----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:42:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 3] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.926231315000000 -6.354909050000000 0.000000000000000 b 2.926231315000000 6.354909050000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.531812109999999 Atomic positions (fractional): *1 O 0.21835133507771 0.21835133507771 0.50000000000000 15.999 2 O 0.78164866492229 0.78164866492229 0.00000000000000 15.999 3 O 0.21835133507771 0.21835133507771 0.00000000000000 15.999 4 O 0.78164866492229 0.78164866492229 0.50000000000000 15.999 *5 Sb 0.07085759031711 0.92914240968289 0.25000000000000 121.760 6 Sb 0.92914240968289 0.07085759031711 0.75000000000000 121.760 *7 Ba 0.37080695785467 0.62919304214533 0.25000000000000 137.327 8 Ba 0.62919304214533 0.37080695785467 0.75000000000000 137.327 *9 Cl 0.25150843366108 0.74849156633892 0.75000000000000 35.453 10 Cl 0.74849156633892 0.25150843366108 0.25000000000000 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.852462630000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.709818100000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.531812109999999 Atomic positions (fractional): *1 O 0.21835133507771 0.00000000000000 0.50000000000000 15.999 > 1 2 O 0.78164866492229 0.00000000000000 0.00000000000000 15.999 > 2 3 O 0.21835133507771 0.00000000000000 0.00000000000000 15.999 > 3 4 O 0.78164866492229 0.00000000000000 0.50000000000000 15.999 > 4 5 O 0.71835133507771 0.50000000000000 0.50000000000000 15.999 > 1 6 O 0.28164866492229 0.50000000000000 0.00000000000000 15.999 > 2 7 O 0.71835133507771 0.50000000000000 0.00000000000000 15.999 > 3 8 O 0.28164866492229 0.50000000000000 0.50000000000000 15.999 > 4 *9 Sb 0.50000000000000 0.42914240968289 0.25000000000000 121.760 > 5 10 Sb 0.00000000000000 0.07085759031711 0.75000000000000 121.760 > 6 11 Sb 0.00000000000000 0.92914240968289 0.25000000000000 121.760 > 5 12 Sb 0.50000000000000 0.57085759031711 0.75000000000000 121.760 > 6 *13 Ba 0.50000000000000 0.12919304214533 0.25000000000000 137.327 > 7 14 Ba 0.00000000000000 0.37080695785467 0.75000000000000 137.327 > 8 15 Ba 0.00000000000000 0.62919304214533 0.25000000000000 137.327 > 7 16 Ba 0.50000000000000 0.87080695785467 0.75000000000000 137.327 > 8 *17 Cl 0.50000000000000 0.24849156633892 0.75000000000000 35.453 > 9 18 Cl 0.00000000000000 0.25150843366108 0.25000000000000 35.453 > 10 19 Cl 0.00000000000000 0.74849156633892 0.75000000000000 35.453 > 9 20 Cl 0.50000000000000 0.75150843366108 0.25000000000000 35.453 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.704925260000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.709818100000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.595436329999998 Atomic positions (fractional): *1 O 0.10917566753885 0.00000000000000 0.16666666666667 15.999 > 1 2 O 0.60917566753885 0.00000000000000 0.16666666666667 15.999 > 1 3 O 0.10917566753885 0.00000000000000 0.50000000000000 15.999 > 1 4 O 0.60917566753885 0.00000000000000 0.50000000000000 15.999 > 1 5 O 0.10917566753885 0.00000000000000 0.83333333333333 15.999 > 1 6 O 0.60917566753885 0.00000000000000 0.83333333333333 15.999 > 1 7 O 0.39082433246115 0.00000000000000 0.00000000000000 15.999 > 2 8 O 0.89082433246115 0.00000000000000 0.00000000000000 15.999 > 2 9 O 0.39082433246115 0.00000000000000 0.33333333333333 15.999 > 2 10 O 0.89082433246115 0.00000000000000 0.33333333333333 15.999 > 2 11 O 0.39082433246115 0.00000000000000 0.66666666666667 15.999 > 2 12 O 0.89082433246115 0.00000000000000 0.66666666666667 15.999 > 2 13 O 0.10917566753885 0.00000000000000 0.00000000000000 15.999 > 3 14 O 0.60917566753885 0.00000000000000 0.00000000000000 15.999 > 3 15 O 0.10917566753885 0.00000000000000 0.33333333333333 15.999 > 3 16 O 0.60917566753885 0.00000000000000 0.33333333333333 15.999 > 3 17 O 0.10917566753885 0.00000000000000 0.66666666666667 15.999 > 3 18 O 0.60917566753885 0.00000000000000 0.66666666666667 15.999 > 3 19 O 0.39082433246115 0.00000000000000 0.16666666666667 15.999 > 4 20 O 0.89082433246115 0.00000000000000 0.16666666666667 15.999 > 4 21 O 0.39082433246115 0.00000000000000 0.50000000000000 15.999 > 4 22 O 0.89082433246115 0.00000000000000 0.50000000000000 15.999 > 4 23 O 0.39082433246115 0.00000000000000 0.83333333333333 15.999 > 4 24 O 0.89082433246115 0.00000000000000 0.83333333333333 15.999 > 4 25 O 0.35917566753885 0.50000000000000 0.16666666666667 15.999 > 1 26 O 0.85917566753885 0.50000000000000 0.16666666666667 15.999 > 1 27 O 0.35917566753885 0.50000000000000 0.50000000000000 15.999 > 1 28 O 0.85917566753885 0.50000000000000 0.50000000000000 15.999 > 1 29 O 0.35917566753885 0.50000000000000 0.83333333333333 15.999 > 1 30 O 0.85917566753885 0.50000000000000 0.83333333333333 15.999 > 1 31 O 0.14082433246115 0.50000000000000 0.00000000000000 15.999 > 2 32 O 0.64082433246115 0.50000000000000 0.00000000000000 15.999 > 2 33 O 0.14082433246115 0.50000000000000 0.33333333333333 15.999 > 2 34 O 0.64082433246115 0.50000000000000 0.33333333333333 15.999 > 2 35 O 0.14082433246115 0.50000000000000 0.66666666666667 15.999 > 2 36 O 0.64082433246115 0.50000000000000 0.66666666666667 15.999 > 2 37 O 0.35917566753885 0.50000000000000 0.00000000000000 15.999 > 3 38 O 0.85917566753885 0.50000000000000 0.00000000000000 15.999 > 3 39 O 0.35917566753885 0.50000000000000 0.33333333333333 15.999 > 3 40 O 0.85917566753885 0.50000000000000 0.33333333333333 15.999 > 3 41 O 0.35917566753885 0.50000000000000 0.66666666666667 15.999 > 3 42 O 0.85917566753885 0.50000000000000 0.66666666666667 15.999 > 3 43 O 0.14082433246115 0.50000000000000 0.16666666666667 15.999 > 4 44 O 0.64082433246115 0.50000000000000 0.16666666666667 15.999 > 4 45 O 0.14082433246115 0.50000000000000 0.50000000000000 15.999 > 4 46 O 0.64082433246115 0.50000000000000 0.50000000000000 15.999 > 4 47 O 0.14082433246115 0.50000000000000 0.83333333333333 15.999 > 4 48 O 0.64082433246115 0.50000000000000 0.83333333333333 15.999 > 4 *49 Sb 0.25000000000000 0.42914240968289 0.08333333333333 121.760 > 5 50 Sb 0.75000000000000 0.42914240968289 0.08333333333333 121.760 > 5 51 Sb 0.25000000000000 0.42914240968289 0.41666666666667 121.760 > 5 52 Sb 0.75000000000000 0.42914240968289 0.41666666666667 121.760 > 5 53 Sb 0.25000000000000 0.42914240968289 0.75000000000000 121.760 > 5 54 Sb 0.75000000000000 0.42914240968289 0.75000000000000 121.760 > 5 55 Sb 0.00000000000000 0.07085759031711 0.25000000000000 121.760 > 6 56 Sb 0.50000000000000 0.07085759031711 0.25000000000000 121.760 > 6 57 Sb 0.00000000000000 0.07085759031711 0.58333333333333 121.760 > 6 58 Sb 0.50000000000000 0.07085759031711 0.58333333333333 121.760 > 6 59 Sb 0.00000000000000 0.07085759031711 0.91666666666667 121.760 > 6 60 Sb 0.50000000000000 0.07085759031711 0.91666666666667 121.760 > 6 61 Sb 0.00000000000000 0.92914240968289 0.08333333333333 121.760 > 5 62 Sb 0.50000000000000 0.92914240968289 0.08333333333333 121.760 > 5 63 Sb 0.00000000000000 0.92914240968289 0.41666666666667 121.760 > 5 64 Sb 0.50000000000000 0.92914240968289 0.41666666666667 121.760 > 5 65 Sb 0.00000000000000 0.92914240968289 0.75000000000000 121.760 > 5 66 Sb 0.50000000000000 0.92914240968289 0.75000000000000 121.760 > 5 67 Sb 0.25000000000000 0.57085759031711 0.25000000000000 121.760 > 6 68 Sb 0.75000000000000 0.57085759031711 0.25000000000000 121.760 > 6 69 Sb 0.25000000000000 0.57085759031711 0.58333333333333 121.760 > 6 70 Sb 0.75000000000000 0.57085759031711 0.58333333333333 121.760 > 6 71 Sb 0.25000000000000 0.57085759031711 0.91666666666667 121.760 > 6 72 Sb 0.75000000000000 0.57085759031711 0.91666666666667 121.760 > 6 *73 Ba 0.25000000000000 0.12919304214533 0.08333333333333 137.327 > 7 74 Ba 0.75000000000000 0.12919304214533 0.08333333333333 137.327 > 7 75 Ba 0.25000000000000 0.12919304214533 0.41666666666667 137.327 > 7 76 Ba 0.75000000000000 0.12919304214533 0.41666666666667 137.327 > 7 77 Ba 0.25000000000000 0.12919304214533 0.75000000000000 137.327 > 7 78 Ba 0.75000000000000 0.12919304214533 0.75000000000000 137.327 > 7 79 Ba 0.00000000000000 0.37080695785467 0.25000000000000 137.327 > 8 80 Ba 0.50000000000000 0.37080695785467 0.25000000000000 137.327 > 8 81 Ba 0.00000000000000 0.37080695785467 0.58333333333333 137.327 > 8 82 Ba 0.50000000000000 0.37080695785467 0.58333333333333 137.327 > 8 83 Ba 0.00000000000000 0.37080695785467 0.91666666666667 137.327 > 8 84 Ba 0.50000000000000 0.37080695785467 0.91666666666667 137.327 > 8 85 Ba 0.00000000000000 0.62919304214533 0.08333333333333 137.327 > 7 86 Ba 0.50000000000000 0.62919304214533 0.08333333333333 137.327 > 7 87 Ba 0.00000000000000 0.62919304214533 0.41666666666667 137.327 > 7 88 Ba 0.50000000000000 0.62919304214533 0.41666666666667 137.327 > 7 89 Ba 0.00000000000000 0.62919304214533 0.75000000000000 137.327 > 7 90 Ba 0.50000000000000 0.62919304214533 0.75000000000000 137.327 > 7 91 Ba 0.25000000000000 0.87080695785467 0.25000000000000 137.327 > 8 92 Ba 0.75000000000000 0.87080695785467 0.25000000000000 137.327 > 8 93 Ba 0.25000000000000 0.87080695785467 0.58333333333333 137.327 > 8 94 Ba 0.75000000000000 0.87080695785467 0.58333333333333 137.327 > 8 95 Ba 0.25000000000000 0.87080695785467 0.91666666666667 137.327 > 8 96 Ba 0.75000000000000 0.87080695785467 0.91666666666667 137.327 > 8 *97 Cl 0.25000000000000 0.24849156633892 0.25000000000000 35.453 > 9 98 Cl 0.75000000000000 0.24849156633892 0.25000000000000 35.453 > 9 99 Cl 0.25000000000000 0.24849156633892 0.58333333333333 35.453 > 9 100 Cl 0.75000000000000 0.24849156633892 0.58333333333333 35.453 > 9 101 Cl 0.25000000000000 0.24849156633892 0.91666666666667 35.453 > 9 102 Cl 0.75000000000000 0.24849156633892 0.91666666666667 35.453 > 9 103 Cl 0.00000000000000 0.25150843366108 0.08333333333333 35.453 > 10 104 Cl 0.50000000000000 0.25150843366108 0.08333333333333 35.453 > 10 105 Cl 0.00000000000000 0.25150843366108 0.41666666666667 35.453 > 10 106 Cl 0.50000000000000 0.25150843366108 0.41666666666667 35.453 > 10 107 Cl 0.00000000000000 0.25150843366108 0.75000000000000 35.453 > 10 108 Cl 0.50000000000000 0.25150843366108 0.75000000000000 35.453 > 10 109 Cl 0.00000000000000 0.74849156633892 0.25000000000000 35.453 > 9 110 Cl 0.50000000000000 0.74849156633892 0.25000000000000 35.453 > 9 111 Cl 0.00000000000000 0.74849156633892 0.58333333333333 35.453 > 9 112 Cl 0.50000000000000 0.74849156633892 0.58333333333333 35.453 > 9 113 Cl 0.00000000000000 0.74849156633892 0.91666666666667 35.453 > 9 114 Cl 0.50000000000000 0.74849156633892 0.91666666666667 35.453 > 9 115 Cl 0.25000000000000 0.75150843366108 0.08333333333333 35.453 > 10 116 Cl 0.75000000000000 0.75150843366108 0.08333333333333 35.453 > 10 117 Cl 0.25000000000000 0.75150843366108 0.41666666666667 35.453 > 10 118 Cl 0.75000000000000 0.75150843366108 0.41666666666667 35.453 > 10 119 Cl 0.25000000000000 0.75150843366108 0.75000000000000 35.453 > 10 120 Cl 0.75000000000000 0.75150843366108 0.75000000000000 35.453 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9807137 0.0000000 0.0000000 0.0000000 3.9523164 0.0000000 0.0000000 0.0000000 4.5540290 -------------------------- Born effective charges -------------------------- 1 O -2.0928897 0.0000000 0.0000000 0.0000000 -1.8233290 -0.3555886 0.0000000 -1.0352645 -2.8563694 2 O -2.0928897 0.0000000 0.0000000 0.0000000 -1.8233290 0.3555886 0.0000000 1.0352645 -2.8563694 3 O -2.0928897 0.0000000 0.0000000 0.0000000 -1.8233290 0.3555886 0.0000000 1.0352645 -2.8563694 4 O -2.0928897 0.0000000 0.0000000 0.0000000 -1.8233290 -0.3555886 0.0000000 -1.0352645 -2.8563694 5 Sb 2.5561538 0.0000000 0.0000000 0.0000000 2.2828903 0.0000000 0.0000000 0.0000000 4.7803493 6 Sb 2.5561538 0.0000000 0.0000000 0.0000000 2.2828903 0.0000000 0.0000000 0.0000000 4.7803493 7 Ba 3.0677430 0.0000000 0.0000000 0.0000000 2.7407453 0.0000000 0.0000000 0.0000000 2.5256845 8 Ba 3.0677430 0.0000000 0.0000000 0.0000000 2.7407453 0.0000000 0.0000000 0.0000000 2.5256845 9 Cl -1.4381174 0.0000000 0.0000000 0.0000000 -1.3769776 0.0000000 0.0000000 0.0000000 -1.5932949 10 Cl -1.4381174 0.0000000 0.0000000 0.0000000 -1.3769776 0.0000000 0.0000000 0.0000000 -1.5932949 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 6366/6366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 796 Number of blocks in projector: 796 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 158 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 136 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 136 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 136 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 106 Use standard eigh solver. Tree of FC basis block matrices: - (796, 782), data: False |-- (106, 106), data: True |-- (124, 124), data: True |-- (136, 132), data: True |-- (136, 132), data: True |-- (136, 132), data: True |-- (158, 156), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 160 - Time: 0.775 Solver_block: 160 / 160 - Time: 0.512 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.300 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 360/360 Permutation basis: 6366/6366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 796 Number of blocks in projector: 796 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 158 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 136 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 136 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 136 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 106 Use standard eigh solver. Tree of FC basis block matrices: - (796, 782), data: False |-- (106, 106), data: True |-- (124, 124), data: True |-- (136, 132), data: True |-- (136, 132), data: True |-- (136, 132), data: True |-- (158, 156), 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 10:42:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:42:43]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 3] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.926231315000000 -6.354909050000000 0.000000000000000 b 2.926231315000000 6.354909050000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.531812109999999 Atomic positions (fractional): 1 O 0.21835133507771 0.21835133507771 0.50000000000000 15.999 2 O 0.78164866492229 0.78164866492229 0.00000000000000 15.999 3 O 0.21835133507771 0.21835133507771 0.00000000000000 15.999 4 O 0.78164866492229 0.78164866492229 0.50000000000000 15.999 5 Sb 0.07085759031711 0.92914240968289 0.25000000000000 121.760 6 Sb 0.92914240968289 0.07085759031711 0.75000000000000 121.760 7 Ba 0.37080695785467 0.62919304214533 0.25000000000000 137.327 8 Ba 0.62919304214533 0.37080695785467 0.75000000000000 137.327 9 Cl 0.25150843366108 0.74849156633892 0.75000000000000 35.453 10 Cl 0.74849156633892 0.25150843366108 0.25000000000000 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.704925260000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.709818100000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.595436329999998 Atomic positions (fractional): 1 O 0.10917566753885 0.00000000000000 0.16666666666667 15.999 > 1 2 O 0.60917566753885 0.00000000000000 0.16666666666667 15.999 > 1 3 O 0.10917566753885 0.00000000000000 0.50000000000000 15.999 > 1 4 O 0.60917566753885 0.00000000000000 0.50000000000000 15.999 > 1 5 O 0.10917566753885 0.00000000000000 0.83333333333333 15.999 > 1 6 O 0.60917566753885 0.00000000000000 0.83333333333333 15.999 > 1 7 O 0.39082433246115 0.00000000000000 0.00000000000000 15.999 > 7 8 O 0.89082433246115 0.00000000000000 0.00000000000000 15.999 > 7 9 O 0.39082433246115 0.00000000000000 0.33333333333333 15.999 > 7 10 O 0.89082433246115 0.00000000000000 0.33333333333333 15.999 > 7 11 O 0.39082433246115 0.00000000000000 0.66666666666667 15.999 > 7 12 O 0.89082433246115 0.00000000000000 0.66666666666667 15.999 > 7 13 O 0.10917566753885 0.00000000000000 0.00000000000000 15.999 > 13 14 O 0.60917566753885 0.00000000000000 0.00000000000000 15.999 > 13 15 O 0.10917566753885 0.00000000000000 0.33333333333333 15.999 > 13 16 O 0.60917566753885 0.00000000000000 0.33333333333333 15.999 > 13 17 O 0.10917566753885 0.00000000000000 0.66666666666667 15.999 > 13 18 O 0.60917566753885 0.00000000000000 0.66666666666667 15.999 > 13 19 O 0.39082433246115 0.00000000000000 0.16666666666667 15.999 > 19 20 O 0.89082433246115 0.00000000000000 0.16666666666667 15.999 > 19 21 O 0.39082433246115 0.00000000000000 0.50000000000000 15.999 > 19 22 O 0.89082433246115 0.00000000000000 0.50000000000000 15.999 > 19 23 O 0.39082433246115 0.00000000000000 0.83333333333333 15.999 > 19 24 O 0.89082433246115 0.00000000000000 0.83333333333333 15.999 > 19 25 O 0.35917566753885 0.50000000000000 0.16666666666667 15.999 > 1 26 O 0.85917566753885 0.50000000000000 0.16666666666667 15.999 > 1 27 O 0.35917566753885 0.50000000000000 0.50000000000000 15.999 > 1 28 O 0.85917566753885 0.50000000000000 0.50000000000000 15.999 > 1 29 O 0.35917566753885 0.50000000000000 0.83333333333333 15.999 > 1 30 O 0.85917566753885 0.50000000000000 0.83333333333333 15.999 > 1 31 O 0.14082433246115 0.50000000000000 0.00000000000000 15.999 > 7 32 O 0.64082433246115 0.50000000000000 0.00000000000000 15.999 > 7 33 O 0.14082433246115 0.50000000000000 0.33333333333333 15.999 > 7 34 O 0.64082433246115 0.50000000000000 0.33333333333333 15.999 > 7 35 O 0.14082433246115 0.50000000000000 0.66666666666667 15.999 > 7 36 O 0.64082433246115 0.50000000000000 0.66666666666667 15.999 > 7 37 O 0.35917566753885 0.50000000000000 0.00000000000000 15.999 > 13 38 O 0.85917566753885 0.50000000000000 0.00000000000000 15.999 > 13 39 O 0.35917566753885 0.50000000000000 0.33333333333333 15.999 > 13 40 O 0.85917566753885 0.50000000000000 0.33333333333333 15.999 > 13 41 O 0.35917566753885 0.50000000000000 0.66666666666667 15.999 > 13 42 O 0.85917566753885 0.50000000000000 0.66666666666667 15.999 > 13 43 O 0.14082433246115 0.50000000000000 0.16666666666667 15.999 > 19 44 O 0.64082433246115 0.50000000000000 0.16666666666667 15.999 > 19 45 O 0.14082433246115 0.50000000000000 0.50000000000000 15.999 > 19 46 O 0.64082433246115 0.50000000000000 0.50000000000000 15.999 > 19 47 O 0.14082433246115 0.50000000000000 0.83333333333333 15.999 > 19 48 O 0.64082433246115 0.50000000000000 0.83333333333333 15.999 > 19 49 Sb 0.25000000000000 0.42914240968289 0.08333333333333 121.760 > 49 50 Sb 0.75000000000000 0.42914240968289 0.08333333333333 121.760 > 49 51 Sb 0.25000000000000 0.42914240968289 0.41666666666667 121.760 > 49 52 Sb 0.75000000000000 0.42914240968289 0.41666666666667 121.760 > 49 53 Sb 0.25000000000000 0.42914240968289 0.75000000000000 121.760 > 49 54 Sb 0.75000000000000 0.42914240968289 0.75000000000000 121.760 > 49 55 Sb 0.00000000000000 0.07085759031711 0.25000000000000 121.760 > 55 56 Sb 0.50000000000000 0.07085759031711 0.25000000000000 121.760 > 55 57 Sb 0.00000000000000 0.07085759031711 0.58333333333333 121.760 > 55 58 Sb 0.50000000000000 0.07085759031711 0.58333333333333 121.760 > 55 59 Sb 0.00000000000000 0.07085759031711 0.91666666666667 121.760 > 55 60 Sb 0.50000000000000 0.07085759031711 0.91666666666667 121.760 > 55 61 Sb 0.00000000000000 0.92914240968289 0.08333333333333 121.760 > 49 62 Sb 0.50000000000000 0.92914240968289 0.08333333333333 121.760 > 49 63 Sb 0.00000000000000 0.92914240968289 0.41666666666667 121.760 > 49 64 Sb 0.50000000000000 0.92914240968289 0.41666666666667 121.760 > 49 65 Sb 0.00000000000000 0.92914240968289 0.75000000000000 121.760 > 49 66 Sb 0.50000000000000 0.92914240968289 0.75000000000000 121.760 > 49 67 Sb 0.25000000000000 0.57085759031711 0.25000000000000 121.760 > 55 68 Sb 0.75000000000000 0.57085759031711 0.25000000000000 121.760 > 55 69 Sb 0.25000000000000 0.57085759031711 0.58333333333333 121.760 > 55 70 Sb 0.75000000000000 0.57085759031711 0.58333333333333 121.760 > 55 71 Sb 0.25000000000000 0.57085759031711 0.91666666666667 121.760 > 55 72 Sb 0.75000000000000 0.57085759031711 0.91666666666667 121.760 > 55 73 Ba 0.25000000000000 0.12919304214533 0.08333333333333 137.327 > 73 74 Ba 0.75000000000000 0.12919304214533 0.08333333333333 137.327 > 73 75 Ba 0.25000000000000 0.12919304214533 0.41666666666667 137.327 > 73 76 Ba 0.75000000000000 0.12919304214533 0.41666666666667 137.327 > 73 77 Ba 0.25000000000000 0.12919304214533 0.75000000000000 137.327 > 73 78 Ba 0.75000000000000 0.12919304214533 0.75000000000000 137.327 > 73 79 Ba 0.00000000000000 0.37080695785467 0.25000000000000 137.327 > 79 80 Ba 0.50000000000000 0.37080695785467 0.25000000000000 137.327 > 79 81 Ba 0.00000000000000 0.37080695785467 0.58333333333333 137.327 > 79 82 Ba 0.50000000000000 0.37080695785467 0.58333333333333 137.327 > 79 83 Ba 0.00000000000000 0.37080695785467 0.91666666666667 137.327 > 79 84 Ba 0.50000000000000 0.37080695785467 0.91666666666667 137.327 > 79 85 Ba 0.00000000000000 0.62919304214533 0.08333333333333 137.327 > 73 86 Ba 0.50000000000000 0.62919304214533 0.08333333333333 137.327 > 73 87 Ba 0.00000000000000 0.62919304214533 0.41666666666667 137.327 > 73 88 Ba 0.50000000000000 0.62919304214533 0.41666666666667 137.327 > 73 89 Ba 0.00000000000000 0.62919304214533 0.75000000000000 137.327 > 73 90 Ba 0.50000000000000 0.62919304214533 0.75000000000000 137.327 > 73 91 Ba 0.25000000000000 0.87080695785467 0.25000000000000 137.327 > 79 92 Ba 0.75000000000000 0.87080695785467 0.25000000000000 137.327 > 79 93 Ba 0.25000000000000 0.87080695785467 0.58333333333333 137.327 > 79 94 Ba 0.75000000000000 0.87080695785467 0.58333333333333 137.327 > 79 95 Ba 0.25000000000000 0.87080695785467 0.91666666666667 137.327 > 79 96 Ba 0.75000000000000 0.87080695785467 0.91666666666667 137.327 > 79 97 Cl 0.25000000000000 0.24849156633892 0.25000000000000 35.453 > 97 98 Cl 0.75000000000000 0.24849156633892 0.25000000000000 35.453 > 97 99 Cl 0.25000000000000 0.24849156633892 0.58333333333333 35.453 > 97 100 Cl 0.75000000000000 0.24849156633892 0.58333333333333 35.453 > 97 101 Cl 0.25000000000000 0.24849156633892 0.91666666666667 35.453 > 97 102 Cl 0.75000000000000 0.24849156633892 0.91666666666667 35.453 > 97 103 Cl 0.00000000000000 0.25150843366108 0.08333333333333 35.453 > 103 104 Cl 0.50000000000000 0.25150843366108 0.08333333333333 35.453 > 103 105 Cl 0.00000000000000 0.25150843366108 0.41666666666667 35.453 > 103 106 Cl 0.50000000000000 0.25150843366108 0.41666666666667 35.453 > 103 107 Cl 0.00000000000000 0.25150843366108 0.75000000000000 35.453 > 103 108 Cl 0.50000000000000 0.25150843366108 0.75000000000000 35.453 > 103 109 Cl 0.00000000000000 0.74849156633892 0.25000000000000 35.453 > 97 110 Cl 0.50000000000000 0.74849156633892 0.25000000000000 35.453 > 97 111 Cl 0.00000000000000 0.74849156633892 0.58333333333333 35.453 > 97 112 Cl 0.50000000000000 0.74849156633892 0.58333333333333 35.453 > 97 113 Cl 0.00000000000000 0.74849156633892 0.91666666666667 35.453 > 97 114 Cl 0.50000000000000 0.74849156633892 0.91666666666667 35.453 > 97 115 Cl 0.25000000000000 0.75150843366108 0.08333333333333 35.453 > 103 116 Cl 0.75000000000000 0.75150843366108 0.08333333333333 35.453 > 103 117 Cl 0.25000000000000 0.75150843366108 0.41666666666667 35.453 > 103 118 Cl 0.75000000000000 0.75150843366108 0.41666666666667 35.453 > 103 119 Cl 0.25000000000000 0.75150843366108 0.75000000000000 35.453 > 103 120 Cl 0.75000000000000 0.75150843366108 0.75000000000000 35.453 > 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9807137 0.0000000 0.0000000 0.0000000 3.9523164 0.0000000 0.0000000 0.0000000 4.5540290 -------------------------- Born effective charges -------------------------- 1 O -2.0928897 0.0000000 0.0000000 0.0000000 -1.8233290 -0.3555886 0.0000000 -1.0352645 -2.8563694 2 O -2.0928897 0.0000000 0.0000000 0.0000000 -1.8233290 0.3555886 0.0000000 1.0352645 -2.8563694 3 O -2.0928897 0.0000000 