 7.107 ( 7.474 0.000 0.000) 7.474 7.196 ( 3.741 0.000 0.000) 3.741 7.765 ( 3.967 0.000 0.000) 3.967 7.766 ( 3.894 0.000 0.000) 3.894 8.663 ( 2.066 0.000 0.000) 2.066 8.967 ( -13.246 0.000 0.000) 13.246 9.565 ( 11.299 0.000 0.000) 11.299 9.843 ( -4.392 0.000 0.000) 4.392 14.716 ( 3.373 0.000 0.000) 3.373 15.038 ( -12.202 0.000 0.000) 12.202 15.419 ( 0.679 0.000 0.000) 0.679 15.422 ( 0.567 0.000 0.000) 0.567 17.037 ( 1.734 0.000 0.000) 1.734 17.165 ( -4.665 0.000 0.000) 4.665 ======================= Grid point 6 (7/56) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.949 ( -9.682 0.000 0.000) 9.682 1.949 ( 9.682 0.000 0.000) 9.682 1.954 ( -2.376 0.000 0.000) 2.376 1.954 ( 2.376 0.000 0.000) 2.376 1.964 ( -9.000 0.000 0.000) 9.000 1.964 ( 9.000 0.000 0.000) 9.000 2.529 ( -8.767 0.000 0.000) 8.767 2.529 ( 8.767 0.000 0.000) 8.767 2.707 ( -9.100 0.000 0.000) 9.100 2.707 ( 9.100 0.000 0.000) 9.100 2.940 ( -0.678 0.000 0.000) 0.678 2.940 ( 0.678 0.000 0.000) 0.678 3.085 ( -1.581 0.000 0.000) 1.581 3.085 ( 1.581 0.000 0.000) 1.581 3.536 ( -0.736 0.000 0.000) 0.736 3.536 ( 0.736 0.000 0.000) 0.736 3.598 ( -6.242 0.000 0.000) 6.242 3.598 ( 6.242 0.000 0.000) 6.242 3.813 ( -4.400 0.000 0.000) 4.400 3.813 ( 4.400 0.000 0.000) 4.400 4.631 ( -4.435 0.000 0.000) 4.435 4.631 ( 4.435 0.000 0.000) 4.435 5.023 ( -3.773 0.000 0.000) 3.773 5.023 ( 3.773 0.000 0.000) 3.773 5.250 ( -4.385 0.000 0.000) 4.385 5.250 ( 4.385 0.000 0.000) 4.385 6.464 ( -0.675 0.000 0.000) 0.675 6.464 ( 0.675 0.000 0.000) 0.675 7.206 ( -2.493 0.000 0.000) 2.493 7.206 ( 2.493 0.000 0.000) 2.493 7.805 ( -0.041 0.000 0.000) 0.041 7.805 ( 0.041 0.000 0.000) 0.041 8.759 ( -7.806 0.000 0.000) 7.806 8.759 ( 7.806 0.000 0.000) 7.806 9.740 ( -6.705 0.000 0.000) 6.705 9.740 ( 6.705 0.000 0.000) 6.705 14.833 ( -8.417 0.000 0.000) 8.417 14.833 ( 8.417 0.000 0.000) 8.417 15.427 ( -0.057 0.000 0.000) 0.057 15.427 ( 0.057 0.000 0.000) 0.057 17.085 ( -3.300 0.000 0.000) 3.300 17.085 ( 3.300 0.000 0.000) 3.300 ======================= Grid point 14 (8/56) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( 12.591 12.591 0.000) 17.807 0.604 ( 16.035 16.035 0.000) 22.677 1.244 ( 6.035 6.035 0.000) 8.534 1.304 ( 27.788 27.788 0.000) 39.298 1.413 ( 7.503 7.503 0.000) 10.611 1.689 ( 2.040 2.040 0.000) 2.885 1.733 ( -1.259 -1.259 0.000) 1.780 1.869 ( 1.793 1.793 0.000) 2.536 1.905 ( 7.372 7.372 0.000) 10.425 2.297 ( 1.907 1.907 0.000) 2.697 2.444 ( 11.797 11.797 0.000) 16.684 2.662 ( -0.460 -0.460 0.000) 0.651 3.155 ( 3.280 3.280 0.000) 4.639 3.159 ( 3.704 3.704 0.000) 5.238 3.186 ( 0.619 0.619 0.000) 0.875 3.457 ( -2.018 -2.018 0.000) 2.854 3.750 ( 1.392 1.392 0.000) 1.969 3.765 ( -4.409 -4.409 0.000) 6.235 3.874 ( 3.504 3.504 0.000) 4.955 4.012 ( -2.190 -2.190 0.000) 3.097 4.051 ( 2.596 2.596 0.000) 3.672 4.180 ( -1.717 -1.717 0.000) 2.428 4.465 ( -3.862 -3.862 0.000) 5.462 4.557 ( 6.529 6.529 0.000) 9.233 4.736 ( 5.353 5.353 0.000) 7.570 5.117 ( 5.332 5.332 0.000) 7.540 5.137 ( 16.376 16.376 0.000) 23.159 5.218 ( 9.373 9.373 0.000) 13.255 6.271 ( 5.120 5.120 0.000) 7.241 6.332 ( 6.221 6.221 0.000) 8.798 7.135 ( -4.574 -4.574 0.000) 6.468 7.146 ( -4.228 -4.228 0.000) 5.980 7.902 ( 26.593 26.593 0.000) 37.608 9.192 ( -3.969 -3.969 0.000) 5.613 9.830 ( 1.714 1.714 0.000) 2.423 10.828 ( -15.364 -15.364 0.000) 21.729 15.142 ( -10.247 -10.247 0.000) 14.492 15.150 ( -10.286 -10.286 0.000) 14.546 15.284 ( -2.753 -2.753 0.000) 3.894 16.145 ( -8.492 -8.492 0.000) 12.010 16.938 ( 11.813 11.813 0.000) 16.706 17.170 ( 10.161 10.161 0.000) 14.370 ======================= Grid point 15 (9/56) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( 26.482 -7.527 0.000) 27.531 0.954 ( 18.664 11.103 0.000) 21.716 1.425 ( 9.098 2.891 0.000) 9.546 1.552 ( -0.207 2.704 0.000) 2.712 1.574 ( 11.798 0.722 0.000) 11.820 1.772 ( 6.293 -0.750 0.000) 6.338 1.929 ( 4.334 0.003 0.000) 4.334 2.002 ( 25.946 21.030 0.000) 33.399 2.101 ( 10.924 4.902 0.000) 11.973 2.299 ( -1.594 -2.991 0.000) 3.389 2.720 ( 13.871 8.197 0.000) 16.112 2.758 ( 8.850 -12.406 0.000) 15.239 3.138 ( -3.899 -0.772 0.000) 3.974 3.220 ( 0.494 3.281 0.000) 3.318 3.249 ( 5.482 3.516 0.000) 6.512 3.398 ( -2.099 -2.259 0.000) 3.084 3.680 ( -3.291 -0.906 0.000) 3.414 3.749 ( -1.642 4.136 0.000) 4.450 3.900 ( -7.424 -1.181 0.000) 7.517 4.013 ( 7.481 4.870 0.000) 8.927 4.157 ( 6.398 -0.693 0.000) 6.436 4.221 ( 5.216 -5.054 0.000) 7.263 4.427 ( 2.093 0.804 0.000) 2.242 4.652 ( 3.536 10.018 0.000) 10.624 4.956 ( 15.705 -0.712 0.000) 15.721 5.218 ( 5.405 9.984 0.000) 11.353 5.393 ( 11.101 22.912 0.000) 25.459 5.459 ( 13.589 5.773 0.000) 14.765 6.447 ( 11.844 1.957 0.000) 12.004 6.530 ( 13.566 3.451 0.000) 13.998 7.143 ( 4.275 -17.025 0.000) 17.554 7.145 ( 3.453 -15.618 0.000) 15.996 8.408 ( 21.892 18.575 0.000) 28.710 9.114 ( -2.174 1.230 0.000) 2.498 9.797 ( -5.246 5.282 0.000) 7.444 10.461 ( -19.691 -8.727 0.000) 21.538 14.885 ( -14.400 -12.674 0.000) 19.183 14.992 ( -6.342 -26.240 0.000) 26.996 15.261 ( -0.433 -6.867 0.000) 6.881 15.932 ( -12.133 -3.024 0.000) 12.505 17.116 ( 6.811 18.535 0.000) 19.747 17.363 ( 7.998 12.130 0.000) 14.529 ======================= Grid point 16 (10/56) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( 16.282 7.724 0.000) 18.021 1.422 ( 20.721 -7.266 0.000) 21.957 1.558 ( 2.736 4.622 0.000) 5.371 1.594 ( 10.075 3.572 0.000) 10.690 1.834 ( 10.680 -1.960 0.000) 10.858 1.933 ( 10.624 -4.330 0.000) 11.472 2.066 ( 11.301 -1.814 0.000) 11.445 2.243 ( -2.580 -2.873 0.000) 3.861 2.290 ( 8.043 1.026 0.000) 8.109 2.496 ( 21.341 13.774 0.000) 25.400 2.800 ( -6.462 0.048 0.000) 6.462 2.947 ( 7.985 -14.059 0.000) 16.168 3.150 ( -3.306 -1.337 0.000) 3.566 3.214 ( 11.805 4.828 0.000) 12.754 3.366 ( -3.673 -3.707 0.000) 5.219 3.370 ( 6.884 3.804 0.000) 7.866 3.636 ( -4.055 3.569 0.000) 5.402 3.731 ( 2.884 8.126 0.000) 8.623 3.731 ( -9.667 -3.368 0.000) 10.237 4.105 ( 2.091 5.504 0.000) 5.888 4.237 ( 2.618 -0.812 0.000) 2.741 4.353 ( 7.377 -7.389 0.000) 10.441 4.592 ( 11.988 1.218 0.000) 12.050 4.724 ( 4.079 5.368 0.000) 6.742 5.243 ( 11.032 7.170 0.000) 13.157 5.319 ( 4.401 12.139 0.000) 12.912 5.646 ( 16.274 12.588 0.000) 20.575 5.743 ( 15.653 1.172 0.000) 15.697 6.695 ( 12.806 1.582 0.000) 12.903 6.821 ( 14.826 2.520 0.000) 15.039 7.260 ( 7.758 -20.983 0.000) 22.371 7.267 ( 7.663 -21.115 0.000) 22.463 8.638 ( 1.425 -0.323 0.000) 1.461 9.213 ( 12.631 15.336 0.000) 19.868 9.600 ( -15.081 1.002 0.000) 15.114 10.150 ( -10.636 1.616 0.000) 10.758 14.629 ( -11.231 -19.162 0.000) 22.211 14.863 ( -7.175 -36.897 0.000) 37.588 15.258 ( 0.036 -8.421 0.000) 8.421 15.702 ( -10.722 0.464 0.000) 10.732 17.216 ( 3.577 20.334 0.000) 20.647 17.459 ( 1.831 14.171 0.000) 14.289 ======================= Grid point 17 (11/56) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( 11.778 5.010 0.000) 12.800 1.632 ( 7.188 4.726 0.000) 8.602 1.747 ( 10.162 -0.422 0.000) 10.170 1.839 ( 13.785 2.435 0.000) 13.998 1.953 ( 3.206 -0.672 0.000) 3.276 2.172 ( 1.700 -3.891 0.000) 4.247 2.230 ( 12.834 -6.563 0.000) 14.415 2.346 ( 12.903 -3.287 0.000) 13.315 2.427 ( 7.692 1.409 0.000) 7.820 2.631 ( -7.988 -0.167 0.000) 7.990 2.741 ( 0.475 -0.618 0.000) 0.780 3.003 ( 1.004 1.339 0.000) 1.674 3.217 ( 4.591 -11.331 0.000) 12.226 3.311 ( 3.697 0.941 0.000) 3.815 3.401 ( 4.943 0.188 0.000) 4.947 3.504 ( -8.400 3.345 0.000) 9.041 3.524 ( -10.708 -5.396 0.000) 11.991 3.532 ( 8.766 5.448 0.000) 10.321 3.832 ( 5.516 11.622 0.000) 12.865 4.104 ( -1.703 8.016 0.000) 8.195 4.319 ( 5.882 -1.973 0.000) 6.204 4.485 ( 5.673 -8.890 0.000) 10.546 4.800 ( 8.477 -0.211 0.000) 8.479 4.812 ( 4.751 -0.609 0.000) 4.789 5.376 ( 3.561 14.872 0.000) 15.292 5.382 ( 2.052 11.523 0.000) 11.704 6.003 ( 18.107 0.765 0.000) 18.124 6.059 ( 15.675 -2.848 0.000) 15.932 6.932 ( 11.076 1.121 0.000) 11.132 7.073 ( 10.318 1.616 0.000) 10.444 7.420 ( 7.427 -20.814 0.000) 22.099 7.422 ( 7.990 -20.381 0.000) 21.891 8.602 ( -2.233 -6.120 0.000) 6.514 9.260 ( -17.823 -2.645 0.000) 18.018 9.493 ( 13.777 16.652 0.000) 21.613 10.019 ( -4.122 8.042 0.000) 9.037 14.455 ( -6.271 -26.801 0.000) 27.525 14.707 ( -8.477 -42.963 0.000) 43.792 15.264 ( 0.658 -8.882 0.000) 8.906 15.523 ( -7.527 0.839 0.000) 7.574 17.264 ( 1.569 20.487 0.000) 20.547 17.448 ( -2.405 16.085 0.000) 16.264 ======================= Grid point 18 (12/56) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.789 ( 10.118 2.696 0.000) 10.471 1.804 ( 9.974 5.371 0.000) 11.328 1.885 ( 4.690 0.390 0.000) 4.706 1.973 ( 0.418 -0.519 0.000) 0.667 2.071 ( 5.034 2.596 0.000) 5.664 2.107 ( -4.982 -0.596 0.000) 5.018 2.427 ( 0.840 3.636 0.000) 3.732 2.530 ( 3.136 -5.339 0.000) 6.192 2.577 ( 16.936 -8.030 0.000) 18.743 2.651 ( -5.434 -3.263 0.000) 6.338 2.726 ( 14.695 0.595 0.000) 14.707 2.893 ( -10.268 -2.139 0.000) 10.488 3.260 ( -13.555 -5.059 0.000) 14.468 3.274 ( -7.942 1.522 0.000) 8.086 3.363 ( 4.114 -8.403 0.000) 9.356 3.475 ( 0.729 -2.999 0.000) 3.087 3.497 ( 9.566 6.553 0.000) 11.595 3.659 ( 3.215 3.858 0.000) 5.022 3.922 ( 3.692 13.107 0.000) 13.617 4.052 ( -3.299 10.793 0.000) 11.285 4.448 ( 6.536 -4.427 0.000) 7.894 4.561 ( 1.738 -9.121 0.000) 9.285 4.900 ( 3.831 -4.548 0.000) 5.946 4.919 ( 3.708 -1.948 0.000) 4.189 5.405 ( 0.567 11.027 0.000) 11.042 5.412 ( 0.563 15.423 0.000) 15.434 6.297 ( 10.870 -4.361 0.000) 11.712 6.316 ( 9.562 -5.469 0.000) 11.016 7.121 ( 7.974 1.451 0.000) 8.105 7.217 ( 4.193 1.798 0.000) 4.562 7.539 ( 4.343 -19.480 0.000) 19.958 7.544 ( 4.108 -18.865 0.000) 19.307 8.602 ( 2.761 -6.663 0.000) 7.212 8.942 ( -14.130 -4.213 0.000) 14.745 9.723 ( 9.536 14.066 0.000) 16.994 9.952 ( -3.348 10.307 0.000) 10.837 14.386 ( -0.781 -34.410 0.000) 34.419 14.544 ( -7.723 -43.852 0.000) 44.527 15.286 ( 1.607 -7.887 0.000) 8.049 15.404 ( -4.784 -1.826 0.000) 5.121 17.289 ( 1.337 20.022 0.000) 20.067 17.386 ( -3.479 17.776 0.000) 18.113 ======================= Grid point 19 (13/56) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.940 ( -0.427 -0.699 0.000) 0.819 1.940 ( 0.427 -0.699 0.000) 0.819 1.984 ( -3.845 1.669 0.000) 4.192 1.984 ( 3.845 1.669 0.000) 4.192 2.003 ( -7.188 4.710 0.000) 8.593 2.003 ( 7.188 4.710 0.000) 8.593 2.524 ( -6.319 -0.757 0.000) 6.364 2.524 ( 6.319 -0.757 0.000) 6.364 2.659 ( -9.830 -4.115 0.000) 10.656 2.659 ( 9.830 -4.115 0.000) 10.656 2.907 ( -8.273 -3.824 0.000) 9.114 2.907 ( 8.273 -3.824 0.000) 9.114 3.070 ( -6.022 -0.794 0.000) 6.074 3.070 ( 6.022 -0.794 0.000) 6.074 3.453 ( -3.070 -5.447 0.000) 6.253 3.453 ( 3.070 -5.447 0.000) 6.253 3.647 ( -4.554 4.411 0.000) 6.340 3.647 ( 4.554 4.411 0.000) 6.340 3.986 ( -3.218 13.166 0.000) 13.553 3.986 ( 3.218 13.166 0.000) 13.553 4.547 ( -3.106 -7.465 0.000) 8.086 4.547 ( 3.106 -7.465 0.000) 8.086 