----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:21:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.136164226596464 0.000000000000000 0.000000000000000 b -3.068082113298232 5.314074102025830 0.000000000000000 c 0.000000000000000 0.000000000000000 4.794523370000000 Atomic positions (fractional): *1 F 0.84126919589623 0.68253839179246 0.22969709415224 18.998 2 F 0.84126919589623 0.15873080410377 0.22969709415224 18.998 3 F 0.31746160820754 0.15873080410377 0.22969709415224 18.998 4 F 0.15873080410377 0.31746160820754 0.77030290584776 18.998 5 F 0.15873080410377 0.84126919589623 0.77030290584776 18.998 6 F 0.68253839179246 0.84126919589623 0.77030290584776 18.998 *7 Rb 0.33333333333333 0.66666666666667 0.30314546674375 85.468 8 Rb 0.66666666666667 0.33333333333333 0.69685453325625 85.468 *9 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.136164226596464 0.000000000000000 0.000000000000000 b -3.068082113298232 5.314074102025830 0.000000000000000 c 0.000000000000000 0.000000000000000 4.794523370000000 Atomic positions (fractional): *1 F 0.84126919589623 0.68253839179246 0.22969709415224 18.998 > 1 2 F 0.84126919589623 0.15873080410377 0.22969709415224 18.998 > 2 3 F 0.31746160820754 0.15873080410377 0.22969709415224 18.998 > 3 4 F 0.15873080410377 0.31746160820754 0.77030290584776 18.998 > 4 5 F 0.15873080410377 0.84126919589623 0.77030290584776 18.998 > 5 6 F 0.68253839179246 0.84126919589623 0.77030290584776 18.998 > 6 *7 Rb 0.33333333333333 0.66666666666667 0.30314546674375 85.468 > 7 8 Rb 0.66666666666667 0.33333333333333 0.69685453325625 85.468 > 8 *9 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 9 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.272328453192928 0.000000000000000 0.000000000000000 b -6.136164226596464 10.628148204051660 0.000000000000000 c 0.000000000000000 0.000000000000000 14.383570110000001 Atomic positions (fractional): *1 F 0.42063459794811 0.34126919589623 0.07656569805075 18.998 > 1 2 F 0.92063459794811 0.34126919589623 0.07656569805075 18.998 > 1 3 F 0.42063459794811 0.84126919589623 0.07656569805075 18.998 > 1 4 F 0.92063459794811 0.84126919589623 0.07656569805075 18.998 > 1 5 F 0.42063459794811 0.34126919589623 0.40989903138408 18.998 > 1 6 F 0.92063459794811 0.34126919589623 0.40989903138408 18.998 > 1 7 F 0.42063459794811 0.84126919589623 0.40989903138408 18.998 > 1 8 F 0.92063459794811 0.84126919589623 0.40989903138408 18.998 > 1 9 F 0.42063459794811 0.34126919589623 0.74323236471741 18.998 > 1 10 F 0.92063459794811 0.34126919589623 0.74323236471741 18.998 > 1 11 F 0.42063459794811 0.84126919589623 0.74323236471741 18.998 > 1 12 F 0.92063459794811 0.84126919589623 0.74323236471741 18.998 > 1 13 F 0.42063459794811 0.07936540205188 0.07656569805075 18.998 > 2 14 F 0.92063459794811 0.07936540205188 0.07656569805075 18.998 > 2 15 F 0.42063459794811 0.57936540205189 0.07656569805075 18.998 > 2 16 F 0.92063459794811 0.57936540205189 0.07656569805075 18.998 > 2 17 F 0.42063459794811 0.07936540205188 0.40989903138408 18.998 > 2 18 F 0.92063459794811 0.07936540205188 0.40989903138408 18.998 > 2 19 F 0.42063459794811 0.57936540205189 0.40989903138408 18.998 > 2 20 F 0.92063459794811 0.57936540205189 0.40989903138408 18.998 > 2 21 F 0.42063459794811 0.07936540205188 0.74323236471741 18.998 > 2 22 F 0.92063459794811 0.07936540205188 0.74323236471741 18.998 > 2 23 F 0.42063459794811 0.57936540205189 0.74323236471741 18.998 > 2 24 F 0.92063459794811 0.57936540205189 0.74323236471741 18.998 > 2 25 F 0.15873080410377 0.07936540205188 0.07656569805075 18.998 > 3 26 F 0.65873080410377 0.07936540205188 0.07656569805075 18.998 > 3 27 F 0.15873080410377 0.57936540205189 0.07656569805075 18.998 > 3 28 F 0.65873080410377 0.57936540205189 0.07656569805075 18.998 > 3 29 F 0.15873080410377 0.07936540205188 0.40989903138408 18.998 > 3 30 F 0.65873080410377 0.07936540205188 0.40989903138408 18.998 > 3 31 F 0.15873080410377 0.57936540205189 0.40989903138408 18.998 > 3 32 F 0.65873080410377 0.57936540205189 0.40989903138408 18.998 > 3 33 F 0.15873080410377 0.07936540205188 0.74323236471741 18.998 > 3 34 F 0.65873080410377 0.07936540205188 0.74323236471741 18.998 > 3 35 F 0.15873080410377 0.57936540205189 0.74323236471741 18.998 > 3 36 F 0.65873080410377 0.57936540205189 0.74323236471741 18.998 > 3 37 F 0.07936540205188 0.15873080410377 0.25676763528259 18.998 > 4 38 F 0.57936540205189 0.15873080410377 0.25676763528259 18.998 > 4 39 F 0.07936540205188 0.65873080410377 0.25676763528259 18.998 > 4 40 F 0.57936540205189 0.65873080410377 0.25676763528259 18.998 > 4 41 F 0.07936540205188 0.15873080410377 0.59010096861592 18.998 > 4 42 F 0.57936540205189 0.15873080410377 0.59010096861592 18.998 > 4 43 F 0.07936540205188 0.65873080410377 0.59010096861592 18.998 > 4 44 F 0.57936540205189 0.65873080410377 0.59010096861592 18.998 > 4 45 F 0.07936540205188 0.15873080410377 0.92343430194925 18.998 > 4 46 F 0.57936540205189 0.15873080410377 0.92343430194925 18.998 > 4 47 F 0.07936540205188 0.65873080410377 0.92343430194925 18.998 > 4 48 F 0.57936540205189 0.65873080410377 0.92343430194925 18.998 > 4 49 F 0.07936540205188 0.42063459794811 0.25676763528259 18.998 > 5 50 F 0.57936540205189 0.42063459794811 0.25676763528259 18.998 > 5 51 F 0.07936540205188 0.92063459794811 0.25676763528259 18.998 > 5 52 F 0.57936540205189 0.92063459794811 0.25676763528259 18.998 > 5 53 F 0.07936540205188 0.42063459794811 0.59010096861592 18.998 > 5 54 F 0.57936540205189 0.42063459794811 0.59010096861592 18.998 > 5 55 F 0.07936540205188 0.92063459794811 0.59010096861592 18.998 > 5 56 F 0.57936540205189 0.92063459794811 0.59010096861592 18.998 > 5 57 F 0.07936540205188 0.42063459794811 0.92343430194925 18.998 > 5 58 F 0.57936540205189 0.42063459794811 0.92343430194925 18.998 > 5 59 F 0.07936540205188 0.92063459794811 0.92343430194925 18.998 > 5 60 F 0.57936540205189 0.92063459794811 0.92343430194925 18.998 > 5 61 F 0.34126919589623 0.42063459794811 0.25676763528259 18.998 > 6 62 F 0.84126919589623 0.42063459794811 0.25676763528259 18.998 > 6 63 F 0.34126919589623 0.92063459794811 0.25676763528259 18.998 > 6 64 F 0.84126919589623 0.92063459794811 0.25676763528259 18.998 > 6 65 F 0.34126919589623 0.42063459794811 0.59010096861592 18.998 > 6 66 F 0.84126919589623 0.42063459794811 0.59010096861592 18.998 > 6 67 F 0.34126919589623 0.92063459794811 0.59010096861592 18.998 > 6 68 F 0.84126919589623 0.92063459794811 0.59010096861592 18.998 > 6 69 F 0.34126919589623 0.42063459794811 0.92343430194925 18.998 > 6 70 F 0.84126919589623 0.42063459794811 0.92343430194925 18.998 > 6 71 F 0.34126919589623 0.92063459794811 0.92343430194925 18.998 > 6 72 F 0.84126919589623 0.92063459794811 0.92343430194925 18.998 > 6 *73 Rb 0.16666666666667 0.33333333333333 0.10104848891458 85.468 > 7 74 Rb 0.66666666666667 0.33333333333333 0.10104848891458 85.468 > 7 75 Rb 0.16666666666667 0.83333333333333 0.10104848891458 85.468 > 7 76 Rb 0.66666666666667 0.83333333333333 0.10104848891458 85.468 > 7 77 Rb 0.16666666666667 0.33333333333333 0.43438182224792 85.468 > 7 78 Rb 0.66666666666667 0.33333333333333 0.43438182224792 85.468 > 7 79 Rb 0.16666666666667 0.83333333333333 0.43438182224792 85.468 > 7 80 Rb 0.66666666666667 0.83333333333333 0.43438182224792 85.468 > 7 81 Rb 0.16666666666667 0.33333333333333 0.76771515558125 85.468 > 7 82 Rb 0.66666666666667 0.33333333333333 0.76771515558125 85.468 > 7 83 Rb 0.16666666666667 0.83333333333333 0.76771515558125 85.468 > 7 84 Rb 0.66666666666667 0.83333333333333 0.76771515558125 85.468 > 7 85 Rb 0.33333333333333 0.16666666666667 0.23228484441875 85.468 > 8 86 Rb 0.83333333333333 0.16666666666667 0.23228484441875 85.468 > 8 87 Rb 0.33333333333333 0.66666666666667 0.23228484441875 85.468 > 8 88 Rb 0.83333333333333 0.66666666666667 0.23228484441875 85.468 > 8 89 Rb 0.33333333333333 0.16666666666667 0.56561817775208 85.468 > 8 90 Rb 0.83333333333333 0.16666666666667 0.56561817775208 85.468 > 8 91 Rb 0.33333333333333 0.66666666666667 0.56561817775208 85.468 > 8 92 Rb 0.83333333333333 0.66666666666667 0.56561817775208 85.468 > 8 93 Rb 0.33333333333333 0.16666666666667 0.89895151108542 85.468 > 8 94 Rb 0.83333333333333 0.16666666666667 0.89895151108542 85.468 > 8 95 Rb 0.33333333333333 0.66666666666667 0.89895151108542 85.468 > 8 96 Rb 0.83333333333333 0.66666666666667 0.89895151108542 85.468 > 8 *97 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 9 98 Zr 0.50000000000000 0.00000000000000 0.00000000000000 91.224 > 9 99 Zr 0.00000000000000 0.50000000000000 0.00000000000000 91.224 > 9 100 Zr 0.50000000000000 0.50000000000000 0.00000000000000 91.224 > 9 101 Zr 0.00000000000000 0.00000000000000 0.33333333333333 91.224 > 9 102 Zr 0.50000000000000 0.00000000000000 0.33333333333333 91.224 > 9 103 Zr 0.00000000000000 0.50000000000000 0.33333333333333 91.224 > 9 104 Zr 0.50000000000000 0.50000000000000 0.33333333333333 91.224 > 9 105 Zr 0.00000000000000 0.00000000000000 0.66666666666667 91.224 > 9 106 Zr 0.50000000000000 0.00000000000000 0.66666666666667 91.224 > 9 107 Zr 0.00000000000000 0.50000000000000 0.66666666666667 91.224 > 9 108 Zr 0.50000000000000 0.50000000000000 0.66666666666667 91.224 > 9 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.2645260 -0.0000000 0.0000000 0.0000000 2.2645260 0.0000000 0.0000000 0.0000000 2.2058478 -------------------------- Born effective charges -------------------------- 1 F -0.8060418 -0.0000000 0.0000000 -0.0000000 -1.5104780 0.5083599 0.0000000 0.5126898 -1.1104857 2 F -1.3343689 0.3050298 0.4402526 0.3050298 -0.9821508 -0.2541800 0.4440024 -0.2563449 -1.1104857 3 F -1.3343689 -0.3050298 -0.4402526 -0.3050298 -0.9821508 -0.2541800 -0.4440024 -0.2563449 -1.1104857 4 F -0.8060418 -0.0000000 0.0000000 -0.0000000 -1.5104780 0.5083599 0.0000000 0.5126898 -1.1104857 5 F -1.3343689 0.3050298 0.4402526 0.3050298 -0.9821508 -0.2541800 0.4440024 -0.2563449 -1.1104857 6 F -1.3343689 -0.3050298 -0.4402526 -0.3050298 -0.9821508 -0.2541800 -0.4440024 -0.2563449 -1.1104857 7 Rb 1.2910091 0.0000000 -0.0000000 -0.0000000 1.2910091 0.0000000 0.0000000 -0.0000000 1.2787106 8 Rb 1.2910091 0.0000000 -0.0000000 -0.0000000 1.2910091 0.0000000 0.0000000 -0.0000000 1.2787106 9 Zr 4.3675411 -0.0000000 -0.0000000 -0.0000000 4.3675411 0.0000000 0.0000000 -0.0000000 4.1054928 ---------------------------------------------------------------------------- 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: 324/324 Permutation basis: 4806/4806 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 430 Number of blocks in projector: 267 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 194 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 158 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 78 Use standard eigh solver. Tree of FC basis block matrices: - (430, 421), data: False |-- (78, 75), data: True |-- (158, 156), data: True |-- (194, 190), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 100 / 160 - Time: 0.312 Solver_block: 160 / 160 - Time: 0.225 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.548 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 324/324 Permutation