0.0000000 0.0000000 -1.8233290 0.3555886 0.0000000 1.0352645 -2.8563694 4 O -2.0928897 0.0000000 0.0000000 0.0000000 -1.8233290 -0.3555886 0.0000000 -1.0352645 -2.8563694 5 Sb 2.5561538 0.0000000 0.0000000 0.0000000 2.2828903 0.0000000 0.0000000 0.0000000 4.7803493 6 Sb 2.5561538 0.0000000 0.0000000 0.0000000 2.2828903 0.0000000 0.0000000 0.0000000 4.7803493 7 Ba 3.0677430 0.0000000 0.0000000 0.0000000 2.7407453 0.0000000 0.0000000 0.0000000 2.5256845 8 Ba 3.0677430 0.0000000 0.0000000 0.0000000 2.7407453 0.0000000 0.0000000 0.0000000 2.5256845 9 Cl -1.4381174 0.0000000 0.0000000 0.0000000 -1.3769776 0.0000000 0.0000000 0.0000000 -1.5932949 10 Cl -1.4381174 0.0000000 0.0000000 0.0000000 -1.3769776 0.0000000 0.0000000 0.0000000 -1.5932949 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xyx) -0.00000000 (xyx) -0.00000000 (xxy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) 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 10:42:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:42:55]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 3] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.926231315000000 -6.354909050000000 0.000000000000000 b 2.926231315000000 6.354909050000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.531812109999999 Atomic positions (fractional): 1 O 0.21835133507771 0.21835133507771 0.50000000000000 15.999 2 O 0.78164866492229 0.78164866492229 0.00000000000000 15.999 3 O 0.21835133507771 0.21835133507771 0.00000000000000 15.999 4 O 0.78164866492229 0.78164866492229 0.50000000000000 15.999 5 Sb 0.07085759031711 0.92914240968289 0.25000000000000 121.760 6 Sb 0.92914240968289 0.07085759031711 0.75000000000000 121.760 7 Ba 0.37080695785467 0.62919304214533 0.25000000000000 137.327 8 Ba 0.62919304214533 0.37080695785467 0.75000000000000 137.327 9 Cl 0.25150843366108 0.74849156633892 0.75000000000000 35.453 10 Cl 0.74849156633892 0.25150843366108 0.25000000000000 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.704925260000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.709818100000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.595436329999998 Atomic positions (fractional): 1 O 0.10917566753885 0.00000000000000 0.16666666666667 15.999 > 1 2 O 0.60917566753885 0.00000000000000 0.16666666666667 15.999 > 1 3 O 0.10917566753885 0.00000000000000 0.50000000000000 15.999 > 1 4 O 0.60917566753885 0.00000000000000 0.50000000000000 15.999 > 1 5 O 0.10917566753885 0.00000000000000 0.83333333333333 15.999 > 1 6 O 0.60917566753885 0.00000000000000 0.83333333333333 15.999 > 1 7 O 0.39082433246115 0.00000000000000 0.00000000000000 15.999 > 7 8 O 0.89082433246115 0.00000000000000 0.00000000000000 15.999 > 7 9 O 0.39082433246115 0.00000000000000 0.33333333333333 15.999 > 7 10 O 0.89082433246115 0.00000000000000 0.33333333333333 15.999 > 7 11 O 0.39082433246115 0.00000000000000 0.66666666666667 15.999 > 7 12 O 0.89082433246115 0.00000000000000 0.66666666666667 15.999 > 7 13 O 0.10917566753885 0.00000000000000 0.00000000000000 15.999 > 13 14 O 0.60917566753885 0.00000000000000 0.00000000000000 15.999 > 13 15 O 0.10917566753885 0.00000000000000 0.33333333333333 15.999 > 13 16 O 0.60917566753885 0.00000000000000 0.33333333333333 15.999 > 13 17 O 0.10917566753885 0.00000000000000 0.66666666666667 15.999 > 13 18 O 0.60917566753885 0.00000000000000 0.66666666666667 15.999 > 13 19 O 0.39082433246115 0.00000000000000 0.16666666666667 15.999 > 19 20 O 0.89082433246115 0.00000000000000 0.16666666666667 15.999 > 19 21 O 0.39082433246115 0.00000000000000 0.50000000000000 15.999 > 19 22 O 0.89082433246115 0.00000000000000 0.50000000000000 15.999 > 19 23 O 0.39082433246115 0.00000000000000 0.83333333333333 15.999 > 19 24 O 0.89082433246115 0.00000000000000 0.83333333333333 15.999 > 19 25 O 0.35917566753885 0.50000000000000 0.16666666666667 15.999 > 1 26 O 0.85917566753885 0.50000000000000 0.16666666666667 15.999 > 1 27 O 0.35917566753885 0.50000000000000 0.50000000000000 15.999 > 1 28 O 0.85917566753885 0.50000000000000 0.50000000000000 15.999 > 1 29 O 0.35917566753885 0.50000000000000 0.83333333333333 15.999 > 1 30 O 0.85917566753885 0.50000000000000 0.83333333333333 15.999 > 1 31 O 0.14082433246115 0.50000000000000 0.00000000000000 15.999 > 7 32 O 0.64082433246115 0.50000000000000 0.00000000000000 15.999 > 7 33 O 0.14082433246115 0.50000000000000 0.33333333333333 15.999 > 7 34 O 0.64082433246115 0.50000000000000 0.33333333333333 15.999 > 7 35 O 0.14082433246115 0.50000000000000 0.66666666666667 15.999 > 7 36 O 0.64082433246115 0.50000000000000 0.66666666666667 15.999 > 7 37 O 0.35917566753885 0.50000000000000 0.00000000000000 15.999 > 13 38 O 0.85917566753885 0.50000000000000 0.00000000000000 15.999 > 13 39 O 0.35917566753885 0.50000000000000 0.33333333333333 15.999 > 13 40 O 0.85917566753885 0.50000000000000 0.33333333333333 15.999 > 13 41 O 0.35917566753885 0.50000000000000 0.66666666666667 15.999 > 13 42 O 0.85917566753885 0.50000000000000 0.66666666666667 15.999 > 13 43 O 0.14082433246115 0.50000000000000 0.16666666666667 15.999 > 19 44 O 0.64082433246115 0.50000000000000 0.16666666666667 15.999 > 19 45 O 0.14082433246115 0.50000000000000 0.50000000000000 15.999 > 19 46 O 0.64082433246115 0.50000000000000 0.50000000000000 15.999 > 19 47 O 0.14082433246115 0.50000000000000 0.83333333333333 15.999 > 19 48 O 0.64082433246115 0.50000000000000 0.83333333333333 15.999 > 19 49 Sb 0.25000000000000 0.42914240968289 0.08333333333333 121.760 > 49 50 Sb 0.75000000000000 0.42914240968289 0.08333333333333 121.760 > 49 51 Sb 0.25000000000000 0.42914240968289 0.41666666666667 121.760 > 49 52 Sb 0.75000000000000 0.42914240968289 0.41666666666667 121.760 > 49 53 Sb 0.25000000000000 0.42914240968289 0.75000000000000 121.760 > 49 54 Sb 0.75000000000000 0.42914240968289 0.75000000000000 121.760 > 49 55 Sb 0.00000000000000 0.07085759031711 0.25000000000000 121.760 > 55 56 Sb 0.50000000000000 0.07085759031711 0.25000000000000 121.760 > 55 57 Sb 0.00000000000000 0.07085759031711 0.58333333333333 121.760 > 55 58 Sb 0.50000000000000 0.07085759031711 0.58333333333333 121.760 > 55 59 Sb 0.00000000000000 0.07085759031711 0.91666666666667 121.760 > 55 60 Sb 0.50000000000000 0.07085759031711 0.91666666666667 121.760 > 55 61 Sb 0.00000000000000 0.92914240968289 0.08333333333333 121.760 > 49 62 Sb 0.50000000000000 0.92914240968289 0.08333333333333 121.760 > 49 63 Sb 0.00000000000000 0.92914240968289 0.41666666666667 121.760 > 49 64 Sb 0.50000000000000 0.92914240968289 0.41666666666667 121.760 > 49 65 Sb 0.00000000000000 0.92914240968289 0.75000000000000 121.760 > 49 66 Sb 0.50000000000000 0.92914240968289 0.75000000000000 121.760 > 49 67 Sb 0.25000000000000 0.57085759031711 0.25000000000000 121.760 > 55 68 Sb 0.75000000000000 0.57085759031711 0.25000000000000 121.760 > 55 69 Sb 0.25000000000000 0.57085759031711 0.58333333333333 121.760 > 55 70 Sb 0.75000000000000 0.57085759031711 0.58333333333333 121.760 > 55 71 Sb 0.25000000000000 0.57085759031711 0.91666666666667 121.760 > 55 72 Sb 0.75000000000000 0.57085759031711 0.91666666666667 121.760 > 55 73 Ba 0.25000000000000 0.12919304214533 0.08333333333333 137.327 > 73 74 Ba 0.75000000000000 0.12919304214533 0.08333333333333 137.327 > 73 75 Ba 0.25000000000000 0.12919304214533 0.41666666666667 137.327 > 73 76 Ba 0.75000000000000 0.12919304214533 0.41666666666667 137.327 > 73 77 Ba 0.25000000000000 0.12919304214533 0.75000000000000 137.327 > 73 78 Ba 0.75000000000000 0.12919304214533 0.75000000000000 137.327 > 73 79 Ba 0.00000000000000 0.37080695785467 0.25000000000000 137.327 > 79 80 Ba 0.50000000000000 0.37080695785467 0.25000000000000 137.327 > 79 81 Ba 0.00000000000000 0.37080695785467 0.58333333333333 137.327 > 79 82 Ba 0.50000000000000 0.37080695785467 0.58333333333333 137.327 > 79 83 Ba 0.00000000000000 0.37080695785467 0.91666666666667 137.327 > 79 84 Ba 0.50000000000000 0.37080695785467 0.91666666666667 137.327 > 79 85 Ba 0.00000000000000 0.62919304214533 0.08333333333333 137.327 > 73 86 Ba 0.50000000000000 0.62919304214533 0.08333333333333 137.327 > 73 87 Ba 0.00000000000000 0.62919304214533 0.41666666666667 137.327 > 73 88 Ba 0.50000000000000 0.62919304214533 0.41666666666667 137.327 > 73 89 Ba 0.00000000000000 0.62919304214533 0.75000000000000 137.327 > 73 90 Ba 0.50000000000000 0.62919304214533 0.75000000000000 137.327 > 73 91 Ba 0.25000000000000 0.87080695785467 0.25000000000000 137.327 > 79 92 Ba 0.75000000000000 0.87080695785467 0.25000000000000 137.327 > 79 93 Ba 0.25000000000000 0.87080695785467 0.58333333333333 137.327 > 79 94 Ba 0.75000000000000 0.87080695785467 0.58333333333333 137.327 > 79 95 Ba 0.25000000000000 0.87080695785467 0.91666666666667 137.327 > 79 96 Ba 0.75000000000000 0.87080695785467 0.91666666666667 137.327 > 79 97 Cl 0.25000000000000 0.24849156633892 0.25000000000000 35.453 > 97 98 Cl 0.75000000000000 0.24849156633892 0.25000000000000 35.453 > 97 99 Cl 0.25000000000000 0.24849156633892 0.58333333333333 35.453 > 97 100 Cl 0.75000000000000 0.24849156633892 0.58333333333333 35.453 > 97 101 Cl 0.25000000000000 0.24849156633892 0.91666666666667 35.453 > 97 102 Cl 0.75000000000000 0.24849156633892 0.91666666666667 35.453 > 97 103 Cl 0.00000000000000 0.25150843366108 0.08333333333333 35.453 > 103 104 Cl 0.50000000000000 0.25150843366108 0.08333333333333 35.453 > 103 105 Cl 0.00000000000000 0.25150843366108 0.41666666666667 35.453 > 103 106 Cl 0.50000000000000 0.25150843366108 0.41666666666667 35.453 > 103 107 Cl 0.00000000000000 0.25150843366108 0.75000000000000 35.453 > 103 108 Cl 0.50000000000000 0.25150843366108 0.75000000000000 35.453 > 103 109 Cl 0.00000000000000 0.74849156633892 0.25000000000000 35.453 > 97 110 Cl 0.50000000000000 0.74849156633892 0.25000000000000 35.453 > 97 111 Cl 0.00000000000000 0.74849156633892 0.58333333333333 35.453 > 97 112 Cl 0.50000000000000 0.74849156633892 0.58333333333333 35.453 > 97 113 Cl 0.00000000000000 0.74849156633892 0.91666666666667 35.453 > 97 114 Cl 0.50000000000000 0.74849156633892 0.91666666666667 35.453 > 97 115 Cl 0.25000000000000 0.75150843366108 0.08333333333333 35.453 > 103 116 Cl 0.75000000000000 0.75150843366108 0.08333333333333 35.453 > 103 117 Cl 0.25000000000000 0.75150843366108 0.41666666666667 35.453 > 103 118 Cl 0.75000000000000 0.75150843366108 0.41666666666667 35.453 > 103 119 Cl 0.25000000000000 0.75150843366108 0.75000000000000 35.453 > 103 120 Cl 0.75000000000000 0.75150843366108 0.75000000000000 35.453 > 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.9807137 0.0000000 0.0000000 0.0000000 3.9523164 0.0000000 0.0000000 0.0000000 4.5540290 -------------------------- Born effective charges -------------------------- 1 O -2.0928897 0.0000000 0.0000000 0.0000000 -1.8233290 -0.3555886 0.0000000 -1.0352645 -2.8563694 2 O -2.0928897 0.0000000 0.0000000 0.0000000 -1.8233290 0.3555886 0.0000000 1.0352645 -2.8563694 3 O -2.0928897 0.0000000 0.0000000 0.0000000 -1.8233290 0.3555886 0.0000000 1.0352645 -2.8563694 4 O -2.0928897 0.0000000 0.0000000 0.0000000 -1.8233290 -0.3555886 0.0000000 -1.0352645 -2.8563694 5 Sb 2.5561538 0.0000000 0.0000000 0.0000000 2.2828903 0.0000000 0.0000000 0.0000000 4.7803493 6 Sb 2.5561538 0.0000000 0.0000000 0.0000000 2.2828903 0.0000000 0.0000000 0.0000000 4.7803493 7 Ba 3.0677430 0.0000000 0.0000000 0.0000000 2.7407453 0.0000000 0.0000000 0.0000000 2.5256845 8 Ba 3.0677430 0.0000000 0.0000000 0.0000000 2.7407453 0.0000000 0.0000000 0.0000000 2.5256845 9 Cl -1.4381174 0.0000000 0.0000000 0.0000000 -1.3769776 0.0000000 0.0000000 0.0000000 -1.5932949 10 Cl -1.4381174 0.0000000 0.0000000 0.0000000 -1.3769776 0.0000000 0.0000000 0.0000000 -1.5932949 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xyx) -0.00000000 (xyx) -0.00000000 (xxy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 9 ] 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: 0.70, Number of G-points: 295, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/125) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.546 ( 0.000 0.000 0.000) 0.000 2.695 ( 0.000 0.000 0.000) 0.000 2.699 ( 0.000 0.000 0.000) 0.000 3.057 ( 0.000 0.000 0.000) 0.000 3.192 ( 0.000 0.000 0.000) 0.000 3.391 ( 0.000 0.000 0.000) 0.000 3.470 ( 0.000 0.000 0.000) 0.000 3.557 ( 0.000 0.000 0.000) 0.000 3.654 ( 0.000 0.000 0.000) 0.000 3.669 ( 0.000 0.000 0.000) 0.000 4.179 ( 0.000 0.000 0.000) 0.000 4.689 ( 0.000 0.000 0.000) 0.000 4.876 ( 0.000 0.000 0.000) 0.000 4.955 ( 0.000 0.000 0.000) 0.000 6.471 ( 0.000 0.000 0.000) 0.000 6.877 ( 0.000 0.000 0.000) 0.000 7.199 ( 0.000 0.000 0.000) 0.000 7.973 ( 0.000 0.000 0.000) 0.000 10.315 ( 0.000 0.000 0.000) 0.000 10.561 ( 0.000 0.000 0.000) 0.000 11.711 ( 0.000 0.000 0.000) 0.000 12.616 ( 0.000 0.000 0.000) 0.000 12.828 ( 0.000 0.000 0.000) 0.000 13.852 ( 0.000 0.000 0.000) 0.000 15.711 ( 0.000 0.000 0.000) 0.000 16.916 ( 0.000 0.000 0.000) 0.000 17.550 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/125) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.357 ( 12.545 -13.252 0.000) 18.248 0.413 ( 18.884 -5.452 0.000) 19.655 0.844 ( 38.415 -10.267 0.000) 39.763 2.509 ( -3.991 0.116 0.000) 3.993 2.625 ( -6.701 0.980 0.000) 6.772 2.705 ( 1.346 1.622 0.000) 2.108 2.999 ( -5.524 0.688 0.000) 5.567 3.315 ( 2.726 10.666 0.000) 11.009 3.391 ( 2.527 2.877 0.000) 3.829 3.558 ( 6.169 -0.209 0.000) 6.173 3.591 ( -4.444 -0.440 0.000) 4.465 3.646 ( -0.706 0.230 0.000) 0.743 3.785 ( -5.235 -21.932 0.000) 22.548 4.653 ( -2.395 -0.710 0.000) 2.498 4.948 ( 0.198 0.478 0.000) 0.517 4.965 ( 6.700 -0.140 0.000) 6.701 5.127 ( -1.393 11.708 0.000) 11.791 6.458 ( -1.112 0.343 0.000) 1.164 6.874 ( -0.376 -0.112 0.000) 0.393 7.186 ( -1.317 0.032 0.000) 1.318 8.056 ( 8.222 -0.747 0.000) 8.256 10.302 ( -1.316 -0.012 0.000) 1.316 10.660 ( 10.017 -0.041 0.000) 10.017 11.735 ( -12.439 -17.166 0.000) 21.199 12.624 ( 0.854 0.065 0.000) 0.856 13.885 ( 3.259 -0.049 0.000) 3.260 14.871 ( 32.979 66.554 0.000) 74.277 15.679 ( -3.231 0.025 0.000) 3.231 16.898 ( -2.026 -0.528 0.000) 2.094 17.722 ( -16.159 -30.007 0.000) 34.081 ======================= Grid point 2 (3/125) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( 12.282 -12.499 0.000) 17.524 0.807 ( 17.768 -4.946 0.000) 18.444 1.605 ( 32.240 -7.212 0.000) 33.037 2.386 ( -8.709 0.109 0.000) 8.710 2.434 ( -11.374 2.624 0.000) 11.672 2.720 ( 2.095 2.445 0.000) 3.220 2.861 ( -6.452 2.065 0.000) 6.775 3.311 ( 4.650 6.208 0.000) 7.757 3.428 ( 2.108 -0.933 0.000) 2.306 3.522 ( -2.136 1.384 0.000) 2.545 3.615 ( -2.003 -0.048 0.000) 2.004 3.688 ( 6.525 0.242 0.000) 6.530 3.865 ( -2.680 -13.483 0.000) 13.746 4.641 ( 0.020 -1.676 0.000) 1.676 4.934 ( -0.875 0.439 0.000) 0.979 4.941 ( -8.085 9.944 0.000) 12.816 5.110 ( 7.613 0.449 0.000) 7.626 6.427 ( -1.637 0.549 0.000) 1.726 6.865 ( -0.599 -0.172 0.000) 0.623 7.153 ( -2.052 0.050 0.000) 2.053 8.285 ( 14.372 -1.424 0.000) 14.442 10.269 ( -1.986 -0.016 0.000) 1.986 10.914 ( 15.658 -0.055 0.000) 15.658 11.607 ( -14.110 -11.591 0.000) 18.260 12.644 ( 1.276 0.096 0.000) 1.280 13.967 ( 4.965 -0.189 0.000) 4.969 14.935 ( 19.059 32.159 0.000) 37.382 15.594 ( -5.457 0.036 0.000) 5.457 16.852 ( -3.383 -0.929 0.000) 3.508 17.660 ( -9.250 -11.517 0.000) 14.772 ======================= Grid point 3 (4/125) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( 11.721 -10.858 0.000) 15.977 1.171 ( 16.301 -4.161 0.000) 16.824 2.070 ( 7.022 2.571 0.000) 7.477 2.167 ( -12.832 4.522 0.000) 13.605 2.218 ( -5.367 -1.771 0.000) 5.652 2.739 ( 1.868 2.084 0.000) 2.799 2.821 ( 6.007 -2.275 0.000) 6.423 3.361 ( 4.537 4.153 0.000) 6.151 3.445 ( -1.881 -0.141 0.000) 1.886 3.518 ( 0.401 -0.935 0.000) 1.017 3.580 ( -0.202 -2.822 0.000) 2.829 3.790 ( 3.991 0.961 0.000) 4.105 3.929 ( 0.273 -7.960 0.000) 7.964 4.657 ( -12.372 9.657 0.000) 15.694 4.675 ( 1.532 -2.049 0.000) 2.558 4.909 ( -1.125 0.653 0.000) 1.300 5.231 ( 5.384 0.557 0.000) 5.413 6.393 ( -1.367 0.496 0.000) 1.454 6.855 ( -0.550 -0.153 0.000) 0.571 7.114 ( -1.843 0.044 0.000) 1.844 8.592 ( 15.270 -1.568 0.000) 15.351 10.232 ( -1.719 -0.013 0.000) 1.719 11.210 ( 14.222 -0.040 0.000) 14.222 11.418 ( -13.934 -7.616 0.000) 15.880 12.667 ( 1.093 0.082 0.000) 1.096 14.062 ( 4.413 -0.296 0.000) 4.422 15.022 ( 12.446 17.348 0.000) 21.351 15.486 ( -5.435 0.030 0.000) 5.435 16.794 ( -3.319 -1.004 0.000) 3.467 17.582 ( -5.998 -4.554 0.000) 7.531 ======================= Grid point 4 (5/125) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( 7.797 -6.251 0.000) 9.993 1.482 ( 11.745 -2.566 0.000) 12.022 1.907 ( -8.482 4.076 0.000) 9.410 1.918 ( -9.766 1.596 0.000) 9.896 2.198 ( -0.757 1.926 0.000) 2.069 2.752 ( 0.745 0.806 0.000) 1.098 3.079 ( 12.230 -3.723 0.000) 12.785 3.361 ( -4.414 1.247 0.000) 4.587 3.411 ( 0.834 1.216 0.000) 1.475 3.478 ( -1.692 0.359 0.000) 1.730 3.695 ( 4.346 -6.539 0.000) 7.851 3.800 ( -1.008 3.150 0.000) 3.307 4.051 ( 7.114 -5.199 0.000) 8.811 4.329 ( -12.779 7.936 0.000) 15.042 4.718 ( 1.031 -1.077 0.000) 1.491 4.885 ( -0.705 0.468 0.000) 0.847 5.298 ( 1.924 0.251 0.000) 1.941 6.371 ( -0.520 0.198 0.000) 0.556 6.849 ( -0.223 -0.061 0.000) 0.232 7.088 ( -0.739 0.018 0.000) 0.739 8.831 ( 7.124 -0.708 0.000) 7.160 10.209 ( -0.672 -0.005 0.000) 0.672 11.255 ( -6.469 -2.669 0.000) 6.998 11.409 ( 5.778 -0.014 0.000) 5.778 12.681 ( 0.424 0.032 0.000) 0.426 14.126 ( 1.773 -0.158 0.000) 1.780 15.087 ( 4.564 5.659 0.000) 7.270 15.407 ( -2.351 0.011 0.000) 2.351 16.754 ( -1.419 -0.468 0.000) 1.494 17.526 ( -2.199 -1.140 0.000) 2.476 ======================= Grid point 10 (6/125) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.583 ( 15.243 -0.000 0.000) 15.243 0.768 ( 19.423 -0.000 0.000) 19.423 1.534 ( 35.842 -0.000 0.000) 35.842 2.388 ( -8.825 0.000 0.000) 8.825 2.458 ( -10.934 0.000 0.000) 10.934 2.742 ( 1.626 -0.000 0.000) 1.626 2.883 ( -6.625 0.000 0.000) 6.625 3.346 ( 1.321 -0.000 0.000) 1.321 3.500 ( 0.078 -0.000 0.000) 0.078 3.508 ( -1.755 0.000 0.000) 1.755 3.620 ( -1.670 0.000 0.000) 1.670 3.689 ( 2.713 -0.000 0.000) 2.713 3.694 ( 6.845 -0.000 0.000) 6.845 4.626 ( -0.013 0.000 0.000) 0.013 4.937 ( -0.887 0.000 0.000) 0.887 5.039 ( -10.284 0.000 0.000) 10.284 5.114 ( 7.664 -0.000 0.000) 7.664 6.432 ( -1.697 0.000 0.000) 1.697 6.864 ( -0.575 0.000 0.000) 0.575 7.153 ( -2.059 0.000 0.000) 2.059 8.269 ( 14.203 -0.000 0.000) 14.203 10.269 ( -1.983 0.000 0.000) 1.983 10.913 ( 15.670 -0.000 0.000) 15.670 11.493 ( -9.958 0.000 0.000) 9.958 12.645 ( 1.261 -0.000 0.000) 1.261 13.965 ( 4.919 -0.000 0.000) 4.919 15.279 ( 2.169 -0.000 0.000) 2.169 15.595 ( -5.463 0.000 0.000) 5.463 16.855 ( -2.794 0.000 0.000) 2.794 17.514 ( -1.570 0.000 0.000) 1.570 ======================= Grid point 11 (7/125) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 14.740 -4.711 0.000) 15.475 1.128 ( 17.775 -1.037 0.000) 17.805 2.097 ( 17.916 0.640 0.000) 17.927 2.190 ( -9.991 -0.938 0.000) 10.035 2.226 ( -12.180 1.894 0.000) 12.326 2.762 ( 0.693 0.606 0.000) 0.920 2.806 ( 2.003 -0.018 0.000) 2.003 3.392 ( 2.188 -0.983 0.000) 2.398 3.457 ( -0.757 2.450 0.000) 2.564 3.503 ( -0.024 -0.881 0.000) 0.882 3.566 ( -3.172 0.658 0.000) 3.240 3.777 ( 3.019 -3.429 0.000) 4.569 3.831 ( 6.718 -1.194 0.000) 6.824 4.650 ( 2.028 -0.746 0.000) 2.161 4.781 ( -14.438 3.942 0.000) 14.967 4.917 ( -1.194 0.196 0.000) 1.210 5.238 ( 5.236 0.216 0.000) 5.240 6.399 ( -1.546 0.216 0.000) 1.561 6.853 ( -0.488 -0.060 0.000) 0.492 7.114 ( -1.860 0.018 0.000) 1.861 8.565 ( 15.372 -1.057 0.000) 15.408 10.232 ( -1.713 -0.005 0.000) 1.713 11.209 ( 14.243 -0.016 0.000) 14.243 11.317 ( -9.632 -3.215 0.000) 10.154 12.668 ( 1.058 0.033 0.000) 1.059 14.058 ( 4.414 -0.137 0.000) 4.416 15.259 ( 0.718 7.929 0.000) 7.961 15.486 ( -5.448 0.012 0.000) 5.448 16.798 ( -2.337 0.874 0.000) 2.495 17.503 ( -1.971 -3.377 0.000) 3.910 ======================= Grid point 12 (8/125) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( 13.079 -5.140 0.000) 14.053 1.446 ( 13.524 -1.389 0.000) 13.595 1.953 ( -9.541 1.948 0.000) 9.738 1.983 ( -9.956 3.822 0.000) 10.664 2.223 ( -3.044 0.950 0.000) 3.189 2.757 ( -1.009 -0.116 0.000) 1.016 3.029 ( 15.559 -1.885 0.000) 15.673 3.383 ( -3.717 1.129 0.000) 3.885 3.426 ( -1.403 0.411 0.000) 1.462 3.495 ( -1.434 1.428 0.000) 2.024 3.588 ( 4.780 -5.273 0.000) 7.117 3.836 ( 1.614 0.902 0.000) 1.849 3.972 ( 6.442 -3.328 0.000) 7.251 4.447 ( -15.685 5.046 0.000) 16.477 4.703 ( 2.569 -0.569 0.000) 2.631 4.890 ( -1.291 0.192 0.000) 1.305 5.302 ( 1.550 0.165 0.000) 1.558 6.374 ( -0.802 0.170 0.000) 0.820 6.848 ( -0.127 -0.039 0.000) 0.133 7.088 ( -0.767 0.012 0.000) 0.767 8.811 ( 7.733 -1.246 0.000) 7.833 10.209 ( -0.664 -0.002 0.000) 0.664 11.218 ( -1.842 -1.515 0.000) 2.384 11.409 ( 5.799 -0.010 0.000) 5.799 12.682 ( 0.374 0.021 0.000) 0.375 14.122 ( 1.941 -0.176 0.000) 1.949 15.169 ( -5.412 3.364 0.000) 6.372 15.407 ( -2.369 0.007 0.000) 2.369 16.765 ( 0.095 1.391 0.000) 1.394 17.500 ( -0.193 -1.580 0.000) 1.592 ======================= Grid point 13 (9/125) ======================= q-point: (-0.56 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( 1.456 2.401 0.000) 2.808 1.527 ( -7.177 2.291 0.000) 7.534 1.867 ( 3.258 -0.185 0.000) 3.263 1.912 ( 8.180 1.099 0.000) 8.254 2.155 ( -2.580 -3.003 0.000) 3.959 2.728 ( -2.709 -1.728 0.000) 3.213 3.152 ( -7.184 4.358 0.000) 8.403 3.335 ( 1.537 -2.009 0.000) 2.530 3.396 ( -0.585 -0.087 0.000) 0.591 3.482 ( 1.256 0.790 0.000) 1.483 3.731 ( 2.731 -4.539 0.000) 5.297 3.805 ( -1.376 5.873 0.000) 6.032 4.122 ( -2.005 0.332 0.000) 2.033 4.200 ( 2.965 -4.123 0.000) 5.078 4.739 ( 1.022 1.264 0.000) 1.626 4.874 ( -0.278 -0.701 0.000) 0.754 5.294 ( -2.363 -0.217 0.000) 2.373 6.368 ( 0.198 -0.114 0.000) 0.228 6.850 ( 0.333 0.055 0.000) 0.337 7.087 ( 0.708 -0.015 0.000) 0.708 8.833 ( -6.464 -0.434 0.000) 6.479 10.209 ( 0.682 0.005 0.000) 0.682 11.304 ( 11.314 2.646 0.000) 11.619 11.409 ( -5.753 0.011 0.000) 5.753 12.681 ( -0.482 -0.028 0.000) 0.483 14.127 ( -1.556 0.030 0.000) 1.556 14.987 ( -14.548 -5.236 0.000) 15.462 15.407 ( 2.331 -0.010 0.000) 2.331 16.780 ( 3.083 2.242 0.000) 3.811 17.537 ( 3.702 0.160 0.000) 3.706 ======================= Grid point 14 (10/125) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( -7.861 11.357 0.000) 13.813 1.277 ( -12.310 7.729 0.000) 14.535 2.009 ( -4.038 -4.257 0.000) 5.867 2.083 ( 13.355 -4.610 0.000) 14.128 2.237 ( 8.984 0.264 0.000) 8.988 2.689 ( -3.595 -3.449 0.000) 4.982 2.893 ( -10.312 5.842 0.000) 11.852 3.289 ( -6.625 -3.735 0.000) 7.605 3.432 ( 1.533 -1.281 0.000) 1.998 3.523 ( 1.486 -0.480 0.000) 1.561 3.644 ( -5.509 2.856 0.000) 6.206 3.789 ( -1.161 2.090 0.000) 2.391 4.059 ( 2.863 6.355 0.000) 6.970 4.467 ( 10.687 -11.372 0.000) 15.606 4.719 ( -0.756 2.857 0.000) 2.955 4.893 ( 0.970 -1.264 0.000) 1.594 5.220 ( -5.625 -0.650 0.000) 5.662 6.384 ( 1.103 -0.494 0.000) 1.209 6.858 ( 0.644 0.175 0.000) 0.667 7.113 ( 1.816 -0.050 0.000) 1.817 8.610 ( -15.301 0.476 0.000) 15.309 10.233 ( 1.728 0.016 0.000) 1.729 11.211 ( -14.190 0.044 0.000) 14.190 11.559 ( 18.862 7.903 0.000) 20.450 12.665 ( -1.146 -0.094 0.000) 1.150 14.067 ( -4.380 0.254 0.000) 4.388 14.716 ( -23.622 -16.223 0.000) 28.657 15.485 ( 5.414 -0.034 0.000) 5.414 16.833 ( 4.693 3.091 0.000) 5.620 17.642 ( 8.362 2.196 0.000) 8.645 ======================= Grid point 15 (11/125) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( -12.724 11.535 0.000) 17.174 0.963 ( -8.244 15.679 0.000) 17.714 1.739 ( -23.391 6.611 0.000) 24.307 2.374 ( 12.369 -3.918 0.000) 12.975 2.392 ( 7.593 1.164 0.000) 7.682 2.658 ( -3.231 -4.540 0.000) 5.573 2.827 ( 5.044 -1.600 0.000) 5.291 3.198 ( -6.661 -5.773 0.000) 8.814 3.458 ( -3.055 0.330 0.000) 3.073 3.488 ( 0.153 -1.894 0.000) 1.900 3.613 ( 1.190 -0.341 0.000) 1.238 3.703 ( -5.031 2.572 0.000) 5.650 4.074 ( 5.119 9.453 0.000) 10.750 4.681 ( -0.149 2.833 0.000) 2.837 