4.948 ( -0.686 -4.327 0.000) 4.381 4.948 ( 0.686 -4.327 0.000) 4.381 5.412 ( -0.251 13.070 0.000) 13.073 5.412 ( 0.251 13.070 0.000) 13.073 6.409 ( -0.417 -6.241 0.000) 6.255 6.409 ( 0.417 -6.241 0.000) 6.255 7.230 ( -2.751 2.327 0.000) 3.603 7.230 ( 2.751 2.327 0.000) 3.603 7.583 ( -0.098 -18.918 0.000) 18.918 7.583 ( 0.098 -18.918 0.000) 18.918 8.716 ( -8.754 -5.669 0.000) 10.429 8.716 ( 8.754 -5.669 0.000) 10.429 9.869 ( -5.518 11.898 0.000) 13.116 9.869 ( 5.518 11.898 0.000) 13.116 14.422 ( -4.315 -40.567 0.000) 40.796 14.422 ( 4.315 -40.567 0.000) 40.796 15.329 ( -2.924 -5.320 0.000) 6.070 15.329 ( 2.924 -5.320 0.000) 6.070 17.326 ( -2.485 19.115 0.000) 19.275 17.326 ( 2.485 19.115 0.000) 19.275 ======================= Grid point 28 (14/56) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 12.562 12.562 0.000) 17.765 1.226 ( 15.340 15.340 0.000) 21.694 1.540 ( 8.315 8.315 0.000) 11.759 1.602 ( 2.762 2.762 0.000) 3.906 1.626 ( 5.501 5.501 0.000) 7.779 1.756 ( 0.433 0.433 0.000) 0.612 1.941 ( 1.684 1.684 0.000) 2.381 2.207 ( 5.486 5.486 0.000) 7.758 2.241 ( -2.859 -2.859 0.000) 4.043 2.429 ( 20.197 20.197 0.000) 28.563 2.593 ( -2.738 -2.738 0.000) 3.871 2.852 ( 2.096 2.096 0.000) 2.964 3.179 ( 6.659 6.659 0.000) 9.417 3.208 ( -4.054 -4.054 0.000) 5.733 3.329 ( 4.609 4.609 0.000) 6.519 3.354 ( -2.731 -2.731 0.000) 3.862 3.717 ( 4.607 4.607 0.000) 6.516 3.807 ( -7.691 -7.691 0.000) 10.877 3.817 ( 1.919 1.919 0.000) 2.714 4.129 ( 4.457 4.457 0.000) 6.304 4.182 ( 1.155 1.155 0.000) 1.634 4.191 ( 4.233 4.233 0.000) 5.987 4.484 ( 6.049 6.049 0.000) 8.555 4.927 ( 11.568 11.568 0.000) 16.360 4.929 ( 4.091 4.091 0.000) 5.785 5.402 ( 8.521 8.521 0.000) 12.051 5.641 ( 10.995 10.995 0.000) 15.550 5.795 ( 15.474 15.474 0.000) 21.884 6.527 ( 7.047 7.047 0.000) 9.965 6.643 ( 8.368 8.368 0.000) 11.835 6.885 ( -7.433 -7.433 0.000) 10.512 6.912 ( -6.701 -6.701 0.000) 9.477 8.625 ( 1.491 1.491 0.000) 2.109 9.256 ( 14.050 14.050 0.000) 19.870 9.781 ( -8.707 -8.707 0.000) 12.313 10.296 ( -5.912 -5.912 0.000) 8.361 14.513 ( -22.059 -22.059 0.000) 31.196 14.520 ( -22.086 -22.086 0.000) 31.235 15.177 ( -2.301 -2.301 0.000) 3.255 15.811 ( -8.159 -8.159 0.000) 11.539 17.422 ( 11.669 11.669 0.000) 16.503 17.597 ( 10.068 10.068 0.000) 14.238 ======================= Grid point 29 (15/56) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( 20.041 0.534 0.000) 20.048 1.515 ( 13.217 13.120 0.000) 18.623 1.674 ( 5.340 6.671 0.000) 8.545 1.697 ( 8.615 6.507 0.000) 10.796 1.801 ( 8.983 -0.503 0.000) 8.997 1.824 ( 6.702 -8.231 0.000) 10.614 2.036 ( 9.766 -1.112 0.000) 9.829 2.180 ( -3.001 -2.023 0.000) 3.619 2.308 ( 4.781 0.789 0.000) 4.846 2.642 ( 5.635 -10.777 0.000) 12.161 2.734 ( 9.708 5.161 0.000) 10.994 2.798 ( -5.754 -0.069 0.000) 5.755 3.126 ( -3.547 -1.142 0.000) 3.726 3.301 ( -0.541 -0.891 0.000) 1.042 3.347 ( 7.331 8.116 0.000) 10.936 3.449 ( 8.229 3.784 0.000) 9.057 3.624 ( -10.470 -7.414 0.000) 12.829 3.741 ( -4.551 6.275 0.000) 7.752 3.879 ( 6.132 4.722 0.000) 7.740 4.191 ( 2.847 0.368 0.000) 2.870 4.259 ( 2.090 5.101 0.000) 5.513 4.261 ( 6.037 -0.701 0.000) 6.077 4.654 ( 9.552 5.024 0.000) 10.793 4.904 ( -0.956 10.668 0.000) 10.711 5.282 ( 17.595 -0.188 0.000) 17.596 5.569 ( 8.074 9.847 0.000) 12.733 5.818 ( 7.101 8.654 0.000) 11.194 5.982 ( 5.005 18.521 0.000) 19.186 6.731 ( 12.835 -1.247 0.000) 12.895 6.834 ( 8.160 -15.771 0.000) 17.757 6.854 ( 3.396 -14.757 0.000) 15.143 6.914 ( 8.642 2.868 0.000) 9.105 8.552 ( -6.361 -7.423 0.000) 9.776 9.491 ( -18.542 -11.701 0.000) 21.925 9.571 ( 15.886 18.834 0.000) 24.639 10.236 ( -1.286 6.105 0.000) 6.239 14.087 ( -21.119 -33.201 0.000) 39.348 14.115 ( -18.829 -37.796 0.000) 42.226 15.151 ( -0.543 -2.948 0.000) 2.998 15.642 ( -8.657 -5.412 0.000) 10.209 17.580 ( 4.973 14.904 0.000) 15.712 17.730 ( 3.565 11.713 0.000) 12.244 ======================= Grid point 30 (16/56) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( 12.308 -1.259 0.000) 12.372 1.721 ( 8.360 9.676 0.000) 12.787 1.821 ( 8.455 6.837 0.000) 10.874 1.885 ( 6.519 -0.797 0.000) 6.568 1.939 ( 9.451 2.006 0.000) 9.661 2.032 ( 13.460 -10.008 0.000) 16.772 2.142 ( 0.796 -2.427 0.000) 2.554 2.285 ( 10.364 -2.436 0.000) 10.646 2.424 ( 10.025 -2.012 0.000) 10.225 2.661 ( -4.275 -6.969 0.000) 8.176 2.670 ( -6.641 4.304 0.000) 7.914 2.922 ( 11.789 -10.889 0.000) 16.048 3.016 ( -8.051 -4.333 0.000) 9.143 3.386 ( -12.269 -7.862 0.000) 14.571 3.386 ( 5.408 5.523 0.000) 7.729 3.439 ( 2.100 2.889 0.000) 3.572 3.618 ( -5.464 7.353 0.000) 9.161 3.632 ( 7.916 4.265 0.000) 8.992 3.999 ( 5.526 2.958 0.000) 6.268 4.249 ( 2.175 0.180 0.000) 2.183 4.289 ( 2.081 4.648 0.000) 5.092 4.379 ( 5.291 0.461 0.000) 5.311 4.805 ( 5.331 0.479 0.000) 5.353 4.889 ( -0.599 6.227 0.000) 6.255 5.569 ( 10.740 3.023 0.000) 11.157 5.681 ( 2.940 17.180 0.000) 17.430 5.963 ( 8.217 -6.459 0.000) 10.452 6.059 ( 3.918 6.353 0.000) 7.464 6.968 ( 9.572 0.961 0.000) 9.620 6.980 ( 8.172 -17.561 0.000) 19.370 6.993 ( 10.746 -17.855 0.000) 20.839 7.151 ( 11.703 2.225 0.000) 11.913 8.434 ( -4.626 -10.621 0.000) 11.585 9.115 ( -18.891 -11.730 0.000) 22.237 9.844 ( 11.676 17.475 0.000) 21.017 10.217 ( -0.952 10.764 0.000) 10.806 13.718 ( -16.049 -44.909 0.000) 47.691 13.775 ( -15.634 -50.035 0.000) 52.420 15.154 ( 0.893 -3.044 0.000) 3.172 15.483 ( -7.449 -3.906 0.000) 8.411 17.637 ( 1.416 15.639 0.000) 15.703 17.750 ( -1.012 12.851 0.000) 12.890 ======================= Grid point 31 (17/56) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.852 ( 6.772 -0.692 0.000) 6.808 1.863 ( 5.965 4.170 0.000) 7.278 1.954 ( 2.490 -1.273 0.000) 2.797 1.968 ( 6.677 5.004 0.000) 8.344 2.085 ( -1.399 -0.294 0.000) 1.429 2.129 ( 5.966 3.097 0.000) 6.722 2.387 ( 3.686 -6.321 0.000) 7.317 2.411 ( 16.921 -8.142 0.000) 18.778 2.560 ( -3.802 -5.691 0.000) 6.844 2.561 ( -2.216 7.559 0.000) 7.877 2.721 ( 15.648 -1.248 0.000) 15.697 2.835 ( -9.776 -3.210 0.000) 10.289 3.123 ( -13.977 -8.301 0.000) 16.256 3.158 ( 10.685 -10.808 0.000) 15.198 3.312 ( -10.130 1.438 0.000) 10.231 3.442 ( -2.095 -0.570 0.000) 2.171 3.659 ( 6.481 8.876 0.000) 10.990 3.746 ( 3.337 4.506 0.000) 5.607 4.095 ( 4.429 1.179 0.000) 4.583 4.240 ( -2.265 4.308 0.000) 4.867 4.366 ( 4.532 -0.697 0.000) 4.585 4.449 ( 1.554 1.428 0.000) 2.110 4.867 ( 1.457 -3.149 0.000) 3.470 4.881 ( -0.225 0.941 0.000) 0.967 5.697 ( 2.987 11.987 0.000) 12.353 5.710 ( 0.731 19.480 0.000) 19.494 6.112 ( 5.986 -16.320 0.000) 17.384 6.141 ( 3.802 -10.303 0.000) 10.982 7.137 ( 6.994 -13.692 0.000) 15.375 7.146 ( 8.239 -7.723 0.000) 11.292 7.177 ( 7.055 -5.509 0.000) 8.951 7.310 ( 3.706 1.705 0.000) 4.079 8.403 ( 2.017 -13.167 0.000) 13.321 8.774 ( -15.549 -12.518 0.000) 19.962 10.029 ( 7.350 15.574 0.000) 17.221 10.192 ( -1.824 12.749 0.000) 12.879 13.476 ( -8.212 -54.465 0.000) 55.081 13.520 ( -9.882 -57.575 0.000) 58.417 15.187 ( 2.521 -3.007 0.000) 3.924 15.352 ( -5.866 -3.256 0.000) 6.709 17.653 ( 0.607 15.185 0.000) 15.197 17.712 ( -2.336 13.672 0.000) 13.870 ======================= Grid point 32 (18/56) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( -0.444 -1.389 0.000) 1.458 1.922 ( 0.444 -1.389 0.000) 1.458 2.011 ( -3.003 0.788 0.000) 3.104 2.011 ( 3.003 0.788 0.000) 3.104 2.120 ( -4.927 6.156 0.000) 7.884 2.120 ( 4.927 6.156 0.000) 7.884 2.460 ( -3.101 -6.058 0.000) 6.806 2.460 ( 3.101 -6.058 0.000) 6.806 2.617 ( -6.552 1.330 0.000) 6.686 2.617 ( 6.552 1.330 0.000) 6.686 2.798 ( -13.116 -6.579 0.000) 14.674 2.798 ( 13.116 -6.579 0.000) 14.674 3.054 ( -12.851 -1.517 0.000) 12.940 3.054 ( 12.851 -1.517 0.000) 12.940 3.353 ( -6.930 -4.654 0.000) 8.348 3.353 ( 6.930 -4.654 0.000) 8.348 3.755 ( -2.484 6.094 0.000) 6.581 3.755 ( 2.484 6.094 0.000) 6.581 4.177 ( -3.921 1.992 0.000) 4.398 4.177 ( 3.921 1.992 0.000) 4.398 4.439 ( -2.417 0.513 0.000) 2.471 4.439 ( 2.417 0.513 0.000) 2.471 4.879 ( -0.086 -3.047 0.000) 3.049 4.879 ( 0.086 -3.047 0.000) 3.049 5.719 ( -0.079 17.558 0.000) 17.558 5.719 ( 0.079 17.558 0.000) 17.558 6.178 ( -0.561 -17.730 0.000) 17.739 6.178 ( 0.561 -17.730 0.000) 17.739 7.221 ( -0.897 -13.528 0.000) 13.558 7.221 ( 0.897 -13.528 0.000) 13.558 7.296 ( -4.509 2.722 0.000) 5.267 7.296 ( 4.509 2.722 0.000) 5.267 8.521 ( -9.821 -13.667 0.000) 16.829 8.521 ( 9.821 -13.667 0.000) 16.829 10.138 ( -3.932 14.043 0.000) 14.583 10.138 ( 3.932 14.043 0.000) 14.583 13.407 ( -1.258 -59.186 0.000) 59.200 13.407 ( 1.258 -59.186 0.000) 59.200 15.253 ( -4.217 -3.033 0.000) 5.194 15.253 ( 4.217 -3.033 0.000) 5.194 17.673 ( -1.523 14.425 0.000) 14.505 17.673 ( 1.523 14.425 0.000) 14.505 ======================= Grid point 42 (19/56) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( 8.200 8.200 0.000) 11.596 1.660 ( -3.243 -3.243 0.000) 4.586 1.777 ( 1.668 1.668 0.000) 2.358 1.782 ( 12.694 12.694 0.000) 17.952 1.804 ( 6.138 6.138 0.000) 8.680 1.880 ( 7.056 7.056 0.000) 9.978 2.060 ( 6.047 6.047 0.000) 8.552 2.169 ( -0.034 -0.034 0.000) 0.048 2.320 ( 0.407 0.407 0.000) 0.575 2.534 ( 0.664 0.664 0.000) 0.939 2.756 ( -2.127 -2.127 0.000) 3.008 2.795 ( -0.471 -0.471 0.000) 0.666 3.059 ( -5.656 -5.656 0.000) 7.998 3.383 ( 7.329 7.329 0.000) 10.365 3.430 ( -9.369 -9.369 0.000) 13.250 3.514 ( 4.874 4.874 0.000) 6.893 3.525 ( 4.719 4.719 0.000) 6.674 3.831 ( -1.223 -1.223 0.000) 1.730 3.895 ( 2.011 2.011 0.000) 2.844 4.181 ( -0.346 -0.346 0.000) 0.489 4.336 ( 6.735 6.735 0.000) 9.525 4.357 ( 3.996 3.996 0.000) 5.652 4.756 ( 4.334 4.334 0.000) 6.130 5.030 ( 0.636 0.636 0.000) 0.900 5.340 ( 6.949 6.949 0.000) 9.828 5.663 ( 1.950 1.950 0.000) 2.757 6.054 ( 10.541 10.541 0.000) 14.907 6.302 ( 10.671 10.671 0.000) 15.091 6.531 ( -4.902 -4.902 0.000) 6.933 6.601 ( -3.575 -3.575 0.000) 5.055 6.884 ( 7.098 7.098 0.000) 10.039 7.052 ( 8.883 8.883 0.000) 12.563 8.380 ( -9.488 -9.488 0.000) 13.419 9.192 ( -17.712 -17.712 0.000) 25.048 9.905 ( 14.797 14.797 0.000) 20.926 10.344 ( 4.382 4.382 0.000) 6.197 13.408 ( -33.943 -33.943 0.000) 48.002 13.415 ( -33.949 -33.949 0.000) 48.011 15.118 ( -0.720 -0.720 0.000) 1.018 15.519 ( -6.652 -6.652 0.000) 9.408 17.785 ( 6.417 6.417 0.000) 9.075 17.890 ( 4.592 4.592 0.000) 6.494 ======================= Grid point 43 (20/56) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.553 ( 6.646 -14.931 0.000) 16.344 1.807 ( 1.498 -4.886 0.000) 5.111 1.818 ( 10.732 -0.766 0.000) 10.759 1.940 ( 11.088 0.426 0.000) 11.096 1.942 ( 4.218 11.898 0.000) 12.623 2.039 ( 9.889 6.595 0.000) 11.887 2.171 ( 0.663 5.164 0.000) 5.206 2.257 ( 5.486 -0.338 0.000) 5.497 2.368 ( 10.474 -3.088 0.000) 10.920 2.561 ( -1.812 -0.635 0.000) 1.920 2.770 ( 6.773 -4.995 0.000) 8.415 2.773 ( -1.819 5.367 0.000) 5.666 2.931 ( -6.863 -4.530 0.000) 8.223 3.206 ( -12.473 -10.042 0.000) 16.013 