basis: 4806/4806 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 430 Number of blocks in projector: 267 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 194 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 158 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 78 Use standard eigh solver. Tree of FC basis block matrices: - (430, 421), data: False |-- (78, 75), data: True |-- (158, 156), data: True |-- (194, 190), 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 00:21:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:21:27]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.136164226596464 0.000000000000000 0.000000000000000 b -3.068082113298232 5.314074102025830 0.000000000000000 c 0.000000000000000 0.000000000000000 4.794523370000000 Atomic positions (fractional): 1 F 0.84126919589623 0.68253839179246 0.22969709415224 18.998 2 F 0.84126919589623 0.15873080410377 0.22969709415224 18.998 3 F 0.31746160820754 0.15873080410377 0.22969709415224 18.998 4 F 0.15873080410377 0.31746160820754 0.77030290584776 18.998 5 F 0.15873080410377 0.84126919589623 0.77030290584776 18.998 6 F 0.68253839179246 0.84126919589623 0.77030290584776 18.998 7 Rb 0.33333333333333 0.66666666666667 0.30314546674375 85.468 8 Rb 0.66666666666667 0.33333333333333 0.69685453325625 85.468 9 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.272328453192928 0.000000000000000 0.000000000000000 b -6.136164226596464 10.628148204051660 0.000000000000000 c 0.000000000000000 0.000000000000000 14.383570110000001 Atomic positions (fractional): 1 F 0.42063459794811 0.34126919589623 0.07656569805075 18.998 > 1 2 F 0.92063459794811 0.34126919589623 0.07656569805075 18.998 > 1 3 F 0.42063459794811 0.84126919589623 0.07656569805075 18.998 > 1 4 F 0.92063459794811 0.84126919589623 0.07656569805075 18.998 > 1 5 F 0.42063459794811 0.34126919589623 0.40989903138408 18.998 > 1 6 F 0.92063459794811 0.34126919589623 0.40989903138408 18.998 > 1 7 F 0.42063459794811 0.84126919589623 0.40989903138408 18.998 > 1 8 F 0.92063459794811 0.84126919589623 0.40989903138408 18.998 > 1 9 F 0.42063459794811 0.34126919589623 0.74323236471741 18.998 > 1 10 F 0.92063459794811 0.34126919589623 0.74323236471741 18.998 > 1 11 F 0.42063459794811 0.84126919589623 0.74323236471741 18.998 > 1 12 F 0.92063459794811 0.84126919589623 0.74323236471741 18.998 > 1 13 F 0.42063459794811 0.07936540205188 0.07656569805075 18.998 > 13 14 F 0.92063459794811 0.07936540205188 0.07656569805075 18.998 > 13 15 F 0.42063459794811 0.57936540205189 0.07656569805075 18.998 > 13 16 F 0.92063459794811 0.57936540205189 0.07656569805075 18.998 > 13 17 F 0.42063459794811 0.07936540205188 0.40989903138408 18.998 > 13 18 F 0.92063459794811 0.07936540205188 0.40989903138408 18.998 > 13 19 F 0.42063459794811 0.57936540205189 0.40989903138408 18.998 > 13 20 F 0.92063459794811 0.57936540205189 0.40989903138408 18.998 > 13 21 F 0.42063459794811 0.07936540205188 0.74323236471741 18.998 > 13 22 F 0.92063459794811 0.07936540205188 0.74323236471741 18.998 > 13 23 F 0.42063459794811 0.57936540205189 0.74323236471741 18.998 > 13 24 F 0.92063459794811 0.57936540205189 0.74323236471741 18.998 > 13 25 F 0.15873080410377 0.07936540205188 0.07656569805075 18.998 > 25 26 F 0.65873080410377 0.07936540205188 0.07656569805075 18.998 > 25 27 F 0.15873080410377 0.57936540205189 0.07656569805075 18.998 > 25 28 F 0.65873080410377 0.57936540205189 0.07656569805075 18.998 > 25 29 F 0.15873080410377 0.07936540205188 0.40989903138408 18.998 > 25 30 F 0.65873080410377 0.07936540205188 0.40989903138408 18.998 > 25 31 F 0.15873080410377 0.57936540205189 0.40989903138408 18.998 > 25 32 F 0.65873080410377 0.57936540205189 0.40989903138408 18.998 > 25 33 F 0.15873080410377 0.07936540205188 0.74323236471741 18.998 > 25 34 F 0.65873080410377 0.07936540205188 0.74323236471741 18.998 > 25 35 F 0.15873080410377 0.57936540205189 0.74323236471741 18.998 > 25 36 F 0.65873080410377 0.57936540205189 0.74323236471741 18.998 > 25 37 F 0.07936540205188 0.15873080410377 0.25676763528259 18.998 > 37 38 F 0.57936540205189 0.15873080410377 0.25676763528259 18.998 > 37 39 F 0.07936540205188 0.65873080410377 0.25676763528259 18.998 > 37 40 F 0.57936540205189 0.65873080410377 0.25676763528259 18.998 > 37 41 F 0.07936540205188 0.15873080410377 0.59010096861592 18.998 > 37 42 F 0.57936540205189 0.15873080410377 0.59010096861592 18.998 > 37 43 F 0.07936540205188 0.65873080410377 0.59010096861592 18.998 > 37 44 F 0.57936540205189 0.65873080410377 0.59010096861592 18.998 > 37 45 F 0.07936540205188 0.15873080410377 0.92343430194925 18.998 > 37 46 F 0.57936540205189 0.15873080410377 0.92343430194925 18.998 > 37 47 F 0.07936540205188 0.65873080410377 0.92343430194925 18.998 > 37 48 F 0.57936540205189 0.65873080410377 0.92343430194925 18.998 > 37 49 F 0.07936540205188 0.42063459794811 0.25676763528259 18.998 > 49 50 F 0.57936540205189 0.42063459794811 0.25676763528259 18.998 > 49 51 F 0.07936540205188 0.92063459794811 0.25676763528259 18.998 > 49 52 F 0.57936540205189 0.92063459794811 0.25676763528259 18.998 > 49 53 F 0.07936540205188 0.42063459794811 0.59010096861592 18.998 > 49 54 F 0.57936540205189 0.42063459794811 0.59010096861592 18.998 > 49 55 F 0.07936540205188 0.92063459794811 0.59010096861592 18.998 > 49 56 F 0.57936540205189 0.92063459794811 0.59010096861592 18.998 > 49 57 F 0.07936540205188 0.42063459794811 0.92343430194925 18.998 > 49 58 F 0.57936540205189 0.42063459794811 0.92343430194925 18.998 > 49 59 F 0.07936540205188 0.92063459794811 0.92343430194925 18.998 > 49 60 F 0.57936540205189 0.92063459794811 0.92343430194925 18.998 > 49 61 F 0.34126919589623 0.42063459794811 0.25676763528259 18.998 > 61 62 F 0.84126919589623 0.42063459794811 0.25676763528259 18.998 > 61 63 F 0.34126919589623 0.92063459794811 0.25676763528259 18.998 > 61 64 F 0.84126919589623 0.92063459794811 0.25676763528259 18.998 > 61 65 F 0.34126919589623 0.42063459794811 0.59010096861592 18.998 > 61 66 F 0.84126919589623 0.42063459794811 0.59010096861592 18.998 > 61 67 F 0.34126919589623 0.92063459794811 0.59010096861592 18.998 > 61 68 F 0.84126919589623 0.92063459794811 0.59010096861592 18.998 > 61 69 F 0.34126919589623 0.42063459794811 0.92343430194925 18.998 > 61 70 F 0.84126919589623 0.42063459794811 0.92343430194925 18.998 > 61 71 F 0.34126919589623 0.92063459794811 0.92343430194925 18.998 > 61 72 F 0.84126919589623 0.92063459794811 0.92343430194925 18.998 > 61 73 Rb 0.16666666666667 0.33333333333333 0.10104848891458 85.468 > 73 74 Rb 0.66666666666667 0.33333333333333 0.10104848891458 85.468 > 73 75 Rb 0.16666666666667 0.83333333333333 0.10104848891458 85.468 > 73 76 Rb 0.66666666666667 0.83333333333333 0.10104848891458 85.468 > 73 77 Rb 0.16666666666667 0.33333333333333 0.43438182224792 85.468 > 73 78 Rb 0.66666666666667 0.33333333333333 0.43438182224792 85.468 > 73 79 Rb 0.16666666666667 0.83333333333333 0.43438182224792 85.468 > 73 80 Rb 0.66666666666667 0.83333333333333 0.43438182224792 85.468 > 73 81 Rb 0.16666666666667 0.33333333333333 0.76771515558125 85.468 > 73 82 Rb 0.66666666666667 0.33333333333333 0.76771515558125 85.468 > 73 83 Rb 0.16666666666667 0.83333333333333 0.76771515558125 85.468 > 73 84 Rb 0.66666666666667 0.83333333333333 0.76771515558125 85.468 > 73 85 Rb 0.33333333333333 0.16666666666667 0.23228484441875 85.468 > 85 86 Rb 0.83333333333333 0.16666666666667 0.23228484441875 85.468 > 85 87 Rb 0.33333333333333 0.66666666666667 0.23228484441875 85.468 > 85 88 Rb 0.83333333333333 0.66666666666667 0.23228484441875 85.468 > 85 89 Rb 0.33333333333333 0.16666666666667 0.56561817775208 85.468 > 85 90 Rb 0.83333333333333 0.16666666666667 0.56561817775208 85.468 > 85 91 Rb 0.33333333333333 0.66666666666667 0.56561817775208 85.468 > 85 92 Rb 0.83333333333333 0.66666666666667 0.56561817775208 85.468 > 85 93 Rb 0.33333333333333 0.16666666666667 0.89895151108542 85.468 > 85 94 Rb 0.83333333333333 0.16666666666667 0.89895151108542 85.468 > 85 95 Rb 0.33333333333333 0.66666666666667 0.89895151108542 85.468 > 85 96 Rb 0.83333333333333 0.66666666666667 0.89895151108542 85.468 > 85 97 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 97 98 Zr 0.50000000000000 0.00000000000000 0.00000000000000 91.224 > 97 99 Zr 0.00000000000000 0.50000000000000 0.00000000000000 91.224 > 97 100 Zr 0.50000000000000 0.50000000000000 0.00000000000000 91.224 > 97 101 Zr 0.00000000000000 0.00000000000000 0.33333333333333 91.224 > 97 102 Zr 0.50000000000000 0.00000000000000 0.33333333333333 91.224 > 97 103 Zr 0.00000000000000 0.50000000000000 0.33333333333333 91.224 > 97 104 Zr 0.50000000000000 0.50000000000000 0.33333333333333 91.224 > 97 105 Zr 0.00000000000000 0.00000000000000 0.66666666666667 91.224 > 97 106 Zr 0.50000000000000 0.00000000000000 0.66666666666667 91.224 > 97 107 Zr 0.00000000000000 0.50000000000000 0.66666666666667 91.224 > 97 108 Zr 0.50000000000000 0.50000000000000 0.66666666666667 91.224 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.2645260 -0.0000000 0.0000000 0.0000000 2.2645260 0.0000000 0.0000000 0.0000000 2.2058478 -------------------------- Born effective charges -------------------------- 1 F -0.8060418 -0.0000000 0.0000000 -0.0000000 -1.5104780 0.5083599 0.0000000 0.5126898 -1.1104857 2 F -1.3343689 0.3050298 0.4402526 0.3050298 -0.9821508 -0.2541800 0.4440024 -0.2563449 -1.1104857 3 F -1.3343689 -0.3050298 -0.4402526 -0.3050298 -0.9821508 -0.2541800 -0.4440024 -0.2563449 -1.1104857 4 F -0.8060418 -0.0000000 0.0000000 -0.0000000 -1.5104780 0.5083599 0.0000000 0.5126898 -1.1104857 5 F -1.3343689 0.3050298 0.4402526 0.3050298 -0.9821508 -0.2541800 0.4440024 -0.2563449 -1.1104857 6 F -1.3343689 -0.3050298 -0.4402526 -0.3050298 -0.9821508 -0.2541800 -0.4440024 -0.2563449 -1.1104857 7 Rb 1.2910091 0.0000000 -0.0000000 -0.0000000 1.2910091 0.0000000 0.0000000 -0.0000000 1.2787106 8 Rb 1.2910091 0.0000000 -0.0000000 -0.0000000 1.2910091 0.0000000 0.0000000 -0.0000000 1.2787106 9 Zr 4.3675411 -0.0000000 -0.0000000 -0.0000000 4.3675411 0.0000000 0.0000000 -0.0000000 4.1054928 ---------------------------------------------------------------------------- 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): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 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 0.0000 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (yyy) -0.00000001 (yyy) -0.00000001 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:21:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:21:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.136164226596464 0.000000000000000 0.000000000000000 b -3.068082113298232 5.314074102025830 0.000000000000000 c 0.000000000000000 0.000000000000000 4.794523370000000 Atomic positions (fractional): 1 F 0.84126919589623 0.68253839179246 0.22969709415224 18.998 2 F 0.84126919589623 0.15873080410377 0.22969709415224 18.998 3 F 0.31746160820754 0.15873080410377 0.22969709415224 18.998 4 F 0.15873080410377 0.31746160820754 0.77030290584776 18.998 5 F 0.15873080410377 0.84126919589623 0.77030290584776 18.998 6 F 0.68253839179246 0.84126919589623 0.77030290584776 18.998 7 Rb 0.33333333333333 