4.745 ( 7.506 -11.076 0.000) 13.380 4.921 ( 0.847 -0.986 0.000) 1.300 5.099 ( -7.455 -0.692 0.000) 7.487 6.415 ( 1.536 -0.741 0.000) 1.706 6.869 ( 0.659 0.266 0.000) 0.711 7.151 ( 2.035 -0.076 0.000) 2.037 8.304 ( -15.161 0.557 0.000) 15.171 10.269 ( 1.994 0.026 0.000) 1.994 10.915 ( -15.626 0.083 0.000) 15.627 11.835 ( 19.229 13.057 0.000) 23.243 12.642 ( -1.314 -0.148 0.000) 1.322 13.971 ( -5.090 0.219 0.000) 5.095 14.376 ( -33.377 -28.683 0.000) 44.009 15.593 ( 5.442 -0.055 0.000) 5.442 16.894 ( 4.520 3.504 0.000) 5.719 17.812 ( 13.057 5.469 0.000) 14.156 ======================= Grid point 16 (12/125) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( -11.037 15.135 0.000) 18.732 0.666 ( -6.425 19.492 0.000) 20.524 1.119 ( -27.178 18.741 0.000) 33.013 2.502 ( 3.784 -0.800 0.000) 3.867 2.594 ( 7.197 -2.500 0.000) 7.618 2.650 ( -1.726 -4.537 0.000) 4.854 2.983 ( 7.344 -1.343 0.000) 7.465 3.149 ( -4.573 -6.902 0.000) 8.279 3.398 ( -0.980 -0.079 0.000) 0.983 3.551 ( 1.286 -2.919 0.000) 3.189 3.573 ( -4.885 1.088 0.000) 5.004 3.636 ( 0.276 -0.927 0.000) 0.967 4.089 ( 6.845 10.888 0.000) 12.861 4.677 ( 1.937 1.862 0.000) 2.687 4.918 ( 0.262 -9.160 0.000) 9.163 4.935 ( -1.639 -1.050 0.000) 1.947 4.968 ( -4.942 0.093 0.000) 4.943 6.449 ( 1.193 -0.690 0.000) 1.378 6.877 ( 0.400 0.285 0.000) 0.491 7.185 ( 1.311 -0.081 0.000) 1.313 8.063 ( -9.345 -0.062 0.000) 9.345 10.302 ( 1.320 0.030 0.000) 1.320 10.661 ( -10.001 0.104 0.000) 10.001 12.077 ( 22.675 17.517 0.000) 28.653 12.622 ( -0.870 -0.163 0.000) 0.885 13.876 ( -31.413 -22.194 0.000) 38.462 13.894 ( -25.450 -16.792 0.000) 30.491 15.679 ( 3.224 -0.062 0.000) 3.225 16.936 ( 2.860 3.343 0.000) 4.400 18.049 ( 18.523 8.013 0.000) 20.182 ======================= Grid point 17 (13/125) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.331 ( -0.000 18.638 0.000) 18.638 0.406 ( -0.000 22.774 0.000) 22.774 0.544 ( -0.000 30.637 0.000) 30.637 2.543 ( 0.000 -0.447 0.000) 0.447 2.666 ( 0.000 -3.327 0.000) 3.327 2.683 ( 0.000 -1.596 0.000) 1.596 3.063 ( -0.000 0.481 0.000) 0.481 3.140 ( 0.000 -4.793 0.000) 4.793 3.430 ( -0.000 3.504 0.000) 3.504 3.452 ( 0.000 -2.406 0.000) 2.406 3.635 ( 0.000 -3.695 0.000) 3.695 3.643 ( 0.000 -1.206 0.000) 1.206 4.183 ( -0.000 0.409 0.000) 0.409 4.698 ( -0.000 0.983 0.000) 0.983 4.874 ( 0.000 -0.224 0.000) 0.224 4.887 ( -0.000 0.441 0.000) 0.441 4.954 ( 0.000 -0.171 0.000) 0.171 6.467 ( 0.000 -0.475 0.000) 0.475 6.879 ( -0.000 0.224 0.000) 0.224 7.199 ( 0.000 -0.064 0.000) 0.064 7.970 ( 0.000 -0.350 0.000) 0.350 10.315 ( -0.000 0.024 0.000) 0.024 10.561 ( -0.000 0.087 0.000) 0.087 12.614 ( 0.000 -0.130 0.000) 0.130 12.699 ( 0.000 -1.129 0.000) 1.129 12.828 ( -0.000 0.073 0.000) 0.073 13.853 ( -0.000 0.050 0.000) 0.050 15.711 ( 0.000 -0.050 0.000) 0.050 16.939 ( -0.000 2.530 0.000) 2.530 18.308 ( 0.000 -1.753 0.000) 1.753 ======================= Grid point 20 (14/125) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 14.804 -0.000 0.000) 14.804 1.434 ( 13.808 -0.000 0.000) 13.808 1.972 ( -9.013 0.000 0.000) 9.013 2.020 ( -10.027 0.000 0.000) 10.027 2.231 ( -3.975 0.000 0.000) 3.975 2.754 ( -1.741 0.000 0.000) 1.741 3.013 ( 16.711 -0.000 0.000) 16.711 3.393 ( -3.785 0.000 0.000) 3.785 3.430 ( -1.000 0.000 0.000) 1.000 3.518 ( -1.399 0.000 0.000) 1.399 3.529 ( 3.648 -0.000 0.000) 3.648 3.840 ( 4.261 -0.000 0.000) 4.261 3.944 ( 4.974 -0.000 0.000) 4.974 4.493 ( -16.713 0.000 0.000) 16.713 4.698 ( 3.148 -0.000 0.000) 3.148 4.892 ( -1.492 0.000 0.000) 1.492 5.303 ( 1.405 -0.000 0.000) 1.405 6.376 ( -0.915 0.000 0.000) 0.915 6.847 ( -0.090 0.000 0.000) 0.090 7.088 ( -0.777 0.000 0.000) 0.777 8.799 ( 8.039 -0.000 0.000) 8.039 10.209 ( -0.661 0.000 0.000) 0.661 11.204 ( 0.066 -0.000 0.000) 0.066 11.409 ( 5.808 -0.000 0.000) 5.808 12.682 ( 0.354 -0.000 0.000) 0.354 14.121 ( 2.003 -0.000 0.000) 2.003 15.199 ( -9.579 0.000 0.000) 9.579 15.408 ( -2.376 0.000 0.000) 2.376 16.781 ( 0.362 -0.000 0.000) 0.362 17.484 ( 0.997 -0.000 0.000) 0.997 ======================= Grid point 21 (15/125) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( 8.750 -0.144 0.000) 8.752 1.554 ( -2.441 0.720 0.000) 2.545 1.884 ( -1.376 1.174 0.000) 1.809 1.950 ( 8.320 2.451 0.000) 8.673 2.099 ( -7.783 -2.717 0.000) 8.243 2.701 ( -4.071 -1.007 0.000) 4.194 3.224 ( -1.270 3.730 0.000) 3.940 3.288 ( -2.526 -3.110 0.000) 4.007 3.406 ( -0.969 0.727 0.000) 1.211 3.504 ( 0.223 1.353 0.000) 1.372 3.656 ( 5.330 -3.234 0.000) 6.234 3.900 ( 3.155 4.715 0.000) 5.673 4.035 ( 3.740 -5.643 0.000) 6.769 4.215 ( -8.900 1.505 0.000) 9.026 4.758 ( 2.911 0.656 0.000) 2.984 4.863 ( -1.478 -0.427 0.000) 1.539 5.291 ( -2.656 -0.085 0.000) 2.658 6.367 ( -0.015 -0.030 0.000) 0.033 6.850 ( 0.404 0.022 0.000) 0.404 7.087 ( 0.687 -0.006 0.000) 0.687 8.823 ( -5.925 -0.416 0.000) 5.940 10.209 ( 0.688 0.002 0.000) 0.688 11.339 ( 14.213 1.110 0.000) 14.257 11.409 ( -5.736 0.004 0.000) 5.736 12.680 ( -0.519 -0.011 0.000) 0.519 14.127 ( -1.393 -0.015 0.000) 1.393 14.920 ( -20.240 -2.098 0.000) 20.348 15.407 ( 2.318 -0.004 0.000) 2.318 16.815 ( 3.631 1.272 0.000) 3.847 17.536 ( 4.592 -0.122 0.000) 4.594 ======================= Grid point 22 (16/125) ======================= q-point: (-0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( -3.992 7.069 0.000) 8.118 1.423 ( -5.982 8.047 0.000) 10.027 1.927 ( -7.911 -4.830 0.000) 9.269 2.020 ( 12.871 -2.414 0.000) 13.096 2.230 ( 13.557 -0.768 0.000) 13.579 2.628 ( -5.201 -3.113 0.000) 6.062 3.008 ( -11.486 6.500 0.000) 13.197 3.234 ( -7.758 -2.596 0.000) 8.180 3.406 ( -0.052 -1.672 0.000) 1.673 3.505 ( -0.809 -1.343 0.000) 1.567 3.659 ( -4.269 -0.208 0.000) 4.274 3.877 ( -0.097 7.058 0.000) 7.059 4.129 ( 2.618 0.454 0.000) 2.657 4.288 ( 11.635 -7.673 0.000) 13.937 4.771 ( 0.099 3.039 0.000) 3.041 4.864 ( 0.632 -1.999 0.000) 2.097 5.210 ( -5.849 -0.433 0.000) 5.865 6.377 ( 0.870 -0.288 0.000) 0.916 6.861 ( 0.726 0.115 0.000) 0.735 7.112 ( 1.793 -0.032 0.000) 1.793 8.611 ( -15.213 -0.198 0.000) 15.214 10.233 ( 1.737 0.011 0.000) 1.737 11.211 ( -14.162 0.028 0.000) 14.162 11.674 ( 22.043 4.817 0.000) 22.563 12.664 ( -1.193 -0.061 0.000) 1.194 14.070 ( -4.305 0.143 0.000) 4.308 14.488 ( -29.809 -9.226 0.000) 31.204 15.485 ( 5.396 -0.022 0.000) 5.396 16.886 ( 5.237 2.494 0.000) 5.801 17.664 ( 9.127 0.587 0.000) 9.146 ======================= Grid point 23 (17/125) ======================= q-point: (-0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( -7.554 15.110 0.000) 16.893 1.220 ( -5.412 12.922 0.000) 14.010 1.788 ( -12.454 -1.783 0.000) 12.581 2.308 ( 13.306 -3.336 0.000) 13.718 2.436 ( 6.739 3.573 0.000) 7.628 2.570 ( -4.565 -5.219 0.000) 6.934 2.815 ( -0.304 0.779 0.000) 0.837 3.110 ( -7.413 -4.608 0.000) 8.728 3.421 ( -1.454 -3.307 0.000) 3.612 3.464 ( -3.385 -1.375 0.000) 3.654 3.609 ( -0.827 -0.003 0.000) 0.827 3.776 ( -4.594 5.152 0.000) 6.903 4.177 ( 2.881 2.083 0.000) 3.555 4.588 ( 12.067 -6.169 0.000) 13.552 4.735 ( -0.438 3.193 0.000) 3.223 4.898 ( 0.873 -1.624 0.000) 1.843 5.087 ( -7.210 -0.602 0.000) 7.235 6.403 ( 1.431 -0.597 0.000) 1.551 6.874 ( 0.729 0.235 0.000) 0.766 7.150 ( 2.015 -0.067 0.000) 2.017 8.306 ( -15.780 -0.189 0.000) 15.781 10.270 ( 2.002 0.024 0.000) 2.002 10.916 ( -15.591 0.072 0.000) 15.591 12.033 ( 21.144 9.089 0.000) 23.015 12.640 ( -1.357 -0.130 0.000) 1.363 13.958 ( -23.424 -9.894 0.000) 25.428 13.988 ( -18.205 -7.268 0.000) 19.602 15.592 ( 5.425 -0.049 0.000) 5.425 16.959 ( 4.863 3.435 0.000) 5.954 17.867 ( 12.778 1.375 0.000) 12.852 ======================= Grid point 24 (18/125) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( -8.533 16.570 0.000) 18.638 0.995 ( -3.852 17.468 0.000) 17.888 1.443 ( -14.735 17.111 0.000) 22.581 2.481 ( 1.584 -1.467 0.000) 2.159 2.545 ( 7.290 -2.999 0.000) 7.883 2.553 ( -1.734 -6.194 0.000) 6.432 2.946 ( 7.900 -2.628 0.000) 8.326 3.054 ( -2.773 -4.759 0.000) 5.508 3.375 ( -2.439 -1.904 0.000) 3.094 3.485 ( 1.181 -3.942 0.000) 4.115 3.595 ( -2.740 -0.296 0.000) 2.756 3.634 ( -4.983 1.951 0.000) 5.351 4.193 ( 1.006 2.197 0.000) 2.417 4.715 ( 1.082 2.365 0.000) 2.601 4.820 ( 7.476 -2.695 0.000) 7.947 4.913 ( -1.748 -1.404 0.000) 2.242 4.968 ( -4.187 0.008 0.000) 4.187 6.436 ( 1.248 -0.732 0.000) 1.446 6.883 ( 0.438 0.327 0.000) 0.546 7.184 ( 1.301 -0.093 0.000) 1.304 8.057 ( -9.959 -0.501 0.000) 9.972 10.302 ( 1.325 0.034 0.000) 1.326 10.663 ( -9.975 0.118 0.000) 9.976 12.317 ( 19.080 10.247 0.000) 21.658 12.619 ( -0.894 -0.186 0.000) 0.913 13.408 ( -39.571 -18.364 0.000) 43.624 13.889 ( -3.484 0.131 0.000) 3.486 15.677 ( 3.214 -0.071 0.000) 3.215 17.002 ( 2.943 3.894 0.000) 4.881 18.107 ( 12.572 0.455 0.000) 12.581 ======================= Grid point 25 (19/125) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( -0.000 16.946 0.000) 16.946 0.787 ( -0.000 20.461 0.000) 20.461 1.062 ( -0.000 28.254 0.000) 28.254 2.520 ( 0.000 -2.533 0.000) 2.533 2.583 ( 0.000 -5.965 0.000) 5.965 2.647 ( 0.000 -2.451 0.000) 2.451 3.058 ( 0.000 -3.909 0.000) 3.909 3.059 ( 0.000 -1.621 0.000) 1.621 3.402 ( 0.000 -2.910 0.000) 2.910 3.490 ( -0.000 3.082 0.000) 3.082 3.550 ( 0.000 -5.599 0.000) 5.599 3.614 ( 0.000 -1.882 0.000) 1.882 4.192 ( -0.000 0.572 0.000) 0.572 4.721 ( -0.000 1.495 0.000) 1.495 4.869 ( 0.000 -0.345 0.000) 0.345 4.896 ( -0.000 0.528 0.000) 0.528 4.950 ( 0.000 -0.297 0.000) 0.297 6.456 ( 0.000 -0.720 0.000) 0.720 6.884 ( -0.000 0.346 0.000) 0.346 7.197 ( 0.000 -0.099 0.000) 0.099 7.962 ( 0.000 -0.536 0.000) 0.536 10.315 ( -0.000 0.037 0.000) 0.037 10.563 ( -0.000 0.133 0.000) 0.133 12.611 ( 0.000 -0.200 0.000) 0.200 12.673 ( 0.000 -1.765 0.000) 1.765 12.830 ( -0.000 0.113 0.000) 0.113 13.854 ( -0.000 0.076 0.000) 0.076 15.709 ( 0.000 -0.077 0.000) 0.077 16.997 ( -0.000 3.864 0.000) 3.864 18.267 ( 0.000 -2.676 0.000) 2.676 ======================= Grid point 30 (20/125) ======================= q-point: (-0.67 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( -1.914 0.000 0.000) 1.914 1.508 ( -0.754 0.000 0.000) 0.754 1.873 ( -12.800 0.000 0.000) 12.800 2.000 ( 12.138 -0.000 0.000) 12.138 2.222 ( 15.378 -0.000 0.000) 15.378 2.598 ( -5.919 0.000 0.000) 5.919 3.079 ( -10.769 0.000 0.000) 10.769 3.205 ( -8.689 0.000 0.000) 8.689 3.385 ( -1.233 0.000 0.000) 1.233 3.491 ( -1.937 0.000 0.000) 1.937 3.656 ( -2.539 0.000 0.000) 2.539 3.983 ( -3.550 0.000 0.000) 3.550 4.073 ( 6.411 -0.000 0.000) 6.411 4.238 ( 11.410 -0.000 0.000) 11.410 4.818 ( 2.695 -0.000 0.000) 2.695 4.827 ( -1.766 0.000 0.000) 1.766 5.206 ( -5.940 0.000 0.000) 5.940 6.374 ( 0.776 -0.000 0.000) 0.776 6.862 ( 0.759 -0.000 0.000) 0.759 7.112 ( 1.783 -0.000 0.000) 1.783 8.609 ( -15.121 0.000 0.000) 15.121 10.233 ( 1.740 -0.000 0.000) 1.740 11.211 ( -14.151 0.000 0.000) 14.151 11.717 ( 23.092 -0.000 0.000) 23.092 12.663 ( -1.211 0.000 0.000) 1.211 14.072 ( -4.236 0.000 0.000) 4.236 14.406 ( -31.730 0.000 0.000) 31.730 15.485 ( 5.389 -0.000 0.000) 5.389 16.909 ( 5.307 -0.000 0.000) 5.307 17.669 ( 9.284 -0.000 0.000) 9.284 ======================= Grid point 32 (21/125) ======================= q-point: (-0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( -3.666 5.277 0.000) 6.425 1.456 ( -3.960 14.453 0.000) 14.985 1.679 ( -7.243 -10.028 0.000) 12.370 2.267 ( 13.768 -1.263 0.000) 13.826 2.488 ( 10.530 1.684 0.000) 10.664 2.495 ( -5.613 -2.614 0.000) 6.192 2.860 ( -7.410 3.548 0.000) 8.216 3.030 ( -9.172 -4.075 0.000) 10.036 3.370 ( -1.435 -1.849 0.000) 2.340 3.445 ( -2.838 -0.621 0.000) 2.905 3.610 ( -2.101 0.063 0.000) 2.102 3.858 ( -7.055 3.264 0.000) 7.774 4.165 ( 2.532 -1.834 0.000) 3.126 4.532 ( 15.901 -0.994 0.000) 15.932 4.786 ( -1.106 2.174 0.000) 2.440 4.868 ( 1.313 -1.571 0.000) 2.047 5.080 ( -7.003 -0.232 0.000) 7.007 6.396 ( 1.357 -0.225 0.000) 1.376 6.877 ( 0.775 0.093 0.000) 0.780 7.149 ( 2.002 -0.027 0.000) 2.002 8.302 ( -15.972 -0.171 0.000) 15.973 10.270 ( 2.008 0.010 0.000) 2.008 10.917 ( -15.567 0.028 0.000) 15.567 12.143 ( 21.638 3.253 0.000) 21.881 12.638 ( -1.385 -0.051 0.000) 1.386 13.768 ( -36.577 -5.773 0.000) 37.030 13.979 ( -5.204 0.027 0.000) 5.204 15.592 ( 5.413 -0.019 0.000) 5.413 17.003 ( 4.874 1.391 0.000) 5.069 17.877 ( 12.209 0.144 0.000) 12.210 ======================= Grid point 33 (22/125) ======================= q-point: (-0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( -11.695 12.046 0.000) 16.789 1.253 ( -2.483 11.232 0.000) 11.503 1.674 ( 0.592 8.327 0.000) 8.348 2.444 ( -3.209 -5.398 0.000) 6.280 2.472 ( -4.670 1.175 0.000) 4.816 2.502 ( 8.649 -1.887 0.000) 8.853 2.906 ( 7.655 -1.735 0.000) 7.849 2.959 ( -2.611 -5.991 0.000) 6.535 3.348 ( -1.532 -1.006 0.000) 1.832 3.427 ( -0.204 -2.460 0.000) 2.468 3.578 ( -1.637 -0.938 0.000) 1.887 3.678 ( -8.752 2.183 0.000) 9.020 4.202 ( 0.459 -0.375 0.000) 0.593 4.754 ( -0.050 1.965 0.000) 1.966 4.799 ( 10.565 -0.286 0.000) 10.569 4.888 ( -1.088 -1.347 0.000) 1.732 4.968 ( -3.891 -0.016 0.000) 3.891 6.425 ( 1.258 -0.462 0.000) 1.341 6.888 ( 0.471 0.215 0.000) 0.518 7.182 ( 1.291 -0.062 0.000) 1.292 8.048 ( -10.067 -0.389 0.000) 10.074 10.303 ( 1.330 0.023 0.000) 1.330 10.665 ( -9.953 0.077 0.000) 9.953 12.449 ( 14.606 5.065 0.000) 15.459 12.616 ( -0.916 -0.121 0.000) 0.924 13.182 ( -30.130 -8.298 0.000) 31.252 13.891 ( -3.543 0.080 0.000) 3.543 15.676 ( 3.205 -0.046 0.000) 3.205 17.061 ( 2.890 2.546 0.000) 3.852 18.100 ( 9.999 -0.720 0.000) 10.025 ======================= Grid point 34 (23/125) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( -0.000 13.018 0.000) 13.018 1.108 ( -0.000 15.710 0.000) 15.710 1.516 ( -0.000 23.001 0.000) 23.001 2.453 ( 0.000 -4.714 0.000) 4.714 2.468 ( 0.000 -6.743 0.000) 6.743 2.604 ( 0.000 -2.188 0.000) 2.188 2.987 ( 0.000 -6.546 0.000) 6.546 3.014 ( 0.000 -1.223 0.000) 1.223 3.365 ( 0.000 -1.214 0.000) 1.214 3.459 ( 0.000 -4.247 0.000) 4.247 3.534 ( -0.000 1.824 0.000) 1.824 3.582 ( 0.000 -1.656 0.000) 1.656 4.202 ( -0.000 0.458 0.000) 0.458 4.747 ( -0.000 1.323 0.000) 1.323 4.863 ( 0.000 -0.304 0.000) 0.304 4.904 ( -0.000 0.333 0.000) 0.333 4.944 ( 0.000 -0.311 0.000) 0.311 6.444 ( 0.000 -0.626 0.000) 0.626 6.890 ( -0.000 0.307 0.000) 0.307 7.196 ( 0.000 -0.088 0.000) 0.088 7.952 ( 0.000 -0.470 0.000) 0.470 10.316 ( -0.000 0.033 0.000) 0.033 10.566 ( -0.000 0.117 0.000) 0.117 12.608 ( 0.000 -0.176 0.000) 0.176 12.642 ( 0.000 -1.588 0.000) 1.588 12.832 ( -0.000 0.100 0.000) 0.100 13.855 ( -0.000 0.066 0.000) 0.066 15.708 ( 0.000 -0.067 0.000) 0.067 17.063 ( -0.000 3.387 0.000) 3.387 18.222 ( 0.000 -2.343 0.000) 2.343 ======================= Grid point 41 (24/125) ======================= q-point: (-0.56 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( -15.394 0.000 0.000) 15.394 1.358 ( -1.933 0.000 0.000) 1.933 1.738 ( 10.498 -0.000 0.000) 10.498 2.391 ( -3.594 0.000 0.000) 3.594 2.484 ( 8.875 -0.000 0.000) 8.875 2.499 ( -9.199 0.000 0.000) 9.199 2.878 ( -4.084 0.000 0.000) 4.084 2.902 ( 8.673 -0.000 0.000) 8.673 3.340 ( -0.538 0.000 0.000) 0.538 3.405 ( -0.830 0.000 0.000) 0.830 3.569 ( -1.883 0.000 0.000) 1.883 3.698 ( -9.887 0.000 0.000) 9.887 4.197 ( 1.272 -0.000 0.000) 1.272 4.774 ( -0.829 0.000 0.000) 0.829 4.797 ( 11.015 -0.000 0.000) 11.015 4.873 ( -0.452 0.000 0.000) 0.452 4.968 ( -3.816 0.000 0.000) 3.816 6.421 ( 1.257 -0.000 0.000) 1.257 6.890 ( 0.485 -0.000 0.000) 0.485 7.182 ( 1.287 -0.000 0.000) 1.287 8.045 ( -10.060 0.000 0.000) 10.060 10.303 ( 1.331 -0.000 0.000) 1.331 10.666 ( -9.944 0.000 0.000) 9.944 12.494 ( 12.837 -0.000 0.000) 12.837 12.615 ( -0.925 0.000 0.000) 0.925 13.109 ( -26.988 0.000 0.000) 26.988 13.892 ( -3.563 0.000 0.000) 3.563 15.676 ( 3.202 -0.000 0.000) 3.202 17.084 ( 2.858 -0.000 0.000) 2.858 18.093 ( 9.301 -0.000 0.000) 9.301 ======================= Grid point 43 (25/125) ======================= q-point: (-0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( -0.000 5.236 0.000) 5.236 1.310 ( -0.000 6.472 0.000) 6.472 1.825 ( -0.000 10.511 0.000) 10.511 2.372 ( 0.000 -3.434 0.000) 3.434 2.381 ( 0.000 -2.655 0.000) 2.655 2.576 ( 0.000 -0.872 0.000) 0.872 2.867 ( 0.000 -5.233 0.000) 5.233 3.006 ( 0.000 -0.041 0.000) 0.041 3.349 ( 0.000 -0.649 0.000) 0.649 3.414 ( 0.000 -0.938 0.000) 0.938 3.550 ( 0.000 -0.018 0.000) 0.018 3.565 ( 0.000 -0.065 0.000) 0.065 4.207 ( -0.000 0.171 0.000) 0.171 4.764 ( -0.000 0.531 0.000) 0.531 4.859 ( 0.000 -0.120 0.000) 0.120 4.908 ( -0.000 0.100 0.000) 0.100 4.940 ( 0.000 -0.142 0.000) 0.142 6.436 ( 0.000 -0.245 0.000) 0.245 6.894 ( -0.000 0.122 0.000) 0.122 7.194 ( 0.000 -0.035 0.000) 0.035 7.946 ( 0.000 -0.186 0.000) 0.186 10.316 ( -0.000 0.013 0.000) 0.013 10.567 ( -0.000 0.046 0.000) 0.046 12.606 ( 0.000 -0.069 0.000) 0.069 12.622 ( 0.000 -0.637 0.000) 0.637 12.833 ( -0.000 0.039 0.000) 0.039 13.856 ( -0.000 0.026 0.000) 0.026 15.707 ( 0.000 -0.027 0.000) 0.027 17.106 ( -0.000 1.335 0.000) 1.335 18.192 ( 0.000 -0.923 0.000) 0.923 ======================= Grid point 85 (26/125) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.323 ( 0.000 0.000 16.696) 16.696 0.473 ( 0.000 0.000 23.292) 23.292 1.064 ( 0.000 0.000 50.687) 50.687 2.515 ( 0.000 0.000 -3.420) 3.420 2.660 ( 0.000 0.000 -3.762) 3.762 2.725 ( 0.000 0.000 2.359) 2.359 3.072 ( 0.000 0.000 1.729) 1.729 3.200 ( 0.000 0.000 0.931) 0.931 3.365 ( 0.000 0.000 -1.997) 1.997 3.458 ( 0.000 0.000 -1.097) 1.097 3.575 ( 0.000 0.000 1.870) 1.870 3.626 ( 0.000 0.000 -3.868) 3.868 3.643 ( 0.000 0.000 -1.015) 1.015 4.138 ( 0.000 0.000 -3.786) 3.786 4.945 ( 0.000 0.000 -1.014) 1.014 5.100 ( 0.000 0.000 1.933) 1.933 5.276 ( 0.000 0.000 36.458) 36.458 6.215 ( 0.000 0.000 -16.010) 16.010 7.152 ( 0.000 0.000 -4.752) 4.752 7.434 ( 0.000 0.000 31.290) 31.290 8.015 ( 0.000 0.000 3.982) 3.982 10.638 ( 0.000 0.000 7.434) 7.434 11.614 ( 0.000 0.000 -9.565) 9.565 12.514 ( 0.000 0.000 -8.484) 8.484 12.896 ( 0.000 0.000 5.205) 5.205 13.814 ( 0.000 0.000 -3.724) 3.724 15.529 ( 0.000 0.000 8.753) 8.753 15.765 ( 0.000 0.000 5.279) 5.279 16.893 ( 0.000 0.000 -2.264) 2.264 17.499 ( 0.000 0.000 -5.015) 5.015 ======================= Grid point 86 (27/125) ======================= q-point: ( 0.11 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( 13.111 -0.276 16.661) 21.203 0.770 ( 23.911 -6.131 11.980) 27.438 1.214 ( 13.827 -7.859 40.399) 43.416 2.485 ( -3.379 -0.111 -2.771) 4.371 2.610 ( -4.933 0.480 -2.310) 5.468 2.727 ( 0.438 1.275 2.003) 2.415 3.008 ( -6.202 0.022 1.237) 6.325 3.275 ( 6.224 7.721 -3.018) 10.367 3.366 ( 0.234 -2.418 -1.124) 2.676 3.521 ( 5.028 -0.749 -3.220) 6.018 3.577 ( -2.016 0.311 -0.525) 2.106 3.629 ( -1.173 -1.500 -2.102) 2.837 3.662 ( -0.072 -10.632 -4.757) 11.648 4.306 ( 11.363 0.418 -13.863) 17.930 4.940 ( -0.523 0.323 -0.778) 0.992 5.039 ( -3.686 1.137 6.336) 7.418 5.372 ( 7.333 0.967 30.090) 30.986 6.192 ( -1.637 0.935 -15.454) 15.568 7.140 ( -1.177 0.020 -4.605) 4.753 7.392 ( -2.945 0.714 33.369) 33.506 8.094 ( 8.187 -0.164 3.846) 9.047 10.736 ( 9.956 -0.046 7.376) 12.390 11.521 ( -7.888 7.592 2.975) 11.345 12.075 ( -46.438 -5.150 56.389) 73.230 12.600 ( -0.425 0.138 0.250) 0.512 13.847 ( 3.311 -0.047 -3.685) 4.954 15.028 ( 5.019 51.228 14.463) 53.467 15.734 ( -3.500 -0.262 5.238) 6.305 16.871 ( -2.443 -0.937 -2.622) 3.705 17.585 ( -6.955 -18.823 -10.180) 22.501 ======================= Grid point 87 (28/125) ======================= q-point: ( 0.22 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( 15.730 -1.903 10.381) 18.943 1.142 ( 11.348 -7.786 26.108) 29.514 1.699 ( 25.247 -5.832 12.447) 28.747 2.385 ( -7.395 -0.403 -0.397) 7.417 2.476 ( -7.754 1.437 2.466) 8.262 2.717 ( 0.224 2.316 -0.036) 2.327 2.867 ( -6.861 0.901 0.945) 6.984 3.311 ( 4.818 5.267 -0.614) 7.164 3.407 ( 1.640 -1.112 -1.845) 2.707 3.531 ( -0.924 1.083 1.231) 1.882 3.600 ( -2.019 0.006 -1.525) 2.530 3.643 ( 6.152 -0.083 -4.165) 7.430 3.761 ( -0.668 -11.709 -7.365) 13.849 4.437 ( 3.512 2.255 -15.013) 15.583 4.902 ( -2.967 2.420 2.424) 4.532 4.968 ( -2.430 0.113 2.922) 3.802 5.491 ( 6.372 1.780 31.313) 32.005 6.148 ( -1.990 0.881 -15.421) 15.574 7.110 ( -1.831 0.050 -4.247) 4.626 7.338 ( -2.142 0.206 33.376) 33.446 8.318 ( 14.272 -0.860 3.303) 14.674 10.987 ( 15.240 -0.076 7.163) 16.840 11.201 ( -12.299 7.984 54.752) 56.682 11.596 ( -19.326 -12.229 13.756) 26.688 12.634 ( 2.527 0.099 -1.036) 2.733 13.931 ( 5.145 -0.162 -3.499) 6.224 14.892 ( 13.329 29.560 -2.891) 32.555 15.644 ( -5.889 -0.206 4.827) 7.617 16.820 ( -3.781 -1.173 -3.094) 5.024 17.560 ( -7.563 -9.282 -9.215) 15.108 ======================= Grid point 88 (29/125) ======================= q-point: ( 0.33 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( 15.885 -2.641 7.176) 17.630 1.401 ( 8.971 -7.702 25.472) 28.082 2.051 ( 6.698 2.977 -0.520) 7.348 2.203 ( -11.773 0.558 1.367) 11.865 2.338 ( -5.032 1.291 11.165) 12.314 2.707 ( 0.447 1.463 -2.600) 3.017 2.833 ( 6.048 -3.295 1.301) 7.009 3.365 ( 4.338 4.122 -0.811) 6.039 3.427 ( -1.528 -2.049 -1.726) 3.084 3.537 ( 1.870 -0.326 2.228) 2.927 3.559 ( -1.647 -1.073 -1.751) 2.632 3.739 ( 3.035 0.026 -5.000) 5.849 3.848 ( 2.131 -6.548 -6.166) 9.243 4.398 ( -4.571 5.177 -13.694) 15.337 4.813 ( -2.963 1.588 5.651) 6.575 4.941 ( -1.073 -0.401 1.665) 2.021 5.584 ( 4.792 1.470 32.407) 32.793 6.106 ( -1.675 0.512 -15.896) 15.992 7.075 ( -1.652 0.064 -3.867) 4.205 7.307 ( -1.197 -0.093 32.446) 32.468 8.617 ( 15.045 -1.140 2.536) 15.300 10.991 ( -5.113 2.451 59.720) 59.988 11.269 ( 8.528 -1.623 5.469) 10.259 11.378 ( -9.448 -5.866 2.627) 11.427 12.676 ( 1.801 0.111 0.698) 1.935 14.030 ( 4.721 -0.254 -3.076) 5.640 14.934 ( 11.106 16.353 -8.142) 21.379 15.529 ( -5.934 -0.147 4.126) 7.229 16.756 ( -3.746 -1.143 -3.687) 5.379 17.487 ( -5.662 -3.849 -9.079) 11.372 ======================= Grid point 89 (30/125) ======================= q-point: ( 0.44 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.531 ( 13.257 -2.481 6.341) 14.903 1.593 ( 4.723 -3.645 20.098) 20.965 1.924 ( -12.112 2.068 1.708) 12.405 2.076 ( -0.079 0.851 9.662) 9.700 2.210 ( -5.240 2.946 4.708) 7.636 2.702 ( 0.136 0.631 -4.317) 4.365 3.084 ( 11.118 -3.605 0.320) 11.692 3.362 ( -4.622 0.548 -0.426) 4.674 3.392 ( 0.300 1.159 -1.383) 1.830 3.536 ( 0.250 0.562 4.622) 4.663 3.639 ( 3.505 -5.118 -5.319) 8.171 3.745 ( -1.067 2.171 -5.062) 5.611 3.977 ( 6.970 -4.029 -6.262) 10.199 4.195 ( -9.851 5.997 -8.609) 14.391 4.779 ( -0.379 0.092 4.034) 4.053 4.929 ( -0.427 -0.144 2.397) 2.439 5.640 ( 1.853 0.576 32.853) 32.910 6.080 ( -0.698 0.151 -16.498) 16.513 7.052 ( -0.665 0.031 -3.635) 3.696 7.293 ( -0.393 -0.072 31.957) 31.960 8.849 ( 6.978 -0.533 1.878) 7.245 10.927 ( -0.860 0.544 63.438) 63.446 11.171 ( -6.926 -2.564 -6.761) 10.013 11.494 ( 5.560 -0.017 8.282) 9.975 12.697 ( 0.587 0.062 1.450) 1.566 14.099 ( 1.956 -0.138 -2.605) 3.260 14.993 ( 4.419 5.368 -9.102) 11.454 15.443 ( -2.604 -0.053 3.471) 4.340 16.709 ( -1.633 -0.521 -4.217) 4.552 17.430 ( -2.161 -0.972 -9.190) 9.491 ======================= Grid point 95 (31/125) ======================= q-point: ( 0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( 16.159 -0.000 11.069) 19.587 1.069 ( 11.840 -0.000 29.019) 31.341 1.640 ( 29.242 -0.000 13.939) 32.394 2.382 ( -7.554 0.000 -0.959) 7.614 2.490 ( -7.478 0.000 1.644) 7.656 2.738 ( -0.214 0.000 -0.038) 0.217 2.874 ( -7.354 0.000 -0.323) 7.361 3.341 ( 0.867 -0.000 -0.620) 1.066 3.443 ( 3.397 -0.000 -5.189) 6.202 3.537 ( -1.447 0.000 2.369) 2.776 3.601 ( 1.918 -0.000 -5.408) 5.738 3.617 ( -0.565 0.000 -0.101) 0.574 3.650 ( 6.382 -0.000 -3.861) 7.459 4.456 ( 3.895 -0.000 -14.548) 15.060 4.930 ( -0.729 0.000 -0.727) 1.029 4.964 ( -4.958 0.000 5.054) 7.079 5.508 ( 6.163 -0.000 30.312) 30.932 6.157 ( -2.294 0.000 -15.281) 15.452 7.110 ( -1.831 0.000 -4.245) 4.623 7.341 ( -2.409 0.000 33.390) 33.477 8.308 ( 14.026 -0.000 3.697) 14.505 10.986 ( 15.316 -0.000 6.926) 16.810 11.347 ( -23.633 0.000 79.535) 82.972 11.409 ( -9.185 0.000 -8.070) 12.226 12.635 ( 2.503 -0.000 -1.014) 2.700 13.929 ( 