3.465 ( -2.135 1.168 0.000) 2.434 3.525 ( -1.643 5.450 0.000) 5.693 3.686 ( 8.179 1.039 0.000) 8.245 3.766 ( -0.339 7.223 0.000) 7.231 3.977 ( 4.133 -2.298 0.000) 4.729 4.183 ( 0.277 -4.084 0.000) 4.093 4.415 ( 2.124 5.467 0.000) 5.866 4.464 ( 5.603 5.779 0.000) 8.049 4.803 ( 0.604 -0.933 0.000) 1.111 4.983 ( -4.029 2.094 0.000) 4.540 5.485 ( 6.585 -9.556 0.000) 11.605 5.688 ( 0.791 -13.379 0.000) 13.402 6.134 ( -0.071 20.527 0.000) 20.527 6.282 ( -4.617 15.494 0.000) 16.167 6.715 ( 14.574 -8.218 0.000) 16.732 6.722 ( 12.321 -7.384 0.000) 14.364 7.046 ( 8.994 4.768 0.000) 10.180 7.239 ( 9.393 5.619 0.000) 10.945 8.204 ( -7.728 -12.353 0.000) 14.571 8.829 ( -18.688 -16.748 0.000) 25.095 10.147 ( 9.962 13.216 0.000) 16.550 10.404 ( 1.740 7.818 0.000) 8.009 12.800 ( -27.809 -46.903 0.000) 54.527 12.802 ( -27.255 -48.065 0.000) 55.255 15.118 ( 0.688 -0.978 0.000) 1.196 15.392 ( -6.123 -4.972 0.000) 7.888 17.855 ( 1.329 6.735 0.000) 6.865 17.925 ( -0.416 5.086 0.000) 5.103 ======================= Grid point 44 (21/56) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( 11.462 -15.262 0.000) 19.087 1.840 ( 1.888 -5.691 0.000) 5.996 1.900 ( 0.704 -3.722 0.000) 3.788 2.008 ( 1.749 4.646 0.000) 4.964 2.177 ( 2.224 1.447 0.000) 2.653 2.198 ( 1.590 6.655 0.000) 6.843 2.269 ( 17.174 -6.098 0.000) 18.224 2.299 ( 4.313 -1.040 0.000) 4.436 2.494 ( -2.364 1.524 0.000) 2.813 2.675 ( 15.638 -2.581 0.000) 15.850 2.729 ( -1.719 7.965 0.000) 8.148 2.795 ( -6.080 -0.479 0.000) 6.099 2.952 ( -13.217 -8.814 0.000) 15.886 2.982 ( 11.792 -6.482 0.000) 13.456 3.308 ( -11.042 -2.417 0.000) 11.304 3.445 ( -6.553 0.751 0.000) 6.596 3.820 ( 4.936 2.765 0.000) 5.658 3.824 ( 3.858 7.594 0.000) 8.518 4.046 ( 3.051 -2.867 0.000) 4.187 4.170 ( -2.101 -6.406 0.000) 6.742 4.462 ( 3.246 5.773 0.000) 6.623 4.541 ( 2.012 4.925 0.000) 5.320 4.802 ( -0.131 -3.399 0.000) 3.401 4.893 ( -4.790 -0.428 0.000) 4.810 5.592 ( 4.502 -20.899 0.000) 21.379 5.693 ( -0.510 -24.532 0.000) 24.537 6.136 ( 0.812 22.835 0.000) 22.849 6.212 ( -2.761 17.321 0.000) 17.540 6.951 ( 9.273 -4.906 0.000) 10.491 6.959 ( 9.227 -5.223 0.000) 10.602 7.222 ( 8.622 3.128 0.000) 9.172 7.380 ( 3.788 4.242 0.000) 5.687 8.113 ( -0.404 -15.635 0.000) 15.641 8.481 ( -16.304 -16.526 0.000) 23.215 10.301 ( 5.896 11.838 0.000) 13.225 10.416 ( -0.468 9.650 0.000) 9.661 12.362 ( -15.888 -57.080 0.000) 59.250 12.370 ( -16.000 -58.027 0.000) 60.193 15.145 ( 2.092 -1.541 0.000) 2.599 15.283 ( -4.938 -3.593 0.000) 6.107 17.862 ( -0.038 6.280 0.000) 6.280 17.898 ( -1.854 5.352 0.000) 5.664 ======================= Grid point 45 (22/56) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.875 ( -1.071 -3.732 0.000) 3.883 1.875 ( 1.071 -3.732 0.000) 3.883 1.957 ( -6.835 -8.800 0.000) 11.143 1.957 ( 6.835 -8.800 0.000) 11.143 2.201 ( -1.295 2.638 0.000) 2.939 2.201 ( 1.295 2.638 0.000) 2.939 2.386 ( -2.559 0.439 0.000) 2.597 2.386 ( 2.559 0.439 0.000) 2.597 2.655 ( -14.808 -4.767 0.000) 15.556 2.655 ( 14.808 -4.767 0.000) 15.556 2.710 ( -1.687 4.696 0.000) 4.990 2.710 ( 1.687 4.696 0.000) 4.990 2.997 ( -13.078 -4.168 0.000) 13.726 2.997 ( 13.078 -4.168 0.000) 13.726 3.274 ( -9.820 -3.400 0.000) 10.392 3.274 ( 9.820 -3.400 0.000) 10.392 3.868 ( -0.117 5.074 0.000) 5.075 3.868 ( 0.117 5.074 0.000) 5.075 4.109 ( -3.509 -4.657 0.000) 5.831 4.109 ( 3.509 -4.657 0.000) 5.831 4.532 ( -2.872 5.244 0.000) 5.979 4.532 ( 2.872 5.244 0.000) 5.979 4.819 ( -2.278 -3.173 0.000) 3.907 4.819 ( 2.278 -3.173 0.000) 3.907 5.663 ( -2.607 -26.355 0.000) 26.484 5.663 ( 2.607 -26.355 0.000) 26.484 6.165 ( -2.014 20.768 0.000) 20.865 6.165 ( 2.014 20.768 0.000) 20.865 7.050 ( -0.317 -4.303 0.000) 4.315 7.050 ( 0.317 -4.303 0.000) 4.315 7.363 ( -4.971 3.376 0.000) 6.009 7.363 ( 4.971 3.376 0.000) 6.009 8.213 ( -10.209 -16.795 0.000) 19.654 8.213 ( 10.209 -16.795 0.000) 19.654 10.385 ( -2.791 10.742 0.000) 11.098 10.385 ( 2.791 10.742 0.000) 11.098 12.205 ( -0.279 -61.360 0.000) 61.361 12.205 ( 0.279 -61.360 0.000) 61.361 15.200 ( -3.540 -2.438 0.000) 4.298 15.200 ( 3.540 -2.438 0.000) 4.298 17.868 ( -0.913 5.714 0.000) 5.787 17.868 ( 0.913 5.714 0.000) 5.787 ======================= Grid point 56 (23/56) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( -7.602 -7.602 0.000) 10.750 1.729 ( -2.522 -2.522 0.000) 3.567 1.912 ( -1.242 -1.242 0.000) 1.757 1.946 ( 9.773 9.773 0.000) 13.821 2.075 ( -0.632 -0.632 0.000) 0.894 2.201 ( 8.095 8.095 0.000) 11.448 2.259 ( 2.658 2.658 0.000) 3.759 2.298 ( 1.545 1.545 0.000) 2.185 2.349 ( 7.203 7.203 0.000) 10.186 2.633 ( 3.775 3.775 0.000) 5.339 2.716 ( 1.957 1.957 0.000) 2.768 2.849 ( 1.507 1.507 0.000) 2.131 2.853 ( -2.651 -2.651 0.000) 3.749 3.004 ( -10.035 -10.035 0.000) 14.192 3.401 ( -7.429 -7.429 0.000) 10.506 3.601 ( -1.862 -1.862 0.000) 2.633 3.708 ( 4.855 4.855 0.000) 6.866 3.884 ( 4.576 4.576 0.000) 6.472 3.973 ( 1.921 1.921 0.000) 2.717 4.109 ( -3.128 -3.128 0.000) 4.424 4.499 ( 3.232 3.232 0.000) 4.570 4.561 ( 3.779 3.779 0.000) 5.344 4.770 ( -2.129 -2.129 0.000) 3.012 4.959 ( -4.061 -4.061 0.000) 5.744 5.287 ( -8.981 -8.981 0.000) 12.702 5.420 ( -12.429 -12.429 0.000) 17.578 6.478 ( 10.446 10.446 0.000) 14.773 6.562 ( 5.954 5.954 0.000) 8.420 6.676 ( 8.684 8.684 0.000) 12.280 6.701 ( 6.825 6.825 0.000) 9.652 7.154 ( 6.192 6.192 0.000) 8.757 7.360 ( 6.508 6.508 0.000) 9.204 7.971 ( -10.810 -10.810 0.000) 15.287 8.485 ( -17.665 -17.665 0.000) 24.983 10.360 ( 8.602 8.602 0.000) 12.165 10.519 ( 3.997 3.997 0.000) 5.652 11.933 ( -39.429 -39.429 0.000) 55.761 11.939 ( -39.452 -39.452 0.000) 55.794 15.110 ( 0.139 0.139 0.000) 0.197 15.297 ( -4.588 -4.588 0.000) 6.489 17.923 ( 0.973 0.973 0.000) 1.376 17.966 ( -0.261 -0.261 0.000) 0.370 ======================= Grid point 57 (24/56) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( 13.465 -20.736 0.000) 24.724 1.718 ( 1.319 -5.729 0.000) 5.878 1.853 ( -3.740 -3.187 0.000) 4.914 1.954 ( -10.736 -10.164 0.000) 14.784 2.196 ( 13.576 -0.294 0.000) 13.580 2.282 ( 0.130 9.540 0.000) 9.541 2.284 ( 0.346 2.885 0.000) 2.905 2.348 ( 5.736 4.347 0.000) 7.197 2.607 ( -3.142 7.202 0.000) 7.857 2.609 ( 14.471 -3.614 0.000) 14.915 2.758 ( -9.321 -7.710 0.000) 12.097 2.788 ( 1.160 -1.550 0.000) 1.936 2.889 ( -2.468 4.298 0.000) 4.956 2.933 ( 10.043 2.624 0.000) 10.380 3.212 ( -10.266 -6.983 0.000) 12.416 3.461 ( -10.396 0.389 0.000) 10.403 3.848 ( 7.096 0.297 0.000) 7.102 3.946 ( 1.756 4.652 0.000) 4.973 4.021 ( 2.207 0.158 0.000) 2.213 4.066 ( -1.295 -3.206 0.000) 3.458 4.553 ( 2.691 3.624 0.000) 4.514 4.610 ( 1.272 2.168 0.000) 2.514 4.738 ( -0.692 -2.949 0.000) 3.030 4.854 ( -5.959 -3.355 0.000) 6.839 5.159 ( -3.880 -20.523 0.000) 20.886 5.226 ( -7.167 -21.570 0.000) 22.729 6.556 ( 1.268 18.776 0.000) 18.819 6.578 ( -0.203 17.461 0.000) 17.462 6.912 ( 9.826 0.268 0.000) 9.830 6.913 ( 9.979 -0.058 0.000) 9.979 7.285 ( 7.070 3.312 0.000) 7.807 7.466 ( 2.661 4.530 0.000) 5.253 7.818 ( -3.020 -13.812 0.000) 14.138 8.157 ( -15.405 -15.795 0.000) 22.064 10.490 ( 4.803 7.515 0.000) 8.918 10.565 ( 0.763 5.560 0.000) 5.612 11.308 ( -23.011 -48.664 0.000) 53.830 11.310 ( -23.232 -48.443 0.000) 53.726 15.123 ( 1.210 -0.706 0.000) 1.401 15.216 ( -3.577 -3.126 0.000) 4.750 17.920 ( -0.620 0.406 0.000) 0.741 17.941 ( -1.707 -0.236 0.000) 1.723 ======================= Grid point 58 (25/56) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( -16.532 -18.590 0.000) 24.878 1.667 ( 16.532 -18.590 0.000) 24.878 1.778 ( -3.169 -5.964 0.000) 6.753 1.778 ( 3.169 -5.964 0.000) 6.753 2.284 ( -0.124 5.821 0.000) 5.822 2.284 ( 0.124 5.821 0.000) 5.822 2.405 ( -3.741 -0.539 0.000) 3.780 2.405 ( 3.741 -0.539 0.000) 3.780 2.578 ( -3.764 -0.765 0.000) 3.841 2.578 ( 3.764 -0.765 0.000) 3.841 2.830 ( -2.754 4.604 0.000) 5.365 2.830 ( 2.754 4.604 0.000) 5.365 2.902 ( -12.528 -5.065 0.000) 13.513 2.902 ( 12.528 -5.065 0.000) 13.513 3.234 ( -11.545 0.263 0.000) 11.548 3.234 ( 11.545 0.263 0.000) 11.548 3.944 ( -2.343 2.395 0.000) 3.350 3.944 ( 2.343 2.395 0.000) 3.350 4.049 ( -0.826 -1.251 0.000) 1.500 4.049 ( 0.826 -1.251 0.000) 1.500 4.606 ( -1.961 2.412 0.000) 3.109 4.606 ( 1.961 2.412 0.000) 3.109 4.756 ( -3.061 -3.092 0.000) 4.351 4.756 ( 3.061 -3.092 0.000) 4.351 5.139 ( -1.758 -24.851 0.000) 24.913 5.139 ( 1.758 -24.851 0.000) 24.913 6.572 ( -0.468 18.841 0.000) 18.846 6.572 ( 0.468 18.841 0.000) 18.846 7.014 ( -0.087 -0.033 0.000) 0.093 7.014 ( 0.087 -0.033 0.000) 0.093 7.420 ( -6.022 2.262 0.000) 6.432 7.420 ( 6.022 2.262 0.000) 6.432 7.900 ( -10.068 -14.185 0.000) 17.394 7.900 ( 10.068 -14.185 0.000) 17.394 10.554 ( -1.820 6.501 0.000) 6.751 10.554 ( 1.820 6.501 0.000) 6.751 11.075 ( -0.017 -51.958 0.000) 51.958 11.075 ( 0.017 -51.958 0.000) 51.958 15.158 ( -2.378 -1.814 0.000) 2.991 15.158 ( 2.378 -1.814 0.000) 2.991 17.917 ( -0.521 -0.053 0.000) 0.524 17.917 ( 0.521 -0.053 0.000) 0.524 ======================= Grid point 70 (26/56) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( -0.728 -0.728 0.000) 1.030 1.643 ( -1.496 -1.496 0.000) 2.116 1.670 ( -17.892 -17.892 0.000) 25.303 1.761 ( -5.545 -5.545 0.000) 7.841 2.254 ( 5.472 5.472 0.000) 7.738 2.343 ( 3.403 3.403 0.000) 4.812 2.421 ( 2.317 2.317 0.000) 3.277 2.461 ( 3.244 3.244 0.000) 4.588 2.573 ( 3.962 3.962 0.000) 5.603 2.619 ( -4.604 -4.604 0.000) 6.511 2.671 ( -2.004 -2.004 0.000) 2.835 2.791 ( 3.770 3.770 0.000) 5.331 2.930 ( -0.534 -0.534 0.000) 0.755 2.974 ( -6.041 -6.041 0.000) 8.543 3.132 ( 5.092 5.092 0.000) 7.201 3.427 ( -4.496 -4.496 0.000) 6.358 3.874 ( 3.322 3.322 0.000) 4.698 3.994 ( 0.051 0.051 0.000) 0.071 4.040 ( 1.414 1.414 0.000) 1.999 4.047 ( 0.438 0.438 0.000) 0.619 4.608 ( 2.094 2.094 0.000) 2.961 4.634 ( 0.547 0.547 0.000) 0.773 4.693 ( -1.427 -1.427 0.000) 2.018 4.778 ( -3.962 -3.962 0.000) 5.604 4.838 ( -11.540 -11.540 0.000) 16.320 4.884 ( -12.664 -12.664 0.000) 17.909 6.811 ( 5.977 5.977 0.000) 8.453 6.816 ( 5.403 5.403 0.000) 7.642 6.965 ( 5.542 5.542 0.000) 7.837 6.965 ( 5.442 5.442 0.000) 7.696 7.355 ( 3.892 3.892 0.000) 5.504 7.559 ( 3.653 3.653 0.000) 5.167 7.592 ( -7.562 -7.562 0.000) 10.695 7.882 ( -11.894 -11.894 0.000) 16.821 10.531 ( -28.722 -28.722 0.000) 40.619 10.534 ( -28.825 -28.825 0.000) 40.765 10.601 ( 3.897 3.897 0.000) 5.511 10.638 ( 1.988 1.988 0.000) 2.812 15.118 ( 0.166 0.166 0.000) 0.235 15.164 ( -2.219 -2.219 0.000) 3.137 17.907 ( -1.140 -1.140 0.000) 1.613 17.916 ( -1.654 -1.654 0.000) 2.339 ======================= Grid point 71 (27/56) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( -17.637 -16.725 0.000) 24.307 1.300 ( 17.637 -16.725 0.000) 24.307 1.666 ( -3.485 -4.743 0.000) 5.885 1.666 ( 3.485 -4.743 0.000) 5.885 2.375 ( -5.908 -1.427 0.000) 6.078 2.375 ( 5.908 -1.427 0.000) 6.078 2.417 ( -3.866 7.290 0.000) 8.252 2.417 ( 3.866 7.290 0.000) 8.252 2.607 ( -3.084 2.334 0.000) 3.867 2.607 ( 3.084 2.334 0.000) 3.867 2.773 ( -11.327 -6.784 0.000) 13.203 2.773 ( 11.327 -6.784 0.000) 13.203 2.881 ( -3.821 0.032 0.000) 3.821 2.881 ( 3.821 0.032 0.000) 3.821 3.294 ( -8.468 4.585 0.000) 9.629 3.294 ( 8.468 4.585 0.000) 9.629 3.955 ( -3.740 -0.701 0.000) 3.805 3.955 ( 3.740 -0.701 0.000) 3.805 4.056 ( -0.002 1.295 0.000) 1.295 4.056 ( 0.002 1.295 0.000) 1.295 4.638 ( -0.645 0.881 0.000) 1.092 4.638 ( 0.645 0.881 0.000) 1.092 4.692 ( -2.104 -5.157 0.000) 5.570 4.692 ( 2.104 -5.157 0.000) 5.570 4.750 ( -1.009 -11.817 0.000) 11.860 4.750 ( 1.009 -11.817 0.000) 11.860 6.853 ( -0.018 8.823 0.000) 8.823 6.853 ( 0.018 8.823 0.000) 8.823 7.038 ( -0.002 2.495 0.000) 2.495 7.038 ( 0.002 2.495 0.000) 2.495 7.445 ( -5.527 0.080 0.000) 5.528 7.445 ( 5.527 0.080 0.000) 5.528 7.691 ( -7.810 -6.490 0.000) 10.155 7.691 ( 7.810 -6.490 0.000) 10.155 10.241 ( -0.116 -30.899 0.000) 30.899 10.241 ( 0.116 -30.899 0.000) 30.899 10.648 ( -0.943 2.921 0.000) 3.070 10.648 ( 0.943 2.921 0.000) 3.070 15.130 ( -1.168 -0.973 0.000) 1.520 15.130 ( 1.168 -0.973 0.000) 1.520 17.895 ( -0.238 -1.499 0.000) 1.518 17.895 ( 0.238 -1.499 0.000) 1.518 ======================= Grid point 90 (28/56) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( 0.000 0.000 0.000) 0.000 1.114 ( 0.000 0.000 0.000) 0.000 1.616 ( 0.000 0.000 0.000) 0.000 1.616 ( 0.000 0.000 0.000) 0.000 2.362 ( 0.000 0.000 0.000) 0.000 2.362 ( 0.000 0.000 0.000) 0.000 2.521 ( 0.000 0.000 0.000) 0.000 2.521 ( 0.000 0.000 0.000) 0.000 2.651 ( -0.000 -0.000 0.000) 0.000 2.651 ( 0.000 0.000 0.000) 0.000 2.656 ( 0.000 0.000 0.000) 0.000 2.656 ( 0.000 0.000 0.000) 0.000 2.877 ( 0.000 0.000 0.000) 0.000 2.877 ( 0.000 0.000 0.000) 0.000 3.350 ( 0.000 0.000 0.000) 0.000 3.350 ( 0.000 0.000 0.000) 0.000 3.944 ( 0.000 0.000 0.000) 0.000 3.944 ( 0.000 0.000 0.000) 0.000 4.073 ( 0.000 0.000 0.000) 0.000 4.073 ( 0.000 0.000 0.000) 0.000 4.570 ( 0.000 0.000 0.000) 0.000 4.570 ( 0.000 0.000 0.000) 0.000 4.663 ( -0.000 -0.000 0.000) 0.000 4.663 ( 0.000 0.000 0.000) 0.000 4.681 ( 0.000 0.000 0.000) 0.000 4.681 ( 0.000 0.000 0.000) 0.000 6.927 ( 0.000 0.000 0.000) 0.000 6.927 ( 0.000 0.000 0.000) 0.000 7.078 ( 0.000 0.000 0.000) 0.000 7.078 ( 0.000 0.000 0.000) 0.000 7.438 ( 0.000 0.000 0.000) 0.000 7.438 ( 0.000 0.000 0.000) 0.000 7.636 ( 0.000 0.000 0.000) 0.000 7.636 ( 0.000 0.000 0.000) 0.000 9.927 ( 0.000 0.000 0.000) 0.000 9.927 ( 0.000 0.000 0.000) 0.000 10.676 ( 0.000 0.000 0.000) 0.000 10.676 ( 0.000 0.000 0.000) 0.000 15.121 ( 0.000 0.000 0.000) 0.000 15.121 ( 0.000 0.000 0.000) 0.000 17.878 ( 0.000 0.000 0.000) 0.000 17.878 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 169 (29/56) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.448 ( 0.000 0.000 18.092) 18.092 0.448 ( -0.000 0.000 18.092) 18.092 0.671 ( 0.000 0.000 24.397) 24.397 0.937 ( 0.000 0.000 -13.018) 13.018 0.937 ( 0.000 0.000 -13.018) 13.018 1.717 ( 0.000 0.000 4.645) 4.645 1.717 ( -0.000 -0.000 4.645) 4.645 1.774 ( 0.000 0.000 -19.797) 19.797 1.801 ( -0.000 -0.000 -2.496) 2.496 1.801 ( 0.000 0.000 -2.496) 2.496 2.719 ( -0.000 0.000 4.094) 4.094 2.719 ( -0.000 0.000 4.094) 4.094 2.843 ( 0.000 0.000 9.587) 9.587 2.999 ( 0.000 -0.000 -5.119) 5.119 2.999 ( 0.000 0.000 -5.119) 5.119 3.464 ( -0.000 -0.000 1.145) 1.145 3.800 ( 0.000 0.000 5.909) 5.909 3.800 ( -0.000 0.000 5.909) 5.909 3.917 ( 0.000 0.000 2.731) 2.731 3.942 ( -0.000 0.000 -4.820) 4.820 3.942 ( 0.000 0.000 -4.820) 4.820 4.068 ( 0.000 0.000 -8.602) 8.602 4.437 ( 0.000 0.000 0.319) 0.319 4.437 ( -0.000 0.000 0.319) 0.319 4.660 ( 0.000 0.000 3.062) 3.062 4.809 ( 0.000 0.000 -0.528) 0.528 5.010 ( 0.000 -0.000 -0.009) 0.009 5.010 ( 0.000 0.000 -0.009) 0.009 6.165 ( -0.000 -0.000 0.023) 0.023 6.203 ( 0.000 0.000 -0.023) 0.023 7.225 ( 0.000 0.000 0.001) 0.001 7.225 ( 0.000 0.000 0.001) 0.001 7.229 ( 0.000 0.000 -0.001) 0.001 7.229 ( 0.000 0.000 -0.001) 0.001 11.125 ( 0.000 0.000 0.339) 0.339 11.173 ( 0.000 0.000 -0.325) 0.325 15.339 ( 0.000 0.000 0.002) 0.002 15.339 ( 0.000 -0.000 0.002) 0.002 15.348 ( 0.000 0.000 -0.002) 0.002 15.348 ( 0.000 -0.000 -0.002) 0.002 16.391 ( -0.000 0.000 -0.004) 0.004 18.075 ( 0.000 0.000 0.001) 0.001 ======================= Grid point 170 (30/56) ======================= q-point: ( 0.08 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 8.007 0.000 10.157) 12.933 0.727 ( 22.219 0.000 10.435) 24.547 0.923 ( 18.432 0.000 -5.744) 19.307 1.102 ( 15.233 0.000 -10.685) 18.606 1.255 ( 24.269 0.000 10.278) 26.356 1.727 ( 10.439 0.000 -11.582) 15.592 1.759 ( 4.121 0.000 4.449) 6.064 1.825 ( 0.526 0.000 2.985) 3.031 1.833 ( 3.201 0.000 -2.186) 3.877 1.935 ( 11.575 0.000 -6.439) 13.246 2.663 ( -8.358 0.000 7.061) 10.941 2.793 ( 7.156 0.000 3.757) 8.082 2.956 ( 10.715 0.000 -2.925) 11.107 3.040 ( 4.036 0.000 -4.832) 6.296 3.206 ( 11.720 0.000 -2.040) 11.896 3.452 ( -2.261 0.000 -1.460) 2.691 3.687 ( -5.768 0.000 -0.303) 5.776 3.795 ( -0.718 0.000 5.636) 5.682 3.909 ( -2.855 0.000 -2.043) 3.511 3.921 ( -2.156 0.000 -4.519) 5.007 4.092 ( 11.219 0.000 4.085) 11.939 4.248 ( 7.131 0.000 -4.863) 8.632 4.461 ( 2.709 0.000 0.207) 2.717 4.518 ( 3.752 0.000 0.836) 3.844 4.671 ( -4.890 0.000 -2.502) 5.493 4.784 ( 13.256 0.000 -0.977) 13.292 5.034 ( 2.371 0.000 -0.005) 2.371 5.140 ( 11.309 0.000 0.032) 11.309 6.230 ( 6.831 0.000 -0.255) 6.836 6.277 ( 7.813 0.000 0.031) 7.813 7.263 ( 3.740 0.000 0.001) 3.740 7.266 ( 3.741 0.000 -0.001) 3.741 7.567 ( 29.059 0.000 2.177) 29.140 8.096 ( 53.502 0.000 -27.787) 60.287 10.626 ( -36.695 0.000 18.680) 41.176 10.958 ( -19.279 0.000 -2.481) 19.438 15.228 ( -10.546 0.000 0.090) 10.546 15.344 ( 0.507 0.000 0.001) 0.507 15.353 ( 0.474 0.000 -0.001) 0.474 15.780 ( 24.977 0.000 -16.386) 29.872 16.340 ( -0.851 0.000 -1.399) 1.637 17.789 ( -17.210 0.000 14.444) 22.468 ======================= Grid point 171 (31/56) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 133 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( 19.053 0.000 -1.631) 19.123 1.175 ( 21.776 0.000 4.667) 22.270 1.185 ( 11.041 0.000 -7.698) 13.460 1.461 ( 19.888 0.000 -6.622) 20.962 1.738 ( 7.898 0.000 11.331) 13.812 1.860 ( 18.016 0.000 6.574) 19.178 1.860 ( 5.553 0.000 2.249) 5.991 1.931 ( 7.266 0.000 0.010) 7.266 2.049 ( 17.030 0.000 1.703) 17.115 2.183 ( 10.581 0.000 -8.714) 13.708 2.542 ( 0.012 0.000 -7.210) 7.210 2.977 ( 10.920 0.000 3.066) 11.343 3.122 ( 4.040 0.000 -0.327) 4.054 3.146 ( 6.486 0.000 -4.149) 7.700 3.262 ( -5.021 0.000 6.931) 8.558 3.444 ( 0.249 0.000 -3.119) 3.128 3.615 ( -1.293 0.000 -1.336) 1.859 3.760 ( -3.126 0.000 4.598) 5.560 3.855 ( -4.659 0.000 -3.518) 5.838 3.894 ( 3.970 0.000 -4.784) 6.217 4.272 ( 4.132 0.000 4.327) 5.983 4.409 ( 11.640 0.000 6.118) 13.150 4.431 ( -4.545 0.000 1.254) 4.715 4.552 ( 6.687 0.000 0.041) 6.687 4.798 ( 11.098 0.000 -9.532) 14.630 5.099 ( 4.100 0.000 0.001) 4.100 5.115 ( 19.263 0.000 0.067) 19.263 5.409 ( 15.450 0.000 0.005) 15.450 6.419 ( 11.847 0.000 -0.495) 11.857 6.502 ( 14.502 0.000 0.228) 14.504 7.366 ( 6.598 0.000 0.001) 6.598 7.370 ( 6.593 0.000 -0.001) 6.593 8.163 ( 28.526 0.000 1.451) 28.563 8.816 ( 21.701 0.000 -12.602) 25.095 9.977 ( -27.818 0.000 11.201) 29.989 10.528 ( -22.352 0.000 -1.900) 22.432 15.002 ( -11.314 0.000 0.408) 11.322 15.358 ( 0.928 0.000 -0.000) 0.928 15.366 ( 0.865 0.000 0.000) 0.865 15.848 ( -11.215 0.000 -4.503) 12.086 16.563 ( 17.048 0.000 -9.379) 19.458 17.560 ( -7.549 0.000 11.827) 14.031 ======================= Grid point 172 (32/56) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 20.922 0.000 -1.033) 20.947 1.419 ( 12.972 0.000 -3.366) 13.402 1.539 ( 14.856 0.000 1.227) 14.906 1.731 ( -0.947 0.000 9.488) 9.535 1.825 ( 14.259 0.000 -1.800) 14.372 1.988 ( 10.087 0.000 -0.911) 10.128 2.110 ( -2.718 0.000 -8.774) 9.185 2.129 ( 12.759 0.000 1.580) 12.856 2.284 ( 8.784 0.000 0.280) 8.788 2.459 ( 21.165 0.000 10.220) 23.504 2.714 ( 9.826 0.000 -8.390) 12.920 3.074 ( -4.506 0.000 -1.874) 4.880 3.191 ( 10.146 0.000 2.433) 10.433 3.213 ( 0.749 0.000 5.476) 5.527 3.278 ( 6.605 0.000 -3.404) 7.431 3.381 ( -5.849 0.000 -4.219) 7.212 3.630 ( 2.640 0.000 1.623) 3.099 3.669 ( -6.059 0.000 3.194) 6.849 3.736 ( -7.500 0.000 -2.262) 7.834 4.039 ( 8.024 0.000 -1.272) 8.124 4.285 ( -2.309 0.000 3.725) 4.383 4.399 ( 4.399 0.000 -3.139) 5.404 4.686 ( 12.543 0.000 6.083) 13.940 4.720 ( 10.136 0.000 -0.008) 10.136 4.975 ( 6.434 0.000 -6.708) 9.295 5.186 ( 4.485 0.000 0.002) 4.485 5.542 ( 23.639 0.000 -0.046) 23.639 5.738 ( 17.985 0.000 0.198) 17.986 6.669 ( 13.076 0.000 -0.551) 13.088 6.806 ( 15.373 0.000 0.441) 15.380 7.510 ( 7.763 0.000 0.001) 7.763 7.514 ( 7.739 0.000 -0.001) 7.739 8.608 ( 15.050 0.000 0.518) 15.059 9.060 ( 6.106 0.000 -0.033) 6.107 9.555 ( -15.052 0.000 0.054) 15.052 10.143 ( -15.794 0.000 -0.227) 15.796 14.812 ( -7.689 0.000 0.524) 7.707 15.379 ( 1.154 0.000 -0.002) 1.154 15.385 ( 1.068 0.000 0.002) 1.068 15.576 ( -14.942 0.000 -1.644) 15.032 16.826 ( 9.467 0.000 -5.525) 10.961 17.435 ( -6.010 0.000 6.195) 8.631 ======================= Grid point 173 (33/56) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 133 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( 18.573 0.000 4.292) 19.062 1.637 ( 5.979 0.000 3.705) 7.034 1.761 ( 8.283 0.000 0.129) 8.284 1.788 ( 9.739 0.000 0.410) 9.747 1.957 ( 2.603 0.000 -0.007) 2.603 2.009 ( -5.133 0.000 -12.401) 13.421 2.308 ( 18.917 0.000 -0.842) 18.936 2.410 ( 4.261 0.000 0.327) 4.273 2.413 ( 15.608 0.000 0.766) 15.627 2.678 ( -1.869 0.000 1.606) 2.464 2.832 ( 2.302 0.000 6.532) 6.926 2.984 ( -3.938 0.000 0.127) 3.940 3.275 ( 0.001 0.000 -1.786) 1.786 3.342 ( 3.478 0.000 0.862) 3.583 3.388 ( 13.235 0.000 -4.024) 13.833 3.393 ( 4.986 0.000 -1.677) 5.260 3.531 ( -7.813 0.000 1.807) 8.019 3.572 ( -7.829 0.000 -1.028) 7.897 3.677 ( 1.326 0.000 0.458) 1.403 4.102 ( -2.322 0.000 5.300) 5.786 4.324 ( 7.026 0.000 -0.850) 7.077 4.507 ( 5.532 0.000 -4.286) 6.998 4.879 ( 7.161 0.000 4.374) 8.391 4.930 ( 10.776 0.000 -0.007) 10.776 5.055 ( 1.997 0.000 -4.068) 4.532 5.263 ( 3.048 0.000 0.002) 3.048 5.994 ( 21.184 0.000 -0.211) 21.185 6.092 ( 17.140 0.000 0.331) 17.144 6.913 ( 11.383 0.000 -0.431) 11.391 7.068 ( 10.688 0.000 0.655) 10.708 7.657 ( 6.808 0.000 0.001) 6.808 7.659 ( 6.758 0.000 -0.001) 6.758 8.720 ( -1.103 0.000 3.760) 3.919 9.095 ( -5.324 0.000 -6.717) 8.571 9.431 ( 4.287 0.000 4.068) 5.909 9.926 ( -6.912 0.000 -0.811) 6.960 14.711 ( -2.454 0.000 0.372) 2.483 15.288 ( -14.136 0.000 -0.826) 14.160 15.402 ( 1.081 0.000 -0.002) 1.081 15.406 ( 0.977 0.000 0.002) 0.977 16.954 ( 4.303 0.000 -2.457) 4.954 17.311 ( -6.575 0.000 2.773) 7.136 ======================= Grid point 174 (34/56) ======================= q-point: ( 0.42 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.696 ( 2.835 0.000 1.402) 3.163 1.863 ( -4.489 0.000 -8.887) 9.956 1.885 ( 4.749 0.000 0.006) 4.749 1.934 ( 15.316 0.000 8.801) 17.665 1.979 ( -0.151 0.000 -0.001) 0.151 2.093 ( 12.451 0.000 -4.740) 13.323 2.461 ( 1.273 0.000 2.387) 2.705 2.613 ( -2.538 0.000 1.972) 3.214 2.670 ( 17.539 0.000 -0.226) 17.541 2.718 ( 14.951 0.000 0.236) 14.953 2.718 ( -8.533 0.000 3.912) 9.387 2.849 ( -10.525 0.000 -5.479) 11.866 3.260 ( -9.696 0.000 0.058) 9.696 3.306 ( -12.551 0.000 -0.124) 12.551 3.415 ( 10.222 0.000 1.084) 10.279 3.498 ( 3.295 0.000 0.104) 3.297 3.526 ( 1.070 0.000 -0.051) 1.071 3.631 ( 6.572 0.000 0.822) 6.624 3.687 ( 3.423 0.000 -2.612) 4.306 4.012 ( -6.200 0.000 4.537) 7.682 4.480 ( 7.573 0.000 -0.633) 7.599 4.591 ( 2.515 0.000 -4.072) 4.786 4.979 ( 3.463 0.000 2.401) 4.214 5.063 ( -0.934 0.000 -1.762) 1.995 5.123 ( 8.441 0.000 -0.003) 8.441 5.294 ( -0.144 0.000 0.001) 0.144 6.332 ( 12.501 0.000 -0.106) 12.501 6.369 ( 10.208 0.000 0.231) 10.211 7.104 ( 7.877 0.000 -0.111) 7.878 7.209 ( 3.570 0.000 0.683) 3.635 7.765 ( 3.966 0.000 0.001) 3.966 7.766 ( 3.895 0.000 -0.001) 3.895 8.694 ( 0.261 0.000 2.121) 2.137 8.917 ( -9.928 0.000 -3.098) 10.400 9.595 ( 9.043 0.000 1.707) 9.203 9.831 ( -3.891 0.000 -0.760) 3.964 14.718 ( 3.160 0.000 0.140) 3.163 15.030 ( -11.894 0.000 -0.397) 11.901 15.419 ( 0.680 0.000 -0.002) 0.680 15.422 ( 0.566 0.000 0.002) 0.566 17.019 ( 2.938 0.000 -0.860) 3.061 17.186 ( -5.947 0.000 1.034) 6.036 ======================= Grid point 175 (35/56) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 77 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.768 ( -4.464 0.000 -5.101) 6.779 1.768 ( 4.464 0.000 -5.101) 6.779 1.954 ( -2.376 0.000 -0.002) 2.376 1.954 ( 2.376 0.000 -0.002) 2.376 2.174 ( -6.901 0.000 7.016) 9.841 2.174 ( 6.901 0.000 7.016) 9.841 2.535 ( -7.357 0.000 0.579) 7.380 2.535 ( 7.357 0.000 0.579) 7.380 2.661 ( -5.633 0.000 -3.119) 6.439 2.661 ( 5.633 0.000 -3.119) 6.439 2.939 ( -1.274 0.000 -0.010) 1.274 2.939 ( 1.274 0.000 -0.010) 1.274 3.085 ( -1.073 0.000 0.014) 1.073 3.085 ( 1.073 0.000 0.014) 1.073 3.536 ( -0.556 0.000 -0.002) 0.556 3.536 ( 0.556 0.000 -0.002) 0.556 3.580 ( -6.137 0.000 -0.838) 6.194 3.580 ( 6.137 0.000 -0.838) 6.194 3.864 ( -8.928 0.000 2.765) 9.346 3.864 ( 8.928 0.000 2.765) 9.346 4.589 ( -2.956 0.000 -2.413) 3.816 4.589 ( 2.956 0.000 -2.413) 3.816 5.030 ( -2.120 0.000 0.410) 2.159 5.030 ( 2.120 0.000 0.410) 2.159 5.250 ( -4.386 0.000 -0.000) 4.386 5.250 ( 4.386 0.000 -0.000) 4.386 6.465 ( -0.851 0.000 0.058) 0.853 6.465 ( 0.851 0.000 0.058) 0.853 7.213 ( -2.950 0.000 0.349) 2.971 7.213 ( 2.950 0.000 0.349) 2.971 7.805 ( -0.040 0.000 0.000) 0.040 7.805 ( 0.040 0.000 0.000) 0.040 8.755 ( -5.975 0.000 -0.189) 5.978 8.755 ( 5.975 0.000 -0.189) 5.978 9.741 ( -5.751 0.000 0.107) 5.752 9.741 ( 5.751 0.000 0.107) 5.752 14.831 ( -8.185 0.000 -0.104) 8.186 14.831 ( 8.185 0.000 -0.104) 8.186 15.427 ( -0.059 0.000 -0.000) 0.059 15.427 ( 0.059 0.000 -0.000) 0.059 17.086 ( -4.148 0.000 0.066) 4.149 17.086 ( 4.148 0.000 0.066) 4.149 ======================= Grid point 183 (36/56) ======================= q-point: ( 0.08 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( 9.468 9.468 12.392) 18.244 0.683 ( 11.499 11.499 5.677) 17.224 1.074 ( 6.458 6.458 -11.886) 14.990 1.169 ( 10.792 10.792 -9.105) 17.772 1.553 ( 21.946 21.946 12.490) 33.455 1.762 ( 1.967 1.967 4.477) 5.270 1.822 ( 2.488 2.488 -1.069) 3.678 1.842 ( 1.792 1.792 -2.413) 3.499 1.876 ( 11.353 11.353 0.287) 16.058 2.041 ( 9.700 9.700 -9.374) 16.615 2.601 ( -4.609 -4.609 2.327) 6.921 2.728 ( -0.092 -0.092 4.453) 4.455 3.068 ( 3.149 3.149 -5.672) 7.211 3.078 ( 7.621 7.621 -0.187) 10.779 3.274 ( 2.922 2.922 3.080) 5.153 3.416 ( -1.537 -1.537 -5.246) 5.679 3.643 ( -2.748 -2.748 -0.889) 3.987 3.836 ( 1.674 1.674 5.947) 6.401 3.870 ( -1.605 -1.605 -3.805) 4.431 3.998 ( 2.830 2.830 -4.337) 5.902 4.085 ( 1.254 1.254 6.761) 6.990 4.203 ( 1.532 1.532 -1.629) 2.710 4.516 ( -4.192 -4.192 4.992) 7.751 4.560 ( 6.415 6.415 0.171) 9.074 4.672 ( 3.606 3.606 -6.261) 8.075 5.029 ( 18.796 18.796 -4.419) 26.946 5.117 ( 5.338 5.338 -0.001) 7.549 5.222 ( 9.433 9.433 0.076) 13.341 6.271 ( 5.122 5.122 0.022) 7.243 6.331 ( 6.221 6.221 -0.021) 8.799 7.135 ( -4.561 -4.561 0.017) 6.450 7.146 ( -4.241 -4.241 -0.017) 5.998 7.928 ( 26.074 26.074 1.879) 36.922 8.563 ( 30.710 30.710 -21.300) 48.372 10.350 ( -22.985 -22.985 16.846) 36.611 10.794 ( -15.152 -15.152 -2.467) 21.569 15.142 ( -10.247 -10.247 0.002) 14.491 15.150 ( -10.286 -10.286 -0.002) 14.547 15.285 ( -2.711 -2.711 0.069) 3.835 16.033 ( 3.570 3.570 -7.643) 9.160 16.438 ( 16.963 16.963 -9.351) 25.747 17.720 ( -4.689 -4.689 14.131) 15.610 ======================= Grid point 184 (37/56) ======================= q-point: ( 0.17 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( 16.637 10.779 1.015) 19.850 1.047 ( 20.942 -2.195 3.546) 21.353 1.294 ( 11.431 4.531 -3.129) 12.688 1.394 ( 16.448 -1.461 -8.854) 18.737 1.768 ( 0.243 1.043 7.997) 8.068 1.844 ( 5.696 -1.029 3.896) 6.977 1.911 ( 5.618 -1.095 -1.522) 5.923 2.060 ( 17.558 13.391 0.308) 22.084 2.129 ( 10.383 5.351 2.081) 11.864 2.243 ( 10.527 6.937 0.720) 12.628 2.591 ( 6.893 6.134 -9.256) 13.070 2.817 ( 7.788 -10.721 3.789) 13.782 3.158 ( 5.378 1.348 -4.926) 7.416 3.186 ( 1.522 2.587 -0.421) 3.031 3.227 ( -3.585 -2.249 4.155) 5.931 3.410 ( -2.034 -3.081 -2.197) 4.296 3.617 ( 0.433 0.993 -0.694) 1.287 3.827 ( -2.185 5.402 4.816) 7.559 3.882 ( -0.111 2.555 -3.171) 4.074 3.979 ( 0.791 7.683 -1.662) 7.901 4.141 ( 3.696 -7.091 0.112) 7.997 4.353 ( 4.788 -4.885 7.161) 9.903 4.432 ( 3.375 0.813 0.301) 3.485 4.650 ( 3.402 9.299 -0.396) 9.910 4.879 ( 15.367 2.414 -5.311) 16.437 5.221 ( 5.658 9.986 0.172) 11.479 5.352 ( 14.257 21.355 -1.953) 25.751 5.459 ( 13.402 5.969 0.002) 14.671 6.441 ( 11.522 2.368 -0.278) 11.766 6.532 ( 13.800 3.240 0.122) 14.176 7.140 ( 4.017 -16.745 -0.151) 17.221 7.146 ( 3.582 -15.798 0.019) 16.199 8.414 ( 21.117 17.857 0.342) 27.657 9.014 ( 14.708 14.680 -4.811) 21.330 9.901 ( -20.323 -6.724 5.084) 22.002 10.447 ( -18.299 -7.521 -0.861) 19.803 14.888 ( -14.155 -12.993 0.205) 19.215 14.986 ( -6.633 -25.755 -0.317) 26.598 15.262 ( -0.467 -6.766 0.044) 6.782 15.907 ( -10.769 -1.361 -1.429) 10.949 16.833 ( 17.752 22.209 -9.564) 29.998 17.649 ( -2.848 7.275 9.859) 12.579 ======================= Grid point 185 (38/56) ======================= q-point: ( 0.25 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( 18.840 7.574 -0.841) 20.322 1.426 ( 16.737 -0.807 -1.706) 16.843 1.522 ( 12.040 1.668 1.827) 12.292 1.746 ( 9.957 -1.412 4.293) 10.935 1.784 ( 8.550 -0.470 1.120) 8.636 1.956 ( 6.887 -1.874 0.655) 7.168 2.084 ( 11.695 -3.432 0.968) 12.227 2.125 ( -4.069 -0.163 -7.999) 8.975 2.288 ( 7.583 0.733 -0.095) 7.619 2.568 ( 14.360 6.909 5.205) 16.764 2.771 ( 6.835 5.294 -3.129) 9.194 2.967 ( 6.453 -10.718 0.976) 12.549 3.144 ( -2.883 -3.237 0.635) 4.381 3.238 ( 7.122 2.781 2.362) 8.003 3.295 ( 5.302 1.120 -3.756) 6.593 3.335 ( -2.473 -2.627 -3.783) 5.228 3.625 ( -2.202 0.231 -0.198) 2.222 3.756 ( -6.042 5.844 3.303) 9.031 3.805 ( -2.613 6.534 1.673) 7.233 4.092 ( 7.059 4.968 -0.868) 8.676 4.232 ( 4.027 -5.232 0.868) 6.659 4.315 ( -0.036 -4.101 -2.605) 4.858 4.665 ( 12.153 -0.907 4.371) 12.947 4.724 ( 4.414 5.062 -0.196) 6.719 5.167 ( 12.006 9.250 -4.439) 15.793 5.325 ( 4.415 12.383 0.161) 13.147 5.645 ( 16.940 11.822 -0.045) 20.658 5.744 ( 15.873 0.962 0.066) 15.902 6.687 ( 12.827 1.818 -0.425) 12.962 6.828 ( 14.989 2.315 0.335) 15.170 7.259 ( 7.673 -21.156 -0.013) 22.505 7.264 ( 7.808 -21.040 -0.164) 22.443 8.679 ( 4.761 2.692 2.380) 5.965 9.192 ( 4.643 10.241 -1.301) 11.319 9.602 ( -9.412 4.514 0.126) 10.439 10.142 ( -11.625 0.646 -0.467) 11.652 14.635 ( -11.190 -19.442 0.381) 22.435 14.854 ( -7.221 -36.565 -0.502) 37.274 15.258 ( 0.021 -8.372 0.017) 8.372 15.693 ( -10.273 0.908 -0.516) 10.326 17.092 ( 9.108 21.479 -5.053) 23.871 17.588 ( -3.719 12.646 5.327) 14.218 ======================= Grid point 186 (39/56) ======================= q-point: ( 0.33 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.638 ( 17.424 4.417 3.568) 18.326 1.682 ( 5.200 4.024 3.330) 7.370 1.728 ( 11.833 -1.458 -0.882) 11.955 1.835 ( 7.317 3.376 1.476) 8.193 1.950 ( 3.218 -1.066 -0.143) 3.393 2.023 ( -3.795 0.993 -10.699) 11.396 2.247 ( 19.032 -4.940 1.179) 19.698 2.361 ( 13.285 -3.679 1.309) 13.847 2.411 ( 6.911 -0.527 -1.453) 7.082 2.635 ( -2.985 -4.489 0.282) 5.399 2.844 ( -3.989 0.054 6.172) 7.349 2.983 ( -3.811 -0.437 -2.084) 4.365 3.205 ( 6.949 -10.784 -0.171) 12.830 3.291 ( 5.476 1.743 -1.341) 5.901 3.378 ( 4.179 2.055 -1.395) 4.861 3.487 ( -3.618 -1.820 0.151) 4.053 3.525 ( 5.624 5.719 -0.507) 8.037 3.591 ( -8.483 2.437 2.554) 9.188 3.823 ( 2.136 10.657 -0.418) 10.877 4.159 ( -1.016 5.379 3.954) 6.753 4.303 ( 5.972 -2.101 -0.853) 6.388 4.401 ( 5.724 -8.124 -5.276) 11.252 4.814 ( 5.135 -0.102 0.264) 5.143 4.862 ( 7.289 -1.558 3.108) 8.076 5.328 ( 5.003 15.117 -2.554) 16.127 5.386 ( 1.851 11.737 -0.037) 11.882 6.003 ( 17.985 1.039 -0.023) 18.015 6.064 ( 15.756 -2.989 0.262) 16.039 6.926 ( 11.275 1.369 -0.302) 11.362 7.082 ( 10.406 1.224 0.470) 10.488 7.415 ( 7.539 -21.062 -0.194) 22.372 7.427 ( 8.035 -20.088 0.153) 21.636 8.661 ( -3.416 -6.119 3.794) 7.969 9.133 ( -10.301 0.604 -6.415) 12.150 9.592 ( 7.058 14.351 4.516) 16.618 9.996 ( -4.197 7.244 -1.457) 8.498 14.461 ( -6.397 -26.945 0.316) 27.696 14.700 ( -8.362 -42.712 -0.449) 43.525 15.264 ( 0.652 -8.865 0.006) 8.888 15.520 ( -7.343 0.893 -0.186) 7.399 17.215 ( 4.008 20.841 -2.248) 21.342 17.501 ( -4.929 15.582 2.442) 16.524 ======================= Grid point 187 (40/56) ======================= q-point: ( 0.42 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.745 ( 2.958 4.544 1.165) 5.545 1.878 ( 2.474 0.366 -1.648) 2.995 1.900 ( -0.965 2.767 -6.209) 6.866 1.951 ( 11.639 1.317 6.078) 13.196 1.981 ( 2.741 0.380 1.343) 3.076 2.106 ( 11.354 1.214 -4.295) 12.200 2.459 ( 2.360 -0.714 0.669) 2.555 2.548 ( -0.898 -5.869 2.283) 6.362 2.622 ( 17.161 -4.105 2.146) 17.775 2.674 ( -2.183 -2.771 1.741) 3.934 2.721 ( 6.412 -0.917 0.471) 6.494 2.830 ( -8.657 -1.845 -4.697) 10.020 3.270 ( -11.487 -3.417 0.680) 12.004 3.280 ( -9.833 1.216 0.152) 9.909 3.368 ( 5.579 -7.312 0.228) 9.201 3.470 ( 3.808 2.527 -0.230) 4.576 3.514 ( 4.140 0.887 0.916) 4.332 3.677 ( 2.639 4.021 0.991) 4.911 3.888 ( 5.412 13.649 -1.536) 14.763 4.106 ( -3.834 8.548 2.941) 9.819 4.426 ( 5.552 -5.020 -0.894) 7.538 4.488 ( 2.737 -8.673 -4.474) 10.136 4.910 ( 4.378 -3.693 0.589) 5.758 4.960 ( 2.712 -2.218 2.098) 4.084 5.388 ( 1.537 15.041 -1.201) 15.167 5.404 ( 0.253 11.152 -0.251) 11.158 6.296 ( 10.947 -4.226 -0.030) 11.734 6.320 ( 9.446 -5.494 0.221) 10.930 7.120 ( 8.301 1.623 -0.023) 8.459 7.226 ( 4.144 1.428 0.518) 4.413 7.536 ( 4.489 -19.643 -0.122) 20.150 7.548 ( 3.951 -18.546 0.174) 18.963 8.629 ( 1.079 -7.027 1.686) 7.307 8.902 ( -11.546 -3.422 -2.401) 12.279 9.751 ( 7.607 13.827 1.655) 15.868 9.937 ( -2.620 10.141 -0.954) 10.517 14.388 ( -0.956 -34.447 0.137) 34.461 14.539 ( -7.543 -43.705 -0.273) 44.352 15.286 ( 1.598 -7.888 -0.001) 8.049 15.403 ( -4.719 -1.857 -0.059) 5.072 17.273 ( 2.459 20.118 -0.797) 20.283 17.405 ( -4.649 17.611 0.915) 18.237 ======================= Grid point 188 (41/56) ======================= q-point: (-0.50 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.813 ( -3.965 4.245 -4.640) 7.434 1.813 ( 3.965 4.245 -4.640) 7.434 1.952 ( -2.180 -0.120 -0.063) 2.184 1.952 ( 2.180 -0.120 -0.063) 2.184 2.184 ( -6.260 0.963 6.248) 8.897 2.184 ( 6.260 0.963 6.248) 8.897 2.523 ( -4.580 -1.814 0.008) 4.926 2.523 ( 4.580 -1.814 0.008) 4.926 2.611 ( -5.978 -3.846 -2.904) 7.679 2.611 ( 5.978 -3.846 -2.904) 7.679 2.928 ( -6.192 -1.527 1.071) 6.466 2.928 ( 6.192 -1.527 1.071) 6.466 3.073 ( -4.318 -1.040 0.170) 4.445 3.073 ( 4.318 -1.040 0.170) 4.445 3.459 ( -2.867 -4.795 0.348) 5.598 3.459 ( 2.867 -4.795 0.348) 5.598 3.640 ( -5.201 4.407 -0.369) 6.827 3.640 ( 5.201 4.407 -0.369) 6.827 4.010 ( -5.967 11.844 1.445) 13.341 4.010 ( 5.967 11.844 1.445) 13.341 4.500 ( -1.699 -7.745 -2.699) 8.376 4.500 ( 1.699 -7.745 -2.699) 8.376 4.971 ( -1.491 -3.711 1.229) 4.184 4.971 ( 1.491 -3.711 1.229) 4.184 5.403 ( -0.316 12.776 -0.528) 12.790 5.403 ( 0.316 12.776 -0.528) 12.790 6.411 ( -0.560 -6.195 0.084) 6.221 6.411 ( 0.560 -6.195 0.084) 6.221 7.236 ( -3.065 2.287 0.335) 3.839 7.236 ( 3.065 2.287 0.335) 3.839 7.583 ( -0.302 -18.889 0.008) 18.891 7.583 ( 0.302 -18.889 0.008) 18.891 8.713 ( -7.289 -5.645 -0.174) 9.221 8.713 ( 7.289 -5.645 -0.174) 9.221 9.870 ( -4.529 11.868 0.088) 12.703 9.870 ( 4.529 11.868 0.088) 12.703 14.421 ( -4.130 -40.519 -0.066) 40.729 14.421 ( 4.130 -40.519 -0.066) 40.729 15.329 ( -2.902 -5.340 -0.017) 6.078 15.329 ( 2.902 -5.340 -0.017) 6.078 17.326 ( -3.268 19.090 0.046) 19.368 17.326 ( 3.268 19.090 0.046) 19.368 ======================= Grid point 197 (42/56) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 121 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( 11.424 11.424 8.023) 18.038 1.250 ( 15.718 15.718 1.464) 22.277 1.390 ( 8.952 8.952 -9.888) 16.063 1.482 ( 7.919 7.919 -3.641) 11.776 1.792 ( 1.682 1.682 6.997) 7.391 1.822 ( 0.175 0.175 3.645) 3.654 1.905 ( 0.968 0.968 -2.667) 2.997 2.161 ( -1.528 -1.528 -4.378) 4.882 2.224 ( 5.275 5.275 -0.255) 7.465 2.497 ( 13.941 13.941 5.622) 20.502 2.685 ( -1.749 -1.749 5.681) 6.196 2.760 ( 8.934 8.934 -6.564) 14.238 3.177 ( -3.424 -3.424 -1.056) 4.956 3.213 ( 4.059 4.059 -6.656) 8.790 3.224 ( 3.978 3.978 2.232) 6.052 3.334 ( -4.255 -4.255 -1.747) 6.266 3.647 ( 0.603 0.603 -1.670) 1.876 3.914 ( 2.126 2.126 5.614) 6.368 3.927 ( 0.636 0.636 4.124) 4.221 4.068 ( 3.363 3.363 -1.425) 4.965 4.150 ( 4.586 4.586 -2.986) 7.140 4.254 ( -3.302 -3.302 2.630) 5.359 4.501 ( 7.306 7.306 1.308) 10.415 4.876 ( 4.902 4.902 -3.457) 7.747 4.926 ( 11.512 11.512 -0.031) 16.281 5.403 ( 8.529 8.529 0.015) 12.062 5.644 ( 10.997 10.997 0.275) 15.555 5.753 ( 16.400 16.400 -2.316) 23.308 6.527 ( 7.049 7.049 0.031) 9.969 6.642 ( 8.372 8.372 -0.022) 11.840 6.885 ( -7.415 -7.415 0.051) 10.486 6.911 ( -6.721 -6.721 -0.052) 9.506 8.665 ( 5.304 5.304 2.240) 7.829 9.257 ( 9.190 9.190 0.066) 12.997 9.766 ( -5.883 -5.883 -0.834) 8.362 10.286 ( -7.262 -7.262 -0.525) 10.284 14.513 ( -22.058 -22.058 0.004) 31.195 14.520 ( -22.087 -22.087 -0.004) 31.236 15.178 ( -2.314 -2.314 0.102) 3.274 15.803 ( -7.813 -7.813 -0.505) 11.061 17.240 ( 17.198 17.198 -6.620) 25.207 17.776 ( 4.713 4.713 6.516) 9.322 ======================= Grid point 198 (43/56) ======================= q-point: ( 0.25 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( 17.194 2.960 4.632) 18.051 1.515 ( 12.651 12.395 -2.746) 17.922 1.627 ( 9.121 7.559 -0.373) 11.852 1.701 ( 16.418 -0.270 -2.108) 16.555 1.825 ( 2.308 1.849 4.890) 5.714 1.900 ( 5.801 -4.493 3.899) 8.310 1.990 ( 9.979 -5.357 -2.796) 11.666 2.109 ( -2.567 -0.946 -5.732) 6.352 2.315 ( 4.018 1.785 0.537) 4.430 2.606 ( -2.438 -1.192 -2.732) 3.851 2.763 ( 8.765 -7.318 4.597) 12.309 2.901 ( 3.118 4.989 3.968) 7.096 3.078 ( -5.728 -3.593 -2.480) 7.202 3.272 ( 0.898 1.040 -1.577) 2.092 3.310 ( 5.848 3.220 -4.563) 8.086 3.404 ( 10.885 7.236 -0.116) 13.072 3.594 ( -5.397 -3.680 -1.487) 6.699 3.849 ( -8.508 3.169 6.016) 10.891 3.943 ( 1.687 5.138 3.088) 6.227 4.174 ( 4.333 0.842 -0.341) 4.428 4.205 ( 5.040 4.262 -2.599) 7.094 4.266 ( 2.452 -0.073 -1.216) 2.738 4.689 ( 9.898 3.759 2.224) 10.819 4.889 ( 0.025 9.493 -1.069) 9.553 5.255 ( 17.142 2.126 -1.543) 17.342 5.574 ( 8.337 9.490 0.241) 12.634 5.818 ( 6.849 8.762 -0.052) 11.122 5.965 ( 6.265 18.220 -0.882) 19.287 6.726 ( 12.539 -1.345 -0.269) 12.614 6.837 ( 8.072 -16.366 0.131) 18.249 6.853 ( 3.349 -14.143 -0.009) 14.534 6.914 ( 9.009 3.123 -0.017) 9.535 8.630 ( -6.630 -7.072 4.869) 10.848 9.294 ( -7.566 -2.975 -7.825) 11.283 9.746 ( 5.505 10.921 6.341) 13.776 10.198 ( -1.889 4.944 -2.409) 5.815 14.088 ( -21.037 -33.373 0.077) 39.450 14.114 ( -18.938 -37.565 -0.104) 42.069 15.152 ( -0.582 -2.937 0.065) 2.995 15.637 ( -8.511 -5.289 -0.258) 10.024 17.489 ( 8.555 16.948 -3.650) 19.333 17.822 ( 0.063 9.614 3.702) 10.302 ======================= Grid point 199 (44/56) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 218 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.689 ( 11.150 -1.325 1.597) 11.341 1.765 ( 12.509 7.911 1.339) 14.862 1.801 ( 8.320 6.012 -0.369) 10.271 1.901 ( 3.916 -3.734 0.045) 5.411 1.904 ( 6.855 2.655 1.054) 7.426 2.023 ( 0.368 -1.445 -4.210) 4.467 2.165 ( 16.277 -2.634 3.568) 16.870 2.287 ( 14.943 -3.944 -0.984) 15.486 2.389 ( 5.230 -2.509 -1.386) 5.964 2.522 ( -4.587 -4.482 -4.217) 7.675 2.828 ( -7.265 -0.939 6.025) 9.485 2.946 ( -7.730 -3.448 -4.513) 9.592 2.974 ( 11.031 -10.264 3.126) 15.389 3.364 ( 4.531 4.505 -1.182) 6.498 3.406 ( -9.065 -5.739 0.697) 10.751 3.441 ( 6.993 3.634 -1.787) 8.081 3.609 ( -3.470 2.427 4.158) 5.934 3.679 ( 1.280 5.842 -0.355) 5.991 3.982 ( 2.461 4.224 -0.800) 4.954 4.244 ( 3.681 -3.845 -0.919) 5.402 4.285 ( 1.528 6.776 0.957) 7.012 4.343 ( 4.964 3.307 -2.626) 6.517 4.840 ( 5.151 -0.469 2.157) 5.604 4.890 ( 0.150 5.537 -0.153) 5.541 5.540 ( 11.002 4.547 -1.586) 12.010 5.684 ( 2.594 17.218 0.104) 17.413 5.964 ( 8.484 -6.863 0.027) 10.912 6.058 ( 4.323 6.043 -0.004) 7.430 6.969 ( 10.268 2.453 0.030) 10.557 6.979 ( 8.128 -17.183 -0.016) 19.009 6.986 ( 10.192 -19.171 -0.356) 21.715 7.159 ( 11.991 1.592 0.385) 12.103 8.487 ( -6.415 -11.177 3.251) 13.291 9.043 ( -15.347 -9.566 -4.204) 18.566 9.905 ( 8.621 15.927 3.647) 18.474 10.185 ( -0.160 10.736 -2.161) 10.952 13.720 ( -16.058 -45.059 0.120) 47.835 13.772 ( -15.639 -49.832 -0.169) 52.228 15.154 ( 0.866 -3.036 0.028) 3.157 15.480 ( -7.367 -3.868 -0.136) 8.321 17.598 ( 3.223 16.318 -1.721) 16.722 17.790 ( -2.831 12.109 1.798) 12.564 ======================= Grid point 200 (45/56) ======================= q-point: ( 0.42 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.829 ( 4.390 2.168 0.075) 4.897 1.897 ( 2.999 1.321 1.118) 3.463 1.942 ( 1.309 -1.391 -1.825) 2.642 1.973 ( -0.061 3.018 -2.660) 4.023 2.027 ( 11.408 4.278 2.921) 12.529 2.136 ( 10.139 1.872 -2.425) 10.592 2.384 ( 0.555 -6.839 1.306) 6.985 2.432 ( 0.598 -5.209 -1.707) 5.514 2.539 ( 14.293 -4.775 4.073) 15.610 2.633 ( 5.114 -1.026 -0.841) 5.283 2.696 ( 0.657 -0.463 0.198) 0.828 2.787 ( -4.298 -1.971 -2.737) 5.464 3.160 ( -5.188 -6.492 1.933) 8.532 3.217 ( 2.560 -8.394 3.329) 9.386 3.312 ( -11.116 0.841 -0.150) 11.149 3.452 ( -2.875 -1.493 0.659) 3.306 3.621 ( 7.604 6.856 -1.889) 10.411 3.773 ( 1.879 5.267 1.233) 5.726 4.057 ( 5.406 1.471 -1.989) 5.945 4.266 ( -2.676 1.058 1.191) 3.114 4.331 ( 4.139 0.783 -1.802) 4.582 4.410 ( 1.482 3.930 -2.193) 4.739 4.892 ( 0.754 -0.141 1.010) 1.268 4.903 ( 0.942 -2.869 1.475) 3.361 5.677 ( 3.562 12.546 -1.023) 13.082 5.706 ( 0.430 19.323 -0.263) 19.330 6.115 ( 6.011 -16.385 0.181) 17.453 6.143 ( 3.801 -10.148 0.142) 10.837 7.136 ( 6.958 -13.463 -0.050) 15.155 7.149 ( 8.018 -10.261 0.127) 13.023 7.173 ( 7.608 -2.836 -0.180) 8.122 7.320 ( 3.731 1.253 0.576) 3.978 8.423 ( 0.595 -13.443 1.224) 13.512 8.748 ( -14.018 -11.943 -1.537) 18.480 10.051 ( 5.999 15.205 1.356) 16.401 10.176 ( -0.957 12.850 -1.027) 12.926 13.477 ( -8.285 -54.530 0.068) 55.156 13.517 ( -9.813 -57.466 -0.126) 58.298 15.187 ( 2.498 -3.005 0.001) 3.908 15.351 ( -5.818 -3.248 -0.067) 6.664 17.640 ( 1.504 15.380 -0.639) 15.467 17.727 ( -3.249 13.438 0.697) 13.843 ======================= Grid point 201 (46/56) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 127 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.893 ( -2.343 1.679 -1.959) 3.485 1.893 ( 2.343 1.679 -1.959) 3.485 1.966 ( -0.892 2.565 -1.113) 2.935 1.966 ( 0.892 2.565 -1.113) 2.935 2.208 ( -4.835 1.276 4.335) 6.618 2.208 ( 4.835 1.276 4.335) 6.618 2.414 ( -2.366 -8.134 -3.133) 9.032 2.414 ( 2.366 -8.134 -3.133) 9.032 2.592 ( -3.264 1.773 -0.847) 3.810 2.592 ( 3.264 1.773 -0.847) 3.810 2.871 ( -12.562 -4.129 3.902) 13.787 2.871 ( 12.562 -4.129 3.902) 13.787 3.043 ( -12.525 -2.271 -0.931) 12.763 3.043 ( 12.525 -2.271 -0.931) 12.763 3.372 ( -6.179 -4.068 1.164) 7.489 3.372 ( 6.179 -4.068 1.164) 7.489 3.743 ( -4.323 5.731 -0.688) 7.212 3.743 ( 4.323 5.731 -0.688) 7.212 4.176 ( -5.994 0.112 -0.086) 5.996 4.176 ( 5.994 0.112 -0.086) 5.996 4.400 ( -2.359 2.311 -2.066) 3.895 4.400 ( 2.359 2.311 -2.066) 3.895 4.905 ( -0.504 -3.248 1.363) 3.559 4.905 ( 0.504 -3.248 1.363) 3.559 5.709 ( -0.332 17.643 -0.553) 17.654 5.709 ( 0.332 17.643 -0.553) 17.654 6.180 ( -0.525 -17.611 0.156) 17.620 6.180 ( 0.525 -17.611 0.156) 17.620 7.219 ( -0.855 -13.206 -0.114) 13.234 7.219 ( 0.855 -13.206 -0.114) 13.234 7.304 ( -4.792 2.384 0.441) 5.370 7.304 ( 4.792 2.384 0.441) 5.370 8.518 ( -8.801 -13.648 -0.149) 16.240 8.518 ( 8.801 -13.648 -0.149) 16.240 10.139 ( -3.055 14.012 0.052) 14.341 10.139 ( 3.055 14.012 0.052) 14.341 13.406 ( -1.167 -59.166 -0.030) 59.177 13.406 ( 1.167 -59.166 -0.030) 59.177 15.253 ( -4.188 -3.032 -0.027) 5.171 15.253 ( 4.188 -3.032 -0.027) 5.171 17.673 ( -2.163 14.410 0.024) 14.571 17.673 ( 2.163 14.410 0.024) 14.571 ======================= Grid point 211 (47/56) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.492 ( 4.409 4.409 2.797) 6.835 1.668 ( 3.005 3.005 0.684) 4.304 1.777 ( 1.616 1.616 -0.057) 2.287 1.778 ( 