0.66666666666667 0.30314546674375 85.468 8 Rb 0.66666666666667 0.33333333333333 0.69685453325625 85.468 9 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.272328453192928 0.000000000000000 0.000000000000000 b -6.136164226596464 10.628148204051660 0.000000000000000 c 0.000000000000000 0.000000000000000 14.383570110000001 Atomic positions (fractional): 1 F 0.42063459794811 0.34126919589623 0.07656569805075 18.998 > 1 2 F 0.92063459794811 0.34126919589623 0.07656569805075 18.998 > 1 3 F 0.42063459794811 0.84126919589623 0.07656569805075 18.998 > 1 4 F 0.92063459794811 0.84126919589623 0.07656569805075 18.998 > 1 5 F 0.42063459794811 0.34126919589623 0.40989903138408 18.998 > 1 6 F 0.92063459794811 0.34126919589623 0.40989903138408 18.998 > 1 7 F 0.42063459794811 0.84126919589623 0.40989903138408 18.998 > 1 8 F 0.92063459794811 0.84126919589623 0.40989903138408 18.998 > 1 9 F 0.42063459794811 0.34126919589623 0.74323236471741 18.998 > 1 10 F 0.92063459794811 0.34126919589623 0.74323236471741 18.998 > 1 11 F 0.42063459794811 0.84126919589623 0.74323236471741 18.998 > 1 12 F 0.92063459794811 0.84126919589623 0.74323236471741 18.998 > 1 13 F 0.42063459794811 0.07936540205188 0.07656569805075 18.998 > 13 14 F 0.92063459794811 0.07936540205188 0.07656569805075 18.998 > 13 15 F 0.42063459794811 0.57936540205189 0.07656569805075 18.998 > 13 16 F 0.92063459794811 0.57936540205189 0.07656569805075 18.998 > 13 17 F 0.42063459794811 0.07936540205188 0.40989903138408 18.998 > 13 18 F 0.92063459794811 0.07936540205188 0.40989903138408 18.998 > 13 19 F 0.42063459794811 0.57936540205189 0.40989903138408 18.998 > 13 20 F 0.92063459794811 0.57936540205189 0.40989903138408 18.998 > 13 21 F 0.42063459794811 0.07936540205188 0.74323236471741 18.998 > 13 22 F 0.92063459794811 0.07936540205188 0.74323236471741 18.998 > 13 23 F 0.42063459794811 0.57936540205189 0.74323236471741 18.998 > 13 24 F 0.92063459794811 0.57936540205189 0.74323236471741 18.998 > 13 25 F 0.15873080410377 0.07936540205188 0.07656569805075 18.998 > 25 26 F 0.65873080410377 0.07936540205188 0.07656569805075 18.998 > 25 27 F 0.15873080410377 0.57936540205189 0.07656569805075 18.998 > 25 28 F 0.65873080410377 0.57936540205189 0.07656569805075 18.998 > 25 29 F 0.15873080410377 0.07936540205188 0.40989903138408 18.998 > 25 30 F 0.65873080410377 0.07936540205188 0.40989903138408 18.998 > 25 31 F 0.15873080410377 0.57936540205189 0.40989903138408 18.998 > 25 32 F 0.65873080410377 0.57936540205189 0.40989903138408 18.998 > 25 33 F 0.15873080410377 0.07936540205188 0.74323236471741 18.998 > 25 34 F 0.65873080410377 0.07936540205188 0.74323236471741 18.998 > 25 35 F 0.15873080410377 0.57936540205189 0.74323236471741 18.998 > 25 36 F 0.65873080410377 0.57936540205189 0.74323236471741 18.998 > 25 37 F 0.07936540205188 0.15873080410377 0.25676763528259 18.998 > 37 38 F 0.57936540205189 0.15873080410377 0.25676763528259 18.998 > 37 39 F 0.07936540205188 0.65873080410377 0.25676763528259 18.998 > 37 40 F 0.57936540205189 0.65873080410377 0.25676763528259 18.998 > 37 41 F 0.07936540205188 0.15873080410377 0.59010096861592 18.998 > 37 42 F 0.57936540205189 0.15873080410377 0.59010096861592 18.998 > 37 43 F 0.07936540205188 0.65873080410377 0.59010096861592 18.998 > 37 44 F 0.57936540205189 0.65873080410377 0.59010096861592 18.998 > 37 45 F 0.07936540205188 0.15873080410377 0.92343430194925 18.998 > 37 46 F 0.57936540205189 0.15873080410377 0.92343430194925 18.998 > 37 47 F 0.07936540205188 0.65873080410377 0.92343430194925 18.998 > 37 48 F 0.57936540205189 0.65873080410377 0.92343430194925 18.998 > 37 49 F 0.07936540205188 0.42063459794811 0.25676763528259 18.998 > 49 50 F 0.57936540205189 0.42063459794811 0.25676763528259 18.998 > 49 51 F 0.07936540205188 0.92063459794811 0.25676763528259 18.998 > 49 52 F 0.57936540205189 0.92063459794811 0.25676763528259 18.998 > 49 53 F 0.07936540205188 0.42063459794811 0.59010096861592 18.998 > 49 54 F 0.57936540205189 0.42063459794811 0.59010096861592 18.998 > 49 55 F 0.07936540205188 0.92063459794811 0.59010096861592 18.998 > 49 56 F 0.57936540205189 0.92063459794811 0.59010096861592 18.998 > 49 57 F 0.07936540205188 0.42063459794811 0.92343430194925 18.998 > 49 58 F 0.57936540205189 0.42063459794811 0.92343430194925 18.998 > 49 59 F 0.07936540205188 0.92063459794811 0.92343430194925 18.998 > 49 60 F 0.57936540205189 0.92063459794811 0.92343430194925 18.998 > 49 61 F 0.34126919589623 0.42063459794811 0.25676763528259 18.998 > 61 62 F 0.84126919589623 0.42063459794811 0.25676763528259 18.998 > 61 63 F 0.34126919589623 0.92063459794811 0.25676763528259 18.998 > 61 64 F 0.84126919589623 0.92063459794811 0.25676763528259 18.998 > 61 65 F 0.34126919589623 0.42063459794811 0.59010096861592 18.998 > 61 66 F 0.84126919589623 0.42063459794811 0.59010096861592 18.998 > 61 67 F 0.34126919589623 0.92063459794811 0.59010096861592 18.998 > 61 68 F 0.84126919589623 0.92063459794811 0.59010096861592 18.998 > 61 69 F 0.34126919589623 0.42063459794811 0.92343430194925 18.998 > 61 70 F 0.84126919589623 0.42063459794811 0.92343430194925 18.998 > 61 71 F 0.34126919589623 0.92063459794811 0.92343430194925 18.998 > 61 72 F 0.84126919589623 0.92063459794811 0.92343430194925 18.998 > 61 73 Rb 0.16666666666667 0.33333333333333 0.10104848891458 85.468 > 73 74 Rb 0.66666666666667 0.33333333333333 0.10104848891458 85.468 > 73 75 Rb 0.16666666666667 0.83333333333333 0.10104848891458 85.468 > 73 76 Rb 0.66666666666667 0.83333333333333 0.10104848891458 85.468 > 73 77 Rb 0.16666666666667 0.33333333333333 0.43438182224792 85.468 > 73 78 Rb 0.66666666666667 0.33333333333333 0.43438182224792 85.468 > 73 79 Rb 0.16666666666667 0.83333333333333 0.43438182224792 85.468 > 73 80 Rb 0.66666666666667 0.83333333333333 0.43438182224792 85.468 > 73 81 Rb 0.16666666666667 0.33333333333333 0.76771515558125 85.468 > 73 82 Rb 0.66666666666667 0.33333333333333 0.76771515558125 85.468 > 73 83 Rb 0.16666666666667 0.83333333333333 0.76771515558125 85.468 > 73 84 Rb 0.66666666666667 0.83333333333333 0.76771515558125 85.468 > 73 85 Rb 0.33333333333333 0.16666666666667 0.23228484441875 85.468 > 85 86 Rb 0.83333333333333 0.16666666666667 0.23228484441875 85.468 > 85 87 Rb 0.33333333333333 0.66666666666667 0.23228484441875 85.468 > 85 88 Rb 0.83333333333333 0.66666666666667 0.23228484441875 85.468 > 85 89 Rb 0.33333333333333 0.16666666666667 0.56561817775208 85.468 > 85 90 Rb 0.83333333333333 0.16666666666667 0.56561817775208 85.468 > 85 91 Rb 0.33333333333333 0.66666666666667 0.56561817775208 85.468 > 85 92 Rb 0.83333333333333 0.66666666666667 0.56561817775208 85.468 > 85 93 Rb 0.33333333333333 0.16666666666667 0.89895151108542 85.468 > 85 94 Rb 0.83333333333333 0.16666666666667 0.89895151108542 85.468 > 85 95 Rb 0.33333333333333 0.66666666666667 0.89895151108542 85.468 > 85 96 Rb 0.83333333333333 0.66666666666667 0.89895151108542 85.468 > 85 97 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 97 98 Zr 0.50000000000000 0.00000000000000 0.00000000000000 91.224 > 97 99 Zr 0.00000000000000 0.50000000000000 0.00000000000000 91.224 > 97 100 Zr 0.50000000000000 0.50000000000000 0.00000000000000 91.224 > 97 101 Zr 0.00000000000000 0.00000000000000 0.33333333333333 91.224 > 97 102 Zr 0.50000000000000 0.00000000000000 0.33333333333333 91.224 > 97 103 Zr 0.00000000000000 0.50000000000000 0.33333333333333 91.224 > 97 104 Zr 0.50000000000000 0.50000000000000 0.33333333333333 91.224 > 97 105 Zr 0.00000000000000 0.00000000000000 0.66666666666667 91.224 > 97 106 Zr 0.50000000000000 0.00000000000000 0.66666666666667 91.224 > 97 107 Zr 0.00000000000000 0.50000000000000 0.66666666666667 91.224 > 97 108 Zr 0.50000000000000 0.50000000000000 0.66666666666667 91.224 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.2645260 -0.0000000 0.0000000 0.0000000 2.2645260 0.0000000 0.0000000 0.0000000 2.2058478 -------------------------- Born effective charges -------------------------- 1 F -0.8060418 -0.0000000 0.0000000 -0.0000000 -1.5104780 0.5083599 0.0000000 0.5126898 -1.1104857 2 F -1.3343689 0.3050298 0.4402526 0.3050298 -0.9821508 -0.2541800 0.4440024 -0.2563449 -1.1104857 3 F -1.3343689 -0.3050298 -0.4402526 -0.3050298 -0.9821508 -0.2541800 -0.4440024 -0.2563449 -1.1104857 4 F -0.8060418 -0.0000000 0.0000000 -0.0000000 -1.5104780 0.5083599 0.0000000 0.5126898 -1.1104857 5 F -1.3343689 0.3050298 0.4402526 0.3050298 -0.9821508 -0.2541800 0.4440024 -0.2563449 -1.1104857 6 F -1.3343689 -0.3050298 -0.4402526 -0.3050298 -0.9821508 -0.2541800 -0.4440024 -0.2563449 -1.1104857 7 Rb 1.2910091 0.0000000 -0.0000000 -0.0000000 1.2910091 0.0000000 0.0000000 -0.0000000 1.2787106 8 Rb 1.2910091 0.0000000 -0.0000000 -0.0000000 1.2910091 0.0000000 0.0000000 -0.0000000 1.2787106 9 Zr 4.3675411 -0.0000000 -0.0000000 -0.0000000 4.3675411 0.0000000 0.0000000 -0.0000000 4.1054928 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (yyy) -0.00000001 (yyy) -0.00000001 (yyy) 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 10 ] 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: 0.77, Number of G-points: 283, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/100) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.878 ( 0.000 0.000 0.000) 0.000 2.052 ( 0.000 0.000 0.000) 0.000 2.126 ( 0.000 0.000 0.000) 0.000 2.126 ( 0.000 0.000 0.000) 0.000 2.340 ( 0.000 0.000 0.000) 0.000 2.406 ( 0.000 0.000 0.000) 0.000 2.406 ( 0.000 0.000 0.000) 0.000 2.461 ( 0.000 0.000 0.000) 0.000 2.461 ( 0.000 0.000 0.000) 0.000 4.056 ( 0.000 0.000 0.000) 0.000 4.056 ( 0.000 0.000 0.000) 0.000 4.220 ( 0.000 0.000 0.000) 0.000 4.794 ( 0.000 0.000 0.000) 0.000 6.275 ( 0.000 0.000 0.000) 0.000 6.275 ( 0.000 0.000 0.000) 0.000 6.714 ( 0.000 0.000 0.000) 0.000 6.714 ( 0.000 0.000 0.000) 0.000 7.227 ( 0.000 0.000 0.000) 0.000 13.814 ( 0.000 0.000 0.000) 0.000 13.814 ( 0.000 0.000 0.000) 0.000 14.698 ( 0.000 0.000 0.000) 0.000 14.986 ( 0.000 0.000 0.000) 0.000 14.986 ( 0.000 0.000 0.000) 0.000 17.117 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/100) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.376 ( 15.277 8.820 -0.204) 17.642 0.377 ( 15.411 8.898 0.452) 17.801 0.739 ( 29.887 17.255 0.160) 34.511 1.001 ( 9.199 5.311 -0.154) 10.623 2.042 ( -0.897 -0.518 0.271) 1.071 2.122 ( -0.555 -0.320 2.607) 2.684 2.157 ( 1.792 1.034 0.193) 2.078 2.296 ( -3.466 -2.001 -2.819) 4.895 2.335 ( -3.459 -1.997 -2.417) 4.669 2.415 ( 1.272 0.734 2.022) 2.499 2.524 ( 2.988 1.725 0.756) 3.532 3.722 ( -4.247 -2.452 -1.828) 5.234 4.036 ( -1.717 -0.991 -0.745) 2.118 4.078 ( 1.706 0.985 0.833) 2.139 4.272 ( 4.255 2.457 -0.081) 4.914 4.766 ( -2.262 -1.306 1.315) 2.924 6.277 ( 0.187 0.108 -0.865) 0.891 6.689 ( -2.082 -1.202 0.811) 2.537 6.746 ( 2.477 1.430 -0.701) 2.945 6.981 ( 0.535 0.309 0.879) 1.074 7.215 ( -0.990 -0.571 0.028) 1.143 13.808 ( -0.437 -0.252 0.182) 0.536 13.839 ( 1.999 1.154 -0.508) 2.363 14.667 ( -2.463 -1.422 3.362) 4.403 14.997 ( 0.832 0.480 -0.144) 0.971 17.110 ( -0.590 -0.340 -0.106) 0.689 17.336 ( -1.242 -0.717 -2.490) 2.874 ======================= Grid point 2 (3/100) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 13.967 8.064 0.375) 16.132 