5.106 -0.000 -3.477) 6.177 15.198 ( -0.740 0.000 -5.962) 6.008 15.642 ( -5.816 0.000 4.610) 7.421 16.815 ( -3.175 0.000 -3.574) 4.781 17.449 ( -2.226 0.000 -6.363) 6.741 ======================= Grid point 96 (32/125) ======================= q-point: ( 0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 16.330 -0.050 7.762) 18.081 1.300 ( 11.157 -3.394 28.865) 31.132 2.088 ( 11.764 1.134 0.706) 11.840 2.203 ( -10.857 -0.314 1.312) 10.941 2.356 ( -4.785 0.689 9.872) 10.992 2.721 ( -0.942 0.434 -3.222) 3.385 2.797 ( 2.492 -1.135 -0.532) 2.790 3.376 ( 1.563 -1.303 -1.790) 2.710 3.452 ( 0.503 3.550 -1.433) 3.861 3.507 ( -1.872 -2.186 0.227) 2.887 3.581 ( -0.643 2.329 1.859) 3.049 3.694 ( 2.934 -4.462 -6.405) 8.339 3.790 ( 7.267 -0.352 -3.417) 8.038 4.457 ( -3.567 1.629 -14.241) 14.771 4.849 ( -4.504 2.077 6.096) 7.859 4.922 ( -1.267 -1.443 0.444) 1.971 5.605 ( 4.243 0.729 32.212) 32.499 6.113 ( -2.009 0.234 -15.862) 15.990 7.076 ( -1.670 0.018 -3.840) 4.188 7.306 ( -1.257 -0.008 32.416) 32.440 8.599 ( 15.085 -0.681 3.107) 15.417 11.040 ( -8.313 2.577 65.908) 66.480 11.213 ( -3.282 -3.591 -2.192) 5.335 11.318 ( 7.410 -1.091 6.285) 9.778 12.677 ( 1.786 0.041 0.724) 1.928 14.027 ( 4.715 -0.120 -3.025) 5.603 15.157 ( 0.441 7.445 -9.392) 11.992 15.527 ( -5.856 -0.070 3.922) 7.048 16.753 ( -2.818 0.438 -4.193) 5.071 17.421 ( -2.410 -2.712 -7.821) 8.622 ======================= Grid point 97 (33/125) ======================= q-point: ( 0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.499 ( 13.981 -1.047 7.692) 15.991 1.532 ( 9.268 -2.921 22.590) 24.592 1.967 ( -10.959 2.307 1.633) 11.317 2.097 ( -2.976 1.211 5.231) 6.139 2.252 ( -6.901 1.792 6.543) 9.677 2.698 ( -1.690 -0.805 -5.004) 5.342 3.031 ( 14.978 -2.252 0.216) 15.148 3.369 ( -3.467 0.438 -1.393) 3.762 3.414 ( -1.423 1.236 -1.132) 2.199 3.554 ( 1.789 -0.580 0.136) 1.885 3.558 ( 2.002 -2.053 1.841) 3.408 3.761 ( 1.385 -0.359 -6.799) 6.948 3.924 ( 6.223 -1.736 -3.629) 7.410 4.283 ( -11.094 3.701 -11.109) 16.131 4.791 ( -0.337 1.171 5.239) 5.378 4.914 ( -0.892 -1.439 1.489) 2.255 5.651 ( 1.068 0.597 32.963) 32.986 6.082 ( -0.952 0.121 -16.586) 16.613 7.052 ( -0.717 0.009 -3.620) 3.690 7.292 ( -0.277 -0.015 31.922) 31.923 8.836 ( 7.486 -0.821 2.292) 7.871 10.935 ( -2.342 0.328 64.769) 64.813 11.134 ( -2.184 -1.598 -7.498) 7.971 11.494 ( 5.618 -0.012 8.272) 10.000 12.698 ( 0.497 0.035 1.481) 1.562 14.096 ( 2.093 -0.163 -2.575) 3.322 15.073 ( -4.880 3.395 -9.288) 11.027 15.443 ( -2.514 -0.036 3.388) 4.219 16.716 ( -0.181 0.979 -4.615) 4.721 17.408 ( -0.468 -1.321 -8.815) 8.926 ======================= Grid point 98 (34/125) ======================= q-point: (-0.56 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( -9.286 2.642 5.711) 11.217 1.646 ( 0.885 2.091 18.438) 18.577 1.908 ( 10.755 0.540 1.548) 10.879 2.077 ( -2.648 1.036 13.602) 13.896 2.150 ( 1.971 -3.895 2.527) 5.044 2.674 ( -2.203 -2.366 -4.611) 5.631 3.153 ( -5.796 4.084 -0.148) 7.092 3.335 ( 0.300 -2.484 -1.060) 2.718 3.391 ( 1.938 1.108 -0.024) 2.233 3.535 ( -0.915 0.297 4.690) 4.787 3.691 ( 4.523 -3.160 -3.916) 6.766 3.729 ( -2.769 4.442 -7.255) 8.947 4.044 ( -4.423 1.896 -9.807) 10.924 4.092 ( 4.435 -4.139 -3.690) 7.100 4.789 ( 0.706 1.162 3.391) 3.654 4.917 ( -0.130 -1.532 2.361) 2.817 5.633 ( -2.686 -0.195 32.703) 32.814 6.077 ( 0.429 -0.103 -16.418) 16.424 7.051 ( 0.603 -0.043 -3.672) 3.722 7.294 ( 0.538 0.109 32.043) 32.048 8.852 ( -6.402 -0.185 1.894) 6.679 10.918 ( 0.249 -0.476 63.412) 63.414 11.216 ( 10.998 2.306 -7.701) 13.623 11.494 ( -5.486 0.012 8.279) 9.932 12.696 ( -0.695 -0.063 1.407) 1.571 14.100 ( -1.773 0.012 -2.637) 3.178 14.901 ( -13.811 -4.729 -8.422) 16.854 15.444 ( 2.696 0.046 3.565) 4.470 16.733 ( 3.203 1.918 -4.489) 5.839 17.440 ( 3.455 0.143 -9.337) 9.956 ======================= Grid point 99 (35/125) ======================= q-point: (-0.44 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( -13.314 6.586 4.876) 15.634 1.550 ( -5.258 8.570 22.501) 24.646 1.987 ( -5.811 -4.262 -1.177) 7.302 2.186 ( 13.431 -1.040 2.962) 13.793 2.308 ( 7.618 -2.345 10.947) 13.542 2.661 ( -1.890 -3.755 -2.336) 4.809 2.920 ( -9.475 6.413 2.378) 11.686 3.292 ( -5.818 -3.841 -0.470) 6.987 3.450 ( 1.748 0.080 0.527) 1.828 3.525 ( -0.899 -1.052 1.388) 1.960 3.604 ( -3.699 2.449 -3.745) 5.806 3.747 ( -0.492 2.212 -4.024) 4.618 3.969 ( 2.288 6.586 -8.374) 10.897 4.280 ( 5.423 -7.975 -11.121) 14.720 4.801 ( 1.643 0.207 4.587) 4.876 4.933 ( 0.440 -1.326 1.894) 2.353 5.560 ( -5.408 -1.163 32.418) 32.887 6.097 ( 1.265 -0.487 -15.905) 15.962 7.074 ( 1.614 -0.099 -3.939) 4.258 7.309 ( 1.184 0.202 32.576) 32.598 8.632 ( -15.013 0.530 2.234) 15.188 10.959 ( 3.577 -1.232 61.054) 61.171 11.282 ( -12.998 0.351 6.729) 14.641 11.490 ( 17.696 6.155 -3.098) 18.990 12.673 ( -1.821 -0.140 0.650) 1.939 14.035 ( -4.700 0.207 -3.151) 5.662 14.645 ( -21.858 -15.345 -6.686) 27.531 15.531 ( 6.020 0.147 4.406) 7.462 16.793 ( 4.956 2.806 -3.890) 6.897 17.538 ( 7.752 1.932 -9.870) 12.698 ======================= Grid point 100 (36/125) ======================= q-point: (-0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( -12.742 8.415 6.638) 16.650 1.319 ( -9.837 11.686 21.907) 26.706 1.795 ( -16.087 3.664 8.164) 18.409 2.401 ( 6.888 1.447 0.784) 7.082 2.447 ( 8.102 -1.630 5.113) 9.718 2.659 ( -1.803 -4.058 0.151) 4.443 2.847 ( 4.732 -1.027 2.380) 5.395 3.213 ( -6.150 -5.170 0.922) 8.087 3.435 ( -2.983 0.563 -2.187) 3.741 3.505 ( 0.136 -1.719 2.009) 2.648 3.594 ( 1.064 -0.627 -1.885) 2.253 3.667 ( -4.478 3.088 -3.214) 6.319 3.967 ( 4.653 11.005 -10.077) 15.631 4.377 ( -1.506 -4.357 -15.514) 16.184 4.861 ( 3.547 -2.062 4.866) 6.364 4.955 ( 0.705 -1.393 1.466) 2.141 5.457 ( -6.578 -1.835 32.652) 33.358 6.130 ( 1.466 -1.028 -15.759) 15.860 7.109 ( 1.824 -0.114 -4.295) 4.668 7.336 ( 1.742 -0.010 33.390) 33.435 8.331 ( -14.855 0.553 2.912) 15.148 10.989 ( -15.029 0.134 7.910) 16.984 11.094 ( 7.791 -4.303 59.375) 60.038 11.793 ( 21.135 9.940 2.617) 23.501 12.631 ( -2.587 -0.152 -1.089) 2.811 13.934 ( -5.249 0.177 -3.555) 6.342 14.356 ( -28.435 -28.297 -0.948) 40.127 15.648 ( 5.951 0.236 5.250) 7.939 16.861 ( 4.706 3.216 -3.263) 6.567 17.690 ( 11.123 5.001 -11.339) 16.653 ======================= Grid point 101 (37/125) ======================= q-point: (-0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( -10.050 9.441 10.767) 17.495 0.943 ( -18.517 12.748 10.865) 24.968 1.426 ( -10.302 14.404 32.470) 36.985 2.486 ( 3.219 -0.114 -1.871) 3.725 2.597 ( 5.364 -0.901 -0.989) 5.529 2.675 ( -0.638 -4.592 2.055) 5.071 2.996 ( 7.233 -1.839 1.557) 7.624 3.155 ( -4.913 -5.241 0.818) 7.231 3.392 ( -0.356 -0.085 -0.484) 0.607 3.536 ( -4.316 1.470 -3.058) 5.490 3.550 ( 0.605 -1.980 0.232) 2.083 3.621 ( 0.291 -0.958 -1.366) 1.694 3.941 ( 4.944 15.841 -13.686) 21.511 4.297 ( -8.959 -0.264 -15.256) 17.694 4.929 ( 1.408 -0.810 0.453) 1.687 5.001 ( 2.593 -2.995 4.509) 6.002 5.347 ( -6.362 -1.560 32.946) 33.591 6.168 ( 1.126 -1.621 -15.639) 15.763 7.139 ( 1.179 -0.085 -4.602) 4.751 7.376 ( 2.041 -0.845 33.977) 34.048 8.097 ( -8.860 0.009 3.609) 9.566 10.738 ( -9.960 0.115 7.398) 12.408 11.349 ( 10.510 -9.714 43.162) 45.473 12.187 ( 31.859 6.230 22.120) 39.282 12.595 ( -0.084 -0.442 -0.570) 0.726 13.848 ( -3.420 0.004 -3.650) 5.002 14.054 ( -37.990 -46.695 19.085) 63.150 15.738 ( 3.510 0.270 5.712) 6.709 16.908 ( 2.951 3.058 -2.797) 5.087 17.858 ( 12.411 9.318 -16.050) 22.326 ======================= Grid point 102 (38/125) ======================= q-point: (-0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( -0.000 12.993 11.402) 17.287 0.579 ( -0.000 12.061 16.468) 20.412 1.204 ( -0.000 14.131 44.727) 46.907 2.517 ( -0.000 0.040 -3.036) 3.036 2.655 ( 0.000 -0.502 -3.079) 3.120 2.707 ( 0.000 -3.101 2.518) 3.994 3.083 ( -0.000 1.058 2.302) 2.534 3.137 ( 0.000 -5.626 -0.129) 5.627 3.413 ( -0.000 4.032 -1.182) 4.202 3.444 ( 0.000 -2.207 -0.926) 2.393 3.599 ( 0.000 -2.216 -2.411) 3.275 3.631 ( 0.000 -1.307 -1.107) 1.713 3.843 ( -0.000 22.657 -19.513) 29.901 4.142 ( -0.000 0.449 -3.730) 3.757 4.943 ( 0.000 -0.217 -0.880) 0.906 5.071 ( 0.000 -3.129 2.586) 4.059 5.274 ( 0.000 -0.199 36.473) 36.474 6.196 ( 0.000 -1.842 -15.649) 15.757 7.151 ( 0.000 -0.047 -4.731) 4.731 7.414 ( 0.000 -1.732 33.022) 33.068 8.012 ( 0.000 -0.323 4.005) 4.018 10.638 ( -0.000 0.084 7.431) 7.431 11.539 ( 0.000 -7.953 10.737) 13.362 12.513 ( 0.000 -0.074 -8.458) 8.458 12.896 ( -0.000 0.037 5.197) 5.197 13.814 ( -0.000 0.053 -3.721) 3.721 14.029 ( 0.000 -93.937 85.308) 126.892 15.770 ( -0.000 0.228 5.725) 5.729 16.914 ( -0.000 2.282 -2.494) 3.381 17.908 ( -0.000 16.784 -24.542) 29.732 ======================= Grid point 105 (39/125) ======================= q-point: ( 0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.493 ( 13.601 -0.000 5.602) 14.710 1.503 ( 11.134 -0.000 26.438) 28.687 1.989 ( -9.780 0.000 1.754) 9.936 2.109 ( -4.566 0.000 3.235) 5.596 2.268 ( -7.267 0.000 7.315) 10.311 2.688 ( -2.469 0.000 -5.574) 6.096 3.011 ( 16.514 -0.000 -0.035) 16.514 3.374 ( -3.138 0.000 -1.971) 3.706 3.430 ( -1.446 0.000 -0.822) 1.663 3.514 ( 3.827 -0.000 -1.297) 4.041 3.572 ( -1.306 0.000 4.821) 4.995 3.752 ( 3.800 -0.000 -7.600) 8.497 3.912 ( 5.164 -0.000 -2.614) 5.788 4.316 ( -11.319 0.000 -11.933) 16.447 4.807 ( -0.445 0.000 6.516) 6.532 4.895 ( -1.050 0.000 0.217) 1.072 5.657 ( 0.733 -0.000 32.999) 33.007 6.083 ( -1.060 0.000 -16.625) 16.659 7.052 ( -0.736 0.000 -3.618) 3.692 7.292 ( -0.235 0.000 31.919) 31.920 8.827 ( 7.713 -0.000 2.580) 8.133 10.938 ( -3.309 0.000 65.789) 65.872 11.119 ( 0.121 -0.000 -8.352) 8.353 11.493 ( 5.640 -0.000 8.266) 10.007 12.699 ( 0.463 -0.000 1.491) 1.561 14.094 ( 2.142 -0.000 -2.563) 3.340 15.104 ( -8.778 0.000 -9.231) 12.738 15.442 ( -2.476 0.000 3.355) 4.170 16.728 ( 0.172 -0.000 -5.011) 5.014 17.394 ( 0.507 -0.000 -8.561) 8.576 ======================= Grid point 106 (40/125) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.611 ( -3.646 0.921 5.652) 6.789 1.667 ( 4.309 0.463 19.266) 19.748 1.942 ( 8.510 2.574 0.100) 8.891 2.078 ( 1.611 -3.251 6.823) 7.728 2.103 ( -7.562 0.908 9.980) 12.554 2.635 ( -3.572 -1.490 -5.472) 6.703 3.221 ( 0.003 3.529 -0.559) 3.573 3.285 ( -2.368 -3.033 -0.833) 3.937 3.416 ( 0.117 1.191 -0.589) 1.334 3.541 ( -1.693 0.304 4.402) 4.726 3.639 ( 5.811 -2.049 -1.335) 6.305 3.797 ( 2.347 2.670 -10.292) 10.889 3.988 ( 2.234 -3.303 -3.710) 5.447 4.108 ( -6.779 1.494 -7.075) 9.912 4.816 ( 1.342 1.555 3.636) 4.176 4.883 ( -0.829 -1.809 1.507) 2.496 5.632 ( -3.225 -0.003 32.597) 32.756 6.076 ( 0.261 -0.033 -16.377) 16.379 7.050 ( 0.562 -0.021 -3.706) 3.749 7.296 ( 0.637 0.054 32.124) 32.130 8.847 ( -5.968 -0.229 2.151) 6.348 10.912 ( 0.216 -0.183 63.923) 63.923 11.245 ( 13.137 0.915 -9.000) 15.951 11.494 ( -5.434 0.004 8.267) 9.893 12.696 ( -0.769 -0.027 1.373) 1.574 14.100 ( -1.632 -0.022 -2.658) 3.119 14.841 ( -19.249 -1.847 -7.764) 20.838 15.445 ( 2.753 0.018 3.625) 4.552 16.763 ( 3.810 1.072 -4.964) 6.349 17.439 ( 4.216 -0.101 -9.318) 10.228 ======================= Grid point 107 (41/125) ======================= q-point: (-0.56 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( -8.257 8.380 3.235) 12.201 1.668 ( -1.027 3.606 18.870) 19.239 1.915 ( -9.776 -3.079 0.569) 10.266 2.178 ( 13.498 0.293 4.342) 14.183 2.257 ( 10.048 -3.200 10.412) 14.819 2.590 ( -3.095 -3.691 -2.879) 5.611 3.040 ( -9.794 6.589 2.214) 12.010 3.235 ( -6.842 -2.624 -0.173) 7.330 3.429 ( -0.299 -2.144 0.356) 2.194 3.507 ( -2.103 -0.743 2.114) 3.073 3.625 ( -3.909 0.356 -3.456) 5.230 3.832 ( 1.824 6.844 -4.383) 8.329 4.063 ( 4.970 3.792 -9.755) 11.586 4.130 ( 5.402 -8.790 -7.435) 12.717 4.817 ( 0.611 1.599 2.987) 3.443 4.899 ( 0.277 -2.387 1.772) 2.986 5.545 ( -5.844 -0.539 32.289) 32.818 6.090 ( 0.962 -0.280 -15.885) 15.916 7.072 ( 1.574 -0.077 -4.026) 4.323 7.313 ( 1.219 0.176 32.759) 32.782 8.636 ( -14.912 0.016 2.342) 15.095 10.945 ( 3.034 -0.441 63.277) 63.351 11.286 ( -13.692 0.117 6.987) 15.372 11.577 ( 20.462 3.533 -8.223) 22.334 12.671 ( -1.837 -0.102 0.597) 1.934 14.037 ( -4.633 0.115 -3.213) 5.639 14.430 ( -28.106 -8.682 -5.589) 29.943 15.534 ( 6.080 0.087 4.626) 7.640 16.840 ( 5.492 2.224 -4.384) 7.371 17.558 ( 8.491 0.535 -10.123) 13.223 ======================= Grid point 108 (42/125) ======================= q-point: (-0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( -8.218 13.443 2.674) 15.981 1.526 ( -8.149 11.301 19.360) 23.852 1.792 ( -7.229 -4.244 3.316) 9.015 2.415 ( 9.368 -0.814 1.212) 9.481 2.426 ( 5.526 -0.844 6.648) 8.686 2.593 ( -0.762 -2.723 1.265) 3.098 2.850 ( -1.733 1.989 3.647) 4.501 3.133 ( -6.217 -4.203 1.873) 7.734 3.415 ( -3.615 -2.352 -1.756) 4.657 3.476 ( -1.126 -1.518 2.615) 3.227 3.585 ( -0.639 -0.324 -2.370) 2.476 3.745 ( -4.182 5.256 -2.644) 7.218 4.119 ( 4.460 5.212 -6.793) 9.654 4.302 ( 4.824 -3.108 -17.421) 18.342 4.833 ( 1.865 -1.121 4.495) 4.994 4.925 ( 0.389 -1.812 0.571) 1.939 5.431 ( -6.587 -1.091 33.178) 33.843 6.115 ( 1.081 -0.734 -16.064) 16.117 7.106 ( 1.803 -0.132 -4.401) 4.758 7.338 ( 1.525 0.166 33.524) 33.559 8.336 ( -15.337 0.047 2.968) 15.622 10.992 ( -14.889 0.159 8.755) 17.273 11.042 ( 5.556 -1.863 62.798) 63.071 11.935 ( 20.819 6.154 -7.124) 22.848 12.629 ( -2.657 -0.135 -1.144) 2.896 13.929 ( -13.313 -4.650 -2.943) 14.405 13.963 ( -25.430 -12.496 -1.805) 28.392 15.652 ( 5.997 0.174 5.645) 8.237 16.919 ( 5.013 3.113 -3.794) 7.015 17.742 ( 11.372 1.424 -11.725) 16.396 ======================= Grid point 109 (43/125) ======================= q-point: (-0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( -6.573 14.938 4.549) 16.942 1.188 ( -13.816 14.599 8.175) 21.699 1.657 ( -4.181 10.464 23.832) 26.361 2.477 ( 1.547 -1.229 -0.090) 1.978 2.568 ( 2.203 -3.905 0.327) 4.495 2.597 ( 1.730 -1.733 3.567) 4.327 2.943 ( 6.145 -3.537 0.088) 7.091 3.088 ( -2.052 -3.304 3.637) 5.325 3.369 ( -1.701 -1.811 -0.747) 2.595 3.497 ( 0.729 -3.188 1.508) 3.602 3.571 ( -2.922 0.204 -2.230) 3.682 3.617 ( -3.913 1.607 -1.379) 4.449 4.137 ( 2.622 5.241 -6.381) 8.663 4.331 ( -0.740 5.456 -22.309) 22.979 4.906 ( 3.011 -2.530 3.181) 5.058 4.947 ( 0.346 -2.433 0.260) 2.471 5.324 ( -5.334 -1.040 34.664) 35.087 6.142 ( 0.763 -1.269 -16.303) 16.370 7.137 ( 1.174 -0.149 -4.676) 4.823 7.367 ( 1.428 -0.257 34.176) 34.206 8.094 ( -9.434 -0.285 3.670) 10.127 10.740 ( -9.964 0.127 7.420) 12.424 11.216 ( 8.354 -5.419 62.886) 63.669 12.274 ( 21.204 3.639 1.381) 21.558 12.585 ( -1.409 -0.737 -2.317) 2.810 13.467 ( -36.359 -22.241 7.673) 43.307 13.851 ( -3.511 0.107 -3.703) 5.104 15.743 ( 3.524 0.247 6.224) 7.156 16.968 ( 3.001 3.535 -3.345) 5.717 17.942 ( 10.234 1.705 -14.987) 18.228 ======================= Grid point 110 (44/125) ======================= q-point: (-0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( -0.000 14.753 6.644) 16.180 0.863 ( -0.000 19.128 6.830) 20.311 1.487 ( -0.000 16.625 35.006) 38.753 2.507 ( 0.000 -1.498 -1.729) 2.288 2.619 ( 0.000 -6.036 1.507) 6.221 2.644 ( 0.000 -0.936 -0.014) 0.937 3.040 ( 0.000 -4.870 -1.584) 5.122 3.094 ( 0.000 -0.400 3.976) 3.996 3.395 ( 0.000 -2.903 -0.914) 3.043 3.480 ( -0.000 3.319 -0.662) 3.384 3.543 ( 0.000 -3.982 0.069) 3.983 3.601 ( 0.000 -1.984 -1.280) 2.361 4.152 ( -0.000 0.618 -3.609) 3.662 4.195 ( -0.000 16.509 -27.353) 31.949 4.938 ( 0.000 -0.279 -0.571) 0.635 4.999 ( 0.000 -4.824 2.193) 5.299 5.269 ( 0.000 -0.305 36.513) 36.514 6.163 ( 0.000 -1.716 -16.064) 16.156 7.150 ( 0.000 -0.126 -4.753) 4.755 7.389 ( 0.000 -0.980 34.261) 34.275 8.005 ( 0.000 -0.495 4.063) 4.093 10.640 ( -0.000 0.129 7.424) 7.425 11.381 ( 0.000 -8.660 48.936) 49.696 12.511 ( 0.000 -0.115 -8.392) 8.392 12.897 ( -0.000 0.058 5.175) 5.175 12.963 ( 0.000 -34.558 43.207) 55.327 13.815 ( -0.000 0.081 -3.715) 3.715 15.775 ( -0.000 0.278 6.238) 6.244 16.966 ( -0.000 3.499 -3.004) 4.611 18.043 ( -0.000 2.160 -19.076) 19.198 ======================= Grid point 115 (45/125) ======================= q-point: (-0.67 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.539 ( -2.542 0.000 2.994) 3.927 1.672 ( -3.147 0.000 12.748) 13.131 1.895 ( -11.038 0.000 6.363) 12.740 2.195 ( 13.499 -0.000 -2.319) 13.697 2.212 ( 10.285 -0.000 16.954) 19.830 2.554 ( -3.492 0.000 -3.318) 4.817 3.113 ( -8.683 0.000 1.862) 8.880 3.205 ( -8.049 0.000 -0.034) 8.049 3.402 ( -1.466 0.000 -0.142) 1.473 3.501 ( -2.480 0.000 2.814) 3.751 3.627 ( -3.073 0.000 -3.076) 4.348 3.949 ( -3.588 0.000 -2.721) 4.502 3.995 ( 12.328 -0.000 -10.055) 15.908 4.099 ( 4.594 -0.000 -7.875) 9.117 4.848 ( -1.499 0.000 1.682) 2.253 4.861 ( 1.998 -0.000 2.254) 3.012 5.540 ( -6.006 0.000 32.220) 32.775 6.088 ( 0.851 -0.000 -15.872) 15.895 7.071 ( 1.556 -0.000 -4.065) 4.353 7.315 ( 1.241 -0.000 32.846) 32.869 8.635 ( -14.842 0.000 2.452) 15.043 10.941 ( 2.918 -0.000 64.222) 64.288 11.287 ( -13.818 0.000 7.050) 15.513 11.608 ( 21.219 -0.000 -10.272) 23.574 12.670 ( -1.843 0.000 0.572) 1.929 14.039 ( -4.564 0.000 -3.235) 5.594 14.353 ( -30.079 0.000 -5.154) 30.517 15.534 ( 6.099 -0.000 4.707) 7.704 16.861 ( 5.585 -0.000 -4.617) 7.247 17.562 ( 8.653 -0.000 -10.162) 13.347 ======================= Grid point 117 (46/125) ======================= q-point: (-0.56 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( -4.931 14.199 0.682) 15.046 1.655 ( -4.140 -10.961 0.514) 11.728 1.681 ( -6.645 5.314 19.544) 21.316 2.379 ( 2.864 -2.292 -4.145) 5.535 2.410 ( 8.972 -0.452 11.014) 14.213 2.571 ( 6.218 -0.374 1.523) 6.412 2.917 ( -7.858 4.631 4.744) 10.281 3.058 ( -7.314 -4.154 2.727) 8.842 3.376 ( -2.255 -1.525 -0.578) 2.783 3.456 ( -2.113 -0.583 2.560) 3.371 3.582 ( -1.829 -0.070 -2.781) 3.329 3.827 ( -6.685 3.210 -2.543) 7.839 4.129 ( 2.409 -1.850 -3.134) 4.364 4.300 ( 12.812 1.394 -18.778) 22.775 4.820 ( -0.957 -0.394 2.329) 2.548 4.900 ( 1.385 -0.845 0.877) 1.844 5.419 ( -6.565 -0.344 33.285) 33.928 6.106 ( 0.888 -0.262 -16.221) 16.247 7.105 ( 1.783 -0.060 -4.492) 4.833 7.340 ( 1.448 0.096 33.673) 33.704 8.335 ( -15.541 -0.057 3.129) 15.853 10.994 ( -15.367 0.093 7.948) 17.301 11.023 ( 5.231 -0.515 65.961) 66.170 12.007 ( 20.218 2.053 -12.841) 24.039 12.627 ( -2.703 -0.053 -1.175) 2.948 13.752 ( -34.213 -5.637 -1.156) 34.693 13.941 ( -5.344 0.003 -3.651) 6.472 15.654 ( 6.017 0.060 5.867) 8.404 16.959 ( 5.036 1.259 -4.175) 6.662 17.754 ( 11.077 0.197 -11.683) 16.101 ======================= Grid point 118 (47/125) ======================= q-point: (-0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( -9.372 12.035 1.979) 15.381 1.435 ( -6.952 13.265 6.736) 16.421 1.746 ( 2.490 -1.001 13.908) 14.164 2.418 ( -0.006 -4.803 0.119) 4.805 2.534 ( 1.872 0.470 3.029) 3.591 2.606 ( -0.528 2.325 7.180) 7.566 2.894 ( 5.853 -1.728 -0.849) 6.162 3.015 ( -1.652 -5.034 6.016) 8.016 3.345 ( -1.335 -0.840 -0.607) 1.690 3.446 ( -0.284 -2.302 2.463) 3.384 3.556 ( -1.476 -1.011 -2.214) 2.847 3.659 ( -7.815 2.188 -1.453) 8.245 4.163 ( 0.380 -0.261 -3.419) 3.449 4.455 ( 6.373 6.860 -22.749) 24.600 4.839 ( 1.062 -4.166 2.009) 4.746 4.926 ( 0.785 -0.452 -0.242) 0.937 5.311 ( -4.759 -0.483 35.200) 35.524 6.124 ( 0.601 -0.671 -16.851) 16.876 7.135 ( 1.162 -0.125 -4.793) 4.933 7.365 ( 1.153 0.021 34.289) 34.309 8.089 ( -9.687 -0.265 3.814) 10.414 10.742 ( -9.962 0.081 7.430) 12.428 11.153 ( 6.704 -2.093 70.487) 70.836 12.317 ( 14.410 1.374 -11.152) 18.273 12.572 ( -3.126 -0.654 -4.102) 5.198 13.210 ( -28.172 -8.528 3.432) 29.634 13.853 ( -3.531 0.069 -3.730) 5.137 15.747 ( 3.534 0.133 6.595) 7.484 17.021 ( 2.950 2.311 -3.837) 5.364 17.951 ( 8.710 -0.180 -13.977) 16.470 ======================= Grid point 119 (48/125) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( -0.000 11.858 4.091) 12.543 1.210 ( -0.000 19.727 3.765) 20.083 1.729 ( -0.000 9.167 23.013) 24.771 2.460 ( 0.000 -3.672 0.253) 3.681 2.524 ( 0.000 -3.484 3.597) 5.008 2.627 ( 0.000 -1.155 2.288) 2.563 2.979 ( 0.000 -1.979 -3.223) 3.782 3.052 ( 0.000 -4.459 6.597) 7.963 3.356 ( 0.000 -1.381 -1.043) 1.730 3.473 ( 0.000 -3.475 1.927) 3.974 3.524 ( -0.000 1.610 -0.798) 1.797 3.569 ( 0.000 -1.404 -1.081) 1.772 4.162 ( -0.000 0.486 -3.499) 3.533 4.430 ( -0.000 10.893 -24.356) 26.681 4.904 ( 0.000 -5.586 0.691) 5.628 4.937 ( 0.000 -0.327 -0.825) 0.887 5.264 ( 0.000 -0.269 36.558) 36.559 6.138 ( 0.000 -1.070 -16.899) 16.933 7.147 ( 0.000 -0.159 -4.860) 4.863 7.379 ( 0.000 -0.258 34.495) 34.496 7.996 ( 0.000 -0.434 4.130) 4.153 10.643 ( -0.000 0.113 7.416) 7.417 11.264 ( 0.000 -4.614 69.833) 69.985 12.509 ( 0.000 -0.102 -8.316) 8.316 12.588 ( 0.000 -12.366 1.793) 12.495 12.898 ( -0.000 0.052 5.148) 5.149 13.817 ( -0.000 0.070 -3.707) 3.708 15.779 ( -0.000 0.201 6.718) 6.721 17.026 ( -0.000 3.072 -3.566) 4.706 18.048 ( 0.000 -0.771 -15.943) 15.962 ======================= Grid point 126 (49/125) ======================= q-point: (-0.56 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( -14.019 0.000 1.485) 14.098 1.637 ( -1.797 0.000 22.884) 22.954 1.645 ( 5.261 -0.000 -7.295) 8.994 2.367 ( 0.448 -0.000 0.178) 0.482 2.540 ( 4.452 -0.000 3.899) 5.918 2.645 ( -4.424 0.000 8.827) 9.873 2.883 ( 4.966 -0.000 -1.072) 5.080 2.952 ( -1.462 0.000 7.723) 7.860 3.338 ( -0.815 0.000 -0.510) 0.961 3.425 ( -0.613 0.000 2.630) 2.700 3.546 ( -1.642 0.000 -2.308) 2.833 3.679 ( -8.923 0.000 -1.461) 9.042 4.158 ( 1.138 -0.000 -3.331) 3.520 4.525 ( 8.704 -0.000 -22.381) 24.014 4.794 ( -0.993 0.000 1.638) 1.915 4.923 ( 1.102 -0.000 0.049) 1.103 5.307 ( -4.589 0.000 35.306) 35.603 6.119 ( 0.556 -0.000 -17.044) 17.053 7.133 ( 1.155 -0.000 -4.849) 4.984 7.366 ( 1.075 -0.000 34.348) 34.365 8.086 ( -9.745 0.000 3.875) 10.487 10.742 ( -9.960 0.000 7.432) 12.428 11.136 ( 6.194 -0.000 72.602) 72.866 12.328 ( 11.882 -0.000 -15.962) 19.899 12.565 ( -3.863 0.000 -4.686) 6.073 13.139 ( -24.563 0.000 3.173) 24.767 13.853 ( -3.541 0.000 -3.738) 5.149 15.748 ( 3.536 -0.000 6.723) 7.596 17.042 ( 2.922 -0.000 -4.032) 4.979 17.948 ( 8.243 -0.000 -13.639) 15.936 ======================= Grid point 128 (50/125) ======================= q-point: (-0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( -0.000 4.797 2.772) 5.541 1.527 ( -0.000 15.501 9.262) 18.057 1.755 ( 0.000 -5.948 4.581) 7.507 2.401 ( 0.000 -2.229 1.654) 2.775 2.531 ( -0.000 3.553 9.604) 10.241 2.599 ( 0.000 -2.298 3.950) 4.570 2.962 ( 0.000 -0.277 -4.182) 4.191 2.964 ( 0.000 -4.052 9.348) 10.188 3.341 ( 0.000 -0.488 -0.849) 0.980 3.433 ( 0.000 -1.037 2.191) 2.424 3.531 ( 0.000 -0.369 -1.992) 2.026 3.563 ( -0.000 0.295 0.115) 0.317 4.167 ( -0.000 0.179 -3.439) 3.444 4.583 ( -0.000 6.028 -23.067) 23.842 4.807 ( 0.000 -4.583 0.286) 4.592 4.934 ( 0.000 -0.050 -0.625) 0.627 5.261 ( 0.000 -0.106 36.587) 36.587 6.126 ( 0.000 -0.362 -17.391) 17.395 7.145 ( 0.000 -0.074 -4.961) 4.962 7.377 ( 0.000 -0.023 34.567) 34.567 7.991 ( 0.000 -0.171 4.174) 4.177 10.644 ( -0.000 0.045 7.411) 7.411 11.214 ( 0.000 -1.306 76.910) 76.921 12.458 ( 0.000 -3.352 -14.950) 15.322 12.508 ( 0.000 -0.040 -8.266) 8.266 12.899 ( -0.000 0.021 5.131) 5.131 13.818 ( -0.000 0.028 -3.702) 3.703 15.782 ( -0.000 0.067 6.981) 6.981 17.065 ( -0.000 1.212 -3.927) 4.110 18.034 ( 0.000 -0.516 -14.768) 14.777 ======================= Grid point 170 (51/125) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( 0.000 0.000 17.850) 17.850 0.930 ( 0.000 0.000 22.098) 22.098 1.989 ( 0.000 0.000 39.933) 39.933 2.386 ( 0.000 0.000 -9.815) 9.815 2.539 ( 0.000 0.000 -7.950) 7.950 2.777 ( 0.000 0.000 2.331) 2.331 3.125 ( 0.000 0.000 3.223) 3.223 3.234 ( 0.000 0.000 2.430) 2.430 3.343 ( 0.000 0.000 0.445) 0.445 3.433 ( 0.000 0.000 -1.246) 1.246 3.539 ( 0.000 0.000 -3.862) 3.862 3.614 ( 0.000 0.000 -1.864) 1.864 3.634 ( 0.000 0.000 3.878) 3.878 4.036 ( 0.000 0.000 -6.240) 6.240 4.916 ( 0.000 0.000 -1.775) 1.775 5.136 ( 0.000 0.000 0.870) 0.870 5.966 ( 0.000 0.000 -7.568) 7.568 6.169 ( 0.000 0.000 48.430) 48.430 7.008 ( 0.000 0.000 -9.561) 9.561 8.114 ( 0.000 0.000 5.143) 5.143 8.135 ( 0.000 