6.569 6.569 -0.301) 9.295 1.845 ( 13.247 13.247 2.169) 18.859 1.936 ( 2.571 2.571 -6.686) 7.610 1.943 ( 5.867 5.867 5.314) 9.854 2.100 ( 0.353 0.353 -5.282) 5.305 2.346 ( 0.883 0.883 1.677) 2.091 2.624 ( -1.187 -1.187 -5.279) 5.539 2.665 ( 1.378 1.378 7.072) 7.335 2.910 ( -3.016 -3.016 4.535) 6.226 2.992 ( -5.238 -5.238 -3.925) 8.383 3.371 ( 7.287 7.287 -0.552) 10.321 3.387 ( 4.868 4.868 -6.795) 9.673 3.435 ( -6.956 -6.956 -0.063) 9.837 3.603 ( 6.594 6.594 4.181) 10.219 3.825 ( -5.922 -5.922 -0.246) 8.378 3.995 ( 1.978 1.978 5.100) 5.817 4.166 ( -0.788 -0.788 -0.605) 1.268 4.326 ( 7.650 7.650 -0.942) 10.860 4.328 ( 4.246 4.246 -1.929) 6.307 4.780 ( 4.114 4.114 1.521) 6.014 5.003 ( 1.156 1.156 -1.647) 2.321 5.339 ( 6.962 6.962 -0.067) 9.847 5.664 ( 1.952 1.952 0.027) 2.761 6.054 ( 10.389 10.389 -0.034) 14.693 6.287 ( 11.196 11.196 -0.790) 15.853 6.532 ( -4.905 -4.905 0.022) 6.937 6.600 ( -3.576 -3.576 -0.038) 5.057 6.886 ( 7.112 7.112 0.093) 10.058 7.051 ( 8.874 8.874 -0.065) 12.550 8.446 ( -10.717 -10.717 4.036) 15.684 9.105 ( -14.251 -14.251 -5.017) 20.768 9.983 ( 11.811 11.811 4.619) 17.330 10.302 ( 4.903 4.903 -2.796) 7.477 13.408 ( -33.943 -33.943 0.006) 48.002 13.414 ( -33.949 -33.949 -0.006) 48.011 15.119 ( -0.743 -0.743 0.052) 1.052 15.516 ( -6.585 -6.585 -0.160) 9.313 17.733 ( 8.139 8.139 -2.178) 11.715 17.943 ( 2.873 2.873 2.216) 4.628 ======================= Grid point 212 (48/56) ======================= q-point: ( 0.33 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( 6.367 -15.827 0.207) 17.061 1.797 ( 3.779 -4.252 -0.191) 5.692 1.857 ( 3.609 1.104 1.445) 4.042 1.910 ( 10.535 4.169 1.347) 11.409 1.981 ( 6.661 9.054 -0.472) 11.250 2.047 ( 4.084 4.186 -1.451) 6.026 2.164 ( 11.252 2.601 2.684) 11.857 2.228 ( 14.721 -0.782 -4.032) 15.284 2.342 ( -0.533 -1.652 2.128) 2.746 2.531 ( -4.814 4.367 -4.932) 8.159 2.815 ( 5.820 -3.126 5.008) 8.290 2.830 ( -0.512 -2.369 2.000) 3.142 2.884 ( -5.215 -2.253 -2.274) 6.119 3.257 ( -10.436 -8.726 2.140) 13.771 3.449 ( 0.216 3.672 -1.744) 4.071 3.500 ( 0.988 0.974 -2.135) 2.546 3.630 ( -1.413 0.183 0.079) 1.427 3.789 ( 4.797 5.251 -0.278) 7.118 4.030 ( 1.329 1.905 2.906) 3.720 4.160 ( 0.004 -4.476 -1.247) 4.646 4.398 ( 2.813 4.775 -0.989) 5.630 4.461 ( 5.543 6.593 -0.350) 8.621 4.824 ( 0.556 -1.471 1.367) 2.084 4.972 ( -3.224 1.776 -0.747) 3.756 5.479 ( 6.481 -8.916 -0.304) 11.026 5.690 ( 0.844 -13.556 0.094) 13.583 6.131 ( -0.139 20.552 -0.192) 20.553 6.279 ( -4.428 15.632 -0.150) 16.247 6.712 ( 14.689 -8.107 -0.152) 16.778 6.722 ( 12.320 -7.444 -0.018) 14.394 7.048 ( 9.018 4.840 0.100) 10.235 7.239 ( 9.550 5.414 0.019) 10.978 8.244 ( -9.074 -13.079 2.367) 16.094 8.789 ( -17.065 -15.522 -2.359) 23.189 10.184 ( 8.480 12.173 2.307) 15.014 10.376 ( 2.568 8.298 -1.800) 8.871 12.800 ( -27.792 -46.947 0.014) 54.557 12.802 ( -27.287 -48.000 -0.024) 55.214 15.118 ( 0.665 -0.987 0.025) 1.190 15.391 ( -6.075 -4.938 -0.097) 7.829 17.830 ( 2.377 7.426 -1.104) 7.875 17.951 ( -1.471 4.374 1.139) 4.754 ======================= Grid point 213 (49/56) ======================= q-point: ( 0.42 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( 11.341 -15.398 0.044) 19.124 1.839 ( 1.741 -5.848 -0.016) 6.102 1.889 ( 0.388 -2.035 -0.598) 2.156 2.029 ( -0.298 1.889 0.843) 2.090 2.125 ( 8.219 5.020 -1.128) 9.696 2.193 ( 8.662 3.469 -1.415) 9.437 2.279 ( -2.345 -3.131 1.869) 4.336 2.384 ( -1.051 2.238 -0.286) 2.489 2.443 ( 12.146 -3.324 2.839) 12.908 2.593 ( 11.368 -2.751 -6.304) 13.287 2.749 ( -2.620 4.602 1.327) 5.459 2.782 ( -1.616 1.978 -1.115) 2.787 3.034 ( -9.652 -7.089 3.875) 12.587 3.054 ( 9.566 -6.926 4.978) 12.817 3.283 ( -13.069 -3.840 -2.094) 13.782 3.447 ( -4.741 0.902 0.079) 4.827 3.736 ( 7.108 4.143 -3.052) 8.775 3.868 ( 1.893 4.118 0.766) 4.597 4.052 ( 1.372 0.449 0.364) 1.489 4.149 ( -1.682 -6.819 -1.236) 7.131 4.450 ( 3.040 5.727 -0.573) 6.509 4.532 ( 1.494 5.752 -0.598) 5.973 4.823 ( -0.047 -3.994 1.306) 4.203 4.899 ( -3.889 -0.807 0.197) 3.976 5.588 ( 4.650 -20.465 -0.247) 20.988 5.694 ( -0.604 -24.589 0.069) 24.596 6.133 ( 0.869 22.848 -0.184) 22.866 6.210 ( -2.755 17.304 -0.073) 17.522 6.950 ( 9.274 -4.924 -0.019) 10.501 6.958 ( 9.282 -5.139 -0.050) 10.610 7.226 ( 8.751 3.166 0.185) 9.308 7.384 ( 3.995 4.005 0.238) 5.662 8.128 ( -1.524 -15.864 0.906) 15.963 8.464 ( -15.454 -16.140 -0.978) 22.367 10.316 ( 5.044 11.490 0.923) 12.582 10.403 ( 0.222 9.874 -0.798) 9.909 12.362 ( -15.903 -57.107 0.014) 59.280 12.369 ( -15.994 -57.979 -0.038) 60.145 15.145 ( 2.072 -1.541 0.002) 2.582 15.282 ( -4.905 -3.576 -0.052) 6.070 17.852 ( 0.554 6.506 -0.434) 6.544 17.908 ( -2.452 5.107 0.461) 5.684 ======================= Grid point 214 (50/56) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( -0.892 -3.296 -0.328) 3.430 1.869 ( 0.892 -3.296 -0.328) 3.430 1.955 ( -7.179 -8.244 -0.115) 10.932 1.955 ( 7.179 -8.244 -0.115) 10.932 2.232 ( -2.148 1.874 2.807) 4.001 2.232 ( 2.148 1.874 2.807) 4.001 2.317 ( -3.873 0.854 -4.542) 6.030 2.317 ( 3.873 0.854 -4.542) 6.030 2.638 ( -5.720 1.351 -1.197) 5.998 2.638 ( 5.720 1.351 -1.197) 5.998 2.789 ( -11.489 -3.156 5.199) 13.000 2.789 ( 11.489 -3.156 5.199) 13.000 2.985 ( -14.441 -2.881 -1.781) 14.833 2.985 ( 14.441 -2.881 -1.781) 14.833 3.296 ( -10.173 -3.744 1.621) 10.960 3.296 ( 10.173 -3.744 1.621) 10.960 3.847 ( -3.744 4.366 -1.244) 5.884 3.847 ( 3.744 4.366 -1.244) 5.884 4.096 ( -3.010 -3.931 -0.698) 5.000 4.096 ( 3.010 -3.931 -0.698) 5.000 4.516 ( -2.886 5.770 -0.833) 6.505 4.516 ( 2.886 5.770 -0.833) 6.505 4.839 ( -1.896 -3.497 1.056) 4.116 4.839 ( 1.896 -3.497 1.056) 4.116 5.661 ( -2.762 -26.152 -0.073) 26.297 5.661 ( 2.762 -26.152 -0.073) 26.297 6.163 ( -2.075 20.713 -0.108) 20.817 6.163 ( 2.075 20.713 -0.108) 20.817 7.049 ( -0.308 -4.269 -0.021) 4.280 7.049 ( 0.308 -4.269 -0.021) 4.280 7.369 ( -5.050 3.311 0.326) 6.047 7.369 ( 5.050 3.311 0.326) 6.047 8.211 ( -9.493 -16.790 -0.136) 19.289 8.211 ( 9.493 -16.790 -0.136) 19.289 10.385 ( -2.154 10.721 0.024) 10.935 10.385 ( 2.154 10.721 0.024) 10.935 12.205 ( -0.250 -61.352 -0.015) 61.352 12.205 ( 0.250 -61.352 -0.015) 61.352 15.200 ( -3.516 -2.431 -0.021) 4.275 15.200 ( 3.516 -2.431 -0.021) 4.275 17.869 ( -1.358 5.706 0.012) 5.865 17.869 ( 1.358 5.706 0.012) 5.865 ======================= Grid point 225 (51/56) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 121 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( -7.602 -7.602 0.002) 10.751 1.726 ( -2.310 -2.310 -0.144) 3.270 1.898 ( -0.536 -0.536 -0.670) 1.011 2.014 ( 8.938 8.938 6.014) 13.998 2.070 ( -1.211 -1.211 -0.303) 1.740 2.191 ( 7.806 7.806 -9.650) 14.663 2.256 ( 5.887 5.887 1.858) 8.530 2.264 ( 3.633 3.633 0.364) 5.150 2.325 ( 2.694 2.694 3.504) 5.176 2.625 ( 0.847 0.847 -5.794) 5.916 2.770 ( 3.390 3.390 6.515) 8.088 2.810 ( 0.122 0.122 -0.440) 0.473 2.876 ( -0.067 -0.067 -0.332) 0.345 3.075 ( -9.661 -9.661 3.726) 14.162 3.381 ( -8.555 -8.555 -1.379) 12.177 3.590 ( 5.266 5.266 -5.836) 9.462 3.612 ( -1.156 -1.156 0.862) 1.848 3.880 ( 3.838 3.838 -0.172) 5.430 4.067 ( 1.662 1.662 4.359) 4.952 4.084 ( -2.736 -2.736 -1.450) 4.133 4.478 ( 3.446 3.446 -1.260) 5.033 4.565 ( 3.821 3.821 0.106) 5.405 4.783 ( -2.353 -2.353 0.940) 3.457 4.950 ( -3.646 -3.646 -0.605) 5.192 5.287 ( -8.978 -8.978 -0.040) 12.697 5.420 ( -12.426 -12.426 0.033) 17.574 6.474 ( 10.468 10.468 -0.190) 14.805 6.562 ( 5.972 5.972 0.029) 8.446 6.675 ( 8.826 8.826 -0.073) 12.483 6.700 ( 6.809 6.809 -0.051) 9.629 7.157 ( 6.213 6.213 0.136) 8.788 7.359 ( 6.493 6.493 -0.094) 9.184 7.997 ( -11.511 -11.511 1.498) 16.347 8.464 ( -16.950 -16.950 -1.247) 24.003 10.380 ( 7.904 7.904 1.250) 11.247 10.502 ( 4.513 4.513 -1.108) 6.478 11.933 ( -39.431 -39.431 0.003) 55.764 11.939 ( -39.450 -39.450 -0.003) 55.791 15.110 ( 0.128 0.128 0.014) 0.182 15.296 ( -4.559 -4.559 -0.062) 6.448 17.910 ( 1.470 1.470 -0.598) 2.164 17.980 ( -0.769 -0.769 0.617) 1.250 ======================= Grid point 226 (52/56) ======================= q-point: ( 0.42 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( 13.426 -20.706 -0.011) 24.678 1.717 ( 1.333 -5.701 -0.044) 5.855 1.851 ( -3.580 -3.200 -0.106) 4.803 1.951 ( -10.580 -10.082 -0.168) 14.616 2.205 ( 8.564 3.611 1.431) 9.404 2.283 ( 2.374 6.284 -1.635) 6.914 2.296 ( 2.081 3.919 0.978) 4.544 2.397 ( 7.904 1.002 2.864) 8.466 2.493 ( 7.952 2.127 -1.499) 8.367 2.567 ( -1.453 2.230 -4.768) 5.460 2.826 ( 1.097 1.981 1.892) 2.951 2.837 ( -4.115 0.909 -1.734) 4.557 2.894 ( -6.263 -4.359 4.653) 8.937 2.968 ( 11.835 -1.376 2.755) 12.229 3.187 ( -10.255 -5.206 -2.300) 11.729 3.466 ( -10.297 0.263 0.526) 10.314 3.761 ( 8.281 -1.144 -3.878) 9.216 3.927 ( 0.549 1.765 -1.575) 2.428 4.060 ( 0.155 -1.089 -0.156) 1.111 4.086 ( 0.128 2.223 2.904) 3.659 4.539 ( 3.030 3.561 -0.783) 4.740 4.611 ( 0.860 2.395 -0.070) 2.546 4.751 ( -0.556 -3.192 0.834) 3.346 4.856 ( -5.255 -3.332 0.064) 6.223 5.158 ( -3.864 -20.467 -0.051) 20.829 5.227 ( -7.190 -21.588 0.029) 22.754 6.554 ( 1.331 18.848 -0.129) 18.895 6.578 ( -0.233 17.537 0.007) 17.539 6.911 ( 9.864 0.226 -0.041) 9.867 6.913 ( 9.977 -0.035 0.001) 9.977 7.289 ( 7.144 3.293 0.185) 7.869 7.467 ( 2.967 4.385 0.036) 5.294 7.829 ( -3.868 -14.010 0.649) 14.548 8.146 ( -14.974 -15.521 -0.598) 21.575 10.498 ( 4.328 7.239 0.529) 8.451 10.557 ( 1.196 5.783 -0.497) 5.926 11.308 ( -23.021 -48.652 -0.007) 53.824 11.310 ( -23.235 -48.445 -0.001) 53.729 15.123 ( 1.198 -0.707 0.001) 1.391 15.216 ( -3.555 -3.110 -0.034) 4.723 17.915 ( -0.299 0.590 -0.247) 0.706 17.947 ( -2.032 -0.430 0.260) 2.093 ======================= Grid point 227 (53/56) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 127 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.666 ( -16.459 -18.534 -0.079) 24.787 1.666 ( 16.459 -18.534 -0.079) 24.787 1.777 ( -3.148 -5.877 -0.051) 6.668 1.777 ( 3.148 -5.877 -0.051) 6.668 2.291 ( -1.235 3.714 0.245) 3.921 2.291 ( 1.235 3.714 0.245) 3.921 2.391 ( -5.988 4.417 -0.135) 7.442 2.391 ( 5.988 4.417 -0.135) 7.442 2.620 ( -6.102 -1.109 0.938) 6.273 2.620 ( 6.102 -1.109 0.938) 6.273 2.745 ( -3.423 -3.142 -1.309) 4.828 2.745 ( 3.423 -3.142 -1.309) 4.828 2.978 ( -8.557 2.086 1.202) 8.890 2.978 ( 8.557 2.086 1.202) 8.890 3.232 ( -12.694 -2.050 0.611) 12.873 3.232 ( 12.694 -2.050 0.611) 12.873 3.890 ( -4.423 -0.088 -2.819) 5.246 3.890 ( 4.423 -0.088 -2.819) 5.246 4.075 ( -0.964 1.614 1.187) 2.224 4.075 ( 0.964 1.614 1.187) 2.224 4.597 ( -2.307 2.720 -0.476) 3.598 4.597 ( 2.307 2.720 -0.476) 3.598 4.770 ( -2.808 -3.381 0.762) 4.461 4.770 ( 2.808 -3.381 0.762) 4.461 5.139 ( -1.803 -24.846 -0.013) 24.911 5.139 ( 1.803 -24.846 -0.013) 24.911 6.571 ( -0.543 18.914 -0.052) 18.922 6.571 ( 0.543 18.914 -0.052) 18.922 7.013 ( -0.125 -0.048 -0.010) 0.134 7.013 ( 0.125 -0.048 -0.010) 0.134 7.425 ( -6.039 2.219 0.267) 6.439 7.425 ( 6.039 2.219 0.267) 6.439 7.898 ( -9.623 -14.198 -0.142) 17.152 7.898 ( 9.623 -14.198 -0.142) 17.152 10.554 ( -1.433 6.494 0.008) 6.651 10.554 ( 1.433 6.494 0.008) 6.651 11.075 ( -0.025 -51.960 -0.010) 51.960 11.075 ( 0.025 -51.960 -0.010) 51.960 15.158 ( -2.363 -1.807 -0.013) 2.974 15.158 ( 2.363 -1.807 -0.013) 2.974 17.917 ( -0.778 -0.058 0.005) 0.780 17.917 ( 0.778 -0.058 0.005) 0.780 ======================= Grid point 239 (54/56) ======================= q-point: ( 0.42 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( -0.709 -0.709 0.031) 1.003 1.643 ( -1.488 -1.488 -0.028) 2.104 1.669 ( -17.806 -17.806 -0.045) 25.182 1.760 ( -5.473 -5.473 -0.066) 7.740 2.291 ( 4.783 4.783 2.894) 7.358 2.352 ( 2.305 2.305 1.438) 3.562 2.410 ( 2.671 2.671 -2.537) 4.550 2.459 ( 5.269 5.269 -6.049) 9.598 2.515 ( 3.688 3.688 4.789) 7.080 2.603 ( -0.584 -0.584 -0.076) 0.829 2.751 ( -5.140 -5.140 3.847) 8.225 2.801 ( -5.163 -5.163 -5.279) 9.010 2.899 ( 2.880 2.880 4.989) 6.440 3.053 ( 6.063 6.063 0.353) 8.581 3.101 ( -1.737 -1.737 -0.947) 2.633 3.410 ( -6.333 -6.333 -0.467) 8.969 3.774 ( 3.718 3.718 -4.581) 6.974 3.930 ( -1.492 -1.492 -3.007) 3.673 4.084 ( 2.364 2.364 1.373) 3.615 4.123 ( 1.131 1.131 3.503) 3.850 4.595 ( 2.278 2.278 -0.757) 3.309 4.636 ( 0.487 0.487 0.013) 0.689 4.705 ( -1.320 -1.320 0.738) 2.007 4.783 ( -3.842 -3.842 0.235) 5.438 4.837 ( -11.524 -11.524 -0.024) 16.298 4.884 ( -12.726 -12.726 -0.003) 17.998 6.811 ( 6.074 6.074 -0.021) 8.590 6.817 ( 5.424 5.424 0.079) 7.671 6.963 ( 5.424 5.424 -0.095) 7.671 6.964 ( 5.490 5.490 -0.034) 7.764 7.358 ( 3.906 3.906 0.177) 5.527 7.557 ( 3.643 3.643 -0.124) 5.154 7.600 ( -7.817 -7.817 0.466) 11.065 7.877 ( -11.705 -11.705 -0.333) 16.557 10.531 ( -28.723 -28.723 -0.001) 40.620 10.534 ( -28.825 -28.825 0.000) 40.764 10.604 ( 3.688 3.688 0.228) 5.221 10.634 ( 2.181 2.181 -0.234) 3.094 15.117 ( 0.163 0.163 -0.001) 0.230 15.163 ( -2.206 -2.206 -0.018) 3.120 17.904 ( -1.008 -1.008 -0.107) 1.430 17.919 ( -1.790 -1.790 0.112) 2.534 ======================= Grid point 240 (55/56) ======================= q-point: (-0.50 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( -17.601 -16.652 0.017) 24.230 1.300 ( 17.601 -16.652 0.017) 24.230 1.666 ( -3.476 -4.742 -0.023) 5.880 1.666 ( 3.476 -4.742 -0.023) 5.880 2.361 ( -1.917 2.648 -0.455) 3.300 2.361 ( 1.917 2.648 -0.455) 3.300 2.459 ( -3.896 3.416 2.357) 5.692 2.459 ( 3.896 3.416 2.357) 5.692 2.643 ( -5.378 1.564 2.084) 5.976 2.643 ( 5.378 1.564 2.084) 5.976 2.661 ( -7.446 -3.724 -4.543) 9.484 2.661 ( 7.446 -3.724 -4.543) 9.484 2.991 ( -5.366 -1.480 4.115) 6.922 2.991 ( 5.366 -1.480 4.115) 6.922 3.250 ( -9.255 3.334 -2.387) 10.122 3.250 ( 9.255 3.334 -2.387) 10.122 3.869 ( -4.624 -1.422 -3.835) 6.173 3.869 ( 4.624 -1.422 -3.835) 6.173 4.123 ( -1.178 2.374 2.648) 3.747 4.123 ( 1.178 2.374 2.648) 3.747 4.633 ( -1.341 0.923 -0.326) 1.660 4.633 ( 1.341 0.922 -0.326) 1.660 4.700 ( -1.411 -5.509 0.517) 5.710 4.700 ( 1.411 -5.509 0.517) 5.710 4.750 ( -0.791 -11.578 0.027) 11.605 4.750 ( 0.791 -11.578 0.027) 11.605 6.854 ( -0.069 8.927 0.046) 8.928 6.854 ( 0.069 8.927 0.046) 8.928 7.037 ( -0.034 2.410 -0.068) 2.411 7.037 ( 0.034 2.410 -0.068) 2.411 7.449 ( -5.608 0.041 0.230) 5.613 7.449 ( 5.608 0.041 0.230) 5.613 7.689 ( -7.677 -6.485 -0.155) 10.050 7.689 ( 7.677 -6.485 -0.155) 10.050 10.241 ( -0.117 -30.903 0.001) 30.903 10.241 ( 0.117 -30.903 0.001) 30.903 10.648 ( -0.763 2.922 -0.008) 3.020 10.648 ( 0.763 2.922 -0.008) 3.020 15.130 ( -1.160 -0.969 -0.007) 1.512 15.130 ( 1.160 -0.969 -0.007) 1.512 17.895 ( -0.349 -1.501 0.002) 1.541 17.895 ( 0.349 -1.501 0.002) 1.541 ======================= Grid point 259 (56/56) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( 0.000 0.000 0.055) 0.055 1.115 ( 0.000 0.000 0.055) 0.055 1.616 ( 0.000 0.000 -0.022) 0.022 1.616 ( 0.000 0.000 -0.022) 0.022 2.384 ( 0.000 0.000 1.604) 1.604 2.384 ( 0.000 0.000 1.604) 1.604 2.536 ( -0.000 -0.000 0.695) 0.695 2.536 ( 0.000 0.000 0.695) 0.695 2.566 ( 0.000 0.000 -4.269) 4.269 2.566 ( 0.000 0.000 -4.269) 4.269 2.686 ( -0.000 -0.000 2.022) 2.022 2.686 ( 0.000 0.000 2.022) 2.022 2.965 ( 0.000 0.000 4.167) 4.167 2.965 ( 0.000 0.000 4.167) 4.167 3.295 ( 0.000 0.000 -3.239) 3.239 3.295 ( 0.000 0.000 -3.239) 3.239 3.852 ( 0.000 0.000 -4.028) 4.028 3.852 ( 0.000 0.000 -4.028) 4.028 4.149 ( -0.000 -0.000 3.096) 3.096 4.149 ( 0.000 0.000 3.096) 3.096 4.570 ( 0.000 0.000 -0.000) 0.000 4.570 ( 0.000 0.000 0.000) 0.000 4.670 ( 0.000 0.000 -0.613) 0.613 4.670 ( 0.000 0.000 -0.613) 0.613 4.678 ( 0.000 0.000 0.777) 0.777 4.678 ( 0.000 0.000 0.777) 0.777 6.929 ( 0.000 0.000 0.104) 0.104 6.929 ( 0.000 0.000 0.104) 0.104 7.076 ( 0.000 0.000 -0.117) 0.117 7.076 ( 0.000 0.000 -0.117) 0.117 7.441 ( 0.000 0.000 0.193) 0.193 7.441 ( 0.000 0.000 0.193) 0.193 7.634 ( 0.000 0.000 -0.136) 0.136 7.634 ( 0.000 0.000 -0.136) 0.136 9.927 ( 0.000 0.000 -0.000) 0.000 9.927 ( 0.000 0.000 0.000) 0.000 10.676 ( 0.000 0.000 -0.009) 0.009 10.676 ( 0.000 0.000 -0.009) 0.009 15.121 ( 0.000 0.000 -0.005) 0.005 15.121 ( 0.000 0.000 -0.005) 0.005 17.878 ( 0.000 0.000 0.001) 0.001 17.878 ( 0.000 0.000 0.001) 0.001 =================== 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 3/18144 10.0 455.877 455.877 182.504 0.000 0.000 0.000 3/18144 20.0 69.847 69.847 23.532 0.000 0.000 0.000 3/18144 30.0 31.983 31.983 8.987 0.000 0.000 0.000 3/18144 40.0 20.424 20.424 5.295 0.000 0.000 0.000 3/18144 50.0 15.016 15.016 3.728 -0.000 -0.000 0.000 3/18144 60.0 11.930 11.930 2.876 -0.000 -0.000 0.000 3/18144 70.0 9.948 9.948 2.344 -0.000 -0.000 0.000 3/18144 80.0 8.568 8.568 1.979 -0.000 -0.000 0.000 3/18144 90.0 7.552 7.552 1.715 -0.000 -0.000 0.000 3/18144 100.0 6.769 6.769 1.514 -0.000 -0.000 0.000 3/18144 110.0 6.146 6.146 1.356 -0.000 -0.000 0.000 3/18144 120.0 5.637 5.637 1.228 -0.000 -0.000 0.000 3/18144 130.0 5.211 5.211 1.123 -0.000 -0.000 0.000 3/18144 140.0 4.850 4.850 1.035 -0.000 -0.000 0.000 3/18144 150.0 4.538 4.538 0.960 -0.000 -0.000 0.000 3/18144 160.0 4.266 4.266 0.895 -0.000 -0.000 0.000 3/18144 170.0 4.026 4.026 0.838 -0.000 -0.000 0.000 3/18144 180.0 3.812 3.812 0.789 -0.000 -0.000 0.000 3/18144 190.0 3.621 3.621 0.745 -0.000 -0.000 0.000 3/18144 200.0 3.448 3.448 0.705 -0.000 -0.000 0.000 3/18144 210.0 3.291 3.291 0.670 -0.000 -0.000 0.000 3/18144 220.0 3.149 3.149 0.638 -0.000 -0.000 0.000 3/18144 230.0 3.018 3.018 0.609 -0.000 -0.000 0.000 3/18144 240.0 2.898 2.898 0.583 -0.000 -0.000 0.000 3/18144 250.0 2.787 2.787 0.559 -0.000 -0.000 0.000 3/18144 260.0 2.684 2.684 0.536 -0.000 -0.000 0.000 3/18144 270.0 2.588 2.588 0.516 -0.000 -0.000 0.000 3/18144 280.0 2.500 2.500 0.497 -0.000 -0.000 0.000 3/18144 290.0 2.417 2.417 0.479 -0.000 -0.000 0.000 3/18144 300.0 2.339 2.339 0.463 -0.000 -0.000 0.000 3/18144 310.0 2.266 2.266 0.448 -0.000 -0.000 0.000 3/18144 320.0 2.198 2.198 0.433 -0.000 -0.000 0.000 3/18144 330.0 2.133 2.133 0.420 -0.000 -0.000 0.000 3/18144 340.0 2.072 2.072 0.407 -0.000 -0.000 0.000 3/18144 350.0 2.015 2.015 0.395 -0.000 -0.000 0.000 3/18144 360.0 1.961 1.961 0.384 -0.000 -0.000 0.000 3/18144 370.0 1.909 1.909 0.374 -0.000 -0.000 0.000 3/18144 380.0 1.860 1.860 0.364 -0.000 -0.000 0.000 3/18144 390.0 1.814 1.814 0.354 -0.000 -0.000 0.000 3/18144 400.0 1.769 1.769 0.345 -0.000 -0.000 0.000 3/18144 410.0 1.727 1.727 0.337 -0.000 -0.000 0.000 3/18144 420.0 1.687 1.687 0.329 -0.000 -0.000 0.000 3/18144 430.0 1.649 1.649 0.321 -0.000 -0.000 0.000 3/18144 440.0 1.612 1.612 0.314 -0.000 -0.000 0.000 3/18144 450.0 1.577 1.577 0.306 -0.000 -0.000 0.000 3/18144 460.0 1.543 1.543 0.300 -0.000 -0.000 0.000 3/18144 470.0 1.511 1.511 0.293 -0.000 -0.000 0.000 3/18144 480.0 1.480 1.480 0.287 -0.000 -0.000 0.000 3/18144 490.0 1.451 1.451 0.281 -0.000 -0.000 0.000 3/18144 500.0 1.422 1.422 0.276 -0.000 -0.000 0.000 3/18144 510.0 1.395 1.395 0.270 -0.000 -0.000 0.000 3/18144 520.0 1.368 1.368 0.265 -0.000 -0.000 0.000 3/18144 530.0 1.343 1.343 0.260 -0.000 -0.000 0.000 3/18144 540.0 1.319 1.319 0.255 -0.000 -0.000 0.000 3/18144 550.0 1.295 1.295 0.250 -0.000 -0.000 0.000 3/18144 560.0 1.272 1.272 0.246 -0.000 -0.000 0.000 3/18144 570.0 1.250 1.250 0.241 -0.000 -0.000 0.000 3/18144 580.0 1.229 1.229 0.237 -0.000 -0.000 0.000 3/18144 590.0 1.208 1.208 0.233 -0.000 -0.000 0.000 3/18144 600.0 1.188 1.188 0.229 -0.000 -0.000 0.000 3/18144 610.0 1.169 1.169 0.226 -0.000 -0.000 0.000 3/18144 620.0 1.151 1.151 0.222 -0.000 -0.000 0.000 3/18144 630.0 1.133 1.133 0.218 -0.000 -0.000 0.000 3/18144 640.0 1.115 1.115 0.215 -0.000 -0.000 0.000 3/18144 650.0 1.098 1.098 0.212 -0.000 -0.000 0.000 3/18144 660.0 1.082 1.082 0.208 -0.000 -0.000 0.000 3/18144 670.0 1.066 1.066 0.205 -0.000 -0.000 0.000 3/18144 680.0 1.050 1.050 0.202 -0.000 -0.000 0.000 3/18144 690.0 1.035 1.035 0.199 -0.000 -0.000 0.000 3/18144 700.0 1.020 1.020 0.196 -0.000 -0.000 0.000 3/18144 710.0 1.006 1.006 0.194 -0.000 -0.000 0.000 3/18144 720.0 0.992 0.992 0.191 -0.000 -0.000 0.000 3/18144 730.0 0.979 0.979 0.188 -0.000 -0.000 0.000 3/18144 740.0 0.966 0.966 0.186 -0.000 -0.000 0.000 3/18144 750.0 0.953 0.953 0.183 -0.000 -0.000 0.000 3/18144 760.0 0.941 0.941 0.181 -0.000 -0.000 0.000 3/18144 770.0 0.929 0.929 0.178 -0.000 -0.000 0.000 3/18144 780.0 0.917 0.917 0.176 -0.000 -0.000 0.000 3/18144 790.0 0.905 0.905 0.174 -0.000 -0.000 0.000 3/18144 800.0 0.894 0.894 0.172 -0.000 -0.000 0.000 3/18144 810.0 0.883 0.883 0.170 -0.000 -0.000 0.000 3/18144 820.0 0.872 0.872 0.168 -0.000 -0.000 0.000 3/18144 830.0 0.862 0.862 0.166 -0.000 -0.000 0.000 3/18144 840.0 0.852 0.852 0.164 -0.000 -0.000 0.000 3/18144 850.0 0.842 0.842 0.162 -0.000 -0.000 0.000 3/18144 860.0 0.832 0.832 0.160 -0.000 -0.000 0.000 3/18144 870.0 0.823 0.823 0.158 -0.000 -0.000 0.000 3/18144 880.0 0.813 0.813 0.156 -0.000 -0.000 0.000 3/18144 890.0 0.804 0.804 0.154 -0.000 -0.000 0.000 3/18144 900.0 0.795 0.795 0.153 -0.000 -0.000 0.000 3/18144 910.0 0.787 0.787 0.151 -0.000 -0.000 0.000 3/18144 920.0 0.778 0.778 0.149 -0.000 -0.000 0.000 3/18144 930.0 0.770 0.770 0.148 -0.000 -0.000 0.000 3/18144 940.0 0.762 0.762 0.146 -0.000 -0.000 0.000 3/18144 950.0 0.754 0.754 0.145 -0.000 -0.000 0.000 3/18144 960.0 0.746 0.746 0.143 -0.000 -0.000 0.000 3/18144 970.0 0.738 0.738 0.142 -0.000 -0.000 0.000 3/18144 980.0 0.731 0.731 0.140 -0.000 -0.000 0.000 3/18144 990.0 0.723 0.723 0.139 -0.000 -0.000 0.000 3/18144 1000.0 0.716 0.716 0.137 -0.000 -0.000 0.000 3/18144 Thermal conductivity related properties were written into "kappa-m12123.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 11:56:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|