0.738 ( 14.354 8.287 0.380) 16.579 1.262 ( 11.250 6.495 -0.828) 13.017 1.425 ( 26.497 15.298 1.156) 30.618 2.006 ( -2.072 -1.196 0.984) 2.587 2.074 ( -3.853 -2.225 2.432) 5.071 2.138 ( -4.517 -2.608 -2.214) 5.667 2.212 ( -2.271 -1.311 1.061) 2.829 2.286 ( -0.006 -0.004 -0.418) 0.418 2.503 ( 6.037 3.486 -1.436) 7.118 2.583 ( 1.776 1.026 -0.352) 2.081 3.572 ( -8.025 -4.633 -2.450) 9.585 3.977 ( -2.990 -1.726 -1.055) 3.611 4.131 ( 2.423 1.399 1.393) 3.125 4.412 ( 6.884 3.975 -0.235) 7.953 4.693 ( -3.583 -2.069 1.865) 4.538 6.286 ( 0.508 0.294 -1.576) 1.682 6.617 ( -3.684 -2.127 1.517) 4.517 6.823 ( 3.643 2.103 -1.413) 4.438 6.997 ( 0.758 0.438 1.540) 1.772 7.183 ( -1.524 -0.880 0.211) 1.772 13.797 ( -0.461 -0.266 0.256) 0.590 13.906 ( 3.371 1.946 -1.614) 4.214 14.588 ( -3.817 -2.204 6.301) 7.690 15.021 ( 1.066 0.615 -0.201) 1.247 17.092 ( -0.731 -0.422 -0.634) 1.056 17.292 ( -2.308 -1.333 -3.631) 4.504 ======================= Grid point 3 (4/100) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 11.604 6.700 0.939) 13.432 1.061 ( 12.123 6.999 0.168) 13.999 1.500 ( 7.744 4.471 -1.550) 9.075 1.861 ( 0.472 0.272 5.919) 5.944 1.949 ( -5.903 -3.408 0.374) 6.826 1.996 ( -6.167 -3.560 -0.873) 7.174 2.074 ( 14.379 8.302 -0.216) 16.605 2.181 ( 2.060 1.189 -3.257) 4.033 2.329 ( 3.068 1.771 3.002) 4.644 2.606 ( 0.049 0.028 -1.611) 1.612 2.669 ( 6.785 3.918 -2.359) 8.182 3.339 ( -11.162 -6.444 -1.658) 12.995 3.901 ( -3.053 -1.763 -0.941) 3.648 4.182 ( 1.522 0.879 1.596) 2.374 4.580 ( 6.506 3.756 -0.239) 7.516 4.608 ( -3.058 -1.765 1.378) 3.790 6.304 ( 1.016 0.587 -2.032) 2.347 6.519 ( -4.205 -2.428 2.008) 5.254 6.907 ( 3.092 1.785 -2.011) 4.098 7.013 ( 0.451 0.260 1.770) 1.845 7.148 ( -1.224 -0.707 0.549) 1.516 13.789 ( -0.209 -0.121 0.205) 0.316 13.990 ( 3.334 1.925 -3.057) 4.916 14.497 ( -3.424 -1.977 7.541) 8.515 15.044 ( 0.742 0.428 -0.159) 0.871 17.079 ( -0.306 -0.176 -1.235) 1.284 17.230 ( -2.633 -1.520 -2.851) 4.168 ======================= Grid point 4 (5/100) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( 6.060 3.499 0.788) 7.041 1.297 ( 6.247 3.606 -0.091) 7.213 1.612 ( 1.502 0.867 -1.093) 2.050 1.795 ( -2.478 -1.431 2.706) 3.939 1.827 ( -3.105 -1.793 -0.130) 3.588 1.864 ( -3.743 -2.161 -0.822) 4.399 2.132 ( -0.382 -0.221 -0.206) 0.487 2.407 ( 2.522 1.456 2.564) 3.880 2.557 ( 16.243 9.378 -0.066) 18.756 2.590 ( -0.940 -0.543 -1.653) 1.977 2.789 ( 2.188 1.263 -2.798) 3.769 3.048 ( -11.820 -6.824 0.348) 13.653 3.844 ( -1.347 -0.777 -0.385) 1.602 4.200 ( 0.196 0.113 0.818) 0.849 4.558 ( -1.009 -0.583 0.418) 1.238 4.698 ( 2.729 1.575 -0.099) 3.152 6.335 ( 1.409 0.814 -1.780) 2.412 6.429 ( -2.815 -1.625 1.778) 3.705 6.962 ( 1.292 0.746 -1.439) 2.073 7.017 ( -0.074 -0.043 1.141) 1.144 7.129 ( -0.356 -0.206 0.419) 0.587 13.786 ( -0.034 -0.019 0.076) 0.085 14.052 ( 1.439 0.831 -2.071) 2.655 14.436 ( -1.387 -0.801 3.950) 4.262 15.055 ( 0.244 0.141 -0.059) 0.288 17.078 ( 0.157 0.091 -0.814) 0.834 17.177 ( -1.396 -0.806 -0.900) 1.846 ======================= Grid point 10 (6/100) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 8.296 14.369 0.000) 16.592 0.662 ( 9.028 15.637 0.000) 18.056 1.192 ( 6.784 11.751 0.000) 13.569 1.242 ( 15.698 27.190 0.000) 31.397 2.015 ( -1.211 -2.097 0.000) 2.422 2.142 ( -1.466 -2.539 0.000) 2.932 2.154 ( 0.775 1.342 0.000) 1.550 2.165 ( -3.276 -5.675 0.000) 6.553 2.330 ( -1.596 -2.765 0.000) 3.192 2.465 ( 3.195 5.533 0.000) 6.389 2.562 ( 1.035 1.793 0.000) 2.070 3.622 ( -4.050 -7.015 0.000) 8.101 4.000 ( -1.365 -2.365 0.000) 2.731 4.111 ( 1.220 2.114 0.000) 2.441 4.371 ( 3.843 6.656 0.000) 7.686 4.714 ( -2.028 -3.513 0.000) 4.057 6.281 ( 0.162 0.281 0.000) 0.324 6.639 ( -2.002 -3.468 0.000) 4.005 6.802 ( 2.130 3.689 0.000) 4.260 6.991 ( 0.366 0.634 0.000) 0.732 7.193 ( -0.852 -1.475 0.000) 1.704 13.838 ( 0.597 1.034 0.000) 1.194 13.840 ( 0.559 0.968 0.000) 1.118 14.581 ( -3.449 -5.974 0.000) 6.898 15.067 ( 3.100 5.369 0.000) 6.200 17.097 ( -0.487 -0.843 0.000) 0.973 17.294 ( -1.861 -3.223 0.000) 3.721 ======================= Grid point 11 (7/100) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( 9.977 10.887 -0.122) 14.767 0.986 ( 8.957 14.107 0.868) 16.732 1.444 ( 7.132 10.197 -0.832) 12.472 1.785 ( 14.822 16.583 2.439) 22.375 1.961 ( -0.926 -2.156 0.137) 2.351 2.006 ( -3.761 -5.273 -0.254) 6.482 2.078 ( -4.083 -2.042 -1.051) 4.685 2.177 ( -0.323 -1.001 0.137) 1.060 2.298 ( 1.192 0.589 0.986) 1.655 2.585 ( 2.193 0.861 -0.766) 2.478 2.613 ( 3.858 4.524 -1.045) 6.037 3.434 ( -7.605 -8.414 -1.133) 11.398 3.943 ( -2.527 -1.262 -0.561) 2.879 4.158 ( 1.753 1.140 0.827) 2.248 4.531 ( 5.283 7.087 -0.168) 8.841 4.631 ( -2.627 -3.671 0.963) 4.616 6.291 ( 0.643 0.201 -1.029) 1.230 6.550 ( -3.149 -4.255 0.992) 5.386 6.886 ( 2.514 3.629 -1.023) 4.532 7.005 ( 0.596 0.375 0.987) 1.213 7.158 ( -1.108 -1.436 0.234) 1.829 13.820 ( -2.271 2.256 0.426) 3.230 13.912 ( 5.242 -0.935 -1.618) 5.565 14.446 ( -2.241 -9.332 3.225) 10.125 15.190 ( -0.919 13.474 0.758) 13.527 17.077 ( -0.383 -1.203 -0.884) 1.542 17.209 ( -1.577 -6.458 -1.645) 6.848 ======================= Grid point 12 (8/100) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( 8.493 7.702 -0.669) 11.485 1.263 ( 5.827 12.241 1.944) 13.695 1.621 ( 1.754 6.159 -1.421) 6.559 1.832 ( -3.313 -2.855 1.903) 4.770 1.852 ( -3.800 -3.403 0.295) 5.109 1.933 ( -5.939 -2.877 0.256) 6.604 2.147 ( -1.078 -0.548 -0.439) 1.286 2.335 ( 16.244 9.901 -0.719) 19.037 2.372 ( 5.002 3.168 2.202) 6.317 2.594 ( -0.034 -0.889 -1.409) 1.666 2.729 ( 4.243 0.895 -1.997) 4.774 3.178 ( -10.482 -8.555 -0.469) 13.538 3.894 ( -2.762 1.529 -0.527) 3.201 4.188 ( 0.922 -0.355 0.942) 1.365 4.558 ( -1.200 -2.897 0.605) 3.193 4.684 ( 3.311 5.758 -0.069) 6.642 6.311 ( 1.481 0.122 -1.598) 2.182 6.448 ( -2.785 -4.231 1.578) 5.306 6.956 ( 1.366 2.630 -1.603) 3.369 7.017 ( 0.244 0.175 1.291) 1.325 7.129 ( -0.492 -1.066 0.485) 1.270 13.807 ( -1.487 1.726 0.213) 2.288 13.999 ( 4.900 -0.658 -2.636) 5.602 14.318 ( 0.617 -11.581 4.102) 12.301 15.299 ( -7.041 20.397 1.027) 21.602 17.060 ( 1.413 -3.716 -2.687) 4.798 17.118 ( 0.034 -7.242 0.216) 7.246 ======================= Grid point 13 (9/100) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( -0.720 1.246 0.000) 1.439 1.404 ( -4.675 8.098 0.000) 9.351 1.631 ( 0.067 -0.115 -0.000) 0.133 1.793 ( -0.975 1.689 0.000) 1.951 1.806 ( -0.947 1.640 0.000) 1.893 1.836 ( 0.724 -1.254 0.000) 1.448 2.134 ( -0.002 0.003 -0.000) 0.004 2.427 ( -0.327 0.567 -0.000) 0.655 2.565 ( 0.820 -1.421 0.000) 1.641 2.662 ( 1.191 -2.062 0.000) 2.381 2.761 ( 1.669 -2.892 -0.000) 3.339 2.961 ( -0.129 0.223 -0.000) 0.258 3.878 ( -2.158 3.738 -0.000) 4.316 4.191 ( 0.576 -0.998 0.000) 1.152 4.532 ( 1.013 -1.755 0.000) 2.026 4.747 ( -1.659 2.874 0.000) 3.318 6.339 ( 0.336 -0.581 0.000) 0.671 6.384 ( 1.284 -2.224 -0.000) 2.568 6.984 ( -0.668 1.156 -0.000) 1.335 7.018 ( -0.132 0.229 0.000) 0.265 7.120 ( 0.372 -0.644 0.000) 0.744 13.803 ( -0.934 1.618 0.000) 1.868 14.050 ( 0.553 -0.958 -0.000) 1.106 14.253 ( 6.650 -11.518 -0.000) 13.300 15.345 ( -12.627 21.871 -0.000) 25.255 17.053 ( 6.229 -10.790 -0.000) 12.459 17.078 ( 0.064 -0.110 0.000) 0.127 ======================= Grid point 21 (10/100) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( 6.141 10.637 0.000) 12.282 1.279 ( 7.521 13.027 0.000) 15.042 1.648 ( 4.536 7.856 0.000) 9.072 1.848 ( -2.536 -4.392 0.000) 5.072 1.874 ( -2.936 -5.085 0.000) 5.871 2.005 ( -2.350 -4.070 0.000) 4.699 2.116 ( 1.051 1.820 0.000) 2.101 2.236 ( 7.626 13.209 0.000) 15.252 2.341 ( 2.184 3.783 0.000) 4.368 2.584 ( -0.197 -0.341 0.000) 0.394 2.693 ( 1.110 1.923 0.000) 2.220 3.230 ( -6.232 -10.795 0.000) 12.465 3.936 ( 0.438 0.758 0.000) 0.875 4.173 ( 0.047 0.081 0.000) 0.094 4.552 ( -2.033 -3.521 0.000) 4.066 4.686 ( 4.093 7.090 0.000) 8.187 6.296 ( 0.210 0.363 0.000) 0.420 6.449 ( -2.867 -4.966 0.000) 5.734 6.960 ( 1.808 3.131 0.000) 3.616 7.014 ( 0.236 0.409 0.000) 0.472 7.128 ( -0.777 -1.346 0.000) 1.555 13.874 ( 0.369 0.639 0.000) 0.738 13.894 ( 0.951 1.648 0.000) 1.903 14.256 ( -4.843 -8.388 0.000) 9.685 15.508 ( 9.140 15.832 0.000) 18.281 16.984 ( -5.467 -9.469 0.000) 10.934 17.095 ( -1.163 -2.014 0.000) 2.326 ======================= Grid point 22 (11/100) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( 3.691 6.227 -0.327) 7.246 1.505 ( 4.378 9.139 1.391) 10.228 1.663 ( -5.527 -2.165 -0.542) 5.960 1.774 ( 0.930 -4.237 -0.567) 4.375 1.859 ( -0.547 5.137 -0.759) 5.221 1.913 ( -5.373 2.050 1.359) 5.909 2.107 ( 1.336 -3.345 -0.410) 3.625 2.434 ( 2.262 4.263 1.656) 5.102 2.521 ( 6.452 5.528 -2.652) 8.901 2.578 ( 2.160 -0.324 2.198) 3.098 2.691 ( 0.856 -4.209 -1.565) 4.571 3.008 ( -6.309 -6.870 0.156) 9.328 3.967 ( -1.145 5.081 -0.142) 5.210 4.161 ( 0.384 -2.450 0.203) 2.488 4.498 ( -0.150 -2.498 0.096) 2.504 4.799 ( 0.872 4.687 -0.005) 4.768 6.311 ( 1.467 -0.079 -0.709) 1.631 6.359 ( -1.729 -3.754 0.704) 4.192 7.005 ( 0.140 1.819 -0.657) 1.939 7.022 ( 0.214 0.298 0.533) 0.647 7.107 ( -0.076 -0.922 0.155) 0.938 13.858 ( -2.496 3.116 0.228) 3.999 13.978 ( 6.271 -1.138 -1.370) 6.519 14.100 ( -2.477 -8.536 1.345) 8.990 15.791 ( -4.265 25.387 0.517) 25.748 16.781 ( 2.637 -18.949 -0.763) 19.147 17.077 ( -0.160 -0.340 0.082) 0.385 ======================= Grid point 31 (12/100) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( -0.000 -0.000 0.000) 0.000 1.598 ( -0.000 -0.000 0.000) 0.000 1.670 ( -2.197 -3.805 0.000) 4.394 1.670 ( 2.197 3.805 0.000) 4.394 1.947 ( -0.000 -0.000 0.000) 0.000 2.003 ( -3.184 -5.515 0.000) 6.368 2.003 ( 3.184 5.515 0.000) 6.368 2.531 ( -1.807 -3.130 0.000) 3.614 2.531 ( 1.807 3.130 0.000) 3.614 2.605 ( -1.027 -1.778 0.000) 2.053 2.605 ( 1.027 1.778 0.000) 2.053 2.929 ( -0.000 -0.000 0.000) 0.000 4.080 ( -2.541 -4.401 0.000) 5.082 4.080 ( 2.541 4.401 0.000) 5.082 4.469 ( -0.000 -0.000 0.000) 0.000 4.853 ( -0.000 -0.000 0.000) 0.000 6.312 ( -0.290 -0.502 0.000) 0.580 6.312 ( 0.290 0.502 0.000) 0.580 7.026 ( -0.048 -0.084 0.000) 0.097 7.026 ( 0.048 0.084 0.000) 0.097 7.096 ( -0.000 -0.000 0.000) 0.000 13.936 ( -1.970 -3.412 0.000) 3.940 13.936 ( 1.970 3.412 0.000) 3.940 13.994 ( -0.000 -0.000 0.000) 0.000 16.320 ( -12.191 -21.115 0.000) 24.382 16.320 ( 12.191 21.115 0.000) 24.382 17.074 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 91 (13/100) ======================= q-point: ( 0.00 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.375 ( 0.000 0.000 17.865) 17.865 0.375 ( 0.000 -0.000 17.865) 17.865 0.621 ( 0.000 0.000 29.180) 29.180 1.011 ( 0.000 0.000 11.679) 11.679 2.040 ( 0.000 -0.000 -7.192) 7.192 2.040 ( -0.000 0.000 -7.192) 7.192 2.064 ( 0.000 0.000 1.138) 1.138 2.376 ( 0.000 -0.000 -2.162) 2.162 2.376 ( 0.000 0.000 -2.162) 2.162 2.490 ( 0.000 -0.000 1.437) 1.437 2.490 ( 0.000 -0.000 1.437) 1.437 3.132 ( 0.000 0.000 -0.773) 0.773 3.975 ( 0.000 0.000 -7.764) 7.764 3.975 ( 0.000 0.000 -7.764) 7.764 4.193 ( 0.000 0.000 -2.509) 2.509 6.148 ( 0.000 0.000 1.928) 1.928 6.287 ( 0.000 0.000 1.141) 1.141 6.287 ( 0.000 0.000 1.141) 1.141 6.747 ( 0.000 0.000 2.930) 2.930 6.747 ( 0.000 -0.000 2.930) 2.930 7.208 ( 0.000 0.000 -1.886) 1.886 13.825 ( 0.000 0.000 1.020) 1.020 13.825 ( 0.000 -0.000 1.020) 1.020 