0.000 37.373) 37.373 10.844 ( 0.000 0.000 12.607) 12.607 11.335 ( 0.000 0.000 -17.997) 17.997 12.306 ( 0.000 0.000 -11.906) 11.906 13.009 ( 0.000 0.000 5.869) 5.869 13.710 ( 0.000 0.000 -6.391) 6.391 15.774 ( 0.000 0.000 15.124) 15.124 15.913 ( 0.000 0.000 9.074) 9.074 16.824 ( 0.000 0.000 -4.649) 4.649 17.352 ( 0.000 0.000 -9.514) 9.514 ======================= Grid point 171 (52/125) ======================= q-point: ( 0.11 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( 18.110 1.102 14.965) 23.519 1.020 ( 12.296 -4.541 16.687) 21.220 2.040 ( 3.410 -3.369 36.728) 37.039 2.380 ( -1.108 -0.934 -7.829) 7.962 2.516 ( -2.114 -0.170 -6.375) 6.719 2.776 ( 0.033 1.306 2.521) 2.839 3.053 ( -7.128 -0.549 2.874) 7.705 3.248 ( 3.884 4.494 0.504) 5.961 3.357 ( -1.097 -2.875 -0.044) 3.077 3.457 ( 3.010 -0.363 -2.538) 3.954 3.534 ( -0.462 -0.660 -2.972) 3.080 3.598 ( -1.400 0.118 -1.574) 2.110 3.652 ( 0.701 -2.230 2.922) 3.742 4.107 ( 5.787 0.055 -8.393) 10.195 4.914 ( -0.225 0.051 -1.684) 1.699 5.103 ( -2.701 1.565 0.879) 3.243 5.934 ( -2.145 0.543 -4.411) 4.934 6.236 ( 5.925 0.324 45.254) 45.642 7.000 ( -0.756 0.070 -9.320) 9.351 8.109 ( -2.347 0.201 37.260) 37.335 8.191 ( 7.838 -0.129 5.227) 9.422 10.937 ( 9.177 -0.132 11.711) 14.879 11.306 ( -4.192 -3.054 -16.351) 17.153 12.371 ( 6.156 -0.063 -7.703) 9.861 12.940 ( -6.686 0.182 18.545) 19.714 13.744 ( 3.446 -0.041 -6.322) 7.200 15.405 ( -17.205 27.420 22.097) 39.194 15.879 ( -4.048 -0.708 8.900) 9.803 16.795 ( -3.018 -0.946 -4.885) 5.819 17.364 ( -3.605 -7.270 -11.991) 14.479 ======================= Grid point 172 (53/125) ======================= q-point: ( 0.22 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( 11.536 0.425 15.080) 18.992 1.464 ( 20.545 -5.056 9.162) 23.057 2.122 ( 1.700 0.839 19.873) 19.963 2.355 ( -4.055 -2.401 -2.766) 5.464 2.506 ( 2.433 -2.030 3.783) 4.935 2.737 ( -2.425 2.537 2.397) 4.250 2.906 ( -7.764 -0.932 2.597) 8.240 3.283 ( 2.775 3.255 -1.696) 4.601 3.367 ( 0.977 -0.948 -1.912) 2.347 3.523 ( 2.410 0.202 -3.811) 4.513 3.552 ( 0.508 -0.781 -2.339) 2.517 3.566 ( -0.217 -1.046 -2.139) 2.390 3.701 ( 1.941 -3.475 2.050) 4.477 4.192 ( 2.757 1.177 -10.048) 10.486 4.905 ( -0.620 0.289 -1.132) 1.322 5.019 ( -3.879 1.881 0.614) 4.355 5.895 ( -1.317 0.623 -3.856) 4.122 6.352 ( 6.345 0.886 45.691) 46.138 6.980 ( -1.199 0.153 -8.732) 8.815 8.056 ( -2.919 -0.116 37.207) 37.322 8.401 ( 13.522 -0.403 4.295) 14.193 11.108 ( 1.087 -3.029 -5.316) 6.214 11.293 ( 5.804 -2.222 2.108) 6.563 12.504 ( 6.411 -0.328 6.994) 9.494 12.785 ( -7.763 0.987 39.323) 40.094 13.833 ( 5.593 -0.104 -6.015) 8.215 14.929 ( -5.898 24.532 10.290) 27.248 15.778 ( -6.939 -0.618 8.173) 10.739 16.733 ( -4.495 -1.324 -5.416) 7.162 17.323 ( -5.982 -4.942 -13.820) 15.850 ======================= Grid point 173 (54/125) ======================= q-point: ( 0.33 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( 13.474 -0.918 10.876) 17.340 1.822 ( 12.092 -4.979 12.104) 17.819 2.080 ( -1.354 4.873 3.873) 6.370 2.233 ( -9.746 0.008 1.112) 9.810 2.575 ( -2.160 0.116 11.668) 11.867 2.662 ( -3.284 1.297 -1.210) 3.732 2.874 ( 5.494 -4.761 2.412) 7.660 3.312 ( 2.708 1.982 -4.417) 5.547 3.388 ( 0.479 -0.149 -0.987) 1.107 3.501 ( -2.650 -0.281 -3.390) 4.312 3.575 ( 1.976 -0.867 -0.838) 2.315 3.622 ( 1.988 -0.627 -5.190) 5.593 3.788 ( 4.505 -2.150 1.520) 5.219 4.175 ( -2.964 2.357 -8.801) 9.581 4.876 ( -1.806 1.103 0.997) 2.339 4.952 ( -1.717 0.210 -0.964) 1.980 5.873 ( -0.591 0.459 -3.827) 3.899 6.449 ( 4.542 0.996 47.562) 47.789 6.956 ( -1.103 0.180 -8.064) 8.141 8.009 ( -2.171 -0.375 36.416) 36.482 8.678 ( 14.086 -0.562 2.885) 14.389 11.025 ( -9.157 -4.759 -16.220) 19.225 11.536 ( 13.680 -0.165 14.224) 19.736 12.551 ( -2.428 0.173 61.715) 61.763 12.703 ( 1.028 0.824 11.161) 11.239 13.944 ( 5.502 -0.151 -5.337) 7.667 14.751 ( 3.615 14.739 -7.432) 16.898 15.642 ( -7.254 -0.423 6.850) 9.986 16.656 ( -4.531 -1.231 -6.022) 7.636 17.243 ( -5.244 -2.233 -14.610) 15.682 ======================= Grid point 174 (55/125) ======================= q-point: ( 0.44 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( 13.370 -2.134 8.281) 15.871 1.922 ( -3.784 2.242 7.843) 8.992 2.021 ( -9.208 0.251 7.899) 12.135 2.119 ( 6.316 -1.077 1.655) 6.617 2.462 ( -5.759 1.269 12.968) 14.246 2.608 ( -1.217 0.355 -3.968) 4.165 3.072 ( 7.119 -2.617 -2.529) 7.995 3.318 ( -1.060 0.936 -3.584) 3.853 3.393 ( -0.017 -0.196 1.051) 1.069 3.482 ( 0.251 -0.726 -6.662) 6.706 3.614 ( 1.278 -0.505 -0.674) 1.531 3.637 ( -0.233 0.374 -4.376) 4.398 3.902 ( 5.724 -1.228 0.389) 5.867 4.057 ( -6.271 2.148 -5.059) 8.338 4.840 ( -0.814 0.452 1.895) 2.112 4.937 ( -0.308 -0.155 -1.714) 1.749 5.863 ( -0.162 0.162 -3.667) 3.674 6.502 ( 1.639 0.438 48.754) 48.784 6.939 ( -0.447 0.083 -7.594) 7.607 7.983 ( -0.794 -0.204 35.704) 35.714 8.892 ( 6.476 -0.260 1.629) 6.683 10.911 ( -4.718 -1.987 -16.227) 17.016 11.732 ( 5.754 -0.024 15.161) 16.217 12.496 ( -1.666 0.296 81.999) 82.016 12.730 ( 1.067 0.190 1.767) 2.073 14.025 ( 2.436 -0.085 -4.551) 5.163 14.741 ( 2.847 4.871 -15.173) 16.188 15.537 ( -3.301 -0.144 5.548) 6.457 16.597 ( -2.028 -0.549 -6.523) 6.853 17.182 ( -2.091 -0.573 -14.874) 15.031 ======================= Grid point 180 (56/125) ======================= q-point: ( 0.11 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( 10.956 -0.000 15.844) 19.263 1.417 ( 21.710 -0.000 9.938) 23.876 2.128 ( 5.705 -0.000 25.425) 26.057 2.330 ( -3.842 0.000 -4.565) 5.967 2.491 ( 1.044 -0.000 0.805) 1.318 2.759 ( -3.024 0.000 2.366) 3.840 2.895 ( -8.407 0.000 2.396) 8.742 3.319 ( -0.636 0.000 -1.649) 1.767 3.355 ( 4.260 -0.000 -2.405) 4.892 3.529 ( 0.530 -0.000 -2.082) 2.148 3.540 ( 4.244 -0.000 -5.320) 6.805 3.555 ( -1.923 0.000 -0.981) 2.159 3.672 ( 2.673 -0.000 4.521) 5.252 4.202 ( 3.083 -0.000 -11.008) 11.432 4.908 ( -0.386 0.000 -1.451) 1.501 5.036 ( -4.696 0.000 0.935) 4.788 5.901 ( -1.469 0.000 -3.837) 4.109 6.361 ( 6.400 -0.000 45.315) 45.765 6.981 ( -1.200 0.000 -8.658) 8.740 8.055 ( -3.060 0.000 36.994) 37.120 8.397 ( 13.413 -0.000 4.404) 14.118 11.077 ( -1.378 0.000 -8.633) 8.743 11.276 ( 8.870 -0.000 5.347) 10.357 12.501 ( 6.318 -0.000 6.649) 9.172 12.793 ( -7.630 0.000 38.454) 39.204 13.832 ( 5.575 -0.000 -5.987) 8.181 15.169 ( -14.771 0.000 6.544) 16.156 15.772 ( -6.744 0.000 8.033) 10.488 16.723 ( -4.095 0.000 -5.538) 6.887 17.268 ( -3.714 0.000 -11.354) 11.946 ======================= Grid point 181 (57/125) ======================= q-point: ( 0.22 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.397 ( 12.922 0.067 11.629) 17.384 1.761 ( 13.922 -1.795 13.643) 19.575 2.150 ( -2.179 2.762 4.318) 5.569 2.227 ( -7.968 -0.625 0.446) 8.005 2.571 ( 1.380 -0.308 11.807) 11.891 2.671 ( -5.237 0.034 -0.888) 5.312 2.813 ( 3.977 -1.958 2.596) 5.137 3.321 ( 0.588 -0.241 -3.593) 3.649 3.413 ( 2.370 1.950 -1.703) 3.510 3.488 ( -3.756 -1.029 -1.845) 4.309 3.561 ( 2.401 -0.537 -2.944) 3.837 3.616 ( 2.014 -0.240 -4.083) 4.559 3.768 ( 6.617 -0.347 3.284) 7.395 4.202 ( -2.916 0.777 -11.144) 11.546 4.896 ( -0.856 0.900 -0.549) 1.358 4.948 ( -3.778 -0.472 0.581) 3.851 5.878 ( -0.838 0.177 -3.899) 3.992 6.463 ( 4.309 0.453 47.263) 47.462 6.958 ( -1.159 0.061 -7.976) 8.060 8.004 ( -2.140 -0.108 36.132) 36.195 8.670 ( 14.111 -0.309 3.262) 14.486 10.966 ( -7.443 -1.793 -15.880) 17.629 11.534 ( 13.904 -0.049 14.285) 19.934 12.549 ( -2.113 -0.168 56.193) 56.233 12.714 ( 0.318 0.344 15.145) 15.152 13.942 ( 5.487 -0.078 -5.258) 7.600 14.949 ( -5.249 6.514 -8.371) 11.834 15.636 ( -7.020 -0.191 6.744) 9.736 16.645 ( -3.817 -0.118 -6.261) 7.334 17.206 ( -3.500 -1.447 -13.137) 13.672 ======================= Grid point 182 (58/125) ======================= q-point: ( 0.33 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( 12.932 -0.871 8.578) 15.542 1.959 ( 3.252 1.491 13.691) 14.151 2.029 ( -11.233 1.020 5.547) 12.569 2.103 ( 2.133 -0.880 -0.842) 2.456 2.486 ( -5.794 1.310 11.765) 13.180 2.594 ( -3.137 -1.582 -4.109) 5.406 3.035 ( 11.400 -1.499 -0.291) 11.502 3.319 ( -2.052 -0.596 -3.787) 4.348 3.397 ( -1.401 0.632 -0.388) 1.585 3.480 ( 2.297 0.161 -3.687) 4.347 3.607 ( 1.532 -0.206 -2.594) 3.019 3.637 ( 0.021 -0.390 -3.331) 3.354 3.891 ( 5.724 -0.088 1.665) 5.962 4.088 ( -7.094 1.348 -7.933) 10.727 4.857 ( -1.145 1.439 1.436) 2.334 4.922 ( -0.755 -1.520 -1.112) 2.029 5.865 ( -0.462 0.068 -3.741) 3.770 6.511 ( 1.048 0.412 48.657) 48.670 6.940 ( -0.587 0.031 -7.583) 7.605 7.980 ( -0.467 -0.077 35.571) 35.575 8.885 ( 6.726 -0.381 1.915) 7.003 10.884 ( -1.479 -1.070 -15.931) 16.036 11.732 ( 5.799 -0.011 15.138) 16.210 12.494 ( -2.403 -0.346 79.929) 79.966 12.734 ( 0.795 0.210 3.019) 3.129 14.023 ( 2.497 -0.124 -4.497) 5.145 14.818 ( -5.195 3.487 -15.069) 16.317 15.535 ( -3.053 -0.098 5.521) 6.310 16.596 ( -0.827 0.307 -6.804) 6.861 17.169 ( -1.113 -0.757 -14.388) 14.451 ======================= Grid point 183 (59/125) ======================= q-point: (-0.56 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.723 ( -12.321 3.076 8.287) 15.164 1.893 ( 5.250 -0.826 5.030) 7.318 2.007 ( 5.472 -1.575 4.471) 7.240 2.145 ( -2.857 1.864 6.073) 6.965 2.445 ( 4.136 -0.628 14.173) 14.777 2.578 ( -0.734 -2.879 -3.825) 4.843 3.124 ( -2.842 3.307 -3.806) 5.788 3.291 ( -0.975 -2.030 -3.103) 3.834 3.390 ( 0.454 -0.734 -0.686) 1.103 3.512 ( 0.826 2.486 -8.297) 8.700 3.621 ( -1.192 0.229 -0.075) 1.216 3.628 ( 0.904 -0.535 -2.858) 3.045 3.930 ( -4.134 1.682 -0.672) 4.513 4.019 ( 3.793 -1.950 -2.755) 5.077 4.842 ( 0.425 0.605 1.643) 1.802 4.927 ( -0.144 -1.279 -1.427) 1.921 5.860 ( -0.157 -0.203 -3.646) 3.655 6.497 ( -2.300 -0.204 48.770) 48.825 6.937 ( 0.288 -0.105 -7.673) 7.679 7.987 ( 1.185 0.261 35.874) 35.894 8.893 ( -6.171 -0.074 1.517) 6.355 10.949 ( 8.449 2.119 -16.702) 18.837 11.733 ( -5.691 0.029 15.178) 16.210 12.483 ( 0.613 -1.152 82.755) 82.765 12.728 ( -1.344 -0.041 1.563) 2.062 14.026 ( -2.337 -0.028 -4.602) 5.161 14.663 ( -11.249 -3.737 -14.696) 18.881 15.540 ( 3.549 0.121 5.570) 6.605 16.615 ( 3.331 1.266 -6.850) 7.722 17.187 ( 2.862 0.084 -15.089) 15.358 ======================= Grid point 184 (60/125) ======================= q-point: (-0.44 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( -12.936 3.833 8.931) 16.180 1.926 ( -10.954 6.170 6.959) 14.370 1.986 ( 2.280 -5.329 5.872) 8.251 2.231 ( 10.740 -0.170 2.886) 11.122 2.562 ( 3.974 -1.402 11.561) 12.305 2.619 ( 2.035 -3.538 -1.242) 4.266 2.968 ( -6.168 5.729 1.339) 8.524 3.263 ( -3.985 -3.069 -2.836) 5.774 3.398 ( -0.936 -0.182 -4.208) 4.315 3.503 ( 1.121 0.368 -4.848) 4.990 3.587 ( -1.716 0.450 1.464) 2.300 3.649 ( 0.834 2.730 -4.495) 5.325 3.840 ( -2.201 3.519 -1.493) 4.411 4.120 ( 2.721 -3.761 -5.313) 7.055 4.862 ( 1.670 -0.478 1.508) 2.301 4.938 ( 0.187 -1.421 -1.426) 2.022 5.863 ( 0.254 -0.545 -3.738) 3.786 6.432 ( -4.882 -0.904 47.820) 48.077 6.952 ( 1.013 -0.245 -8.216) 8.282 8.017 ( 2.301 0.577 36.857) 36.933 8.687 ( -14.038 0.317 2.509) 14.264 11.122 ( 11.697 5.897 -16.940) 21.414 11.540 ( -13.070 0.322 13.947) 19.116 12.535 ( 2.799 -1.730 71.094) 71.170 12.689 ( -2.345 -0.673 4.474) 5.096 13.946 ( -5.496 0.099 -5.450) 7.741 14.487 ( -14.160 -14.158 -6.981) 21.206 15.650 ( 7.516 0.401 6.959) 10.251 16.687 ( 5.440 2.175 -6.349) 8.639 17.273 ( 6.531 1.185 -15.776) 17.116 ======================= Grid point 185 (61/125) ======================= q-point: (-0.33 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( -10.982 3.387 12.277) 16.817 1.578 ( -18.672 7.330 6.441) 21.068 2.094 ( 3.940 -2.400 13.716) 14.471 2.393 ( 6.282 1.597 -2.838) 7.076 2.561 ( -3.259 3.498 8.889) 10.093 2.673 ( 0.831 -4.481 1.642) 4.844 2.920 ( 4.551 0.830 3.937) 6.074 3.223 ( -2.879 -3.261 0.078) 4.351 3.374 ( -1.403 -0.554 -3.678) 3.975 3.522 ( -0.497 -0.373 -3.582) 3.635 3.562 ( -0.064 0.463 0.668) 0.815 3.603 ( -1.492 3.740 -2.535) 4.758 3.786 ( 0.241 5.714 -4.278) 7.142 4.159 ( -1.814 -2.552 -7.730) 8.340 4.899 ( 1.158 -0.456 -0.396) 1.306 4.973 ( 1.803 -3.269 -0.081) 3.734 5.881 ( 0.964 -0.921 -3.893) 4.115 6.334 ( -6.212 -1.131 46.385) 46.812 6.976 ( 1.190 -0.281 -8.910) 8.993 8.061 ( 2.698 0.477 37.765) 37.865 8.408 ( -13.812 0.306 4.075) 14.403 11.160 ( -8.595 2.339 3.989) 9.760 11.367 ( 3.339 6.425 -7.365) 10.328 12.509 ( -6.413 0.166 9.074) 11.113 12.756 ( 7.858 -2.452 41.423) 42.233 13.835 ( -5.625 0.111 -6.076) 8.281 14.437 ( -9.022 -28.622 13.613) 32.953 15.790 ( 7.166 0.700 8.442) 11.095 16.769 ( 5.076 2.588 -5.718) 8.072 17.399 ( 8.183 3.194 -16.788) 18.947 ======================= Grid point 186 (62/125) ======================= q-point: (-0.22 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( -10.178 3.124 15.551) 18.846 1.139 ( -16.574 8.750 11.041) 21.752 2.130 ( 0.672 5.425 29.762) 30.260 2.415 ( -0.307 3.079 -4.380) 5.363 2.523 ( 1.760 0.597 -5.043) 5.375 2.726 ( 0.404 -4.182 2.855) 5.080 3.041 ( 5.550 -3.113 2.445) 6.817 3.189 ( -2.885 -0.937 2.359) 3.843 3.376 ( 1.079 -1.186 -1.200) 2.002 3.479 ( -2.436 2.525 -1.981) 4.029 3.553 ( 0.255 0.919 -0.903) 1.314 3.587 ( 0.281 -0.703 -1.942) 2.084 3.735 ( 0.314 6.989 -3.865) 7.992 4.104 ( -4.645 -0.358 -7.418) 8.759 4.912 ( 0.251 -0.130 -1.649) 1.673 5.050 ( 2.091 -4.286 0.580) 4.804 5.917 ( 1.740 -1.293 -4.633) 5.116 6.226 ( -5.484 -0.700 46.073) 46.403 6.998 ( 0.768 -0.217 -9.457) 9.491 8.106 ( 1.988 -0.062 36.911) 36.964 8.193 ( -8.009 0.043 6.307) 10.194 10.941 ( -9.531 0.241 12.106) 15.410 11.407 ( 4.976 8.269 -15.733) 18.457 12.372 ( -6.365 0.130 -7.571) 9.892 12.933 ( 7.391 -0.807 20.252) 21.573 13.745 ( -3.466 0.093 -6.328) 7.216 14.694 ( 1.538 -46.487 40.716) 61.816 15.893 ( 4.156 0.870 9.285) 10.209 16.826 ( 3.135 2.445 -5.222) 6.563 17.504 ( 6.541 6.458 -18.166) 20.359 ======================= Grid point 187 (63/125) ======================= q-point: (-0.11 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( -0.000 7.428 15.882) 17.533 0.953 ( -0.000 3.202 19.760) 20.018 2.063 ( -0.000 7.702 38.028) 38.800 2.397 ( -0.000 1.077 -9.427) 9.488 2.543 ( -0.000 0.325 -7.701) 7.708 2.758 ( 0.000 -2.513 2.411) 3.483 3.148 ( -0.000 2.599 3.368) 4.255 3.148 ( 0.000 -7.043 1.676) 7.239 3.407 ( -0.000 4.708 0.902) 4.794 3.418 ( 0.000 -2.101 -1.151) 2.395 3.550 ( -0.000 1.346 -3.440) 3.694 3.600 ( 0.000 -1.512 -1.959) 2.475 3.682 ( -0.000 5.426 -0.024) 5.426 4.042 ( -0.000 0.687 -6.058) 6.097 4.915 ( 0.000 -0.096 -1.805) 1.807 5.107 ( 0.000 -3.344 0.667) 3.410 5.953 ( 0.000 -1.362 -7.280) 7.406 6.168 ( 0.000 -0.165 48.444) 48.444 7.007 ( 0.000 -0.135 -9.632) 9.633 8.112 ( 0.000 -0.258 5.177) 5.183 8.133 ( 0.000 -0.170 37.939) 37.940 10.844 ( -0.000 0.075 12.601) 12.601 11.391 ( -0.000 6.229 -17.138) 18.235 12.306 ( 0.000 -0.032 -11.891) 11.892 13.009 ( -0.000 0.045 5.881) 5.881 13.710 ( -0.000 0.062 -6.386) 6.387 15.200 ( 0.000 -53.104 40.057) 66.517 15.926 ( -0.000 0.800 9.421) 9.455 16.839 ( -0.000 1.748 -4.894) 5.197 17.498 ( -0.000 10.422 -17.448) 20.324 ======================= Grid point 190 (64/125) ======================= q-point: ( 0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( 12.644 -0.000 8.715) 15.357 1.970 ( 6.839 -0.000 17.089) 18.407 2.046 ( -10.491 0.000 3.932) 11.203 2.092 ( -2.107 0.000 -2.452) 3.233 2.501 ( -5.245 0.000 12.167) 13.249 2.574 ( -4.226 0.000 -4.970) 6.524 3.022 ( 13.399 -0.000 1.021) 13.438 3.312 ( -2.068 0.000 -4.188) 4.671 3.404 ( -3.161 0.000 -1.284) 3.412 3.482 ( 3.746 -0.000 -2.089) 4.289 3.606 ( 1.844 -0.000 -5.137) 5.458 3.631 ( 0.067 -0.000 -0.982) 0.984 3.892 ( 5.419 -0.000 2.098) 5.811 4.101 ( -7.240 0.000 -9.232) 11.732 4.884 ( -1.922 0.000 0.992) 2.162 4.893 ( -0.295 0.000 -0.567) 0.639 5.866 ( -0.585 0.000 -3.785) 3.830 6.515 ( 0.808 -0.000 48.598) 48.605 6.940 ( -0.642 0.000 -7.596) 7.623 7.980 ( -0.344 0.000 35.523) 35.525 8.881 ( 6.826 -0.000 2.081) 7.137 10.875 ( -0.200 0.000 -15.838) 15.840 11.732 ( 5.815 -0.000 15.126) 16.206 12.490 ( -2.669 0.000 78.827) 78.872 12.736 ( 0.678 -0.000 3.721) 3.782 14.022 ( 2.515 -0.000 -4.474) 5.132 14.851 ( -8.526 0.000 -14.897) 17.164 15.534 ( -2.948 0.000 5.509) 6.248 16.601 ( -0.428 0.000 -7.116) 7.128 17.161 ( -0.576 0.000 -14.084) 14.096 ======================= Grid point 191 (65/125) ======================= q-point: ( 0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.768 ( -7.283 1.519 9.592) 12.139 1.902 ( -1.252 1.817 2.782) 3.551 1.965 ( 3.773 -2.927 1.001) 4.878 2.176 ( 3.644 1.185 9.916) 10.630 2.444 ( 1.488 0.424 14.819) 14.899 2.524 ( -2.048 -2.429 -4.500) 5.509 3.184 ( 1.040 3.280 -4.064) 5.325 3.249 ( -2.598 -2.648 -2.880) 4.696 3.375 ( -0.638 -0.609 -2.730) 2.869 3.551 ( 1.113 1.467 -10.112) 10.278 3.621 ( -0.808 -0.099 0.035) 0.815 3.623 ( 2.243 -0.160 -0.153) 2.253 3.951 ( -0.278 0.584 1.055) 1.237 3.995 ( -1.131 -0.633 -3.685) 3.907 4.860 ( 0.083 1.365 0.760) 1.564 4.898 ( -0.327 -1.738 -0.406) 1.815 5.857 ( -0.353 -0.095 -3.668) 3.686 6.495 ( -2.736 -0.036 48.729) 48.806 6.936 ( 0.188 -0.049 -7.759) 7.761 7.991 ( 1.447 0.124 35.996) 36.025 8.891 ( -5.941 -0.103 1.556) 6.142 10.978 ( 10.953 0.941 -17.125) 20.350 11.733 ( -5.637 0.014 15.180) 16.193 12.464 ( -0.270 -0.691 82.450) 82.453 12.728 ( -1.524 0.005 2.011) 2.523 14.025 ( -2.251 -0.037 -4.630) 5.149 14.618 ( -16.288 -1.325 -14.031) 21.539 15.541 ( 3.691 0.046 5.577) 6.688 16.634 ( 3.984 0.676 -7.349) 8.386 17.187 ( 3.312 -0.059 -15.079) 15.438 ======================= Grid point 192 (66/125) ======================= q-point: (-0.56 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( -10.366 6.609 6.463) 13.889 1.861 ( -5.327 -7.220 1.045) 9.033 2.059 ( -0.841 7.037 7.940) 10.643 2.222 ( 8.632 -1.154 6.225) 10.705 2.527 ( 0.981 -2.647 4.635) 5.427 2.555 ( 4.975 -2.765 6.037) 8.297 3.065 ( -5.858 5.031 -0.576) 7.743 3.213 ( -4.609 -2.563 -2.870) 6.004 3.374 ( -1.408 -1.922 -4.400) 5.003 3.515 ( -0.820 0.646 -6.295) 6.381 3.591 ( -1.743 0.069 2.910) 3.392 3.715 ( 5.562 4.214 -5.766) 9.052 3.897 ( -1.751 2.645 -1.934) 3.715 4.049 ( 2.116 -4.019 -2.409) 5.141 4.861 ( 0.833 0.419 1.119) 1.457 4.907 ( -0.437 -1.907 -0.930) 2.166 5.855 ( -0.002 -0.371 -3.677) 3.695 6.420 ( -5.178 -0.478 47.880) 48.162 6.948 ( 0.928 -0.180 -8.363) 8.416 8.027 ( 2.475 0.450 37.261) 37.346 8.689 ( -13.965 0.052 2.330) 14.158 11.215 ( 13.705 4.208 -17.823) 22.873 11.547 ( -11.836 0.402 13.154) 17.700 12.496 ( 2.102 -2.344 77.492) 77.556 12.681 ( -3.234 -0.254 0.950) 3.380 13.947 ( -5.444 0.049 -5.545) 7.771 14.289 ( -21.307 -7.935 -7.005) 23.791 15.655 ( 7.675 0.218 6.993) 10.385 16.723 ( 5.962 1.655 -6.916) 9.279 17.286 ( 7.039 0.340 -16.244) 17.707 ======================= Grid point 193 (67/125) ======================= q-point: (-0.44 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( -8.516 8.616 7.737) 14.374 1.684 ( -15.755 3.099 1.726) 16.149 2.056 ( 5.116 -0.741 13.851) 14.784 2.398 ( 6.229 -1.791 -2.210) 6.848 2.574 ( 1.402 -2.257 5.468) 6.080 2.626 ( 0.354 -0.134 3.971) 3.989 2.950 ( -1.173 2.843 4.987) 5.859 3.172 ( -1.445 -2.628 1.682) 3.439 3.352 ( -2.016 -1.495 -3.895) 4.634 3.511 ( -0.322 -0.653 -3.840) 3.908 3.563 ( -0.987 -0.289 3.574) 3.719 3.695 ( -2.052 6.110 -2.093) 6.777 3.883 ( 2.901 4.770 -10.418) 11.819 4.105 ( -0.246 -3.403 -5.057) 6.101 4.887 ( 1.527 -1.122 0.885) 2.092 4.916 ( -0.528 -2.664 -1.217) 2.976 5.865 ( 0.615 -0.782 -3.916) 4.040 6.316 ( -6.083 -0.820 46.836) 47.236 6.971 ( 1.167 -0.291 -9.098) 9.177 8.071 ( 2.612 0.647 38.464) 38.558 8.411 ( -14.135 0.037 3.861) 14.653 11.186 ( -13.178 0.845 9.514) 16.275 11.504 ( 10.409 8.405 -14.732) 19.901 12.505 ( -5.517 -0.829 17.454) 18.324 12.700 ( 6.440 -3.721 40.833) 41.504 13.836 ( -5.740 -0.022 -6.015) 8.314 14.006 ( -19.509 -19.342 11.143) 29.645 15.801 ( 7.314 0.460 8.584) 11.286 16.815 ( 5.337 2.441 -6.299) 8.610 17.434 ( 8.696 1.044 -18.039) 20.053 ======================= Grid point 194 (68/125) ======================= q-point: (-0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( -6.232 8.854 10.909) 15.370 1.308 ( -15.027 9.989 6.386) 19.140 2.180 ( 5.653 -0.449 18.351) 19.207 2.460 ( -1.090 -0.258 -3.819) 3.979 2.548 ( -1.291 3.160 3.182) 4.667 2.665 ( 2.829 -1.178 3.422) 4.593 2.965 ( 0.804 -4.293 2.123) 4.856 3.192 ( 1.554 0.153 5.701) 5.911 3.341 ( -0.408 -2.046 -1.830) 2.775 3.505 ( -0.870 -0.360 -3.083) 3.223 3.558 ( -0.249 -0.477 2.541) 2.597 3.598 ( -2.756 2.473 0.091) 3.704 3.876 ( 2.093 8.447 -13.034) 15.673 4.094 ( -2.532 -0.758 -6.201) 6.741 4.909 ( 0.236 -0.178 -1.706) 1.732 4.960 ( 1.054 -5.651 0.423) 5.764 5.893 ( 1.232 -1.349 -4.878) 5.208 6.214 ( -4.926 -0.649 46.868) 47.130 6.993 ( 0.779 -0.313 -9.647) 9.683 8.109 ( 1.666 0.444 37.389) 37.428 8.191 ( -8.310 -0.254 6.782) 10.729 10.945 ( -9.815 0.197 12.387) 15.805 11.582 ( 6.154 11.304 -15.719) 20.316 12.374 ( -6.559 0.045 -7.063) 9.639 12.905 ( 9.262 -2.617 26.084) 27.803 13.746 ( -3.470 -0.005 -6.181) 7.088 13.944 ( -11.124 -36.669 46.023) 59.888 15.908 ( 4.217 0.715 9.595) 10.505 16.874 ( 3.138 2.801 -5.796) 7.161 17.574 ( 6.704 1.971 -20.369) 21.534 ======================= Grid point 195 (69/125) ======================= q-point: (-0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( -0.000 10.537 12.262) 16.168 1.062 ( -0.000 9.450 12.888) 15.982 2.211 ( -0.000 7.291 32.364) 33.175 2.417 ( -0.000 1.027 -8.030) 8.095 2.541 ( 0.000 -0.702 -5.855) 5.897 2.706 ( 0.000 -1.906 3.636) 4.106 3.022 ( 0.000 -6.929 0.738) 6.968 3.201 ( -0.000 2.753 5.046) 5.748 3.367 ( 0.000 -3.225 -0.986) 3.373 3.476 ( -0.000 2.749 0.047) 2.749 3.565 ( 0.000 -0.070 1.091) 1.094 3.569 ( 0.000 -1.516 -1.417) 2.075 3.816 ( -0.000 9.244 -10.795) 14.212 4.057 ( -0.000 0.908 -5.679) 5.751 4.913 ( 0.000 -0.187 -1.919) 1.928 5.025 ( 0.000 -5.753 0.299) 5.761 5.924 ( 0.000 -1.821 -6.805) 7.044 6.164 ( 0.000 -0.252 48.481) 48.482 7.003 ( 0.000 -0.270 -9.798) 9.802 8.106 ( 0.000 -0.394 5.262) 5.277 8.132 ( -0.000 0.090 39.083) 39.083 10.846 ( -0.000 0.115 12.586) 12.586 11.542 ( -0.000 10.687 -15.593) 18.904 12.305 ( 0.000 -0.049 -11.856) 11.856 13.010 ( -0.000 0.069 5.910) 5.910 13.712 ( -0.000 0.094 -6.373) 6.374 14.244 ( 0.000 -51.413 64.867) 82.771 15.941 ( -0.000 0.867 9.820) 9.858 16.880 ( -0.000 2.755 -5.433) 6.091 17.621 ( -0.000 3.737 -21.521) 21.843 ======================= Grid point 200 (70/125) ======================= q-point: (-0.67 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.626 ( -6.750 0.000 5.642) 8.798 1.765 ( -8.600 0.000 0.952) 8.652 2.149 ( 10.464 -0.000 -1.780) 10.614 2.190 ( -2.677 0.000 16.038) 16.260 2.495 ( 0.785 -0.000 -2.298) 2.428 2.533 ( 5.938 -0.000 12.801) 14.111 3.123 ( -5.733 0.000 -0.771) 5.784 3.180 ( -4.891 0.000 -4.254) 6.482 3.353 ( -1.207 0.000 -3.546) 3.746 3.521 ( -1.522 0.000 -6.764) 6.933 3.591 ( -1.838 0.000 3.408) 3.872 3.761 ( 8.893 -0.000 -8.642) 12.400 3.923 ( -3.948 0.000 1.582) 4.253 4.005 ( 2.527 -0.000 -2.752) 3.736 4.876 ( -0.986 0.000 0.657) 1.185 4.879 ( 0.794 -0.000 -0.404) 0.891 5.852 ( -0.093 0.000 -3.656) 3.657 6.415 ( -5.296 0.000 47.869) 48.161 6.946 ( 0.893 -0.000 -8.423) 8.471 8.031 ( 2.556 -0.000 37.426) 37.514 8.690 ( -13.926 0.000 2.289) 14.112 11.254 ( 14.287 -0.000 -18.173) 23.117 11.551 ( -10.893 0.000 12.443) 16.537 12.472 ( 1.335 -0.000 79.480) 79.491 12.679 ( -3.452 0.000 0.349) 3.470 13.948 ( -5.382 0.000 -5.583) 7.754 14.219 ( -23.711 0.000 -6.997) 24.722 15.657 ( 7.721 -0.000 6.989) 10.414 16.738 ( 6.103 -0.000 -7.177) 9.421 17.288 ( 7.160 -0.000 -16.338) 17.838 ======================= Grid point 202 (71/125) ======================= q-point: (-0.56 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.463 ( -5.937 10.825 3.325) 12.787 1.640 ( -9.345 -7.469 0.564) 11.976 2.098 ( -1.792 4.187 15.735) 16.380 2.326 ( 4.558 -4.833 -1.701) 6.857 2.563 ( 5.781 0.716 0.690) 5.866 2.613 ( 2.005 -1.155 6.397) 6.803 3.005 ( -4.751 2.557 2.945) 6.147 3.132 ( -0.167 -1.720 3.758) 4.136 3.332 ( -1.401 -0.700 -3.113) 3.485 3.503 ( -0.876 -0.207 -4.326) 4.419 3.557 ( -1.730 -0.317 5.306) 5.590 3.793 ( -5.510 4.160 0.039) 6.904 3.929 ( 6.632 0.266 -15.211) 16.596 4.058 ( 1.668 -1.318 -3.472) 4.072 4.857 ( -1.161 -1.394 0.988) 2.066 4.896 ( 0.632 -0.283 -1.116) 1.313 5.856 ( 0.414 -0.303 -3.917) 3.951 6.306 ( -6.018 -0.288 46.990) 47.375 6.967 ( 1.142 -0.126 -9.215) 9.287 8.080 ( 2.626 0.305 38.980) 39.070 8.410 ( -14.339 -0.035 3.707) 14.810 11.194 ( -14.375 0.209 10.982) 18.091 11.625 ( 14.355 4.329 -20.399) 25.317 12.481 ( -3.467 -1.395 36.281) 36.473 12.646 ( 2.451 -1.740 30.615) 30.762 13.777 ( -23.937 -6.186 7.737) 25.906 13.840 ( -5.848 -0.192 -6.082) 8.440 15.806 ( 7.367 0.143 8.584) 11.312 16.846 ( 5.399 0.985 -6.709) 8.668 17.443 ( 8.679 0.178 -18.346) 20.296 ======================= Grid point 203 (72/125) ======================= q-point: (-0.44 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( -6.885 9.642 6.517) 13.522 1.464 ( -8.672 6.984 1.188) 11.198 2.121 ( 3.077 -5.193 14.079) 15.319 2.410 ( 0.709 -3.598 -2.993) 4.733 2.601 ( -0.137 2.065 5.498) 5.875 2.694 ( 5.518 2.698 2.215) 6.529 2.918 ( -2.787 -0.686 3.451) 4.488 3.181 ( 2.816 -1.291 9.208) 9.715 3.317 ( -0.495 -0.639 -1.970) 2.129 3.488 ( -0.972 -0.962 -3.642) 3.891 3.539 ( -0.770 -1.310 5.458) 5.666 3.647 ( -5.909 2.297 1.043) 6.425 4.008 ( 4.051 5.976 -19.137) 20.453 4.080 ( -0.228 -0.605 -5.072) 5.113 4.866 ( -0.527 -4.490 0.344) 4.534 4.908 ( 0.517 -0.137 -1.378) 1.478 5.873 ( 0.873 -0.822 -5.042) 5.183 6.205 ( -4.534 -0.366 47.284) 47.502 6.988 ( 0.779 -0.242 -9.799) 9.833 8.119 ( 1.591 0.557 38.889) 38.925 8.185 ( -8.650 -0.342 6.026) 10.548 10.947 ( -9.946 0.107 12.505) 15.978 11.781 ( 7.927 10.423 -20.039) 23.938 12.373 ( -6.387 -0.237 -5.269) 8.283 12.828 ( 11.056 -6.155 42.381) 44.230 13.461 ( -19.041 -17.531 35.409) 43.860 13.749 ( -3.541 0.032 -6.343) 7.264 15.917 ( 4.251 0.332 9.668) 10.567 16.916 ( 3.103 1.836 -6.297) 7.256 17.590 ( 6.295 0.248 -20.725) 21.662 ======================= Grid point 204 (73/125) ======================= q-point: (-0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( -0.000 9.206 9.239) 13.043 1.271 ( -0.000 13.535 4.672) 14.319 2.226 ( 0.000 -6.307 17.022) 18.153 2.424 ( 0.000 -0.383 -5.255) 5.269 2.562 ( -0.000 3.756 4.745) 6.052 2.722 ( -0.000 3.325 6.131) 6.975 2.920 ( 0.000 -4.463 -1.160) 4.611 3.224 ( 0.000 -0.432 9.103) 9.113 3.324 ( 0.000 -1.301 -1.774) 2.200 3.488 ( 0.000 -1.047 -3.292) 3.454 3.547 ( 0.000 -1.721 5.133) 5.414 3.567 ( -0.000 1.079 1.497) 1.845 3.980 ( -0.000 8.786 -18.671) 20.635 4.071 ( -0.000 0.690 -5.344) 5.388 4.901 ( 0.000 -2.883 -1.813) 3.405 4.924 ( 0.000 -3.522 0.043) 3.522 5.895 ( 0.000 -1.407 -6.559) 6.708 6.160 ( 0.000 -0.222 48.523) 48.524 6.998 ( 0.000 -0.302 -9.969) 9.974 8.099 ( 0.000 -0.346 5.359) 5.370 8.136 ( -0.000 0.326 40.075) 40.077 10.848 ( -0.000 0.101 12.569) 12.569 11.750 ( -0.000 12.576 -16.685) 20.893 12.305 ( 0.000 -0.043 -11.814) 11.814 13.011 ( -0.000 0.061 5.943) 5.943 13.476 ( 0.000 -35.714 74.456) 82.578 13.713 ( -0.000 0.082 -6.359) 6.359 15.954 ( -0.000 0.546 10.026) 10.041 16.928 ( -0.000 2.437 -5.998) 6.474 17.652 ( -0.000 0.487 -22.013) 22.018 ======================= Grid point 211 (74/125) ======================= q-point: (-0.56 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( -11.396 0.000 5.470) 12.641 1.528 ( 0.114 -0.000 -2.919) 2.921 2.061 ( -2.041 0.000 14.714) 14.855 2.374 ( 2.980 -0.000 -1.366) 3.278 2.620 ( 0.363 -0.000 5.265) 5.277 2.717 ( 7.454 -0.000 -0.575) 7.476 2.922 ( -4.505 0.000 4.190) 6.152 3.165 ( 2.830 -0.000 11.699) 12.036 3.313 ( -0.220 0.000 -1.896) 1.909 3.480 ( -1.250 0.000 -3.975) 4.167 3.525 ( -1.166 0.000 6.756) 6.856 3.668 ( -7.172 0.000 1.246) 7.280 4.060 ( 4.829 -0.000 -18.936) 19.542 4.079 ( 1.074 -0.000 -7.073) 7.154 4.822 ( -1.216 0.000 0.861) 1.490 4.907 ( 0.470 -0.000 -1.508) 1.579 5.866 ( 0.750 -0.000 -5.098) 5.153 6.202 ( -4.401 0.000 47.401) 47.605 6.985 ( 0.776 -0.000 -9.856) 9.886 8.125 ( 1.722 -0.000 40.260) 40.297 8.182 ( -8.920 0.000 4.934) 10.193 10.948 ( -9.982 0.000 12.535) 16.024 11.888 ( 9.450 -0.000 -26.765) 28.385 12.369 ( -5.970 0.000 -2.335) 6.411 12.751 ( 9.274 -0.000 56.117) 56.878 13.317 ( -20.335 0.000 25.811) 32.859 13.749 ( -3.513 0.000 -6.377) 7.281 15.920 ( 4.257 -0.000 9.644) 10.541 16.933 ( 3.085 -0.000 -6.493) 7.188 17.591 ( 6.123 -0.000 -20.706) 21.593 ======================= Grid point 213 (75/125) ======================= q-point: (-0.44 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( -0.000 3.786 7.468) 8.373 1.488 ( -0.000 9.036 -2.675) 9.423 2.078 ( 0.000 -7.347 13.119) 15.036 2.410 ( 0.000 -0.750 -2.454) 2.566 2.617 ( -0.000 1.693 5.492) 5.748 2.790 ( -0.000 3.071 8.986) 9.496 2.870 ( 0.000 -1.295 -3.175) 3.429 3.202 ( 0.000 -1.173 13.178) 13.230 3.316 ( 0.000 -0.097 -1.695) 1.698 3.469 ( 0.000 -0.750 -4.212) 4.278 3.519 ( 0.000 -1.085 6.591) 6.680 3.584 ( -0.000 0.604 2.151) 2.234 4.080 ( -0.000 0.250 -5.162) 5.168 4.098 ( -0.000 3.944 -22.541) 22.884 4.824 ( 0.000 -3.051 0.531) 3.097 4.912 ( 0.000 -0.099 -1.680) 1.683 5.877 ( 0.000 -0.517 -6.502) 6.522 6.157 ( 0.000 -0.088 48.551) 48.551 6.994 ( 0.000 -0.136 -10.072) 10.073 8.094 ( 0.000 -0.136 5.422) 5.424 8.141 ( -0.000 0.177 40.620) 40.621 10.849 ( -0.000 0.040 12.558) 12.558 11.945 ( -0.000 7.716 -25.092) 26.252 12.304 ( 0.000 -0.017 -11.787) 11.787 13.012 ( -0.000 0.024 5.964) 5.964 13.019 ( 0.000 -14.994 84.079) 85.406 13.714 ( -0.000 0.032 -6.349) 6.349 15.960 ( -0.000 0.156 10.018) 10.019 16.959 ( -0.000 0.965 -6.355) 6.428 17.653 ( 0.000 -0.081 -21.848) 21.848 ======================= Grid point 255 (76/125) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( 0.000 0.000 18.447) 18.447 1.356 ( 0.000 0.000 20.171) 20.171 2.126 ( 0.000 0.000 -15.603) 15.603 2.316 ( 0.000 0.000 -10.664) 10.664 2.639 ( 0.000 0.000 19.334) 19.334 2.809 ( 0.000 0.000 0.907) 0.907 3.204 ( 0.000 0.000 5.476) 5.476 3.294 ( 0.000 0.000 3.476) 3.476 3.387 ( 0.000 0.000 3.393) 3.393 3.411 ( 0.000 0.000 -0.971) 0.971 3.510 ( 0.000 0.000 1.805) 1.805 3.575 ( 0.000 0.000 -1.573) 1.573 3.717 ( 0.000 0.000 3.696) 3.696 3.893 ( 0.000 0.000 -7.770) 7.770 4.883 ( 0.000 0.000 -1.154) 1.154 5.102 ( 0.000 0.000 -4.546) 4.546 5.945 ( 0.000 0.000 5.528) 5.528 6.771 ( 0.000 0.000 -13.827) 13.827 7.092 ( 0.000 0.000 41.134) 41.134 8.186 ( 0.000 0.000 1.039) 1.039 8.903 ( 0.000 0.000 38.377) 38.377 10.900 ( 0.000 0.000 -25.141) 25.141 11.125 ( 0.000 0.000 14.997) 14.997 12.043 ( 0.000 0.000 -14.145) 14.145 13.131 ( 0.000 0.000 6.379) 6.379 13.567 ( 0.000 0.000 -7.584) 7.584 16.113 ( 0.000 0.000 18.040) 18.040 16.116 ( 0.000 0.000 10.835) 10.835 16.706 ( 0.000 0.000 -7.090) 7.090 17.122 ( 0.000 0.000 -13.241) 13.241 ======================= Grid point 256 (77/125) ======================= q-point: ( 0.11 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( 17.412 -1.316 14.890) 22.948 1.393 ( 4.159 -0.084 18.800) 19.254 2.160 ( 2.529 -0.398 -13.026) 13.275 2.298 ( -1.921 -0.283 -9.703) 9.895 2.669 ( 2.146 -2.195 17.370) 17.639 2.816 ( 0.850 0.535 1.348) 1.681 3.124 ( -7.225 0.609 5.133) 8.884 3.286 ( 1.343 4.186 2.910) 5.272 3.352 ( -3.247 -1.205 -0.705) 3.535 3.447 ( 1.533 -1.856 1.523) 2.848 3.512 ( 0.261 -0.083 1.767) 1.788 3.561 ( -1.225 0.266 -1.349) 1.842 3.727 ( 0.782 -0.893 3.399) 3.600 3.940 ( 3.681 -0.856 -8.297) 9.117 4.880 ( -0.176 0.171 -1.326) 1.349 5.066 ( -2.857 1.467 -4.440) 5.480 5.938 ( -0.341 0.452 6.261) 6.287 6.768 ( -0.210 0.168 -13.586) 13.588 7.144 ( 5.177 0.142 41.130) 41.455 8.258 ( 7.340 0.066 0.748) 7.378 8.876 ( -2.845 -0.516 38.187) 38.297 10.850 ( -5.516 -2.672 -23.680) 24.460 11.252 ( 11.970 -0.137 14.212) 18.582 12.157 ( 11.185 -0.068 -12.695) 16.920 13.183 ( 5.482 -0.020 7.965) 9.670 13.603 ( 3.688 -0.033 -7.422) 8.288 15.877 ( -16.327 13.258 23.940) 31.866 16.079 ( -4.727 -0.893 10.654) 11.690 16.675 ( -3.230 -0.834 -7.074) 7.821 17.097 ( -3.808 -1.923 -14.745) 15.349 ======================= Grid point 257 (78/125) ======================= q-point: ( 0.22 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( 8.151 1.681 15.980) 18.018 1.638 ( 17.501 -3.201 9.060) 19.965 2.189 ( 0.036 1.083 -6.406) 6.497 2.256 ( -2.651 -0.838 -7.501) 8.000 2.739 ( 2.549 0.200 9.237) 9.585 2.821 ( -0.191 -0.282 6.242) 6.252 2.960 ( -8.345 0.613 3.872) 9.220 3.245 ( -2.312 2.423 -2.605) 4.243 3.337 ( 2.241 1.301 -0.481) 2.636 3.480 ( 0.020 -0.707 -0.581) 0.915 3.524 ( 0.658 -0.538 0.979) 1.296 3.534 ( -1.408 -1.498 -0.531) 2.123 3.771 ( 3.046 -1.012 3.266) 4.579 4.012 ( 2.202 -1.635 -7.788) 8.256 4.875 ( -0.205 0.193 -1.611) 1.635 4.983 ( -3.865 1.721 -3.747) 5.651 5.929 ( -0.071 0.619 7.547) 7.573 6.760 ( -0.378 0.335 -12.967) 12.977 7.265 ( 7.266 0.463 41.771) 42.401 8.449 ( 12.261 0.016 -0.285) 12.264 8.814 ( -4.122 -0.966 37.458) 37.697 10.750 ( -8.093 -4.113 -23.829) 25.500 11.541 ( 17.322 -0.168 16.143) 23.679 12.415 ( 14.043 -0.346 -8.580) 16.461 13.345 ( 11.642 -0.204 12.725) 17.248 13.701 ( 6.276 -0.033 -6.864) 9.301 15.369 ( -21.094 15.860 30.536) 40.360 15.959 ( -8.395 -0.611 9.403) 12.620 16.607 ( -4.734 -1.320 -6.882) 8.457 17.015 ( -5.827 -1.365 -16.778) 17.814 ======================= Grid point 258 (79/125) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.639 ( 9.858 0.202 12.241) 15.718 1.939 ( 10.950 -1.143 2.765) 11.352 2.144 ( -2.339 2.466 1.005) 3.545 2.221 ( -2.333 -2.222 -2.446) 4.045 2.671 ( -7.335 2.536 2.431) 8.133 2.785 ( -4.837 1.443 8.260) 9.680 2.897 ( 2.809 -0.911 -0.917) 3.092 3.213 ( 1.148 1.847 -5.276) 5.707 3.376 ( 2.587 1.861 -1.468) 3.509 3.448 ( -2.699 0.235 -1.191) 2.959 3.543 ( 0.434 -1.292 -1.852) 2.300 3.551 ( 0.603 -1.917 -0.892) 2.199 3.854 ( 4.499 -0.900 3.411) 5.718 4.042 ( -0.709 -1.921 -4.097) 4.580 4.868 ( -0.331 0.267 -1.407) 1.469 4.908 ( -2.515 0.752 -2.859) 3.881 5.925 ( 0.179 0.479 8.482) 8.498 6.749 ( -0.397 0.378 -12.237) 12.249 7.391 ( 6.075 0.635 43.303) 43.731 8.690 ( 11.434 0.026 0.610) 11.450 8.749 ( -2.639 -1.085 33.509) 33.630 10.623 ( -8.519 -3.692 -23.491) 25.260 11.866 ( 15.436 -0.126 18.011) 23.721 12.640 ( 8.548 -0.355 -3.516) 9.250 13.627 ( 16.755 -1.504 22.856) 28.380 13.829 ( 6.703 -0.016 -5.695) 8.796 14.866 ( -17.935 12.769 25.697) 33.839 15.787 ( -9.346 -0.234 6.954) 11.652 16.526 ( -4.709 -1.195 -6.520) 8.131 16.918 ( -4.902 -0.656 -17.467) 18.153 ======================= Grid point 259 (80/125) ======================= q-point: ( 0.44 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.835 ( 9.391 -1.340 6.809) 11.677 2.021 ( -2.954 1.246 0.552) 3.253 2.075 ( -1.349 2.238 5.072) 5.706 2.249 ( 2.744 -2.735 6.010) 7.150 2.501 ( -6.636 1.200 -2.823) 7.311 2.706 ( -2.077 0.432 7.780) 8.064 2.959 ( 2.552 0.622 -7.639) 8.078 3.232 ( 1.104 0.523 -5.164) 5.307 3.393 ( 0.937 1.889 -2.275) 3.102 3.402 ( -1.708 -0.706 -0.813) 2.019 3.561 ( 0.524 -0.506 -3.425) 3.501 3.568 ( -0.116 -0.747 -2.791) 2.891 3.941 ( 3.399 -0.520 2.229) 4.098 4.025 ( -2.032 -0.926 1.971) 2.978 4.855 ( -0.516 0.252 -0.334) 0.664 4.881 ( -0.390 -0.028 -3.111) 3.136 5.926 ( 0.112 0.169 8.943) 8.945 6.741 ( -0.175 0.173 -11.739) 11.741 7.470 ( 2.380 0.312 44.702) 44.767 8.700 ( -1.417 -0.422 35.194) 35.226 8.878 ( 5.561 -0.037 -3.823) 6.748 10.518 ( -4.064 -1.495 -22.800) 23.208 12.082 ( 6.200 -0.053 18.892) 19.883 12.743 ( 2.441 -0.092 -0.482) 2.490 13.930 ( 3.250 -0.007 -4.307) 5.396 13.960 ( 13.653 -3.155 49.547) 51.491 14.479 ( -12.464 7.126 0.399) 14.363 15.646 ( -4.474 -0.024 4.490) 6.339 16.465 ( -2.082 -0.509 -6.152) 6.514 16.855 ( -1.887 -0.189 -17.264) 17.368 ======================= Grid point 265 (81/125) ======================= q-point: ( 0.11 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( 6.882 -0.000 16.289) 17.683 1.606 ( 19.150 -0.000 9.693) 21.463 2.200 ( 1.102 -0.000 -8.094) 8.168 2.248 ( -3.104 0.000 -6.691) 7.376 2.735 ( 5.706 -0.000 13.807) 14.939 2.818 ( -2.095 0.000 2.821) 3.514 2.968 ( -8.730 0.000 5.718) 10.436 3.270 ( -3.122 0.000 -3.338) 4.570 3.350 ( 2.412 -0.000 1.607) 2.898 3.466 ( 1.281 -0.000 -1.320) 1.840 3.520 ( 0.633 -0.000 1.785) 1.894 3.526 ( -2.264 0.000 -1.445) 2.686 3.763 ( 3.553 -0.000 3.821) 5.218 3.995 ( 1.945 -0.000 -9.685) 9.879 4.876 ( -0.255 0.000 -1.480) 1.501 4.999 ( -4.452 0.000 -4.079) 6.038 5.935 ( -0.194 0.000 7.553) 7.556 6.763 ( -0.380 0.000 -12.902) 12.908 7.269 ( 7.333 -0.000 41.666) 42.307 8.449 ( 12.227 -0.000 -0.250) 12.230 8.805 ( -4.092 0.000 37.165) 37.390 10.713 ( -7.531 0.000 -23.291) 24.478 11.540 ( 17.372 -0.000 16.214) 23.762 12.412 ( 13.977 -0.000 -8.548) 16.384 13.343 ( 11.416 -0.000 12.979) 17.285 13.700 ( 6.284 -0.000 -6.823) 9.276 15.518 ( -24.742 0.000 25.885) 35.808 15.952 ( -8.110 0.000 9.569) 12.543 16.596 ( -4.471 0.000 -6.945) 8.260 17.000 ( -5.234 0.000 -15.220) 16.095 ======================= Grid point 266 (82/125) ======================= q-point: ( 0.22 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( 8.796 0.266 12.490) 15.279 1.920 ( 12.911 -0.711 4.860) 13.814 2.177 ( -3.082 0.944 -1.736) 3.661 2.198 ( -2.071 -0.419 -3.333) 3.946 2.702 ( -8.979 0.946 4.036) 9.890 2.800 ( -5.718 0.318 8.980) 10.650 2.886 ( 6.324 -0.277 3.435) 7.201 3.234 ( -0.598 0.537 -5.260) 5.321 3.396 ( 2.410 0.463 -0.282) 2.470 3.451 ( -3.061 0.124 -1.465) 3.395 3.520 ( 1.535 -0.706 -3.719) 4.085 3.537 ( 1.095 -0.174 0.703) 1.313 3.853 ( 5.625 0.457 3.619) 6.704 4.007 ( -1.196 -1.558 -7.829) 8.072 4.872 ( -0.182 0.103 -1.553) 1.567 4.917 ( -3.527 0.266 -2.941) 4.600 5.931 ( -0.086 0.179 8.526) 8.528 6.754 ( -0.481 0.156 -12.169) 12.179 7.399 ( 5.955 0.255 43.146) 43.556 8.692 ( 12.115 0.125 -1.166) 12.172 8.734 ( -3.026 -0.551 35.127) 35.261 10.576 ( -7.025 -1.420 -22.757) 23.859 11.864 ( 15.485 -0.048 17.990) 23.737 12.635 ( 8.697 -0.178 -3.564) 9.400 13.608 ( 15.626 -0.579 23.382) 28.128 13.828 ( 6.688 -0.023 -5.607) 8.727 15.031 ( -22.674 5.240 21.753) 31.855 15.783 ( -9.088 -0.141 7.341) 11.684 16.513 ( -4.142 -0.334 -6.609) 7.806 16.907 ( -4.445 -0.428 -16.429) 17.025 ======================= Grid point 267 (83/125) ======================= q-point: ( 0.33 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.819 ( 8.991 -0.534 7.577) 11.770 2.039 ( -2.572 0.644 -1.476) 3.035 2.114 ( -3.755 2.136 5.200) 6.761 2.204 ( 5.296 -2.335 4.999) 7.648 2.515 ( -8.066 0.460 -0.720) 8.111 2.707 ( -3.068 -0.186 7.876) 8.455 2.990 ( 3.764 2.385 -4.406) 6.266 3.225 ( -0.855 -1.110 -5.417) 5.595 3.391 ( -2.806 -0.424 -0.303) 2.854 3.419 ( 0.376 0.955 -2.509) 2.711 3.555 ( 1.527 -0.144 -4.401) 4.661 3.562 ( 1.183 -0.004 -1.608) 1.996 3.942 ( 3.460 0.724 0.976) 3.667 4.000 ( -0.289 -1.839 0.756) 2.009 4.861 ( -0.862 0.409 -0.799) 1.245 4.877 ( -0.530 -0.346 -2.644) 2.719 5.927 ( -0.226 0.043 8.969) 8.972 6.744 ( -0.403 0.150 -11.722) 11.730 7.474 ( 1.904 0.196 44.626) 44.667 8.695 ( -0.757 -0.205 35.084) 35.093 8.877 ( 5.569 -0.138 -3.719) 6.698 10.497 ( -1.625 -0.839 -22.486) 22.560 12.081 ( 6.275 -0.039 18.856) 19.873 12.741 ( 2.544 -0.165 -0.536) 2.605 13.909 ( 13.420 -2.304 44.836) 46.858 13.930 ( 3.181 -0.068 -4.184) 5.257 14.590 ( -18.728 4.921 3.851) 19.743 15.646 ( -4.387 -0.031 4.728) 6.450 16.460 ( -1.140 -0.053 -6.252) 6.355 16.851 ( -1.581 -0.247 -16.932) 17.007 ======================= Grid point 268 (84/125) ======================= q-point: (-0.56 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.865 ( -9.076 2.063 4.852) 10.497 2.000 ( 2.684 -1.346 0.459) 3.038 2.037 ( -1.352 -1.855 7.948) 8.273 2.295 ( 1.304 2.424 5.946) 6.552 2.472 ( 4.228 -2.065 -3.845) 6.077 2.693 ( 0.983 -0.936 7.563) 7.684 2.974 ( -2.461 2.221 -9.781) 10.327 3.207 ( -2.795 -2.190 -5.516) 6.560 3.359 ( -1.811 -1.705 -1.330) 2.821 3.414 ( 0.834 0.673 -2.108) 2.365 3.572 ( 0.494 0.661 -3.442) 3.540 3.584 ( 1.524 0.993 -2.579) 3.155 3.954 ( -1.369 0.807 2.544) 2.999 4.034 ( 2.326 0.123 3.354) 4.084 4.852 ( 0.173 -0.071 -0.539) 0.570 4.878 ( 0.175 -0.254 -2.644) 2.662 5.922 ( -0.457 -0.251 8.912) 8.927 6.739 ( -0.102 -0.096 -11.793) 11.794 7.464 ( -2.902 -0.287 44.757) 44.852 8.709 ( 2.205 0.480 35.425) 35.497 8.877 ( -5.562 -0.138 -3.956) 6.827 10.545 ( 6.804 1.528 -23.282) 24.304 12.083 ( -6.107 0.041 18.910) 19.872 12.744 ( -2.324 -0.073 -0.405) 2.361 13.929 ( -3.263 -0.090 -4.400) 5.479 14.005 ( -11.090 1.727 58.688) 59.752 14.366 ( 2.734 -5.185 -7.382) 9.427 15.646 ( 4.493 -0.006 4.192) 6.145 16.477 ( 3.141 0.800 -6.310) 7.094 16.857 ( 2.141 0.037 -17.371) 17.502 ======================= Grid point 269 (85/125) ======================= q-point: (-0.44 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.646 ( -10.710 1.295 10.999) 15.407 1.941 ( -8.163 -1.597 0.043) 8.318 2.111 ( 3.251 -0.752 3.022) 4.502 2.274 ( 1.133 3.807 0.374) 3.990 2.613 ( 5.225 -4.103 0.799) 6.691 2.752 ( 3.290 -2.195 6.858) 7.917 2.919 ( 0.111 1.694 -6.052) 6.286 3.170 ( -2.622 -2.973 -5.415) 6.711 3.339 ( -2.193 -2.030 -1.831) 3.504 3.444 ( 2.036 -0.141 -1.286) 2.413 3.568 ( 0.174 1.604 -1.881) 2.478 3.593 ( 0.880 2.495 -1.501) 3.041 3.888 ( -3.389 2.838 4.373) 6.218 4.062 ( 0.419 0.234 -0.592) 0.762 4.863 ( 0.469 -0.323 -1.261) 1.384 4.892 ( 1.034 -1.000 -2.449) 2.841 5.916 ( -0.522 -0.588 8.415) 8.452 6.742 ( 0.237 -0.400 -12.359) 12.368 7.379 ( -6.240 -0.708 43.508) 43.958 8.691 ( -11.696 0.113 -0.436) 11.705 8.769 ( 3.390 1.061 34.843) 35.024 10.696 ( 10.759 4.390 -24.753) 27.345 11.869 ( -15.343 0.154 18.015) 23.663 12.646 ( -8.282 0.243 -3.422) 8.964 13.657 ( -18.517 1.769 21.860) 28.703 13.828 ( -6.697 -0.055 -5.837) 8.883 14.623 ( 11.731 -13.838 31.290) 36.169 15.790 ( 9.540 0.056 6.228) 11.393 16.552 ( 5.490 1.721 -6.621) 8.772 16.927 ( 5.201 0.348 -18.335) 19.061 ======================= Grid point 270 (86/125) ======================= q-point: (-0.33 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( -8.611 -0.086 14.807) 17.129 1.702 ( -15.132 3.590 6.809) 16.977 2.170 ( 1.906 -0.910 -3.577) 4.154 2.277 ( 1.319 1.477 -8.124) 8.362 2.708 ( 1.622 -3.326 3.231) 4.912 2.816 ( 0.196 -1.351 10.163) 10.254 2.961 ( 5.398 1.060 -0.001) 5.501 3.197 ( 2.624 -2.968 -2.962) 4.947 3.312 ( -1.805 -1.433 -1.622) 2.818 3.477 ( 0.683 -0.713 -1.464) 1.766 3.548 ( -0.453 2.373 0.481) 2.463 3.579 ( 0.587 3.070 0.520) 3.168 3.802 ( -2.658 2.456 3.151) 4.799 4.038 ( -2.477 0.904 -4.393) 5.123 4.870 ( 0.077 -0.320 -1.926) 1.953 4.942 ( 2.349 -2.789 -2.796) 4.596 5.915 ( -0.211 -0.922 7.533) 7.592 6.753 ( 0.359 -0.520 -13.129) 13.144 7.254 ( -7.098 -0.684 42.008) 42.609 8.449 ( -12.358 -0.015 -0.440) 12.366 8.836 ( 4.237 1.488 38.256) 38.519 10.846 ( 9.435 6.372 -25.240) 27.689 11.545 ( -17.143 0.318 15.874) 23.366 12.423 ( -14.173 0.453 -8.665) 16.618 13.349 ( -12.238 0.307 11.965) 17.118 13.701 ( -6.239 0.020 -6.969) 9.354 15.026 ( 14.082 -21.505 40.400) 47.884 15.969 ( 8.748 0.433 8.787) 12.406 16.640 ( 5.191 2.223 -6.861) 8.886 17.036 ( 6.336 0.777 -19.217) 20.249 ======================= Grid point 271 (87/125) ======================= q-point: (-0.22 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( -12.356 2.489 15.351) 19.863 1.412 ( -7.428 2.611 15.773) 17.629 2.175 ( -1.042 1.265 -11.962) 12.074 2.302 ( 1.649 -0.134 -10.538) 10.667 2.729 ( 0.003 3.551 11.805) 12.327 2.796 ( -1.251 -1.358 6.079) 6.353 3.091 ( 5.804 -3.619 3.166) 7.537 3.231 ( -1.274 -0.942 2.243) 2.746 3.349 ( 3.944 -1.246 -1.677) 4.463 3.474 ( -1.189 0.212 -0.026) 1.208 3.523 ( -0.221 1.389 0.843) 1.639 3.568 ( 0.397 1.672 1.279) 2.142 3.754 ( -0.453 1.926 2.597) 3.265 3.962 ( -3.805 1.406 -6.559) 7.712 4.874 ( 0.062 -0.446 -1.720) 1.778 5.018 ( 2.119 -3.843 -3.728) 5.758 5.924 ( 0.181 -1.103 6.379) 6.476 6.763 ( 0.231 -0.444 -13.732) 13.741 7.139 ( -4.986 -0.350 41.229) 41.531 8.256 ( -7.440 -0.165 0.740) 7.479 8.893 ( 2.827 1.346 39.053) 39.179 10.936 ( 6.077 6.621 -24.187) 25.803 11.257 ( -11.895 0.515 13.259) 17.820 12.159 ( -11.395 0.157 -12.735) 17.090 13.184 ( -5.457 0.047 7.852) 9.562 13.604 ( -3.664 0.078 -7.440) 8.294 15.498 ( 11.594 -27.232 37.017) 47.394 16.095 ( 4.906 0.891 10.407) 11.540 16.702 ( 3.201 2.135 -7.039) 8.022 17.134 ( 4.612 1.674 -18.885) 19.512 ======================= Grid point 272 (88/125) ======================= q-point: (-0.11 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( -0.000 4.639 17.534) 18.138 1.351 ( 0.000 -0.253 19.504) 19.505 2.142 ( -0.000 1.785 -15.364) 15.468 2.320 ( -0.000 0.222 -11.183) 11.185 2.682 ( -0.000 4.571 17.900) 18.475 2.800 ( 0.000 -1.179 1.954) 2.282 3.208 ( -0.000 0.838 3.916) 4.005 3.210 ( 0.000 -6.950 4.294) 8.170 3.409 ( 0.000 -0.380 -0.485) 0.616 3.437 ( -0.000 2.690 0.972) 2.860 3.512 ( -0.000 0.579 1.800) 1.891 3.567 ( 0.000 -0.376 -0.355) 0.517 3.737 ( -0.000 1.898 3.430) 3.920 3.905 ( -0.000 1.246 -7.384) 7.488 4.879 ( 0.000 -0.393 -1.397) 1.451 5.072 ( 0.000 -3.216 -4.223) 5.308 5.936 ( 0.000 -0.938 5.648) 5.725 6.768 ( 0.000 -0.307 -13.909) 13.913 7.090 ( 0.000 -0.138 41.143) 41.143 8.185 ( 0.000 -0.187 1.067) 1.083 8.911 ( -0.000 0.964 38.914) 38.926 10.951 ( -0.000 5.587 -25.925) 26.520 11.126 ( -0.000 0.058 14.988) 14.988 12.043 ( 0.000 -0.007 -14.136) 14.136 13.132 ( -0.000 0.075 6.392) 6.393 13.568 ( -0.000 0.075 -7.577) 7.578 15.859 ( 0.000 -25.079 27.716) 37.378 16.135 ( -0.000 0.872 11.030) 11.064 16.718 ( -0.000 1.450 -7.113) 7.259 17.161 ( -0.000 2.909 -16.877) 17.126 ======================= Grid point 275 (89/125) ======================= q-point: ( 0.22 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.815 ( 8.896 -0.000 7.754) 11.801 2.043 ( -3.341 0.000 -2.112) 3.952 2.140 ( -5.173 0.000 4.819) 7.070 2.177 ( 7.483 -0.000 4.720) 8.847 2.519 ( -8.650 0.000 0.360) 8.657 2.704 ( -3.402 0.000 7.864) 8.568 3.017 ( 5.023 -0.000 -2.411) 5.572 3.210 ( -2.234 0.000 -5.846) 6.258 3.387 ( -3.223 0.000 -0.314) 3.238 3.427 ( 0.357 -0.000 -2.705) 2.728 3.554 ( 1.806 -0.000 -4.845) 5.171 3.563 ( 1.641 -0.000 -0.813) 1.831 3.964 ( -1.425 0.000 -3.373) 3.662 3.967 ( 5.205 -0.000 3.806) 6.448 4.867 ( -1.643 0.000 -1.840) 2.467 4.871 ( 0.059 -0.000 -1.540) 1.542 5.928 ( -0.369 0.000 8.979) 8.987 6.746 ( -0.490 0.000 -11.723) 11.734 7.476 ( 1.711 -0.000 44.588) 44.621 8.693 ( -0.504 0.000 35.062) 35.066 8.875 ( 5.576 -0.000 -3.678) 6.679 10.489 ( -0.653 0.000 -22.389) 22.399 12.081 ( 6.303 -0.000 18.837) 19.864 12.739 ( 2.586 -0.000 -0.552) 2.644 13.887 ( 13.012 -0.000 43.627) 45.526 13.929 ( 3.157 -0.000 -4.215) 5.266 14.635 ( -20.957 0.000 4.636) 21.464 15.645 ( -4.334 0.000 4.817) 6.480 16.460 ( -0.793 0.000 -6.371) 6.420 16.848 ( -1.414 0.000 -16.725) 16.785 ======================= Grid point 276 (90/125) ======================= q-point: ( 0.33 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.908 ( -7.063 2.772 1.946) 7.833 1.961 ( -2.671 -2.883 -0.383) 3.949 2.022 ( 0.299 -0.171 12.223) 12.227 2.331 ( 6.240 1.411 4.352) 7.738 2.437 ( 0.424 -1.523 -3.151) 3.525 2.679 ( 0.450 -0.475 7.370) 7.399 3.024 ( -2.942 2.602 -10.917) 11.602 3.162 ( -3.699 -2.391 -5.724) 7.223 3.339 ( -2.141 -0.584 -0.390) 2.253 3.423 ( 0.300 0.285 -2.939) 2.968 3.581 ( 1.108 0.324 -3.460) 3.647 3.598 ( 2.171 0.432 -2.449) 3.302 3.965 ( 1.044 0.337 2.212) 2.469 4.033 ( 1.529 -0.066 4.300) 4.565 4.852 ( -0.084 0.027 -1.209) 1.212 4.874 ( 0.062 -0.189 -1.651) 1.663 5.918 ( -0.660 -0.126 8.890) 8.915 6.738 ( -0.293 -0.023 -11.849) 11.853 7.461 ( -3.234 -0.117 44.776) 44.893 8.715 ( 2.751 0.219 35.665) 35.772 8.875 ( -5.576 -0.099 -4.082) 6.911 10.566 ( 8.579 0.659 -23.673) 25.188 12.083 ( -6.042 0.015 18.910) 19.852 12.742 ( -2.245 -0.069 -0.348) 2.273 13.928 ( -3.265 -0.059 -4.453) 5.522 14.018 ( -6.161 0.040 66.052) 66.339 14.309 ( -6.732 -1.400 -13.870) 15.481 15.646 ( 4.456 -0.010 3.983) 5.976 16.489 ( 3.769 0.397 -6.542) 7.560 16.857 ( 2.306 -0.011 -17.308) 17.461 ======================= Grid point 277 (91/125) ======================= q-point: (-0.56 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.691 ( -10.231 3.803 8.516) 13.844 1.878 ( -6.887 -5.109 1.212) 8.660 2.120 ( 4.843 1.219 1.640) 5.256 2.348 ( 0.137 4.391 2.965) 5.300 2.532 ( 3.543 -4.874 0.644) 6.061 2.717 ( 1.962 -1.578 4.951) 5.554 2.955 ( 0.840 2.263 -10.134) 10.417 3.114 ( -3.254 -3.170 -5.277) 6.962 3.311 ( -1.672 -1.086 -1.156) 2.305 3.443 ( 1.532 -0.008 -1.511) 2.152 3.592 ( 0.731 1.030 -1.630) 2.062 3.631 ( 2.067 1.686 -3.095) 4.086 3.946 ( -1.991 3.550 4.658) 6.186 4.049 ( -0.281 -1.671 2.309) 2.864 4.858 ( 0.460 -0.214 -1.296) 1.392 4.876 ( -0.178 -0.756 -1.720) 1.887 5.907 ( -0.754 -0.406 8.356) 8.400 6.737 ( 0.066 -0.244 -12.484) 12.486 7.368 ( -6.366 -0.456 43.659) 44.123 8.693 ( -12.145 0.086 -2.150) 12.334 8.784 ( 4.303 0.668 36.852) 37.108 10.764 ( 12.709 2.994 -26.029) 29.120 11.871 ( -15.233 0.109 17.981) 23.567 12.648 ( -8.017 0.068 -3.331) 8.682 13.684 ( -20.119 1.182 20.684) 28.879 13.827 ( -6.658 -0.077 -6.012) 8.971 14.418 ( 7.028 -8.742 36.128) 37.829 15.789 ( 9.522 -0.087 5.449) 10.971 16.580 ( 6.062 1.254 -6.825) 9.214 16.931 ( 5.311 0.129 -18.597) 19.341 ======================= Grid point 278 (92/125) ======================= q-point: (-0.44 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.486 ( -7.653 3.565 11.831) 14.534 1.740 ( -11.427 -0.026 4.221) 12.181 2.167 ( 2.196 0.985 -1.493) 2.832 2.301 ( -1.633 0.937 -7.105) 7.350 2.638 ( 3.970 -3.927 3.002) 6.340 2.776 ( 1.998 -2.811 7.340) 8.110 2.991 ( 2.086 1.921 -1.666) 3.289 3.144 ( 4.597 -2.941 -4.761) 7.243 3.291 ( -1.275 -0.885 -1.396) 2.087 3.466 ( 0.508 -0.330 -1.017) 1.184 3.591 ( 0.479 1.988 0.049) 2.045 3.637 ( 0.756 3.512 -1.550) 3.912 3.852 ( -3.634 3.136 4.256) 6.416 4.038 ( -2.308 -0.850 -1.513) 2.888 4.864 ( -0.151 -0.381 -2.244) 2.281 4.893 ( 0.617 -2.593 -1.508) 3.063 5.899 ( -0.481 -0.777 7.525) 7.580 6.744 ( 0.309 -0.465 -13.306) 13.318 7.243 ( -6.908 -0.581 42.238) 42.803 8.448 ( -12.479 -0.011 -0.694) 12.498 8.862 ( 4.417 1.326 39.221) 39.491 10.956 ( 10.807 5.724 -26.918) 29.566 11.552 ( -16.782 0.385 15.290) 22.706 12.430 ( -14.260 0.313 -8.777) 16.748 13.354 ( -12.949 0.242 10.818) 16.875 13.701 ( -6.171 -0.013 -7.098) 9.405 14.675 ( 8.055 -17.206 49.804) 53.304 15.972 ( 8.880 -0.052 7.703) 11.756 16.679 ( 5.511 2.050 -6.914) 9.076 17.043 ( 6.300 0.219 -20.456) 21.405 ======================= Grid point 279 (93/125) ======================= q-point: (-0.33 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( -6.305 4.078 14.461) 16.294 1.483 ( -10.150 4.812 11.044) 15.752 2.198 ( 1.067 1.044 -9.557) 9.673 2.283 ( -0.427 -2.091 -11.247) 11.447 2.736 ( 3.003 -1.424 3.715) 4.985 2.812 ( 0.631 1.552 12.385) 12.498 3.017 ( 0.970 -3.633 2.612) 4.579 3.244 ( 1.657 1.396 -0.627) 2.256 3.317 ( 4.450 -2.162 -2.031) 5.348 3.462 ( -1.530 -0.833 -0.997) 2.007 3.569 ( -0.116 3.563 0.247) 3.573 3.610 ( -0.195 2.775 2.339) 3.635 3.785 ( -1.245 1.364 2.084) 2.785 3.981 ( -3.345 0.634 -4.871) 5.943 4.865 ( -0.144 -0.660 -2.274) 2.373 4.941 ( 0.945 -4.580 -2.415) 5.263 5.903 ( -0.042 -1.178 6.553) 6.658 6.754 ( 0.250 -0.536 -13.933) 13.945 7.132 ( -4.709 -0.385 41.360) 41.629 8.252 ( -7.597 -0.186 0.717) 7.633 8.920 ( 2.831 1.593 40.296) 40.427 11.060 ( 6.120 6.891 -22.443) 24.262 11.273 ( -10.991 1.417 8.920) 14.226 12.162 ( -11.681 0.148 -12.809) 17.336 13.184 ( -5.406 0.039 7.629) 9.350 13.606 ( -3.612 0.078 -7.468) 8.296 15.013 ( 6.773 -26.225 51.216) 57.936 16.106 ( 5.022 0.301 9.577) 10.818 16.744 ( 3.222 2.456 -6.962) 8.055 17.149 ( 4.543 0.205 -21.804) 22.274 ======================= Grid point 280 (94/125) ======================= q-point: (-0.22 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( -0.000 7.173 15.413) 17.000 1.365 ( -0.000 2.242 16.648) 16.798 2.183 ( -0.000 2.685 -14.642) 14.886 2.308 ( 0.000 -2.175 -11.383) 11.589 2.771 ( 0.000 -1.134 3.121) 3.320 2.780 ( -0.000 5.463 15.515) 16.448 3.082 ( 0.000 -7.313 4.949) 8.830 3.238 ( -0.000 2.222 0.317) 2.244 3.399 ( 0.000 -0.475 1.919) 1.977 3.441 ( 0.000 -1.984 -3.948) 4.418 3.541 ( -0.000 2.719 0.429) 2.753 3.584 ( -0.000 2.222 3.165) 3.867 3.767 ( -0.000 1.246 2.849) 3.109 3.931 ( -0.000 1.510 -6.692) 6.860 4.870 ( 0.000 -0.664 -1.982) 2.090 4.996 ( 0.000 -5.172 -3.252) 6.109 5.915 ( 0.000 -1.356 5.931) 6.084 6.761 ( 0.000 -0.505 -14.101) 14.110 7.087 ( 0.000 -0.212 41.165) 41.166 8.180 ( 0.000 -0.286 1.138) 1.174 8.934 ( -0.000 1.555 40.181) 40.211 11.080 ( -0.000 8.629 -28.114) 29.408 11.127 ( -0.000 0.088 14.964) 14.964 12.043 ( 0.000 -0.011 -14.112) 14.112 13.134 ( -0.000 0.114 6.424) 6.425 13.569 ( -0.000 0.115 -7.560) 7.561 15.343 ( 0.000 -31.056 45.187) 54.830 16.150 ( -0.000 0.714 10.486) 10.511 16.754 ( -0.000 2.420 -7.043) 7.447 17.193 ( -0.000 0.686 -21.343) 21.354 ======================= Grid point 285 (95/125) ======================= q-point: (-0.67 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.762 ( -9.582 0.000 7.472) 12.151 1.793 ( -7.135 0.000 2.073) 7.430 2.133 ( 6.076 -0.000 0.577) 6.103 2.407 ( -1.687 0.000 5.053) 5.327 2.468 ( 4.355 -0.000 -0.189) 4.359 2.702 ( 1.355 -0.000 4.084) 4.303 2.982 ( 0.820 -0.000 -13.005) 13.031 3.079 ( -3.435 0.000 -3.864) 5.170 3.302 ( -1.493 0.000 -0.766) 1.678 3.443 ( 1.370 -0.000 -1.611) 2.115 3.601 ( 0.823 -0.000 -1.318) 1.554 3.647 ( 2.647 -0.000 -4.069) 4.854 3.999 ( 1.427 -0.000 2.359) 2.757 4.013 ( -3.415 0.000 5.716) 6.659 4.856 ( 0.388 -0.000 -1.465) 1.515 4.869 ( -0.604 0.000 -1.222) 1.364 5.903 ( -0.828 0.000 8.333) 8.374 6.734 ( -0.010 0.000 -12.537) 12.537 7.364 ( -6.412 0.000 43.712) 44.180 8.694 ( -12.318 0.000 -2.858) 12.645 8.790 ( 4.668 -0.000 37.686) 37.974 10.791 ( 13.482 -0.000 -26.584) 29.808 11.872 ( -15.181 0.000 17.956) 23.513 12.649 ( -7.907 0.000 -3.294) 8.565 13.695 ( -20.779 0.000 20.093) 28.905 13.826 ( -6.632 0.000 -6.123) 9.026 14.339 ( 5.325 -0.000 38.139) 38.509 15.788 ( 9.466 -0.000 5.105) 10.755 16.592 ( 6.260 -0.000 -6.922) 9.333 16.932 ( 5.346 -0.000 -18.600) 19.353 ======================= Grid point 287 (96/125) ======================= q-point: (-0.56 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( -6.298 6.151 7.849) 11.794 1.691 ( -7.760 -5.085 4.344) 10.244 2.206 ( 1.850 2.759 -3.522) 4.842 2.296 ( -6.492 -1.418 -2.417) 7.071 2.591 ( 7.169 -1.265 2.963) 7.860 2.734 ( 1.821 -1.532 5.156) 5.679 3.020 ( -1.122 1.139 -1.594) 2.258 3.102 ( 7.819 -1.616 -7.165) 10.728 3.281 ( -0.850 -0.293 -1.157) 1.465 3.464 ( 0.647 0.004 -0.408) 0.765 3.613 ( 0.657 0.551 0.873) 1.224 3.688 ( 2.123 1.798 -5.527) 6.188 3.901 ( -6.119 2.023 6.395) 9.079 4.015 ( -1.095 -1.324 -0.298) 1.744 4.853 ( -1.196 -0.809 -1.317) 1.955 4.865 ( 0.288 -0.446 -1.632) 1.716 5.890 ( -0.628 -0.296 7.525) 7.557 6.738 ( 0.261 -0.186 -13.416) 13.420 7.235 ( -6.785 -0.225 42.369) 42.909 8.448 ( -12.558 -0.005 -0.885) 12.589 8.879 ( 4.555 0.530 39.865) 40.128 11.029 ( 11.573 2.301 -28.005) 30.389 11.557 ( -16.366 0.198 14.598) 21.931 12.433 ( -14.288 0.097 -8.865) 16.815 13.357 ( -13.428 0.077 9.823) 16.638 13.701 ( -6.110 -0.011 -7.203) 9.445 14.462 ( 4.729 -6.492 55.569) 56.146 15.969 ( 8.830 -0.134 6.762) 11.122 16.705 ( 5.659 0.827 -6.959) 9.008 17.046 ( 6.206 0.058 -20.687) 21.598 ======================= Grid point 288 (97/125) ======================= q-point: (-0.44 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( -4.619 5.899 11.054) 13.353 1.551 ( -7.600 2.166 7.487) 10.886 2.187 ( -0.502 -2.502 -4.935) 5.556 2.255 ( -1.199 -0.414 -11.555) 11.625 2.727 ( 5.145 0.621 4.985) 7.190 2.801 ( 3.979 -2.339 7.810) 9.072 2.984 ( -2.368 -0.446 2.259) 3.303 3.261 ( 4.110 0.479 -2.912) 5.060 3.283 ( 3.579 -1.419 -2.752) 4.732 3.458 ( -1.405 0.327 1.128) 1.832 3.617 ( 0.702 1.461 2.127) 2.675 3.674 ( -1.020 4.504 -1.547) 4.870 3.793 ( -3.326 -0.635 2.419) 4.161 3.986 ( -2.173 0.042 -4.076) 4.619 4.845 ( -0.727 -1.863 -1.899) 2.758 4.878 ( 0.175 -1.881 -1.748) 2.574 5.886 ( -0.218 -0.721 6.711) 6.753 6.746 ( 0.257 -0.368 -14.083) 14.090 7.127 ( -4.479 -0.245 41.458) 41.700 8.250 ( -7.735 -0.121 0.691) 7.767 8.944 ( 2.858 1.072 41.316) 41.429 11.151 ( 2.618 3.129 -11.856) 12.539 11.310 ( -6.637 2.536 -4.570) 8.448 12.164 ( -11.888 0.071 -12.889) 17.535 13.185 ( -5.336 0.009 7.364) 9.094 13.607 ( -3.555 0.046 -7.495) 8.296 14.637 ( 3.513 -15.591 60.963) 63.023 16.106 ( 5.037 -0.220 8.309) 9.719 16.781 ( 3.247 1.619 -6.888) 7.785 17.149 ( 4.267 -0.065 -22.727) 23.124 ======================= Grid point 289 (98/125) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( -0.000 6.584 13.167) 14.722 1.433 ( -0.000 5.332 11.384) 12.571 2.228 ( -0.000 2.224 -13.477) 13.659 2.235 ( 0.000 -5.881 -8.847) 10.623 2.761 ( -0.000 0.471 6.758) 6.774 2.868 ( -0.000 3.835 7.931) 8.810 2.965 ( 0.000 -5.709 5.273) 7.772 3.268 ( -0.000 0.923 -1.819) 2.040 3.395 ( 0.000 -2.642 -5.817) 6.388 3.406 ( -0.000 1.379 4.785) 4.980 3.603 ( -0.000 4.097 -0.347) 4.112 3.624 ( -0.000 1.947 3.936) 4.391 3.774 ( 0.000 -0.525 0.849) 0.998 3.954 ( -0.000 1.084 -6.160) 6.255 4.854 ( 0.000 -1.338 -2.404) 2.751 4.907 ( 0.000 -4.292 -1.958) 4.718 5.893 ( 0.000 -1.110 6.234) 6.332 6.752 ( 0.000 -0.477 -14.284) 14.292 7.083 ( 0.000 -0.186 41.191) 41.191 8.175 ( 0.000 -0.251 1.219) 1.245 8.961 ( -0.000 1.434 41.484) 41.509 11.128 ( -0.000 0.078 14.938) 14.938 11.230 ( -0.000 7.861 -31.232) 32.206 12.043 ( 0.000 -0.009 -14.085) 14.085 13.136 ( -0.000 0.100 6.461) 6.461 13.571 ( -0.000 0.100 -7.540) 7.540 14.850 ( 0.000 -23.678 58.806) 63.395 16.156 ( 0.000 -0.033 9.363) 9.363 16.796 ( -0.000 2.174 -6.908) 7.242 17.194 ( 0.000 -0.230 -23.350) 23.351 ======================= Grid point 296 (99/125) ======================= q-point: (-0.56 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.494 ( -7.796 0.000 9.414) 12.223 1.555 ( -1.760 0.000 5.603) 5.873 2.156 ( -4.420 0.000 -3.422) 5.590 2.254 ( 0.708 -0.000 -10.221) 10.245 2.749 ( 8.868 -0.000 4.309) 9.859 2.762 ( 1.641 -0.000 7.120) 7.307 2.983 ( -2.716 0.000 1.730) 3.220 3.263 ( 7.881 -0.000 -5.239) 9.464 3.272 ( -0.025 0.000 -1.696) 1.696 3.463 ( -0.937 0.000 2.084) 2.285 3.628 ( 0.863 -0.000 3.216) 3.330 3.734 ( 1.486 -0.000 -8.671) 8.798 3.770 ( -7.121 0.000 7.920) 10.651 3.986 ( -1.480 0.000 -3.966) 4.233 4.822 ( -1.215 0.000 -0.726) 1.416 4.866 ( 0.068 -0.000 -2.368) 2.369 5.879 ( -0.282 0.000 6.776) 6.782 6.742 ( 0.257 -0.000 -14.136) 14.138 7.124 ( -4.391 0.000 41.493) 41.725 8.248 ( -7.789 0.000 0.680) 7.819 8.954 ( 2.874 -0.000 41.702) 41.801 11.176 ( -0.219 0.000 -4.827) 4.832 11.337 ( -3.444 0.000 -12.997) 13.445 12.165 ( -11.956 0.000 -12.925) 17.606 13.185 ( -5.296 0.000 7.234) 8.965 13.607 ( -3.529 0.000 -7.509) 8.297 14.497 ( 2.358 -0.000 64.501) 64.544 16.103 ( 5.010 -0.000 7.656) 9.149 16.796 ( 3.256 -0.000 -6.857) 7.591 17.149 ( 4.167 -0.000 -22.797) 23.174 ======================= Grid point 298 (100/125) ======================= q-point: (-0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.397 ( -0.000 2.738 11.693) 12.009 1.523 ( -0.000 3.675 6.215) 7.220 2.136 ( 0.000 -4.015 -5.011) 6.421 2.255 ( -0.000 0.794 -12.334) 12.360 2.775 ( -0.000 0.722 7.627) 7.661 2.894 ( 0.000 -2.185 5.229) 5.667 2.910 ( -0.000 1.058 3.293) 3.459 3.274 ( -0.000 0.001 -2.211) 2.211 3.361 ( 0.000 -1.109 -6.505) 6.599 3.434 ( -0.000 1.233 5.964) 6.090 3.647 ( -0.000 0.694 4.009) 4.069 3.667 ( -0.000 2.615 5.134) 5.762 3.755 ( 0.000 -1.219 -6.314) 6.430 3.967 ( -0.000 0.384 -5.891) 5.904 4.818 ( 0.000 -1.806 -0.954) 2.043 4.869 ( 0.000 -0.617 -2.449) 2.525 5.879 ( 0.000 -0.416 6.429) 6.443 6.746 ( 0.000 -0.197 -14.383) 14.384 7.081 ( 0.000 -0.074 41.208) 41.208 8.172 ( 0.000 -0.099 1.272) 1.276 8.980 ( -0.000 0.582 42.270) 42.274 11.129 ( -0.000 0.031 14.920) 14.920 11.332 ( -0.000 3.239 -33.896) 34.050 12.043 ( 0.000 -0.003 -14.067) 14.067 13.137 ( -0.000 0.039 6.484) 6.484 13.573 ( -0.000 0.039 -7.526) 7.527 14.559 ( 0.000 -8.793 66.098) 66.680 16.152 ( 0.000 -0.203 8.202) 8.205 16.823 ( -0.000 0.866 -6.813) 6.868 17.191 ( 0.000 -0.098 -23.704) 23.705 ======================= Grid point 340 (101/125) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( 0.000 0.000 18.682) 18.682 1.736 ( 0.000 0.000 17.547) 17.547 1.782 ( 0.000 0.000 -18.151) 18.151 2.058 ( 0.000 0.000 -14.499) 14.499 2.821 ( 0.000 0.000 1.774) 1.774 2.822 ( 0.000 0.000 0.545) 0.545 3.329 ( 0.000 0.000 4.854) 4.854 3.367 ( 0.000 0.000 3.597) 3.597 3.388 ( 0.000 0.000 -1.620) 1.620 3.423 ( 0.000 0.000 -1.118) 1.118 3.596 ( 0.000 0.000 4.741) 4.741 3.623 ( 0.000 0.000 8.141) 8.141 3.733 ( 0.000 0.000 -7.881) 7.881 3.741 ( 0.000 0.000 -2.238) 2.238 4.891 ( 0.000 0.000 2.442) 2.442 4.983 ( 0.000 0.000 -6.177) 6.177 6.154 ( 0.000 0.000 14.084) 14.084 6.466 ( 0.000 0.000 -16.060) 16.060 7.766 ( 0.000 0.000 25.366) 25.366 8.111 ( 0.000 0.000 -9.600) 9.600 9.654 ( 0.000 0.000 35.963) 35.963 10.332 ( 0.000 0.000 -31.233) 31.233 11.434 ( 0.000 0.000 15.586) 15.586 11.746 ( 0.000 0.000 -15.301) 15.301 13.266 ( 0.000 0.000 7.028) 7.028 13.413 ( 0.000 0.000 -7.595) 7.595 16.336 ( 0.000 0.000 10.731) 10.731 16.476 ( 0.000 0.000 16.348) 16.348 16.544 ( 0.000 0.000 -7.641) 7.641 16.826 ( 0.000 0.000 -16.131) 16.131 ======================= Grid point 341 (102/125) ======================= q-point: ( 0.11 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.550 ( 12.378 -1.062 15.881) 20.163 1.752 ( 1.979 0.411 16.702) 16.823 1.868 ( 7.462 -0.763 -15.539) 17.255 2.058 ( 0.123 0.096 -13.682) 13.683 2.821 ( 0.442 0.496 1.512) 1.652 2.835 ( 0.756 -1.063 0.192) 1.319 3.247 ( -6.648 1.424 5.018) 8.450 3.310 ( -5.458 1.352 -1.637) 5.856 3.372 ( 0.715 1.990 3.537) 4.121 3.441 ( 0.770 1.045 -2.690) 2.987 3.595 ( -1.243 -0.759 4.853) 5.067 3.619 ( -1.006 -1.181 6.377) 6.564 3.745 ( 1.588 0.121 -2.162) 2.685 3.787 ( 3.231 -3.266 -5.856) 7.443 4.880 ( -0.805 0.499 1.779) 2.016 4.956 ( -2.095 0.948 -5.438) 5.904 6.156 ( 0.364 0.368 14.222) 14.231 6.467 ( 0.248 0.262 -15.915) 15.919 7.822 ( 5.683 0.098 25.713) 26.334 8.175 ( 6.547 0.077 -10.006) 11.958 9.623 ( -3.618 -1.124 35.705) 35.906 10.295 ( -4.513 -1.872 -30.894) 31.278 11.562 ( 12.797 -0.038 15.894) 20.406 11.876 ( 12.966 -0.042 -15.062) 19.874 13.320 ( 5.616 0.010 6.411) 8.523 13.455 ( 4.312 -0.015 -7.146) 8.347 16.284 ( -5.663 1.024 11.076) 12.482 16.333 ( -11.640 4.731 16.920) 21.075 16.527 ( -2.117 -0.981 -5.262) 5.756 16.770 ( -4.922 1.054 -17.719) 18.421 ======================= Grid point 342 (103/125) ======================= q-point: ( 0.22 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.779 ( 6.868 1.692 13.364) 15.120 1.834 ( 9.127 -1.308 10.213) 13.760 2.020 ( 6.783 -0.522 -9.388) 11.594 2.070 ( 1.416 -0.710 -10.615) 10.732 2.825 ( 0.758 2.309 2.373) 3.396 2.863 ( 0.951 -0.059 -1.226) 1.552 3.081 ( -8.317 2.604 5.615) 10.367 3.173 ( -6.560 2.250 -4.106) 8.060 3.367 ( 1.044 2.550 2.998) 4.072 3.434 ( -0.145 1.503 -3.262) 3.595 3.561 ( -2.911 -1.380 2.789) 4.261 3.592 ( -2.518 -0.626 1.870) 3.198 3.815 ( 4.197 -2.415 2.323) 5.371 3.890 ( 3.517 -4.735 -4.545) 7.447 4.858 ( -0.823 0.538 0.455) 1.084 4.901 ( -2.436 0.937 -3.635) 4.475 6.161 ( 0.608 0.575 14.442) 14.467 6.470 ( 0.350 0.461 -15.520) 15.530 7.962 ( 8.712 0.292 26.915) 28.292 8.342 ( 10.531 0.159 -11.348) 15.482 9.546 ( -5.569 -1.787 34.978) 35.463 10.204 ( -6.993 -2.850 -30.248) 31.176 11.878 ( 18.968 -0.126 16.739) 25.298 12.189 ( 18.252 -0.222 -13.736) 22.844 13.477 ( 11.084 0.217 4.033) 11.797 13.571 ( 7.765 0.097 -5.690) 9.627 15.966 ( -18.265 7.845 24.338) 31.425 16.127 ( -11.464 0.816 5.692) 12.825 16.482 ( -3.513 -1.368 -3.495) 5.141 16.654 ( -5.497 0.735 -18.159) 18.987 ======================= Grid point 343 (104/125) ======================= q-point: ( 0.33 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.865 ( 4.817 0.914 9.390) 10.592 1.969 ( 3.733 1.623 -0.562) 4.109 2.132 ( 4.354 -0.840 -1.092) 4.567 2.153 ( 5.398 -3.993 -3.378) 7.517 2.741 ( -7.586 4.862 4.125) 9.910 2.827 ( -3.907 4.690 -4.060) 7.331 2.941 ( -2.275 1.347 6.837) 7.330 3.086 ( 0.046 1.739 -7.236) 7.442 3.369 ( 1.052 1.806 1.437) 2.536 3.414 ( -0.871 0.829 -2.365) 2.653 3.523 ( -2.331 -1.554 0.292) 2.817 3.545 ( -2.749 -0.652 -1.186) 3.064 3.925 ( 4.235 -3.241 4.027) 6.683 3.992 ( 2.777 -4.224 -2.232) 5.526 4.842 ( -0.426 0.329 -0.524) 0.751 4.858 ( -1.463 0.335 -1.889) 2.412 6.168 ( 0.576 0.498 14.539) 14.559 6.472 ( 0.284 0.459 -15.009) 15.019 8.124 ( 8.018 0.430 28.880) 29.975 8.545 ( 10.249 0.226 -13.476) 16.932 9.454 ( -5.353 -1.682 33.801) 34.264 10.090 ( -7.046 -2.563 -29.302) 30.246 12.227 ( 16.125 -0.194 16.933) 23.383 12.507 ( 13.512 -0.345 -10.289) 16.987 13.732 ( 13.978 0.260 -1.685) 14.081 13.739 ( 11.061 0.132 -2.663) 11.378 15.543 ( -18.654 6.261 30.821) 36.566 15.869 ( -13.437 1.522 -1.762) 13.637 16.425 ( -3.448 -1.176 -1.805) 4.066 16.565 ( -3.607 -0.111 -15.736) 16.144 ======================= Grid point 344 (105/125) ======================= q-point: ( 0.44 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.937 ( 2.583 0.185 3.532) 4.380 1.991 ( 0.448 0.810 -2.156) 2.346 2.217 ( 3.078 -1.241 6.485) 7.285 2.300 ( 6.328 -3.796 -1.350) 7.502 2.517 ( -9.754 4.261 5.802) 12.123 2.693 ( -3.654 3.214 -9.288) 10.485 2.936 ( 0.925 0.959 6.816) 6.945 3.096 ( 1.081 0.795 -8.034) 8.145 3.373 ( 0.753 0.824 0.441) 1.200 3.389 ( -1.199 0.076 -0.639) 1.361 3.501 ( -1.070 -0.767 -1.618) 2.086 3.512 ( -0.911 -0.342 -2.507) 2.689 4.010 ( 1.909 -1.539 3.892) 4.600 4.056 ( 1.008 -1.621 -0.178) 1.917 4.836 ( -0.093 0.143 -0.933) 0.948 4.839 ( -0.442 -0.023 -0.987) 1.082 6.173 ( 0.238 0.190 14.534) 14.537 6.473 ( 0.107 0.195 -14.631) 14.633 8.235 ( 3.381 0.231 30.622) 30.809 8.693 ( 4.522 0.135 -15.324) 15.977 9.387 ( -2.360 -0.712 32.653) 32.746 10.002 ( -3.262 -1.052 -28.338) 28.544 12.447 ( 6.108 -0.103 16.075) 17.196 12.680 ( 4.417 -0.149 -6.795) 8.106 13.887 ( 5.135 0.100 1.159) 5.265 14.009 ( 10.272 -0.165 -10.582) 14.748 15.206 ( -10.325 2.574 37.981) 39.443 15.652 ( -6.639 0.727 -7.184) 9.809 16.383 ( -1.455 -0.471 -0.520) 1.616 16.519 ( -1.282 -0.159 -14.177) 14.236 ======================= Grid point 350 (106/125) ======================= q-point: ( 0.11 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.806 ( 3.438 -0.000 14.137) 14.549 1.809 ( 13.252 -0.000 10.313) 16.792 2.017 ( 7.209 -0.000 -9.764) 12.137 2.064 ( 0.569 -0.000 -11.016) 11.031 2.853 ( 2.634 -0.000 1.235) 2.909 2.855 ( 1.280 -0.000 0.787) 1.502 3.104 ( -8.666 0.000 5.590) 10.313 3.193 ( -6.724 0.000 -4.003) 7.825 3.397 ( 0.783 -0.000 2.648) 2.761 3.447 ( -0.480 0.000 -1.979) 2.036 3.546 ( -3.358 0.000 3.997) 5.220 3.588 ( -1.866 0.000 2.394) 3.035 3.804 ( 4.177 -0.000 0.166) 4.180 3.831 ( 3.256 -0.000 -5.219) 6.151 4.863 ( -1.001 0.000 0.599) 1.167 4.910 ( -2.849 0.000 -3.906) 4.835 6.166 ( 0.528 -0.000 14.395) 14.405 6.474 ( 0.316 -0.000 -15.467) 15.470 7.965 ( 8.755 -0.000 26.853) 28.244 8.343 ( 10.539 -0.000 -11.284) 15.440 9.530 ( -5.364 0.000 34.551) 34.965 10.178 ( -6.600 0.000 -29.706) 30.430 11.877 ( 18.943 -0.000 16.720) 25.266 12.187 ( 18.180 -0.000 -13.669) 22.746 13.479 ( 11.133 -0.000 4.053) 11.847 13.572 ( 7.812 -0.000 -5.614) 9.620 16.039 ( -19.984 0.000 20.973) 28.969 16.133 ( -11.009 0.000 7.142) 13.123 16.471 ( -3.225 0.000 -3.073) 4.455 16.662 ( -6.039 0.000 -17.724) 18.724 ======================= Grid point 351 (107/125) ======================= q-point: ( 0.22 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.876 ( 3.939 0.290 9.938) 10.694 1.989 ( 4.355 0.604 0.826) 4.473 2.104 ( 4.519 -1.438 -3.578) 5.940 2.125 ( 4.384 -0.110 -3.479) 5.598 2.804 ( -7.362 1.997 5.331) 9.306 2.890 ( -2.229 2.067 -2.427) 3.890 2.956 ( -2.807 0.396 6.963) 7.518 3.104 ( -1.420 0.403 -7.366) 7.512 3.400 ( 0.214 1.368 0.938) 1.673 3.426 ( -1.621 0.355 -1.339) 2.132 3.496 ( -1.942 -1.173 1.347) 2.639 3.544 ( -2.391 0.257 -1.755) 2.977 3.891 ( 4.791 -0.257 1.115) 4.925 3.921 ( 4.260 -3.386 -1.459) 5.634 4.847 ( -0.575 0.148 -0.517) 0.787 4.862 ( -1.912 0.123 -2.012) 2.778 6.174 ( 0.344 0.189 14.526) 14.531 6.478 ( 0.130 0.181 -14.985) 14.987 8.129 ( 7.958 0.167 28.758) 29.839 8.548 ( 10.220 0.083 -13.324) 16.792 9.433 ( -4.744 -0.659 33.317) 33.659 10.058 ( -6.043 -1.001 -28.674) 29.321 12.224 ( 16.131 -0.086 16.843) 23.322 12.502 ( 13.548 -0.162 -10.197) 16.957 13.735 ( 14.887 0.107 -1.264) 14.941 13.740 ( 9.772 -0.010 -2.512) 10.090 15.623 ( -21.295 2.506 27.287) 34.704 15.886 ( -13.693 0.484 0.367) 13.706 16.411 ( -2.906 -0.360 -1.552) 3.314 16.565 ( -3.884 0.044 -15.993) 16.457 ======================= Grid point 352 (108/125) ======================= q-point: ( 0.33 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.938 ( 2.215 -0.007 4.261) 4.802 2.000 ( -1.161 0.244 -2.293) 2.582 2.205 ( 4.259 -0.184 3.246) 5.358 2.243 ( 7.216 -2.489 -0.467) 7.648 2.583 ( -11.479 3.007 7.396) 13.983 2.749 ( -6.545 2.539 -6.198) 9.365 2.956 ( -0.143 1.380 4.644) 4.847 3.095 ( -0.986 -0.849 -7.425) 7.538 3.386 ( -0.583 0.502 -0.129) 0.780 3.390 ( -1.533 0.129 -0.324) 1.572 3.490 ( 0.444 -0.382 -1.219) 1.353 3.514 ( -0.209 0.372 -2.855) 2.886 3.984 ( 3.778 -1.227 3.236) 5.123 4.025 ( 3.757 -1.656 -0.213) 4.112 4.837 ( -0.558 0.015 -0.906) 1.064 4.840 ( -0.182 0.110 -1.018) 1.040 6.175 ( -0.106 0.079 14.564) 14.564 6.476 ( -0.190 0.129 -14.657) 14.659 8.238 ( 3.023 0.125 30.555) 30.705 8.694 ( 4.299 0.049 -15.223) 15.818 9.377 ( -1.226 -0.423 32.437) 32.463 9.987 ( -1.569 -0.619 -28.071) 28.122 12.445 ( 6.230 -0.101 16.000) 17.170 12.677 ( 4.590 -0.180 -6.774) 8.185 13.888 ( 4.908 -0.010 1.190) 5.050 14.004 ( 10.027 -0.339 -9.538) 13.843 15.247 ( -13.951 1.870 35.718) 38.391 15.662 ( -7.676 0.449 -6.189) 9.870 16.378 ( -0.643 -0.152 -0.459) 0.804 16.518 ( -1.057 -0.033 -14.313) 14.352 ======================= Grid point 353 (109/125) ======================= q-point: (-0.56 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.933 ( -3.197 -0.162 2.423) 4.015 1.973 ( -1.872 -1.233 -1.715) 2.822 2.248 ( -1.019 2.220 9.403) 9.715 2.363 ( -3.510 2.996 -1.902) 4.991 2.443 ( 6.854 -3.942 5.485) 9.623 2.652 ( -1.496 -1.281 -11.537) 11.704 2.922 ( -2.290 -0.592 5.954) 6.406 3.069 ( -2.820 -2.134 -7.721) 8.493 3.362 ( -1.392 -0.490 1.281) 1.954 3.388 ( 0.689 -0.001 -1.046) 1.252 3.514 ( 1.922 0.710 -1.613) 2.607 3.525 ( 1.847 0.853 -2.581) 3.287 4.032 ( 0.690 0.950 4.101) 4.266 4.077 ( 1.203 0.804 0.096) 1.450 4.833 ( 0.020 -0.121 -0.641) 0.652 4.840 ( 0.258 0.085 -1.192) 1.223 6.169 ( -0.607 -0.237 14.557) 14.571 6.469 ( -0.447 -0.167 -14.669) 14.676 8.230 ( -3.766 -0.240 30.685) 30.916 8.690 ( -4.747 -0.175 -15.409) 16.124 9.400 ( 3.620 0.689 32.916) 33.122 10.021 ( 5.148 1.030 -28.706) 29.183 12.448 ( -5.960 0.038 16.095) 17.163 12.682 ( -4.211 0.004 -6.766) 7.970 13.884 ( -5.356 -0.207 1.054) 5.463 14.008 ( -10.333 -0.252 -11.231) 15.263 15.165 ( 6.003 -1.914 39.887) 40.381 15.639 ( 5.291 -0.670 -8.253) 9.826 16.393 ( 2.421 0.623 -0.652) 2.583 16.523 ( 1.633 0.255 -13.826) 13.924 ======================= Grid point 354 (110/125) ======================= q-point: (-0.44 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( -5.710 -0.993 7.807) 9.723 1.935 ( -3.759 -2.232 -1.407) 4.592 2.157 ( -4.430 2.046 2.994) 5.725 2.238 ( -5.924 5.502 -3.797) 8.932 2.646 ( 7.204 -5.729 2.703) 9.593 2.738 ( 5.837 -5.221 -6.372) 10.096 2.913 ( 1.136 -1.694 5.891) 6.234 3.045 ( -1.134 -2.733 -6.849) 7.461 3.343 ( -1.313 -1.054 2.173) 2.749 3.402 ( 0.349 -0.447 -3.003) 3.056 3.547 ( 2.566 1.294 -0.014) 2.874 3.564 ( 3.018 1.246 -1.491) 3.589 3.989 ( -2.842 3.687 5.021) 6.848 4.056 ( -1.710 2.874 -1.316) 3.593 4.837 ( 0.162 -0.287 -0.527) 0.622 4.851 ( 0.765 -0.439 -1.655) 1.876 6.158 ( -0.888 -0.599 14.575) 14.614 6.463 ( -0.520 -0.520 -15.074) 15.092 8.115 ( -8.091 -0.501 29.059) 30.168 8.541 ( -10.268 -0.282 -13.693) 17.117 9.487 ( 6.251 1.940 34.540) 35.155 10.141 ( 8.526 2.968 -30.313) 31.628 12.230 ( -16.100 0.179 17.022) 23.431 12.513 ( -13.426 0.272 -10.382) 16.974 13.726 ( -14.260 -0.371 -2.106) 14.419 13.735 ( -11.220 -0.366 -3.041) 11.630 15.423 ( 14.664 -6.871 35.526) 39.043 15.835 ( 12.509 -2.188 -5.150) 13.704 16.451 ( 4.344 1.643 -2.050) 5.076 16.570 ( 3.541 0.528 -14.807) 15.234 ======================= Grid point 355 (111/125) ======================= q-point: (-0.33 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.749 ( -5.984 -1.538 13.330) 14.693 1.847 ( -7.305 0.040 6.306) 9.650 2.043 ( -6.418 2.033 -7.138) 9.812 2.091 ( -3.955 1.792 -9.489) 10.435 2.775 ( 2.206 -3.286 3.646) 5.381 2.855 ( 1.958 -0.983 -3.897) 4.470 3.019 ( 6.899 -4.075 5.260) 9.585 3.117 ( 5.851 -3.979 -4.590) 8.435 3.329 ( -1.294 -1.584 2.979) 3.614 3.407 ( -0.440 -1.168 -4.302) 4.480 3.586 ( 2.695 1.444 1.985) 3.646 3.612 ( 3.092 1.395 0.479) 3.426 3.879 ( -4.375 4.387 4.950) 7.931 3.970 ( -3.894 4.008 -3.394) 6.538 4.846 ( 0.363 -0.792 0.090) 0.876 4.879 ( 1.396 -1.477 -2.913) 3.552 6.148 ( -0.788 -0.862 14.553) 14.600 6.459 ( -0.433 -0.703 -15.647) 15.669 7.955 ( -8.600 -0.446 27.070) 28.407 8.338 ( -10.506 -0.248 -11.505) 15.582 9.587 ( 6.071 2.724 36.035) 36.645 10.269 ( 7.948 4.343 -31.637) 32.908 11.881 ( -19.022 0.176 16.766) 25.356 12.194 ( -18.409 0.278 -13.885) 23.060 13.472 ( -10.928 -0.403 4.004) 11.646 13.569 ( -7.626 -0.189 -5.887) 9.636 15.789 ( 14.601 -11.475 31.221) 36.326 16.098 ( 11.706 -2.638 1.099) 12.049 16.517 ( 4.216 2.424 -3.831) 6.191 16.645 ( 4.445 -0.151 -17.623) 18.176 ======================= Grid point 356 (112/125) ======================= q-point: (-0.22 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( -10.254 2.530 15.426) 18.695 1.741 ( -2.637 -0.644 16.036) 16.264 1.896 ( -6.355 2.344 -14.764) 16.243 2.053 ( -0.556 -0.586 -14.041) 14.064 2.813 ( 0.656 -0.373 2.459) 2.572 2.861 ( 0.024 1.788 -1.599) 2.399 3.193 ( 6.164 -4.791 5.469) 9.532 3.269 ( 4.933 -3.060 -1.185) 5.925 3.331 ( 0.142 -2.315 2.103) 3.131 3.408 ( -1.149 -2.211 -4.379) 5.038 3.618 ( 1.977 1.686 4.347) 5.064 3.651 ( 2.038 2.061 4.549) 5.394 3.772 ( -2.574 2.841 0.676) 3.893 3.853 ( -4.440 3.712 -4.635) 7.415 4.864 ( 0.485 -1.241 1.168) 1.773 4.926 ( 1.446 -2.408 -4.576) 5.369 6.144 ( -0.419 -0.902 14.383) 14.417 6.459 ( -0.250 -0.660 -16.064) 16.080 7.818 ( -5.592 -0.248 25.759) 26.360 8.173 ( -6.539 -0.195 -10.031) 11.976 9.659 ( 3.809 2.817 36.757) 37.061 10.355 ( 4.941 4.676 -32.224) 32.934 11.564 ( -12.847 0.095 15.865) 20.415 11.877 ( -13.073 0.094 -15.090) 19.965 13.319 ( -5.428 -0.038 6.434) 8.418 13.455 ( -4.208 0.031 -7.188) 8.329 16.140 ( 9.470 -13.619 25.478) 30.402 16.291 ( 6.381 -1.301 7.855) 10.204 16.560 ( 2.473 2.642 -5.575) 6.647 16.738 ( 4.033 -2.064 -20.072) 20.577 ======================= Grid point 357 (113/125) ======================= q-point: (-0.11 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( -0.000 3.180 18.195) 18.471 1.727 ( 0.000 -0.958 17.693) 17.719 1.803 ( -0.000 2.349 -17.863) 18.017 2.055 ( 0.000 -0.468 -14.874) 14.882 2.818 ( -0.000 0.125 1.730) 1.734 2.843 ( -0.000 1.915 -0.006) 1.915 3.308 ( 0.000 -5.424 5.158) 7.485 3.315 ( 0.000 -1.374 4.710) 4.906 3.380 ( 0.000 -0.868 -2.168) 2.336 3.403 ( 0.000 -2.785 -3.896) 4.789 3.623 ( -0.000 2.696 5.411) 6.046 3.639 ( -0.000 1.724 8.660) 8.830 3.755 ( -0.000 2.166 -7.314) 7.628 3.760 ( -0.000 1.915 -2.219) 2.931 4.880 ( 0.000 -1.128 2.026) 2.319 4.963 ( 0.000 -2.173 -5.666) 6.068 6.148 ( 0.000 -0.712 14.192) 14.210 6.461 ( 0.000 -0.490 -16.153) 16.160 7.764 ( 0.000 -0.128 25.366) 25.367 8.110 ( 0.000 -0.141 -9.586) 9.587 9.674 ( -0.000 2.210 36.589) 36.656 10.366 ( -0.000 3.752 -32.022) 32.241 11.434 ( -0.000 0.035 15.575) 15.575 11.746 ( -0.000 0.013 -15.292) 15.292 13.267 ( -0.000 0.093 7.031) 7.032 13.414 ( -0.000 0.090 -7.590) 7.591 16.321 ( 0.000 -4.715 14.709) 15.446 16.383 ( 0.000 -6.944 15.958) 17.403 16.563 ( -0.000 2.073 -6.922) 7.226 16.804 ( 0.000 -2.415 -18.742) 18.897 ======================= Grid point 360 (114/125) ======================= q-point: ( 0.22 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.938 ( 2.201 -0.000 4.434) 4.950 2.002 ( -1.959 0.000 -2.302) 3.023 2.207 ( 4.743 -0.000 1.603) 5.007 2.218 ( 7.280 -0.000 0.356) 7.289 2.612 ( -12.241 0.000 8.302) 14.791 2.771 ( -7.151 0.000 -4.015) 8.201 2.974 ( -0.595 0.000 1.973) 2.061 3.082 ( -2.011 0.000 -6.654) 6.951 3.389 ( -1.960 0.000 0.201) 1.970 3.393 ( -0.930 0.000 -0.627) 1.122 3.487 ( 1.236 -0.000 -0.977) 1.575 3.519 ( -0.123 0.000 -3.115) 3.118 3.972 ( 4.227 -0.000 2.703) 5.018 4.009 ( 5.336 -0.000 -0.050) 5.336 4.837 ( -0.713 0.000 -0.796) 1.069 4.841 ( -0.103 0.000 -1.112) 1.117 6.176 ( -0.247 0.000 14.588) 14.590 6.477 ( -0.307 0.000 -14.682) 14.685 8.239 ( 2.877 -0.000 30.526) 30.661 8.695 ( 4.205 -0.000 -15.176) 15.748 9.373 ( -0.773 0.000 32.356) 32.365 9.982 ( -0.891 0.000 -27.981) 27.995 12.444 ( 6.276 -0.000 15.956) 17.145 12.675 ( 4.657 -0.000 -6.753) 8.202 13.887 ( 4.809 -0.000 1.187) 4.954 14.000 ( 9.878 -0.000 -9.031) 13.384 15.264 ( -15.327 0.000 34.698) 37.932 15.666 ( -8.044 0.000 -5.786) 9.909 16.377 ( -0.344 0.000 -0.453) 0.569 16.518 ( -0.988 0.000 -14.312) 14.346 ======================= Grid point 361 (115/125) ======================= q-point: ( 0.33 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.934 ( -3.847 0.394 1.075) 4.014 1.952 ( -2.359 -1.054 -0.616) 2.656 2.287 ( 1.590 1.816 11.084) 11.344 2.375 ( 8.210 -1.831 -0.865) 8.456 2.409 ( -5.419 0.501 4.352) 6.968 2.645 ( -5.766 0.047 -12.371) 13.649 2.918 ( -3.639 0.067 3.554) 5.087 3.034 ( -3.294 -1.444 -6.615) 7.530 3.356 ( -1.583 -0.137 1.721) 2.342 3.388 ( 0.404 0.021 -1.283) 1.345 3.524 ( 2.467 0.357 -1.547) 2.933 3.536 ( 1.991 0.371 -2.648) 3.334 4.042 ( 2.625 0.269 4.088) 4.865 4.086 ( 2.347 0.188 0.296) 2.373 4.832 ( 0.009 -0.041 -0.427) 0.429 4.841 ( 0.084 0.044 -1.303) 1.306 6.166 ( -0.834 -0.112 14.604) 14.628 6.467 ( -0.670 -0.065 -14.731) 14.747 8.227 ( -4.003 -0.104 30.719) 30.979 8.687 ( -4.875 -0.083 -15.449) 16.200 9.409 ( 4.427 0.288 33.098) 33.394 10.035 ( 6.357 0.433 -28.985) 29.677 12.448 ( -5.858 0.001 16.071) 17.105 12.681 ( -4.072 -0.032 -6.718) 7.856 13.881 ( -5.482 -0.113 0.944) 5.564 14.003 ( -10.271 -0.209 -11.277) 15.254 15.142 ( 3.104 -0.656 40.685) 40.809 15.630 ( 4.325 -0.271 -8.902) 9.901 16.402 ( 3.047 0.295 -0.766) 3.156 16.527 ( 1.920 0.131 -13.503) 13.640 ======================= Grid point 362 (116/125) ======================= q-point: (-0.56 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.838 ( -5.740 0.037 5.216) 7.755 1.894 ( -4.490 -2.250 -0.514) 5.049 2.197 ( -4.974 2.134 6.881) 8.755 2.336 ( -6.160 5.417 -4.377) 9.297 2.550 ( 6.833 -4.924 1.900) 8.634 2.655 ( 6.546 -3.962 -8.644) 11.544 2.888 ( 0.666 -0.963 4.241) 4.399 2.999 ( -1.498 -2.214 -6.062) 6.625 3.331 ( -1.347 -0.408 2.739) 3.079 3.398 ( 0.306 -0.119 -3.238) 3.255 3.568 ( 2.769 0.998 -0.366) 2.966 3.582 ( 3.020 0.657 -1.714) 3.535 4.045 ( -1.351 2.582 4.407) 5.284 4.089 ( -1.305 0.946 0.358) 1.651 4.833 ( -0.025 -0.102 -0.555) 0.565 4.843 ( 0.051 -0.363 -1.371) 1.419 6.149 ( -1.117 -0.408 14.622) 14.670 6.455 ( -0.729 -0.338 -15.157) 15.178 8.108 ( -8.137 -0.334 29.209) 30.323 8.536 ( -10.259 -0.198 -13.869) 17.253 9.516 ( 7.009 1.284 35.188) 35.903 10.186 ( 9.781 1.973 -31.254) 32.808 12.233 ( -16.062 0.092 17.050) 23.425 12.516 ( -13.324 0.106 -10.415) 16.912 13.720 ( -15.529 -0.321 -2.443) 15.723 13.728 ( -10.181 -0.354 -3.272) 10.700 15.322 ( 11.201 -4.299 39.049) 40.851 15.800 ( 11.249 -1.645 -8.094) 13.956 16.477 ( 5.119 1.192 -2.165) 5.685 16.581 ( 3.809 0.560 -13.706) 14.236 ======================= Grid point 363 (117/125) ======================= q-point: (-0.44 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.733 ( -4.983 -0.130 11.371) 12.415 1.832 ( -4.721 -1.794 2.990) 5.869 2.082 ( -5.598 2.191 -4.183) 7.324 2.135 ( -8.322 3.091 -8.226) 12.103 2.717 ( 6.110 -3.029 4.895) 8.394 2.824 ( 5.607 -2.579 -4.215) 7.474 2.959 ( 4.871 -2.212 2.543) 5.924 3.044 ( 4.399 -4.058 -4.833) 7.693 3.311 ( -1.311 -0.650 3.125) 3.451 3.397 ( -0.572 -0.150 -4.856) 4.892 3.611 ( 2.823 1.318 1.449) 3.436 3.634 ( 3.248 1.060 -0.412) 3.442 3.954 ( -4.615 3.953 5.125) 7.949 4.023 ( -4.240 1.947 -1.351) 4.857 4.833 ( -0.208 -0.626 -0.345) 0.745 4.853 ( 0.233 -1.411 -2.004) 2.462 6.134 ( -0.950 -0.732 14.660) 14.709 6.447 ( -0.522 -0.613 -15.780) 15.801 7.948 ( -8.470 -0.391 27.241) 28.530 8.334 ( -10.468 -0.222 -11.679) 15.685 9.634 ( 6.613 2.388 37.205) 37.864 10.344 ( 8.975 3.816 -33.261) 34.661 11.884 ( -19.064 0.137 16.753) 25.380 12.198 ( -18.547 0.175 -14.015) 23.247 13.464 ( -10.686 -0.442 4.030) 11.429 13.565 ( -7.429 -0.211 -6.125) 9.631 15.597 ( 10.880 -9.629 37.445) 40.165 16.041 ( 10.944 -3.426 -4.928) 12.481 16.560 ( 4.875 2.272 -3.709) 6.533 16.652 ( 4.062 0.811 -15.416) 15.962 ======================= Grid point 364 (118/125) ======================= q-point: (-0.33 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.629 ( -6.056 2.522 14.974) 16.348 1.737 ( -3.854 0.271 13.120) 13.677 1.946 ( -5.231 3.131 -13.505) 14.818 2.037 ( -1.940 -1.203 -13.293) 13.488 2.811 ( 2.645 0.285 3.963) 4.773 2.890 ( 1.540 1.310 -2.853) 3.497 3.097 ( 5.131 -5.534 5.687) 9.450 3.205 ( 6.451 -4.193 -4.400) 8.863 3.297 ( -0.762 -1.432 2.452) 2.940 3.380 ( -1.516 -0.832 -5.144) 5.427 3.650 ( 2.653 1.815 3.883) 5.041 3.685 ( 3.117 1.737 2.321) 4.256 3.829 ( -4.273 3.289 3.106) 6.223 3.907 ( -5.476 2.361 -3.165) 6.751 4.840 ( -0.000 -1.403 0.263) 1.428 4.878 ( 0.472 -2.775 -3.166) 4.236 6.127 ( -0.489 -0.966 14.601) 14.641 6.446 ( -0.253 -0.740 -16.261) 16.280 7.814 ( -5.453 -0.281 25.826) 26.397 8.169 ( -6.526 -0.221 -10.069) 12.001 9.713 ( 4.083 3.161 38.303) 38.649 10.445 ( 5.552 5.235 -34.267) 35.107 11.565 ( -12.916 0.106 15.800) 20.408 11.879 ( -13.203 0.081 -15.121) 20.074 13.318 ( -5.108 -0.069 6.479) 8.251 13.456 ( -4.030 0.022 -7.256) 8.300 15.882 ( 7.212 -14.613 34.299) 37.973 16.245 ( 6.477 -3.886 0.804) 7.596 16.612 ( 2.822 3.053 -5.060) 6.549 16.716 ( 2.925 -0.217 -18.777) 19.005 ======================= Grid point 365 (119/125) ======================= q-point: (-0.22 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.513 ( -0.000 5.031 16.960) 17.691 1.709 ( 0.000 -0.788 17.186) 17.204 1.858 ( -0.000 3.700 -17.092) 17.488 2.038 ( 0.000 -1.602 -15.158) 15.242 2.827 ( -0.000 0.968 2.941) 3.096 2.884 ( -0.000 2.561 -1.803) 3.132 3.203 ( 0.000 -6.211 6.666) 9.111 3.289 ( 0.000 -1.448 3.759) 4.028 3.335 ( 0.000 -4.501 -6.194) 7.657 3.361 ( 0.000 -1.096 -3.440) 3.610 3.675 ( -0.000 2.875 5.456) 6.167 3.679 ( -0.000 2.695 9.105) 9.496 3.796 ( -0.000 1.818 -1.710) 2.495 3.796 ( -0.000 2.309 -6.514) 6.911 4.855 ( 0.000 -1.694 0.994) 1.964 4.913 ( 0.000 -3.343 -4.294) 5.442 6.132 ( 0.000 -1.034 14.446) 14.483 6.450 ( 0.000 -0.742 -16.362) 16.379 7.761 ( 0.000 -0.195 25.367) 25.368 8.107 ( 0.000 -0.215 -9.553) 9.555 9.725 ( -0.000 3.334 38.117) 38.263 10.452 ( -0.000 5.634 -34.013) 34.476 11.435 ( -0.000 0.054 15.549) 15.549 11.746 ( -0.000 0.020 -15.268) 15.268 13.269 ( -0.000 0.142 7.039) 7.040 13.416 ( -0.000 0.137 -7.577) 7.578 16.094 ( 0.000 -16.323 29.611) 33.812 16.336 ( 0.000 -2.479 6.226) 6.701 16.611 ( -0.000 3.210 -6.022) 6.824 16.758 ( 0.000 -2.104 -20.975) 21.080 ======================= Grid point 370 (120/125) ======================= q-point: (-0.67 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.844 ( -4.829 0.000 2.624) 5.495 1.868 ( -5.678 0.000 1.520) 5.878 2.218 ( -5.451 0.000 8.730) 10.292 2.400 ( -8.220 0.000 -5.744) 10.029 2.493 ( 8.499 -0.000 2.899) 8.980 2.616 ( 6.946 -0.000 -9.976) 12.156 2.880 ( 0.608 -0.000 3.275) 3.331 2.978 ( -1.497 0.000 -5.533) 5.732 3.328 ( -1.353 0.000 2.935) 3.232 3.397 ( 0.344 -0.000 -3.297) 3.315 3.577 ( 2.814 -0.000 -0.600) 2.877 3.587 ( 3.026 -0.000 -1.714) 3.478 4.071 ( -0.223 0.000 3.465) 3.473 4.094 ( -1.712 0.000 1.627) 2.362 4.833 ( 0.006 -0.000 -0.586) 0.586 4.840 ( -0.354 0.000 -1.224) 1.274 6.145 ( -1.194 0.000 14.644) 14.693 6.452 ( -0.811 0.000 -15.197) 15.219 8.105 ( -8.152 0.000 29.267) 30.381 8.535 ( -10.250 0.000 -13.936) 17.300 9.528 ( 7.301 -0.000 35.445) 36.189 10.204 ( 10.266 -0.000 -31.642) 33.265 12.233 ( -16.043 0.000 17.048) 23.410 12.517 ( -13.278 0.000 -10.415) 16.875 13.717 ( -16.344 0.000 -2.573) 16.545 13.724 ( -9.413 0.000 -3.318) 9.981 15.283 ( 9.839 -0.000 40.291) 41.475 15.784 ( 10.659 -0.000 -9.217) 14.091 16.488 ( 5.417 -0.000 -2.193) 5.844 16.586 ( 3.984 -0.000 -13.241) 13.827 ======================= Grid point 372 (121/125) ======================= q-point: (-0.56 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( -3.991 1.802 7.560) 8.736 1.790 ( -3.674 -2.678 3.881) 5.978 2.112 ( -5.451 1.041 -2.774) 6.204 2.181 ( -11.212 1.642 -7.583) 13.635 2.678 ( 9.456 -1.236 5.482) 11.000 2.780 ( 7.088 -1.721 -2.354) 7.665 2.944 ( 5.375 0.229 -1.887) 5.702 2.986 ( 2.200 -2.298 -3.886) 5.022 3.304 ( -1.316 -0.178 3.354) 3.607 3.397 ( -0.402 0.080 -5.240) 5.256 3.628 ( 2.841 0.559 0.943) 3.045 3.647 ( 3.361 0.363 -0.724) 3.457 4.011 ( -4.894 2.353 3.738) 6.593 4.037 ( -4.300 -0.287 1.038) 4.433 4.826 ( -0.713 -0.074 -0.720) 1.016 4.833 ( -0.423 -0.749 -1.275) 1.539 6.124 ( -1.030 -0.281 14.716) 14.755 6.440 ( -0.576 -0.240 -15.859) 15.871 7.943 ( -8.384 -0.155 27.349) 28.605 8.331 ( -10.440 -0.088 -11.789) 15.747 9.664 ( 6.951 0.943 37.954) 38.597 10.392 ( 9.617 1.511 -34.356) 35.709 11.885 ( -19.080 0.049 16.717) 25.368 12.200 ( -18.614 0.049 -14.072) 23.334 13.458 ( -10.482 -0.202 4.097) 11.256 13.562 ( -7.278 -0.095 -6.289) 9.619 15.477 ( 8.583 -3.695 40.935) 41.988 15.994 ( 10.007 -1.565 -8.768) 13.397 16.589 ( 5.242 0.921 -3.518) 6.380 16.665 ( 4.203 0.511 -13.767) 14.403 ======================= Grid point 373 (122/125) ======================= q-point: (-0.44 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.671 ( -2.687 2.386 13.118) 13.601 1.741 ( -3.337 -0.374 9.887) 10.442 1.995 ( -4.711 2.214 -12.402) 13.451 2.018 ( -4.541 -0.723 -10.550) 11.508 2.825 ( 4.983 1.345 4.766) 7.025 2.895 ( 3.619 -1.070 -0.306) 3.786 3.022 ( 3.475 -2.546 3.482) 5.540 3.134 ( 7.608 -3.397 -6.953) 10.852 3.280 ( -1.469 -0.622 2.602) 3.052 3.376 ( -1.800 0.099 -6.293) 6.546 3.677 ( 3.087 1.162 3.099) 4.526 3.709 ( 3.731 0.941 1.088) 3.999 3.879 ( -5.884 2.294 3.934) 7.440 3.934 ( -5.944 0.710 -1.519) 6.176 4.818 ( -0.535 -1.035 -0.349) 1.216 4.837 ( -0.267 -1.747 -1.961) 2.640 6.113 ( -0.534 -0.591 14.762) 14.783 6.435 ( -0.251 -0.475 -16.398) 16.407 7.809 ( -5.332 -0.183 25.883) 26.427 8.166 ( -6.513 -0.144 -10.102) 12.021 9.761 ( 4.306 2.045 39.608) 39.894 10.524 ( 6.050 3.389 -36.097) 36.757 11.567 ( -12.969 0.068 15.719) 20.378 11.880 ( -13.282 0.035 -15.131) 20.134 13.317 ( -4.787 -0.064 6.536) 8.102 13.456 ( -3.854 0.006 -7.321) 8.273 15.667 ( 5.284 -9.130 40.526) 41.877 16.173 ( 5.962 -3.679 -6.669) 9.672 16.658 ( 3.068 2.001 -4.438) 5.755 16.726 ( 2.639 0.910 -15.422) 15.672 ======================= Grid point 374 (123/125) ======================= q-point: (-0.33 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.602 ( -0.000 4.672 15.506) 16.195 1.705 ( -0.000 0.273 14.846) 14.848 1.923 ( -0.000 3.387 -16.112) 16.464 1.999 ( 0.000 -2.616 -13.815) 14.060 2.853 ( -0.000 1.969 3.904) 4.373 2.922 ( -0.000 1.569 -2.049) 2.581 3.103 ( 0.000 -4.991 7.770) 9.235 3.260 ( 0.000 -3.847 -7.538) 8.463 3.267 ( 0.000 -1.075 2.126) 2.383 3.346 ( 0.000 -0.505 -5.446) 5.469 3.717 ( -0.000 1.912 5.232) 5.571 3.728 ( -0.000 2.794 8.108) 8.576 3.816 ( -0.000 0.413 -0.181) 0.451 3.831 ( -0.000 1.558 -5.982) 6.182 4.825 ( 0.000 -1.589 -0.040) 1.589 4.855 ( 0.000 -2.884 -2.657) 3.922 6.114 ( 0.000 -0.844 14.697) 14.721 6.438 ( 0.000 -0.640 -16.554) 16.566 7.758 ( 0.000 -0.171 25.369) 25.369 8.103 ( 0.000 -0.189 -9.515) 9.517 9.782 ( -0.000 2.888 39.769) 39.874 10.548 ( -0.000 4.873 -36.300) 36.626 11.436 ( -0.000 0.048 15.519) 15.519 11.746 ( -0.000 0.018 -15.241) 15.241 13.271 ( -0.000 0.124 7.048) 7.049 13.418 ( -0.000 0.120 -7.562) 7.563 15.822 ( 0.000 -13.626 37.993) 40.362 16.269 ( 0.000 -4.650 -2.637) 5.345 16.666 ( -0.000 2.826 -5.077) 5.811 16.745 ( -0.000 0.476 -17.731) 17.737 ======================= Grid point 381 (124/125) ======================= q-point: (-0.56 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( -2.921 0.000 10.707) 11.098 1.724 ( -1.035 0.000 9.497) 9.554 2.009 ( -6.401 0.000 -9.221) 11.225 2.018 ( -4.367 0.000 -11.399) 12.207 2.852 ( 8.041 -0.000 4.546) 9.237 2.865 ( 2.971 -0.000 3.005) 4.226 3.004 ( 1.884 -0.000 1.305) 2.292 3.101 ( 8.434 -0.000 -8.148) 11.727 3.274 ( -1.728 0.000 2.605) 3.126 3.377 ( -1.876 0.000 -6.976) 7.224 3.687 ( 3.228 -0.000 2.721) 4.222 3.717 ( 3.931 -0.000 0.662) 3.986 3.902 ( -6.827 0.000 4.105) 7.966 3.938 ( -5.791 0.000 -0.808) 5.847 4.807 ( -0.904 0.000 -0.310) 0.955 4.822 ( -0.402 0.000 -1.717) 1.763 6.108 ( -0.548 0.000 14.817) 14.827 6.431 ( -0.250 0.000 -16.442) 16.444 7.808 ( -5.284 0.000 25.905) 26.439 8.164 ( -6.508 0.000 -10.115) 12.028 9.779 ( 4.390 -0.000 40.111) 40.351 10.555 ( 6.238 -0.000 -36.835) 37.359 11.568 ( -12.988 0.000 15.678) 20.359 11.880 ( -13.303 0.000 -15.129) 20.146 13.316 ( -4.648 0.000 6.565) 8.044 13.456 ( -3.779 0.000 -7.348) 8.263 15.584 ( 4.543 -0.000 42.747) 42.988 16.138 ( 5.626 -0.000 -9.452) 11.000 16.676 ( 3.153 -0.000 -4.183) 5.238 16.735 ( 2.663 -0.000 -14.126) 14.375 ======================= Grid point 383 (125/125) ======================= q-point: (-0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( -0.000 1.938 14.489) 14.618 1.714 ( -0.000 0.543 11.867) 11.879 1.959 ( 0.000 -1.527 -11.460) 11.561 1.967 ( -0.000 1.380 -15.377) 15.439 2.887 ( -0.000 1.431 3.855) 4.112 2.935 ( -0.000 0.064 -0.727) 0.730 3.039 ( 0.000 -1.958 8.423) 8.647 3.211 ( 0.000 -1.525 -8.260) 8.400 3.253 ( 0.000 -0.488 1.102) 1.205 3.343 ( -0.000 0.034 -7.681) 7.681 3.740 ( -0.000 0.657 5.091) 5.134 3.771 ( -0.000 1.900 5.837) 6.139 3.811 ( 0.000 -0.805 2.206) 2.348 3.849 ( -0.000 0.539 -5.725) 5.751 4.802 ( 0.000 -0.877 -0.164) 0.892 4.821 ( 0.000 -0.917 -1.980) 2.182 6.104 ( 0.000 -0.315 14.838) 14.841 6.430 ( 0.000 -0.248 -16.650) 16.652 7.756 ( 0.000 -0.068 25.370) 25.370 8.101 ( 0.000 -0.074 -9.490) 9.491 9.818 ( -0.000 1.132 40.805) 40.821 10.609 ( -0.000 1.911 -37.829) 37.877 11.437 ( -0.000 0.019 15.499) 15.499 11.747 ( -0.000 0.007 -15.224) 15.224 13.273 ( -0.000 0.049 7.054) 7.054 13.420 ( -0.000 0.047 -7.552) 7.552 15.651 ( 0.000 -5.228 42.675) 42.994 16.202 ( 0.000 -2.288 -8.731) 9.026 16.702 ( -0.000 1.112 -4.468) 4.605 16.759 ( -0.000 0.621 -14.801) 14.814 =================== 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 3/21870 10.0 565.620 819.922 529.305 0.000 0.000 -0.000 3/21870 20.0 162.175 132.211 254.114 0.000 0.000 -0.000 3/21870 30.0 64.530 44.234 115.187 0.000 0.000 -0.000 3/21870 40.0 36.807 22.969 66.701 0.000 0.000 -0.000 3/21870 50.0 25.304 14.980 45.961 0.000 0.000 -0.000 3/21870 60.0 19.214 11.037 35.120 0.000 0.000 -0.000 3/21870 70.0 15.481 8.732 28.631 0.000 0.000 -0.000 3/21870 80.0 12.968 7.230 24.350 0.000 0.000 -0.000 3/21870 90.0 11.166 6.174 21.315 0.000 0.000 -0.000 3/21870 100.0 9.811 5.394 19.041 0.000 0.000 -0.000 3/21870 110.0 8.758 4.793 17.264 0.000 0.000 -0.000 3/21870 120.0 7.915 4.318 15.830 0.000 0.000 -0.000 3/21870 130.0 7.226 3.933 14.643 0.000 0.000 -0.000 3/21870 140.0 6.653 3.614 13.641 0.000 0.000 -0.000 3/21870 150.0 6.168 3.346 12.780 0.000 0.000 -0.000 3/21870 160.0 5.752 3.118 12.030 0.000 0.000 -0.000 3/21870 170.0 5.391 2.921 11.371 0.000 0.000 -0.000 3/21870 180.0 5.075 2.748 10.784 0.000 0.000 -0.000 3/21870 190.0 4.795 2.597 10.259 0.000 0.000 -0.000 3/21870 200.0 4.546 2.462 9.785 0.000 0.000 -0.000 3/21870 210.0 4.323 2.341 9.354 0.000 0.000 -0.000 3/21870 220.0 4.121 2.232 8.962 0.000 0.000 -0.000 3/21870 230.0 3.938 2.134 8.601 0.000 0.000 -0.000 3/21870 240.0 3.771 2.044 8.269 0.000 0.000 -0.000 3/21870 250.0 3.618 1.961 7.963 0.000 0.000 -0.000 3/21870 260.0 3.478 1.886 7.678 0.000 0.000 -0.000 3/21870 270.0 3.348 1.816 7.414 0.000 0.000 -0.000 3/21870 280.0 3.228 1.751 7.167 0.000 0.000 -0.000 3/21870 290.0 3.116 1.691 6.936 0.000 0.000 -0.000 3/21870 300.0 3.012 1.635 6.719 0.000 0.000 -0.000 3/21870 310.0 2.914 1.583 6.516 0.000 0.000 -0.000 3/21870 320.0 2.823 1.534 6.324 0.000 0.000 -0.000 3/21870 330.0 2.738 1.488 6.143 0.000 0.000 -0.000 3/21870 340.0 2.657 1.444 5.973 0.000 0.000 -0.000 3/21870 350.0 2.582 1.404 5.811 0.000 0.000 -0.000 3/21870 360.0 2.510 1.365 5.658 0.000 0.000 -0.000 3/21870 370.0 2.442 1.329 5.513 0.000 0.000 -0.000 3/21870 380.0 2.378 1.294 5.375 0.000 0.000 -0.000 3/21870 390.0 2.318 1.261 5.244 0.000 0.000 -0.000 3/21870 400.0 2.260 1.230 5.119 0.000 0.000 -0.000 3/21870 410.0 2.205 1.201 4.999 0.000 0.000 -0.000 3/21870 420.0 2.153 1.172 4.885 0.000 0.000 -0.000 3/21870 430.0 2.103 1.145 4.776 0.000 0.000 -0.000 3/21870 440.0 2.055 1.120 4.672 0.000 0.000 -0.000 3/21870 450.0 2.010 1.095 4.572 0.000 0.000 -0.000 3/21870 460.0 1.967 1.072 4.477 0.000 0.000 -0.000 3/21870 470.0 1.925 1.049 4.385 0.000 0.000 -0.000 3/21870 480.0 1.885 1.028 4.297 0.000 0.000 -0.000 3/21870 490.0 1.847 1.007 4.212 0.000 0.000 -0.000 3/21870 500.0 1.810 0.987 4.130 0.000 0.000 -0.000 3/21870 510.0 1.775 0.968 4.052 0.000 0.000 -0.000 3/21870 520.0 1.741 0.949 3.977 0.000 0.000 -0.000 3/21870 530.0 1.708 0.932 3.904 0.000 0.000 -0.000 3/21870 540.0 1.677 0.915 3.834 0.000 0.000 -0.000 3/21870 550.0 1.646 0.898 3.766 0.000 0.000 -0.000 3/21870 560.0 1.617 0.882 3.701 0.000 0.000 -0.000 3/21870 570.0 1.589 0.867 3.637 0.000 0.000 -0.000 3/21870 580.0 1.562 0.852 3.576 0.000 0.000 -0.000 3/21870 590.0 1.535 0.838 3.517 0.000 0.000 -0.000 3/21870 600.0 1.510 0.824 3.460 0.000 0.000 -0.000 3/21870 610.0 1.485 0.811 3.405 0.000 0.000 -0.000 3/21870 620.0 1.461 0.798 3.351 0.000 0.000 -0.000 3/21870 630.0 1.438 0.785 3.299 0.000 0.000 -0.000 3/21870 640.0 1.416 0.773 3.249 0.000 0.000 -0.000 3/21870 650.0 1.394 0.761 3.200 0.000 0.000 -0.000 3/21870 660.0 1.373 0.750 3.152 0.000 0.000 -0.000 3/21870 670.0 1.353 0.739 3.106 0.000 0.000 -0.000 3/21870 680.0 1.333 0.728 3.062 0.000 0.000 -0.000 3/21870 690.0 1.314 0.718 3.018 0.000 0.000 -0.000 3/21870 700.0 1.295 0.707 2.976 0.000 0.000 -0.000 3/21870 710.0 1.277 0.698 2.935 0.000 0.000 -0.000 3/21870 720.0 1.259 0.688 2.895 0.000 0.000 -0.000 3/21870 730.0 1.242 0.679 2.856 0.000 0.000 -0.000 3/21870 740.0 1.225 0.670 2.818 0.000 0.000 -0.000 3/21870 750.0 1.209 0.661 2.781 0.000 0.000 -0.000 3/21870 760.0 1.193 0.652 2.745 0.000 0.000 -0.000 3/21870 770.0 1.178 0.644 2.710 0.000 0.000 -0.000 3/21870 780.0 1.163 0.635 2.676 0.000 0.000 -0.000 3/21870 790.0 1.148 0.628 2.642 0.000 0.000 -0.000 3/21870 800.0 1.134 0.620 2.610 0.000 0.000 -0.000 3/21870 810.0 1.120 0.612 2.578 0.000 0.000 -0.000 3/21870 820.0 1.106 0.605 2.547 0.000 0.000 -0.000 3/21870 830.0 1.093 0.597 2.517 0.000 0.000 -0.000 3/21870 840.0 1.080 0.590 2.487 0.000 0.000 -0.000 3/21870 850.0 1.068 0.584 2.459 0.000 0.000 -0.000 3/21870 860.0 1.055 0.577 2.430 0.000 0.000 -0.000 3/21870 870.0 1.043 0.570 2.403 0.000 0.000 -0.000 3/21870 880.0 1.031 0.564 2.376 0.000 0.000 -0.000 3/21870 890.0 1.020 0.557 2.350 0.000 0.000 -0.000 3/21870 900.0 1.008 0.551 2.324 0.000 0.000 -0.000 3/21870 910.0 0.997 0.545 2.299 0.000 0.000 -0.000 3/21870 920.0 0.987 0.539 2.274 0.000 0.000 -0.000 3/21870 930.0 0.976 0.534 2.250 0.000 0.000 -0.000 3/21870 940.0 0.966 0.528 2.226 0.000 0.000 -0.000 3/21870 950.0 0.956 0.522 2.203 0.000 0.000 -0.000 3/21870 960.0 0.946 0.517 2.180 0.000 0.000 -0.000 3/21870 970.0 0.936 0.512 2.158 0.000 0.000 -0.000 3/21870 980.0 0.926 0.507 2.136 0.000 0.000 -0.000 3/21870 990.0 0.917 0.501 2.115 0.000 0.000 -0.000 3/21870 1000.0 0.908 0.497 2.094 0.000 0.000 -0.000 3/21870 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:43:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|