14.959 ( 0.000 0.000 -2.482) 2.482 14.959 ( 0.000 -0.000 -2.482) 2.482 16.872 ( 0.000 0.000 -3.994) 3.994 17.133 ( 0.000 0.000 1.082) 1.082 ======================= Grid point 92 (14/100) ======================= q-point: ( 0.11 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( 10.487 6.054 9.285) 15.259 0.526 ( 10.726 6.193 12.483) 17.585 0.984 ( 21.560 12.448 18.433) 30.977 1.115 ( 7.792 4.499 10.316) 13.688 1.989 ( -1.268 -0.732 -4.305) 4.547 2.091 ( 2.007 1.158 -5.110) 5.611 2.132 ( 4.819 2.782 -3.280) 6.459 2.276 ( -4.451 -2.570 -2.783) 5.844 2.320 ( -5.729 -3.308 1.299) 6.741 2.499 ( 0.690 0.398 5.574) 5.631 2.550 ( 2.443 1.410 1.171) 3.054 3.286 ( 5.348 3.088 -17.439) 18.500 3.936 ( -2.343 -1.353 -8.667) 9.080 4.013 ( 2.246 1.297 -7.068) 7.529 4.247 ( 4.241 2.449 -2.408) 5.458 5.351 ( -23.343 -13.477 26.798) 38.009 6.274 ( -0.409 -0.236 0.585) 0.752 6.736 ( -1.513 -0.874 3.438) 3.856 6.748 ( 2.891 1.669 -0.043) 3.338 6.856 ( 10.614 6.128 -6.148) 13.712 7.196 ( -0.888 -0.513 -1.761) 2.038 13.824 ( -0.275 -0.159 1.241) 1.281 13.839 ( 1.554 0.897 0.869) 1.994 14.913 ( -2.019 -1.166 10.164) 10.428 14.966 ( 0.677 0.391 -2.694) 2.805 16.977 ( 2.384 1.376 -19.026) 19.224 17.117 ( -0.743 -0.429 0.535) 1.011 ======================= Grid point 93 (15/100) ======================= q-point: ( 0.22 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( 14.583 8.420 3.149) 17.131 0.817 ( 12.490 7.211 7.342) 16.184 1.337 ( 9.623 5.556 7.629) 13.479 1.528 ( 22.451 12.962 8.191) 27.188 1.965 ( -0.972 -0.561 -3.553) 3.726 2.077 ( -4.480 -2.586 -1.765) 5.465 2.172 ( -6.269 -3.619 1.424) 7.377 2.231 ( 2.097 1.210 -4.280) 4.918 2.256 ( 3.503 2.022 1.466) 4.302 2.488 ( 0.202 0.117 3.107) 3.116 2.596 ( 1.298 0.749 1.079) 1.846 3.302 ( -3.113 -1.797 -16.992) 17.368 3.867 ( -3.211 -1.854 -9.303) 10.015 4.076 ( 2.764 1.596 -6.848) 7.555 4.384 ( 6.786 3.918 -2.421) 8.201 4.991 ( -9.539 -5.507 20.093) 22.914 6.270 ( 0.159 0.092 0.217) 0.284 6.676 ( -3.286 -1.897 3.827) 5.389 6.813 ( 2.888 1.667 0.458) 3.366 7.008 ( 3.521 2.033 -0.363) 4.082 7.171 ( -1.128 -0.651 -1.206) 1.775 13.815 ( -0.408 -0.235 1.422) 1.498 13.897 ( 3.103 1.792 1.033) 3.729 14.849 ( -3.686 -2.128 15.360) 15.939 14.988 ( 0.989 0.571 -2.913) 3.129 16.959 ( -2.188 -1.263 -19.789) 19.950 17.116 ( 0.218 0.126 -2.252) 2.266 ======================= Grid point 94 (16/100) ======================= q-point: ( 0.33 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 10.772 6.219 4.550) 13.245 1.111 ( 13.240 7.644 3.829) 15.761 1.544 ( 7.007 4.046 5.428) 9.743 1.894 ( -0.909 -0.525 -1.350) 1.710 1.933 ( -6.417 -3.705 -1.638) 7.589 2.000 ( -3.705 -2.139 -0.270) 4.287 2.083 ( 13.735 7.930 0.125) 15.861 2.240 ( -2.085 -1.204 8.743) 9.068 2.315 ( 3.652 2.109 -3.215) 5.303 2.587 ( 6.505 3.756 -4.440) 8.725 2.613 ( 0.262 0.151 1.594) 1.623 3.173 ( -7.169 -4.139 -11.292) 14.001 3.790 ( -2.878 -1.662 -9.492) 10.057 4.133 ( 1.765 1.019 -6.805) 7.104 4.551 ( 6.450 3.724 -2.582) 7.882 4.815 ( -5.577 -3.220 16.079) 17.321 6.284 ( 1.073 0.620 0.258) 1.266 6.584 ( -4.155 -2.399 3.926) 6.200 6.880 ( 2.467 1.424 -0.570) 2.905 7.062 ( 1.167 0.674 1.847) 2.287 7.148 ( -0.698 -0.403 0.197) 0.830 13.806 ( -0.271 -0.157 1.455) 1.489 13.983 ( 3.965 2.289 2.098) 5.037 14.729 ( -6.217 -3.589 13.707) 15.473 15.010 ( 0.763 0.440 -3.014) 3.140 16.922 ( -0.439 -0.254 -18.097) 18.104 17.115 ( -0.271 -0.157 -2.570) 2.589 ======================= Grid point 95 (17/100) ======================= q-point: ( 0.44 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( 4.568 2.637 2.349) 5.774 1.383 ( 8.147 4.704 6.959) 11.702 1.664 ( 3.059 1.766 5.717) 6.720 1.804 ( -6.921 -3.996 -2.043) 8.248 1.805 ( -3.167 -1.829 -2.018) 4.177 1.851 ( -2.861 -1.652 -0.416) 3.330 2.176 ( -0.430 -0.248 4.454) 4.482 2.360 ( -0.617 -0.356 -4.214) 4.274 2.504 ( 13.416 7.746 -5.134) 16.320 2.627 ( 1.158 0.668 2.992) 3.278 2.731 ( 5.406 3.121 -2.291) 6.649 2.970 ( -9.124 -5.268 -5.483) 11.877 3.743 ( -0.778 -0.449 -9.187) 9.231 4.153 ( -0.165 -0.095 -6.653) 6.656 4.669 ( 2.805 1.620 -2.693) 4.212 4.717 ( -2.473 -1.428 14.178) 14.463 6.325 ( 2.404 1.388 0.820) 2.895 6.486 ( -3.752 -2.166 3.534) 5.591 6.928 ( 1.476 0.852 -1.278) 2.130 7.075 ( 0.205 0.118 1.652) 1.669 7.132 ( -0.846 -0.488 1.791) 2.040 13.801 ( -0.156 -0.090 1.360) 1.372 14.087 ( 4.627 2.671 4.750) 7.149 14.555 ( -7.914 -4.569 7.536) 11.844 15.023 ( 0.331 0.191 -2.981) 3.005 16.946 ( 2.364 1.365 -15.055) 15.301 17.105 ( -0.482 -0.278 -2.084) 2.157 ======================= Grid point 96 (18/100) ======================= q-point: (-0.44 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( -6.147 -3.549 1.521) 7.259 1.379 ( -9.013 -5.204 5.856) 11.942 1.706 ( -0.474 -0.273 7.416) 7.436 1.719 ( 1.252 0.723 -3.435) 3.727 1.804 ( 2.911 1.681 -2.649) 4.280 1.879 ( 4.750 2.742 0.482) 5.506 2.179 ( 0.177 0.102 4.158) 4.163 2.296 ( -3.674 -2.121 -5.451) 6.907 2.543 ( -9.640 -5.566 -0.845) 11.164 2.656 ( 0.745 0.430 2.893) 3.018 2.795 ( -4.890 -2.823 -3.915) 6.871 2.953 ( 11.942 6.895 -5.566) 14.870 3.759 ( 2.046 1.181 -8.395) 8.721 4.132 ( -1.373 -0.793 -6.957) 7.136 4.672 ( -2.510 -1.449 -2.546) 3.858 4.699 ( 1.034 0.597 13.545) 13.598 6.396 ( 1.430 0.825 3.694) 4.046 6.416 ( -0.068 -0.039 0.666) 0.671 6.948 ( 0.012 0.007 -1.333) 1.333 7.080 ( -0.153 -0.088 3.686) 3.690 7.102 ( -1.116 -0.644 -0.453) 1.365 13.798 ( -0.096 -0.055 1.216) 1.221 14.184 ( 1.479 0.854 10.324) 10.465 14.385 ( -3.867 -2.233 -1.031) 4.583 15.025 ( -0.130 -0.075 -2.860) 2.864 17.023 ( 3.592 2.074 -11.905) 12.607 17.096 ( -0.240 -0.139 -2.408) 2.424 ======================= Grid point 97 (19/100) ======================= q-point: (-0.33 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( -10.260 -5.924 3.223) 12.278 1.085 ( -13.858 -8.001 1.266) 16.052 1.606 ( -7.619 -4.399 8.265) 12.071 1.759 ( -0.190 -0.110 -1.784) 1.798 1.896 ( 3.514 2.029 -5.372) 6.732 2.030 ( 6.658 3.844 1.819) 7.900 2.104 ( -9.133 -5.273 2.676) 10.880 2.238 ( -0.363 -0.210 -3.655) 3.679 2.304 ( -4.424 -2.554 7.408) 8.999 2.650 ( -1.283 -0.741 1.597) 2.178 2.660 ( -6.707 -3.872 -3.258) 8.402 3.212 ( 8.845 5.107 -11.223) 15.175 3.830 ( 3.458 1.997 -7.605) 8.590 4.090 ( -2.125 -1.227 -7.778) 8.156 4.560 ( -6.335 -3.658 -2.242) 7.651 4.770 ( 4.915 2.838 15.037) 16.073 6.358 ( -1.572 -0.908 2.740) 3.286 6.512 ( 4.714 2.722 1.492) 5.644 6.921 ( -2.305 -1.331 -1.007) 2.846 7.037 ( -2.389 -1.379 3.735) 4.643 7.119 ( 1.573 0.908 -1.877) 2.612 13.798 ( 0.104 0.060 1.071) 1.077 14.086 ( -6.687 -3.861 4.614) 8.995 14.455 ( 6.858 3.959 4.334) 9.027 15.016 ( -0.629 -0.363 -2.694) 2.790 17.087 ( 0.745 0.430 -0.525) 1.007 17.108 ( 1.901 1.098 -13.623) 13.799 ======================= Grid point 98 (20/100) ======================= q-point: (-0.22 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( -14.441 -8.338 1.195) 16.718 0.801 ( -11.633 -6.717 6.466) 14.908 1.368 ( -11.097 -6.407 8.892) 15.597 1.512 ( -19.567 -11.297 9.235) 24.408 1.958 ( 1.864 1.076 -8.376) 8.648 1.974 ( 0.498 0.287 -0.685) 0.894 2.186 ( 4.320 2.494 -0.851) 5.060 2.277 ( 0.503 0.290 6.569) 6.595 2.277 ( 3.089 1.784 -0.298) 3.580 2.500 ( -5.377 -3.105 -0.719) 6.251 2.598 ( -2.840 -1.640 0.351) 3.298 3.359 ( 2.851 1.646 -16.304) 16.633 3.911 ( 3.015 1.741 -7.239) 8.033 4.032 ( -2.495 -1.441 -8.330) 8.814 4.393 ( -6.938 -4.006 -2.120) 8.287 4.948 ( 10.339 5.969 19.811) 23.130 6.327 ( -1.035 -0.598 2.172) 2.479 6.622 ( 4.198 2.423 1.975) 5.234 6.844 ( -3.705 -2.139 -0.454) 4.303 6.975 ( -3.077 -1.777 0.690) 3.619 7.160 ( 1.703 0.983 -1.866) 2.711 13.804 ( 0.421 0.243 0.950) 1.067 13.939 ( -5.050 -2.915 1.432) 6.004 14.641 ( 8.097 4.675 9.475) 13.311 14.996 ( -0.997 -0.576 -2.520) 2.771 17.100 ( 0.645 0.372 -0.447) 0.868 17.129 ( -0.923 -0.533 -16.281) 16.315 ======================= Grid point 99 (21/100) ======================= q-point: (-0.11 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( -9.496 -5.483 9.444) 14.472 0.526 ( -10.330 -5.964 11.907) 16.853 0.989 ( -21.736 -12.549 18.965) 31.458 1.120 ( -8.392 -4.845 10.472) 14.267 1.998 ( 1.587 0.916 -8.414) 8.611 2.010 ( 1.842 1.063 -0.953) 2.330 2.150 ( -4.408 -2.545 -3.100) 5.959 2.342 ( 1.466 0.846 -2.483) 3.006 2.359 ( 3.184 1.838 0.114) 3.678 2.457 ( 2.167 1.251 6.922) 7.360 2.521 ( -3.280 -1.894 -0.127) 3.790 3.314 ( -7.236 -4.178 -17.398) 19.300 3.966 ( 1.433 0.827 -7.264) 7.450 3.982 ( -1.361 -0.786 -8.383) 8.529 4.249 ( -4.496 -2.596 -2.322) 5.688 5.336 ( 24.505 14.148 26.929) 39.062 6.305 ( -0.801 -0.462 1.690) 1.926 6.706 ( 2.667 1.540 2.424) 3.919 6.749 ( -5.165 -2.982 -3.441) 6.886 6.852 ( -8.053 -4.650 -2.630) 9.664 7.195 ( 1.070 0.618 -1.861) 2.234 13.816 ( 0.510 0.294 0.910) 1.084 13.850 ( -2.268 -1.310 1.001) 2.804 14.834 ( 7.729 4.462 9.787) 13.245 14.972 ( -0.865 -0.499 -2.418) 2.616 17.037 ( -7.094 -4.096 -18.699) 20.415 17.120 ( 0.838 0.484 0.571) 1.123 ======================= Grid point 101 (22/100) ======================= q-point: ( 0.11 0.11 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( 8.744 13.188 2.941) 16.095 0.752 ( 8.516 13.153 7.972) 17.581 1.286 ( 5.360 11.264 8.613) 15.159 1.375 ( 12.575 21.578 11.575) 27.527 1.958 ( -0.507 -1.947 -4.385) 4.824 2.071 ( 6.609 -2.557 -4.637) 8.468 2.148 ( -4.900 -1.188 -1.482) 5.255 2.238 ( -3.952 -1.985 2.392) 5.029 2.334 ( -1.495 1.220 -0.439) 1.979 2.469 ( 1.636 0.509 2.848) 3.324 2.581 ( 1.510 2.029 1.263) 2.827 3.344 ( -2.514 0.075 -17.782) 17.959 3.913 ( -2.860 -1.269 -8.377) 8.943 4.033 ( 2.703 1.060 -7.469) 8.014 4.347 ( 3.531 6.715 -2.311) 7.931 5.041 ( -5.648 -12.896 21.880) 26.018 6.292 ( -1.656 1.309 1.062) 2.363 6.667 ( -0.404 -4.423 2.629) 5.161 6.819 ( 1.278 4.194 0.899) 4.476 6.963 ( 3.404 3.309 -1.435) 4.960 7.174 ( -0.555 -1.543 -1.658) 2.332 13.837 ( 2.133 -0.096 0.492) 2.191 13.861 ( -1.427 2.905 1.771) 3.690 14.738 ( 0.327 -10.972 11.132) 15.634 15.046 ( 4.135 4.680 -1.709) 6.474 17.035 ( -5.738 1.800 -17.436) 18.444 17.112 ( 0.161 -0.060 -1.918) 1.926 ======================= Grid point 102 (23/100) ======================= q-point: ( 0.22 0.11 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( 10.574 10.362 2.235) 14.973 1.062 ( 9.418 13.746 5.649) 17.595 1.502 ( 5.461 9.711 6.070) 12.687 1.819 ( 12.610 10.269 1.664) 16.347 1.942 ( 1.711 1.466 -1.199) 2.552 1.997 ( -4.752 -5.395 -0.820) 7.236 2.123 ( -6.836 -0.896 1.759) 7.116 2.189 ( 6.361 -0.975 -1.273) 6.560 2.300 ( -1.712 -1.960 3.603) 4.445 2.549 ( 3.085 5.767 -3.434) 7.388 2.612 ( 0.433 0.861 1.918) 2.147 3.242 ( -5.476 -4.402 -13.512) 15.230 3.845 ( -3.466 -0.331 -8.919) 9.575 4.092 ( 2.872 0.119 -7.260) 7.808 4.500 ( 5.029 6.566 -2.568) 8.660 4.858 ( -4.135 -6.334 17.070) 18.671 6.285 ( -0.436 1.063 0.585) 1.289 6.595 ( -1.825 -5.165 3.224) 6.357 6.884 ( 0.891 4.385 0.495) 4.502 7.034 ( 2.382 0.609 1.483) 2.871 7.148 ( -0.468 -1.469 -0.817) 1.745 13.839 ( -2.211 2.329 1.258) 3.450 13.912 ( 4.502 -0.001 1.814) 4.854 14.612 ( 0.090 -13.690 10.981) 17.550 15.181 ( 0.020 12.554 -1.236) 12.615 16.931 ( -4.117 -2.481 -17.540) 18.187 17.108 ( 0.040 -0.989 -1.970) 2.204 ======================= Grid point 103 (24/100) ======================= q-point: ( 0.33 0.11 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.233 ( 8.673 7.686 2.439) 11.843 1.355 ( 6.644 12.983 6.033) 15.783 1.656 ( 1.803 5.410 4.335) 7.163 1.814 ( -3.998 -5.399 -2.415) 7.139 1.861 ( -2.715 -2.281 0.198) 3.552 1.960 ( -8.700 -1.620 1.018) 8.908 2.166 ( 1.917 -1.382 2.216) 3.239 2.316 ( 9.632 5.611 -0.780) 11.175 2.339 ( 6.581 2.780 -3.281) 7.861 2.626 ( 0.606 1.295 2.943) 3.272 2.661 ( 4.225 2.092 -3.736) 6.016 3.068 ( -7.667 -5.866 -7.932) 12.495 3.793 ( -2.975 2.099 -9.106) 9.807 4.129 ( 1.725 -1.359 -7.151) 7.481 4.632 ( 2.980 2.501 -1.129) 4.051 4.756 ( -2.252 -0.878 13.221) 13.440 6.302 ( 1.243 0.902 0.737) 1.704 6.502 ( -2.318 -4.973 3.456) 6.485 6.937 ( 0.257 3.522 -0.577) 3.578 7.066 ( 0.950 -0.105 2.005) 2.221 7.129 ( -0.051 -1.302 0.886) 1.576 13.825 ( -1.680 1.811 1.454) 2.867 14.007 ( 5.809 0.253 2.954) 6.522 14.458 ( -0.429 -14.967 9.039) 17.490 15.284 ( -7.599 19.328 -2.272) 20.892 16.864 ( 2.340 -6.355 -16.664) 17.987 17.095 ( 0.016 -1.445 -1.053) 1.789 ======================= Grid point 104 (25/100) ======================= q-point: ( 0.44 0.11 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( -1.529 5.095 1.719) 5.590 1.473 ( -6.279 1.494 6.808) 9.381 1.687 ( 3.217 -0.094 4.500) 5.532 1.747 ( -2.041 2.008 -3.054) 4.186 1.830 ( 1.246 -0.750 -0.495) 1.536 1.834 ( -3.303 3.908 1.642) 5.374 2.170 ( 0.938 -0.631 3.308) 3.496 2.331 ( -2.634 -2.095 -5.544) 6.486 2.556 ( 5.173 -1.721 -5.872) 8.013 2.638 ( -0.884 -1.372 2.515) 2.998 2.807 ( 8.088 2.625 1.716) 8.675 2.868 ( -5.183 -2.482 -6.604) 8.755 3.785 ( -1.621 4.128 -8.751) 9.810 4.127 ( 0.330 -2.197 -7.154) 7.491 4.649 ( 0.844 -2.102 6.476) 6.860 4.751 ( -2.094 3.213 4.513) 5.922 6.353 ( 3.296 1.191 1.416) 3.780 6.417 ( -1.668 -3.976 2.990) 5.247 6.967 ( -0.487 2.504 -1.009) 2.743 7.076 ( 0.459 0.104 1.762) 1.824 7.108 ( -0.758 -1.662 1.684) 2.484 13.817 ( -1.154 1.645 1.384) 2.440 14.128 ( 6.186 1.439 6.294) 8.942 14.291 ( -0.392 -14.529 4.398) 15.185 15.301 ( -13.149 20.055 -4.047) 24.321 16.889 ( 8.183 -7.558 -14.216) 18.061 17.082 ( 0.125 -1.165 -0.506) 1.276 ======================= Grid point 106 (26/100) ======================= q-point: (-0.44 0.11 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( -12.907 -3.105 2.127) 13.444 1.278 ( -12.418 0.143 2.846) 12.741 1.714 ( -4.767 0.619 7.068) 8.547 1.763 ( 0.996 2.686 -2.868) 4.054 1.850 ( 2.924 2.833 -0.641) 4.121 1.950 ( 6.330 3.525 1.334) 7.367 2.180 ( -0.429 -0.008 2.544) 2.580 2.241 ( -2.978 -2.937 -5.900) 7.232 2.397 ( -10.907 -7.162 3.304) 13.460 2.647 ( 0.711 -0.882 2.006) 2.303 2.718 ( -3.840 -4.197 -3.224) 6.539 3.076 ( 10.757 4.132 -8.088) 14.078 3.816 ( 0.636 3.359 -7.966) 8.668 4.102 ( -0.726 -1.723 -7.769) 7.991 4.633 ( -2.804 -1.453 -0.110) 3.160 4.736 ( 0.069 1.962 11.686) 11.849 6.359 ( -0.917 -2.767 2.560) 3.879 6.446 ( 5.026 1.697 1.682) 5.565 6.965 ( -2.212 1.375 -0.812) 2.728 7.059 ( -1.815 -1.670 4.300) 4.957 7.100 ( 1.259 0.460 -1.550) 2.049 13.818 ( -0.937 2.041 1.216) 2.554 14.102 ( -3.283 -9.002 5.632) 11.115 14.309 ( 9.743 -0.153 4.456) 10.715 15.240 ( -13.281 14.946 -4.452) 20.484 16.977 ( 8.878 -6.848 -13.367) 17.447 17.079 ( 0.459 -0.164 -0.266) 0.555 ======================= Grid point 107 (27/100) ======================= q-point: (-0.33 0.11 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( -15.117 -3.479 1.247) 15.562 1.029 ( -15.506 1.086 4.422) 16.160 1.536 ( -11.881 -2.560 7.647) 14.359 1.756 ( -10.356 0.439 0.808) 10.396 1.936 ( 0.076 1.003 -3.020) 3.183 2.012 ( -0.559 -1.186 1.083) 1.700 2.099 ( 1.256 2.050 -1.496) 2.832 2.223 ( 2.328 -3.166 2.020) 4.419 2.279 ( 1.621 1.416 3.800) 4.368 2.584 ( -6.696 -2.918 -2.927) 7.869 2.625 ( -1.502 -1.232 1.667) 2.560 3.270 ( 7.605 0.394 -13.269) 15.299 3.870 ( 2.532 0.938 -7.629) 8.093 4.066 ( -1.953 -0.415 -8.104) 8.346 4.505 ( -8.082 -1.491 -2.381) 8.557 4.831 ( 7.048 2.596 16.627) 18.245 6.321 ( -0.460 -2.222 1.779) 2.883 6.561 ( 5.208 2.042 2.142) 5.990 6.908 ( -4.340 -0.432 0.179) 4.365 7.013 ( -2.106 -0.315 2.107) 2.996 7.136 ( 1.822 0.733 -1.550) 2.502 13.826 ( -0.884 2.688 0.967) 2.990 13.958 ( -3.021 -6.782 2.439) 7.815 14.510 ( 10.347 3.048 8.694) 13.854 15.146 ( -10.108 7.898 -3.333) 13.254 17.037 ( 5.038 -6.171 -13.104) 15.336 17.099 ( 1.284 0.336 -2.567) 2.889 ======================= Grid point 112 (28/100) ======================= q-point: ( 0.22 0.22 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( 6.254 11.730 1.954) 13.436 1.334 ( 9.886 11.468 4.524) 15.802 1.701 ( 1.642 7.061 4.331) 8.444 1.813 ( -0.394 -3.479 -2.611) 4.367 1.885 ( -2.273 -3.281 1.345) 4.212 2.023 ( 1.450 -3.857 1.830) 4.508 2.139 ( -3.896 0.815 1.360) 4.206 2.233 ( 6.365 4.688 -4.039) 8.877 2.296 ( 2.042 6.613 1.943) 7.188 2.631 ( -0.156 0.712 2.104) 2.227 2.651 ( -0.035 3.235 -2.909) 4.351 3.114 ( -4.998 -7.786 -8.973) 12.888 3.852 ( -0.377 1.064 -8.196) 8.274 4.087 ( 0.756 -0.560 -8.109) 8.164 4.617 ( 1.702 2.926 -0.336) 3.402 4.766 ( 0.198 -0.928 12.491) 12.527 6.310 ( -1.004 1.296 1.356) 2.127 6.479 ( -1.544 -5.609 2.765) 6.441 6.974 ( 0.681 3.746 -0.027) 3.808 7.042 ( 1.127 0.425 2.728) 2.982 7.114 ( -0.056 -1.653 -0.392) 1.700 13.877 ( 2.063 0.127 0.743) 2.196 13.938 ( -1.973 3.716 3.421) 5.423 14.350 ( -2.445 -11.074 8.642) 14.258 15.460 ( 10.444 13.634 -4.433) 17.737 16.830 ( -8.766 -7.290 -14.462) 18.416 17.083 ( -0.144 -1.045 -0.673) 1.251 ======================= Grid point 113 (29/100) ======================= q-point: ( 0.33 0.22 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( 4.818 8.792 3.154) 10.510 1.590 ( 5.615 7.175 7.332) 11.695 1.665 ( -6.634 -3.000 0.378) 7.291 1.744 ( 0.803 -3.303 -2.296) 4.102 1.871 ( -4.125 3.871 1.258) 5.795 1.963 ( -3.518 3.159 3.770) 6.047 2.116 ( 2.164 -3.645 1.132) 4.387 2.339 ( 2.076 1.056 -6.253) 6.673 2.438 ( 4.110 1.411 -5.516) 7.022 2.649 ( -1.056 0.740 2.315) 2.650 2.692 ( 6.109 1.969 1.151) 6.521 2.934 ( -6.012 -6.577 -5.517) 10.481 3.875 ( -1.466 5.287 -8.658) 10.250 4.080 ( 1.007 -3.338 -8.024) 8.749 4.618 ( -0.006 -2.006 7.596) 7.856 4.809 ( 0.275 3.808 3.524) 5.196 6.319 ( 1.093 0.817 1.567) 2.077 6.399 ( -1.289 -4.372 3.042) 5.480 7.009 ( -0.652 3.003 -0.851) 3.188 7.063 ( 1.007 -0.031 2.163) 2.386 7.097 ( -0.086 -1.644 1.503) 2.230 13.877 ( -2.556 3.108 1.512) 4.299 14.002 ( 6.133 -0.763 2.989) 6.865 14.196 ( -2.428 -9.424 8.178) 12.712 15.733 ( -4.235 22.962 -5.836) 24.067 16.630 ( 2.657 -15.923 -13.147) 20.820 17.072 ( -0.051 -0.629 -0.564) 0.846 ======================= Grid point 114 (30/100) ======================= q-point: (-0.56 0.22 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.431 ( -10.211 -1.897 4.301) 11.241 1.509 ( -8.070 4.828 1.916) 9.597 1.691 ( 4.579 0.395 1.993) 5.009 1.774 ( 1.678 -2.762 -0.384) 3.254 1.881 ( 1.795 6.443 0.729) 6.728 1.942 ( -4.415 4.300 5.318) 8.140 2.126 ( 3.055 -3.665 0.785) 4.835 2.302 ( -4.392 0.310 -7.352) 8.570 2.473 ( -1.612 -4.542 -4.341) 6.486 2.630 ( -0.803 1.156 3.041) 3.351 2.724 ( -2.735 -5.185 0.419) 5.877 2.928 ( 8.987 2.605 -5.599) 10.904 3.881 ( -3.320 3.679 -8.371) 9.728 4.073 ( 1.791 -2.257 -8.235) 8.724 4.616 ( 1.516 -0.853 7.725) 7.919 4.808 ( -3.605 1.736 3.300) 5.187 6.342 ( -0.515 -2.622 1.986) 3.329 6.377 ( 3.717 1.003 2.631) 4.663 7.017 ( -1.417 1.859 -1.050) 2.562 7.068 ( -1.107 -1.794 3.390) 3.992 7.083 ( 1.084 0.452 0.411) 1.245 13.871 ( -1.823 3.434 1.461) 4.154 14.040 ( -0.578 -8.876 2.975) 9.379 14.157 ( 7.030 1.449 7.975) 10.729 15.713 ( -19.290 15.769 -6.758) 25.815 16.659 ( 15.006 -11.491 -11.992) 22.384 17.070 ( 0.315 -0.114 -0.573) 0.664 ======================= Grid point 122 (31/100) ======================= q-point: ( 0.33 0.33 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 145 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( -0.000 -0.000 7.946) 7.946 1.634 ( -0.000 -0.000 5.097) 5.097 1.652 ( -1.787 -3.573 -1.768) 4.368 1.652 ( 1.787 3.573 -1.768) 4.368 2.002 ( -3.115 -6.230 -0.382) 6.976 2.002 ( 3.115 6.230 -0.382) 6.976 2.021 ( -0.000 -0.000 6.880) 6.880 2.392 ( -1.919 -3.837 -7.805) 8.906 2.392 ( 1.919 3.837 -7.805) 8.906 2.696 ( -1.253 -2.506 4.055) 4.929 2.696 ( 1.253 2.506 4.055) 4.929 2.843 ( 0.000 0.000 -6.995) 6.995 3.990 ( -2.302 -4.603 -8.529) 9.961 3.990 ( 2.302 4.603 -8.529) 9.961 4.594 ( -0.000 -0.000 8.973) 8.973 4.855 ( -0.000 -0.000 1.860) 1.860 6.339 ( -0.509 -1.018 2.471) 2.720 6.339 ( 0.509 1.018 2.471) 2.720 7.048 ( 0.000 -0.000 -4.573) 4.573 7.068 ( -0.277 -0.554 3.766) 3.817 7.068 ( 0.277 0.554 3.766) 3.817 13.953 ( -1.817 -3.635 1.558) 4.352 13.953 ( 1.817 3.635 1.558) 4.352 14.097 ( -0.000 -0.000 9.480) 9.480 16.218 ( -10.186 -20.373 -9.465) 24.666 16.218 ( 10.186 20.373 -9.465) 24.666 17.066 ( -0.000 -0.000 -0.685) 0.685 ======================= Grid point 182 (32/100) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( 0.000 0.000 17.614) 17.614 0.744 ( 0.000 -0.000 17.614) 17.614 1.204 ( 0.000 0.000 26.356) 26.356 1.310 ( 0.000 0.000 15.778) 15.778 1.880 ( 0.000 -0.000 -6.936) 6.936 1.880 ( 0.000 0.000 -6.936) 6.936 2.099 ( 0.000 0.000 2.240) 2.240 2.319 ( 0.000 0.000 -3.394) 3.394 2.319 ( 0.000 0.000 -3.394) 3.394 2.500 ( -0.000 0.000 -0.597) 0.597 2.500 ( 0.000 0.000 -0.597) 0.597 3.101 ( 0.000 0.000 -2.368) 2.368 3.739 ( 0.000 -0.000 -14.560) 14.560 3.739 ( 0.000 -0.000 -14.560) 14.560 4.118 ( 0.000 0.000 -4.511) 4.511 6.212 ( 0.000 0.000 4.197) 4.197 6.321 ( 0.000 0.000 1.929) 1.929 6.321 ( 0.000 0.000 1.929) 1.929 6.825 ( 0.000 0.000 4.316) 4.316 6.825 ( 0.000 0.000 4.316) 4.316 7.146 ( 0.000 0.000 -4.168) 4.168 13.856 ( 0.000 0.000 1.855) 1.855 13.856 ( 0.000 0.000 1.855) 1.855 14.888 ( 0.000 0.000 -4.209) 4.209 14.888 ( 0.000 0.000 -4.209) 4.209 16.775 ( 0.000 0.000 -4.915) 4.915 17.148 ( 0.000 0.000 0.263) 0.263 ======================= Grid point 183 (33/100) ======================= q-point: ( 0.11 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( 1.838 1.061 15.917) 16.058 0.828 ( 6.013 3.472 15.675) 17.144 1.385 ( 5.661 3.268 14.446) 15.856 1.399 ( 13.118 7.574 20.233) 25.275 1.851 ( 0.167 0.096 -7.259) 7.261 1.965 ( 4.007 2.313 -5.426) 7.130 2.116 ( 2.863 1.653 1.424) 3.600 2.214 ( -4.673 -2.698 -3.388) 6.372 2.318 ( -4.404 -2.543 -0.939) 5.172 2.556 ( 2.319 1.339 -0.730) 2.775 2.564 ( 5.936 3.427 0.003) 6.855 3.063 ( -3.192 -1.843 -6.319) 7.316 3.684 ( -3.024 -1.746 -15.180) 15.577 3.791 ( 2.667 1.540 -13.868) 14.206 4.173 ( 4.314 2.491 -4.496) 6.711 5.746 ( -18.933 -10.931 13.687) 25.793 6.301 ( -0.643 -0.371 1.866) 2.008 6.696 ( 10.930 6.311 -2.871) 12.943 6.820 ( -1.296 -0.749 4.356) 4.606 6.855 ( 4.131 2.385 3.356) 5.832 7.141 ( -0.246 -0.142 -3.520) 3.531 13.859 ( -0.061 -0.035 2.053) 2.055 13.871 ( 1.768 1.021 2.087) 2.920 14.890 ( 0.430 0.248 -4.437) 4.465 14.992 ( 6.854 3.957 -1.186) 8.003 16.690 ( -6.886 -3.975 -9.475) 12.369 17.128 ( -1.247 -0.720 0.324) 1.476 ======================= Grid point 184 (34/100) ======================= q-point: ( 0.22 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( 10.592 6.115 8.047) 14.640 1.011 ( 8.577 4.952 10.762) 14.625 1.545 ( 6.859 3.960 11.233) 13.745 1.740 ( 13.685 7.901 10.955) 19.229 1.865 ( 1.136 0.656 -5.278) 5.439 2.018 ( -2.707 -1.563 -3.146) 4.435 2.154 ( 2.677 1.545 -2.335) 3.874 2.178 ( -6.294 -3.634 -0.528) 7.287 2.256 ( 7.815 4.512 0.846) 9.064 2.603 ( 1.492 0.861 -0.744) 1.876 2.628 ( -2.132 -1.231 7.356) 7.757 2.984 ( -2.140 -1.236 -13.152) 13.382 3.601 ( -3.655 -2.110 -15.792) 16.346 3.857 ( 2.665 1.538 -13.647) 13.990 4.311 ( 6.709 3.873 -4.501) 8.959 5.388 ( -11.071 -6.392 17.209) 21.437 6.293 ( 0.127 0.073 1.868) 1.874 6.765 ( -3.185 -1.839 4.377) 5.717 6.814 ( 1.979 1.143 -1.416) 2.689 7.007 ( 5.624 3.247 1.010) 6.572 7.144 ( 0.735 0.424 -1.153) 1.432 13.854 ( -0.273 -0.158 2.289) 2.311 13.941 ( 3.894 2.248 2.868) 5.333 14.906 ( 0.782 0.452 -4.759) 4.844 15.115 ( 1.599 0.923 8.592) 8.788 16.506 ( -6.547 -3.780 -19.966) 21.349 17.103 ( -0.758 -0.437 -0.196) 0.896 ======================= Grid point 185 (35/100) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( 13.586 7.844 3.303) 16.031 1.216 ( 7.862 4.539 6.030) 10.898 1.695 ( 5.378 3.105 8.024) 10.146 1.841 ( -1.455 -0.840 -3.687) 4.052 1.890 ( -6.125 -3.536 -2.118) 7.383 1.996 ( -5.541 -3.199 -0.158) 6.401 2.099 ( 10.410 6.010 2.116) 12.205 2.272 ( 4.774 2.756 0.507) 5.536 2.423 ( 0.479 0.276 6.593) 6.616 2.542 ( 1.865 1.077 1.462) 2.602 2.630 ( 0.991 0.572 -0.419) 1.219 2.953 ( -1.468 -0.847 -8.874) 9.034 3.517 ( -3.022 -1.745 -16.288) 16.657 3.911 ( 1.560 0.901 -13.967) 14.083 4.474 ( 6.275 3.623 -4.646) 8.607 5.184 ( -6.254 -3.611 17.998) 19.393 6.311 ( 1.367 0.789 2.074) 2.607 6.672 ( -4.283 -2.473 4.297) 6.552 6.847 ( 0.940 0.543 -3.780) 3.933 7.085 ( 1.340 0.774 1.807) 2.379 7.182 ( 2.008 1.159 2.482) 3.397 13.847 ( -0.280 -0.162 2.398) 2.420 14.055 ( 5.554 3.206 4.308) 7.726 14.924 ( 0.696 0.402 -4.974) 5.038 15.028 ( -8.537 -4.929 14.152) 17.247 16.434 ( 0.839 0.484 -26.007) 26.025 17.088 ( -0.564 -0.326 -0.877) 1.092 ======================= Grid point 186 (36/100) ======================= q-point: ( 0.44 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( 2.792 1.612 2.582) 4.131 1.507 ( 12.189 7.037 3.247) 14.444 1.731 ( -9.490 -5.479 -3.663) 11.554 1.746 ( -3.438 -1.985 -2.920) 4.927 1.822 ( 3.654 2.109 8.268) 9.282 1.841 ( -3.397 -1.961 -0.794) 4.002 2.311 ( 1.353 0.781 7.745) 7.901 2.323 ( -1.118 -0.646 1.567) 2.031 2.386 ( 4.984 2.877 -4.745) 7.459 2.663 ( 1.654 0.955 0.303) 1.933 2.689 ( 5.231 3.020 -1.325) 6.184 2.891 ( -3.202 -1.848 -1.855) 4.136 3.472 ( -0.351 -0.203 -16.368) 16.373 3.927 ( -0.237 -0.137 -14.310) 14.313 4.589 ( 2.752 1.589 -4.821) 5.774 5.075 ( -2.782 -1.606 18.538) 18.814 6.362 ( 2.839 1.639 2.392) 4.058 6.568 ( -4.080 -2.356 4.144) 6.275 6.866 ( 0.747 0.431 -5.590) 5.657 7.098 ( -0.034 -0.020 2.685) 2.686 7.214 ( 0.361 0.209 4.372) 4.392 13.841 ( -0.254 -0.147 2.360) 2.378 14.210 ( 7.252 4.187 6.176) 10.405 14.751 ( -13.234 -7.641 10.997) 18.827 14.937 ( 0.389 0.225 -5.009) 5.029 16.516 ( 4.979 2.875 -24.251) 24.923 17.076 ( -0.418 -0.241 -1.209) 1.301 ======================= Grid point 187 (37/100) ======================= q-point: (-0.44 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( -5.021 -2.899 2.672) 6.384 1.434 ( -13.527 -7.810 -1.123) 15.660 1.711 ( 3.551 2.050 2.570) 4.839 1.712 ( 0.590 0.341 -5.074) 5.119 1.881 ( 6.977 4.028 -0.481) 8.070 1.898 ( 1.323 0.764 9.817) 9.935 2.244 ( -3.940 -2.275 1.007) 4.659 2.291 ( -1.613 -0.931 5.217) 5.539 2.509 ( 1.944 1.122 -2.664) 3.483 2.675 ( -5.458 -3.151 -3.057) 7.004 2.686 ( -0.150 -0.087 -0.015) 0.174 2.892 ( 3.347 1.933 -1.534) 4.158 3.506 ( 2.948 1.702 -15.472) 15.842 3.903 ( -1.650 -0.953 -14.467) 14.592 4.594 ( -2.316 -1.337 -4.795) 5.490 5.054 ( 1.138 0.657 18.683) 18.729 6.433 ( 1.590 0.918 1.443) 2.335 6.497 ( -0.314 -0.182 5.107) 5.120 6.882 ( 0.402 0.232 -5.833) 5.852 7.089 ( -0.619 -0.357 2.175) 2.289 7.198 ( -1.606 -0.927 5.035) 5.366 13.835 ( -0.216 -0.125 2.251) 2.265 14.380 ( 0.143 0.082 1.745) 1.753 14.460 ( -3.538 -2.042 13.844) 14.434 14.942 ( 0.005 0.003 -4.904) 4.904 16.635 ( 4.259 2.459 -22.774) 23.299 17.071 ( 0.079 0.046 -1.014) 1.018 ======================= Grid point 188 (38/100) ======================= q-point: (-0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( -12.706 -7.336 2.338) 14.857 1.161 ( -7.692 -4.441 5.287) 10.336 1.740 ( 1.281 0.739 -7.467) 7.612 1.773 ( 2.342 1.352 1.655) 3.170 1.822 ( -7.440 -4.295 11.252) 14.156 2.061 ( 6.309 3.643 0.906) 7.342 2.184 ( -8.278 -4.779 4.086) 10.395 2.214 ( 1.747 1.009 1.059) 2.279 2.449 ( -5.199 -3.002 5.055) 7.848 2.572 ( -2.437 -1.407 -2.572) 3.812 2.653 ( -2.421 -1.398 -1.328) 3.095 2.984 ( 3.689 2.130 -9.322) 10.249 3.596 ( 4.073 2.351 -14.391) 15.140 3.852 ( -2.467 -1.424 -14.581) 14.857 4.487 ( -6.134 -3.541 -4.606) 8.449 5.137 ( 5.908 3.411 18.447) 19.668 6.406 ( -1.755 -1.013 1.854) 2.747 6.579 ( 4.772 2.755 4.560) 7.152 6.873 ( -1.428 -0.824 -4.138) 4.455 7.074 ( -0.670 -0.387 0.231) 0.808 7.145 ( -2.425 -1.400 4.265) 5.102 13.832 ( -0.021 -0.012 2.120) 2.120 14.156 ( -9.246 -5.338 2.657) 11.002 14.651 ( 9.727 5.616 12.416) 16.742 14.937 ( -0.444 -0.256 -4.705) 4.733 16.704 ( 1.392 0.804 -22.741) 22.798 17.081 ( 0.781 0.451 -0.497) 1.029 ======================= Grid point 189 (39/100) ======================= q-point: (-0.22 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( -8.363 -4.829 9.975) 13.884 0.970 ( -7.800 -4.503 9.221) 12.889 1.596 ( -9.728 -5.616 11.299) 15.932 1.742 ( -9.212 -5.319 10.664) 15.062 1.777 ( 1.512 0.873 -6.773) 6.994 1.978 ( -3.234 -1.867 1.100) 3.893 2.159 ( 0.423 0.244 -1.389) 1.472 2.284 ( 3.291 1.900 0.809) 3.885 2.313 ( -4.614 -2.664 -1.834) 5.635 2.552 ( 0.363 0.209 4.699) 4.717 2.579 ( -3.521 -2.033 -2.335) 4.689 3.054 ( 1.996 1.152 -12.079) 12.297 3.686 ( 3.175 1.833 -13.939) 14.413 3.788 ( -2.682 -1.549 -14.678) 15.002 4.323 ( -6.963 -4.020 -4.509) 9.218 5.350 ( 12.046 6.955 17.677) 22.493 6.370 ( -1.215 -0.702 1.921) 2.379 6.692 ( 4.326 2.498 4.385) 6.647 6.808 ( -3.958 -2.285 -2.403) 5.163 7.019 ( -4.314 -2.491 2.298) 5.486 7.119 ( 0.449 0.259 -1.434) 1.525 13.835 ( 0.309 0.178 1.964) 1.996 13.977 ( -5.547 -3.202 2.345) 6.821 14.860 ( 6.666 3.848 9.337) 12.101 14.921 ( -0.812 -0.469 -4.446) 4.544 16.714 ( 0.009 0.005 -20.009) 20.009 17.104 ( 1.026 0.592 -0.048) 1.186 ======================= Grid point 190 (40/100) ======================= q-point: (-0.11 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( -0.992 -0.573 17.835) 17.872 0.805 ( -5.233 -3.021 14.189) 15.422 1.392 ( -6.495 -3.750 14.412) 16.247 1.411 ( -14.131 -8.158 20.306) 26.049 1.819 ( 2.062 1.191 -7.378) 7.752 1.968 ( -1.958 -1.131 -3.695) 4.332 2.088 ( -1.752 -1.011 -1.014) 2.262 2.283 ( 0.174 0.100 -2.787) 2.795 2.350 ( 1.512 0.873 -0.990) 2.008 2.499 ( -2.443 -1.410 -2.082) 3.506 2.551 ( -1.146 -0.662 1.674) 2.134 3.085 ( 0.895 0.517 -6.885) 6.962 3.737 ( -1.203 -0.695 -14.778) 14.843 3.741 ( 1.204 0.695 -14.058) 14.126 4.177 ( -4.637 -2.677 -4.522) 7.008 5.733 ( 19.703 11.375 13.737) 26.576 6.344 ( -1.006 -0.581 1.947) 2.267 6.658 ( -9.992 -5.769 -2.853) 11.886 6.780 ( 2.848 1.644 4.321) 5.430 6.895 ( -4.913 -2.837 3.588) 6.713 7.137 ( 0.714 0.412 -3.639) 3.731 13.845 ( 0.489 0.282 1.836) 1.921 13.884 ( -2.283 -1.318 2.174) 3.417 14.901 ( -0.788 -0.455 -4.229) 4.326 14.931 ( -1.022 -0.590 0.115) 1.186 16.734 ( 1.948 1.125 -10.667) 10.902 17.130 ( 1.108 0.640 0.263) 1.306 ======================= Grid point 192 (41/100) ======================= q-point: ( 0.11 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( 4.882 6.782 11.321) 14.071 0.957 ( 6.709 8.398 11.177) 15.507 1.512 ( 3.259 8.577 11.775) 14.928 1.659 ( 7.311 14.090 14.164) 21.274 1.827 ( 2.615 -0.931 -6.206) 6.799 2.014 ( 4.927 -0.310 -1.426) 5.139 2.099 ( -3.769 0.016 -2.654) 4.610 2.240 ( -3.193 -0.126 -0.832) 3.302 2.304 ( -1.733 3.967 -0.952) 4.432 2.547 ( 2.168 -1.714 0.844) 2.890 2.617 ( 3.518 1.486 2.841) 4.760 3.034 ( -3.724 -1.102 -11.631) 12.262 3.664 ( -4.131 -0.644 -15.102) 15.670 3.807 ( 3.445 0.447 -13.824) 14.254 4.274 ( 3.429 6.733 -4.519) 8.805 5.450 ( -6.650 -14.081 16.940) 23.010 6.324 ( -2.287 1.699 1.910) 3.430 6.740 ( 0.019 -4.290 3.890) 5.791 6.808 ( 3.616 3.522 -1.746) 5.341 6.975 ( 2.336 6.033 2.325) 6.875 7.131 ( 0.430 -0.719 -2.236) 2.388 13.861 ( 1.511 0.071 1.728) 2.297 13.911 ( -0.019 3.152 2.872) 4.265 14.877 ( -0.465 -2.965 0.012) 3.001 15.036 ( 7.840 0.541 1.633) 8.027 16.633 ( -8.369 -0.922 -17.338) 19.275 17.109 ( -0.666 -0.976 0.053) 1.183 ======================= Grid point 193 (42/100) ======================= q-point: ( 0.22 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( 10.153 8.311 5.045) 14.057 1.192 ( 7.543 11.127 6.603) 14.977 1.658 ( 3.653 6.186 7.188) 10.163 1.820 ( 1.674 -1.458 -1.855) 2.892 1.962 ( 2.113 1.103 -0.064) 2.384 1.986 ( -0.220 5.452 3.666) 6.574 2.126 ( -6.739 -0.082 -0.706) 6.777 2.148 ( 8.643 0.209 0.065) 8.646 2.394 ( 2.654 2.917 2.075) 4.456 2.537 ( -0.193 -1.932 3.074) 3.635 2.650 ( -0.499 1.562 2.048) 2.624 2.969 ( -1.883 -0.916 -11.957) 12.139 3.582 ( -4.285 0.188 -15.763) 16.336 3.867 ( 2.995 -0.448 -13.842) 14.170 4.424 ( 4.896 6.385 -4.638) 9.287 5.234 ( -5.012 -7.285 17.830) 19.903 6.314 ( -0.613 1.558 2.064) 2.658 6.676 ( -1.350 -5.418 4.215) 6.996 6.864 ( -0.064 2.520 -3.422) 4.250 7.071 ( 2.112 2.713 2.563) 4.288 7.147 ( 2.083 -0.025 0.925) 2.280 13.873 ( -1.193 1.744 2.018) 2.922 13.975 ( 4.557 1.300 3.800) 6.075 14.810 ( -0.024 -9.615 5.629) 11.142 15.172 ( 2.321 5.975 1.617) 6.610 16.473 ( -6.650 -0.650 -23.576) 24.504 17.090 ( -0.423 -0.872 -0.543) 1.111 ======================= Grid point 194 (43/100) ======================= q-point: ( 0.33 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( 8.506 6.126 2.932) 10.885 1.452 ( 7.062 12.994 2.299) 14.967 1.745 ( -2.157 -2.793 -2.247) 4.184 1.771 ( 0.314 -1.866 4.216) 4.621 1.873 ( -3.252 2.827 0.975) 4.418 1.954 ( -9.681 -0.589 -1.197) 9.772 2.219 ( 7.559 3.059 2.440) 8.512 2.283 ( 5.068 -1.058 0.702) 5.225 2.372 ( -1.234 -2.022 4.902) 5.444 2.605 ( 5.562 2.571 -1.144) 6.234 2.667 ( 0.342 2.384 0.656) 2.496 2.920 ( -2.403 -2.345 -5.377) 6.339 3.526 ( -3.257 2.650 -16.078) 16.617 3.900 ( 1.815 -1.841 -14.208) 14.441 4.561 ( 3.475 4.149 -4.760) 7.207 5.107 ( -3.098 -3.209 18.175) 18.714 6.337 ( 1.403 1.550 2.442) 3.215 6.585 ( -2.288 -5.156 4.292) 7.088 6.879 ( -0.491 1.795 -5.728) 6.023 7.106 ( -0.023 1.236 3.221) 3.450 7.191 ( 2.046 -0.195 3.782) 4.304 13.865 ( -1.552 1.803 2.361) 3.351 14.094 ( 7.362 0.449 4.760) 8.778 14.668 ( -1.857 -14.144 9.910) 17.369 15.223 ( -8.407 14.376 -2.728) 16.876 16.420 ( 3.218 -3.196 -24.383) 24.801 17.074 ( -0.226 -0.915 -0.982) 1.361 ======================= Grid point 195 (44/100) ======================= q-point: ( 0.44 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( -2.107 4.535 1.230) 5.150 1.565 ( -8.805 -6.531 -0.697) 10.985 1.681 ( 2.292 6.543 -1.065) 7.014 1.774 ( 0.271 -0.725 1.716) 1.882 1.812 ( -1.903 3.960 -0.995) 4.505 1.915 ( 1.374 5.728 6.596) 8.843 2.242 ( 0.333 -4.861 2.815) 5.627 2.308 ( -2.914 -2.505 3.905) 5.478 2.430 ( 6.897 0.723 -3.962) 7.987 2.673 ( 0.325 -1.286 0.547) 1.435 2.733 ( -0.053 1.756 -3.752) 4.143 2.848 ( 0.702 -1.886 0.721) 2.137 3.525 ( -1.208 4.751 -15.696) 16.444 3.895 ( 0.413 -2.745 -14.476) 14.740 4.618 ( -0.381 1.029 -4.670) 4.797 5.054 ( -0.740 -0.269 18.257) 18.274 6.395 ( 2.994 1.335 2.481) 4.112 6.498 ( -1.595 -3.682 4.490) 6.022 6.889 ( -0.115 1.344 -6.727) 6.861 7.108 ( -0.913 0.973 3.415) 3.667 7.203 ( -0.098 -1.127 4.906) 5.035 13.858 ( -1.335 1.768 2.395) 3.263 14.239 ( 8.611 -2.764 4.004) 9.890 14.473 ( -3.647 -9.893 12.360) 16.246 15.187 ( -12.673 16.359 -6.517) 21.695 16.496 ( 8.822 -5.182 -22.286) 24.522 17.065 ( 0.142 -0.686 -1.029) 1.244 ======================= Grid point 197 (45/100) ======================= q-point: (-0.44 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( -12.737 -4.703 1.020) 13.616 1.331 ( -11.056 2.608 2.581) 11.648 1.708 ( 0.904 0.864 -3.448) 3.667 1.802 ( 1.448 2.283 -0.735) 2.802 1.902 ( -2.376 3.861 6.530) 7.950 1.996 ( 2.258 3.223 4.501) 5.979 2.184 ( 1.389 -2.357 0.428) 2.769 2.243 ( -2.092 -3.193 2.758) 4.709 2.475 ( -2.208 -4.312 3.840) 6.182 2.600 ( -3.055 -2.867 -3.941) 5.752 2.686 ( -1.805 -0.256 0.074) 1.825 2.927 ( 4.262 1.190 -5.593) 7.132 3.572 ( 1.313 3.580 -14.963) 15.442 3.864 ( -0.751 -2.209 -14.554) 14.740 4.568 ( -4.976 -1.108 -4.703) 6.936 5.080 ( 3.099 1.669 18.366) 18.700 6.406 ( -0.850 -2.821 2.027) 3.576 6.518 ( 4.522 1.850 4.773) 6.830 6.897 ( -0.665 0.846 -6.166) 6.259 7.097 ( -1.390 1.108 2.334) 2.933 7.168 ( -1.798 -1.671 4.953) 5.528 13.855 ( -1.185 2.065 2.255) 3.279 14.184 ( -3.612 -11.140 2.910) 12.067 14.514 ( 9.210 3.274 13.236) 16.454 15.123 ( -11.018 12.873 -6.509) 18.152 16.591 ( 7.567 -6.288 -22.125) 24.214 17.068 ( 0.776 -0.133 -0.713) 1.062 ======================= Grid point 198 (46/100) ======================= q-point: (-0.33 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( -12.805 -2.172 4.757) 13.832 1.147 ( -12.015 2.275 6.558) 13.876 1.703 ( -5.429 -3.691 2.076) 6.885 1.776 ( -2.848 1.162 3.877) 4.949 1.874 ( -2.714 6.131 0.006) 6.705 2.075 ( 3.791 -1.426 -0.453) 4.076 2.083 ( -8.880 -3.932 5.407) 11.115 2.235 ( 2.124 -2.052 0.717) 3.039 2.377 ( -2.062 -0.892 1.628) 2.774 2.539 ( -1.717 -1.413 0.507) 2.281 2.650 ( -2.466 0.731 1.026) 2.769 2.998 ( 3.427 -0.852 -11.704) 12.225 3.633 ( 2.844 -0.009 -14.683) 14.956 3.827 ( -1.847 0.073 -14.317) 14.435 4.431 ( -7.852 -1.654 -4.615) 9.257 5.208 ( 8.546 2.865 18.109) 20.229 6.362 ( -0.601 -2.793 2.036) 3.508 6.633 ( 5.097 2.364 4.396) 7.134 6.872 ( -2.861 0.389 -3.861) 4.821 7.071 ( -3.058 -0.217 2.271) 3.815 7.125 ( -0.919 -0.016 1.471) 1.735 13.858 ( -1.071 2.347 1.983) 3.253 14.015 ( -4.170 -6.320 3.107) 8.184 14.732 ( 9.708 3.115 10.329) 14.514 15.064 ( -7.777 8.832 -3.816) 12.371 16.629 ( 4.621 -7.254 -22.157) 23.768 17.087 ( 1.148 0.163 -0.343) 1.209 ======================= Grid point 203 (47/100) ======================= q-point: ( 0.22 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( 6.578 10.767 2.259) 12.818 1.418 ( 10.158 9.438 2.831) 14.152 1.730 ( 0.956 -0.265 -2.427) 2.622 1.795 ( -3.078 -1.908 0.885) 3.728 1.952 ( -1.051 4.552 4.697) 6.625 2.052 ( 3.129 -1.610 0.279) 3.530 2.176 ( -1.642 2.222 0.932) 2.915 2.182 ( 1.553 -1.247 3.059) 3.650 2.380 ( -1.008 2.877 4.286) 5.259 2.572 ( 1.086 1.943 -1.869) 2.906 2.681 ( 0.476 1.425 1.508) 2.129 2.934 ( -1.949 -2.634 -7.449) 8.137 3.601 ( -1.175 1.452 -15.386) 15.499 3.848 ( 0.957 -1.175 -14.322) 14.402 4.553 ( 2.862 5.356 -4.708) 7.684 5.110 ( -1.473 -4.222 18.016) 18.563 6.351 ( -1.014 1.967 2.528) 3.360 6.558 ( -1.202 -5.596 4.477) 7.267 6.902 ( -0.047 0.991 -6.501) 6.577 7.121 ( 0.859 1.816 4.275) 4.723 7.149 ( 1.643 0.512 3.340) 3.758 13.905 ( 1.598 0.870 1.920) 2.645 14.021 ( -0.858 3.454 4.252) 5.545 14.580 ( -2.437 -10.874 12.211) 16.532 15.339 ( 10.603 9.280 -6.571) 15.547 16.432 ( -9.453 -3.855 -22.197) 24.432 17.069 ( -0.351 -0.997 -0.740) 1.290 ======================= Grid point 204 (48/100) ======================= q-point: ( 0.33 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( 4.878 8.188 0.667) 9.554 1.634 ( -0.444 -1.520 -3.982) 4.286 1.691 ( -0.461 0.032 -0.275) 0.538 1.765 ( 3.250 5.754 5.062) 8.325 1.906 ( -7.049 -0.671 2.629) 7.553 2.031 ( -4.294 6.513 0.476) 7.816 2.159 ( 2.114 -4.865 4.318) 6.840 2.288 ( 7.834 -0.163 1.584) 7.994 2.353 ( -3.689 -1.924 -0.588) 4.202 2.641 ( 2.830 2.303 -1.516) 3.951 2.719 ( 2.570 2.183 0.592) 3.424 2.848 ( -3.469 -4.660 -2.138) 6.191 3.619 ( -1.662 5.712 -15.379) 16.490 3.839 ( 1.219 -3.937 -14.574) 15.145 4.629 ( 0.958 2.094 -4.147) 4.744 5.065 ( -0.787 -0.827 17.281) 17.319 6.371 ( 1.100 1.701 3.173) 3.765 6.480 ( -1.262 -4.511 4.489) 6.487 6.906 ( -0.285 0.707 -7.737) 7.774 7.137 ( -0.652 1.605 4.683) 4.993 7.181 ( 1.279 -0.685 4.723) 4.941 13.919 ( -2.065 3.236 2.444) 4.551 14.074 ( 5.336 -2.400 3.677) 6.911 14.432 ( -2.293 -7.584 13.529) 15.678 15.565 ( -4.069 17.880 -9.738) 20.763 16.270 ( 2.697 -11.381 -20.305) 23.433 17.056 ( -0.062 -0.730 -0.969) 1.215 ======================= Grid point 205 (49/100) ======================= q-point: (-0.56 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.462 ( -10.593 -2.380 -0.186) 10.859 1.540 ( -4.418 6.104 -0.608) 7.559 1.722 ( 3.498 -1.306 0.506) 3.769 1.762 ( -4.864 0.270 -0.684) 4.919 1.955 ( 5.069 5.772 5.159) 9.254 2.064 ( -0.456 7.062 2.177) 7.404 2.119 ( -1.824 -5.443 3.242) 6.593 2.232 ( -2.468 -3.676 0.107) 4.429 2.414 ( 5.074 -2.388 0.196) 5.611 2.642 ( -4.004 -1.118 -1.213) 4.330 2.718 ( -2.851 -1.568 0.065) 3.254 2.847 ( 5.866 0.883 -2.107) 6.295 3.630 ( -3.054 3.836 -15.141) 15.915 3.829 ( 1.938 -2.679 -14.697) 15.064 4.630 ( -2.177 0.153 -4.107) 4.651 5.060 ( 0.580 0.567 17.282) 17.301 6.393 ( -0.731 -1.693 2.926) 3.459 6.458 ( 3.295 0.407 4.748) 5.794 6.909 ( -0.089 0.379 -7.844) 7.854 7.137 ( -1.127 1.594 4.382) 4.797 7.175 ( -0.647 -1.301 5.102) 5.305 13.914 ( -2.159 3.313 2.503) 4.680 14.097 ( 1.472 -7.320 2.925) 8.019 14.405 ( 4.867 0.493 14.310) 15.123 15.526 ( -16.425 13.672 -10.555) 23.835 16.318 ( 12.629 -9.928 -19.599) 25.341 17.054 ( 0.507 -0.219 -0.928) 1.080 ======================= Grid point 213 (50/100) ======================= q-point: ( 0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( -1.237 -2.474 -3.159) 4.199 1.597 ( 1.237 2.474 -3.159) 4.199 1.626 ( 0.000 0.000 1.762) 1.762 1.861 ( 0.000 -0.000 12.183) 12.183 1.972 ( -3.125 -6.250 -2.361) 7.376 1.972 ( 3.125 6.250 -2.361) 7.376 2.215 ( -0.000 -0.000 10.979) 10.979 2.276 ( -1.687 -3.374 -2.784) 4.688 2.276 ( 1.687 3.374 -2.784) 4.688 2.704 ( 0.000 0.000 -4.837) 4.837 2.752 ( -1.172 -2.344 1.402) 2.972 2.752 ( 1.172 2.344 1.402) 2.972 3.740 ( -2.393 -4.786 -14.928) 15.858 3.740 ( 2.393 4.786 -14.928) 15.858 4.649 ( -0.000 -0.000 -3.347) 3.347 5.060 ( -0.000 -0.000 16.252) 16.252 6.410 ( -0.907 -1.814 4.089) 4.565 6.410 ( 0.907 1.814 4.089) 4.565 6.912 ( 0.000 -0.000 -8.320) 8.320 7.165 ( -0.410 -0.819 5.057) 5.140 7.165 ( 0.410 0.819 5.057) 5.140 13.998 ( -1.940 -3.880 2.734) 5.127 13.998 ( 1.940 3.880 2.734) 5.127 14.359 ( -0.000 -0.000 14.671) 14.671 15.951 ( -8.300 -16.601 -15.325) 24.070 15.951 ( 8.300 16.601 -15.325) 24.070 17.048 ( -0.000 -0.000 -1.031) 1.031 ======================= Grid point 273 (51/100) ======================= q-point: ( 0.00 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( 0.000 0.000 17.782) 17.782 1.113 ( 0.000 -0.000 17.782) 17.782 1.631 ( 0.000 0.000 14.281) 14.281 1.700 ( 0.000 0.000 20.357) 20.357 1.792 ( 0.000 0.000 -0.908) 0.908 1.792 ( 0.000 0.000 -0.908) 0.908 2.164 ( 0.000 0.000 4.496) 4.496 2.230 ( 0.000 0.000 -5.197) 5.197 2.230 ( -0.000 0.000 -5.197) 5.197 2.469 ( 0.000 0.000 -2.159) 2.159 2.469 ( 0.000 0.000 -2.159) 2.159 3.025 ( 0.000 0.000 -5.085) 5.085 3.387 ( 0.000 -0.000 -18.566) 18.566 3.387 ( 0.000 0.000 -18.566) 18.566 4.013 ( 0.000 0.000 -5.284) 5.284 6.325 ( 0.000 0.000 6.661) 6.661 6.361 ( 0.000 0.000 1.807) 1.807 6.361 ( 0.000 0.000 1.807) 1.807 6.915 ( 0.000 -0.000 4.003) 4.003 6.915 ( 0.000 -0.000 4.003) 4.003 7.033 ( 0.000 0.000 -6.680) 6.680 13.899 ( 0.000 0.000 2.213) 2.213 13.899 ( -0.000 0.000 2.213) 2.213 14.793 ( 0.000 0.000 -4.554) 4.554 14.793 ( 0.000 0.000 -4.554) 4.554 16.679 ( 0.000 0.000 -4.071) 4.071 17.145 ( 0.000 0.000 -0.506) 0.506 ======================= Grid point 274 (52/100) ======================= q-point: ( 0.11 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( -0.976 -0.564 17.403) 17.440 1.168 ( 3.074 1.775 16.809) 17.180 1.673 ( 3.225 1.862 12.207) 12.763 1.754 ( 0.177 0.102 -1.077) 1.096 1.790 ( 6.386 3.687 16.113) 17.721 1.911 ( 5.939 3.429 0.754) 6.899 2.131 ( -3.780 -2.183 -4.492) 6.263 2.172 ( 2.762 1.595 3.919) 5.053 2.285 ( -2.569 -1.483 -2.351) 3.785 2.514 ( 6.600 3.811 -3.998) 8.606 2.520 ( 2.026 1.170 -2.733) 3.597 2.957 ( -5.310 -3.066 -4.897) 7.847 3.324 ( -3.320 -1.917 -18.601) 18.992 3.455 ( 3.342 1.930 -17.622) 18.040 4.068 ( 4.281 2.472 -5.362) 7.293 5.988 ( -13.708 -7.914 10.139) 18.797 6.344 ( -0.547 -0.316 2.091) 2.185 6.655 ( 8.716 5.032 -1.372) 10.157 6.907 ( -1.393 -0.804 3.733) 4.065 6.925 ( 2.509 1.449 2.327) 3.716 7.059 ( 2.138 1.234 -3.605) 4.369 13.905 ( 0.129 0.074 2.297) 2.302 13.921 ( 2.238 1.292 2.523) 3.612 14.792 ( 0.174 0.100 -4.690) 4.695 14.918 ( 9.315 5.378 -4.908) 11.823 16.545 ( -10.919 -6.304 -4.889) 13.522 17.128 ( -1.172 -0.677 -0.264) 1.379 ======================= Grid point 275 (53/100) ======================= q-point: ( 0.22 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( 4.025 2.324 13.004) 13.810 1.258 ( 4.282 2.472 13.005) 13.913 1.764 ( 3.843 2.219 9.119) 10.141 1.770 ( 0.859 0.496 -1.480) 1.782 1.965 ( -3.383 -1.953 -2.272) 4.519 1.975 ( 8.286 4.784 9.654) 13.592 2.155 ( 7.414 4.281 2.774) 9.000 2.159 ( -6.743 -3.893 -1.453) 7.920 2.312 ( 7.996 4.617 4.178) 10.134 2.561 ( 1.317 0.760 -3.334) 3.665 2.694 ( 6.930 4.001 -6.085) 10.053 2.789 ( -7.952 -4.591 -1.014) 9.238 3.233 ( -4.017 -2.319 -18.555) 19.126 3.530 ( 2.683 1.549 -17.022) 17.302 4.204 ( 6.643 3.835 -5.452) 9.411 5.711 ( -9.105 -5.257 13.946) 17.465 6.339 ( 0.261 0.151 2.315) 2.335 6.735 ( -0.199 -0.115 -5.838) 5.842 6.849 ( -3.275 -1.891 3.529) 5.172 7.052 ( 6.043 3.489 2.478) 7.405 7.129 ( 3.607 2.083 -0.025) 4.165 13.905 ( -0.097 -0.056 2.499) 2.502 14.007 ( 4.806 2.775 3.270) 6.441 14.800 ( 0.509 0.294 -4.996) 5.030 15.179 ( 10.586 6.112 -2.179) 12.416 16.197 ( -16.215 -9.362 -9.126) 20.829 17.098 ( -1.204 -0.695 -0.323) 1.428 ======================= Grid point 276 (54/100) ======================= q-point: ( 0.33 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( 9.263 5.348 5.591) 12.069 1.362 ( 3.920 2.263 8.478) 9.611 1.776 ( -0.919 -0.530 -1.672) 1.980 1.805 ( -2.993 -1.728 -0.009) 3.456 1.905 ( 1.854 1.070 6.111) 6.475 1.971 ( -8.156 -4.709 -2.336) 9.703 2.175 ( 7.601 4.388 4.636) 9.926 2.349 ( 6.832 3.945 6.077) 9.958 2.504 ( 5.254 3.033 2.612) 6.605 2.587 ( 1.216 0.702 -4.042) 4.279 2.614 ( -3.592 -2.074 2.251) 4.719 2.830 ( 3.719 2.147 -2.150) 4.803 3.138 ( -3.618 -2.089 -19.031) 19.484 3.578 ( 1.218 0.703 -17.153) 17.210 4.365 ( 6.127 3.537 -5.563) 9.000 5.541 ( -5.226 -3.017 15.925) 17.029 6.361 ( 1.569 0.906 2.498) 3.086 6.715 ( -0.900 -0.520 -8.280) 8.345 6.755 ( -4.375 -2.526 3.403) 6.092 7.152 ( 2.394 1.382 3.917) 4.794 7.228 ( 3.861 2.229 1.673) 4.762 13.901 ( -0.221 -0.128 2.664) 2.676 14.149 ( 6.858 3.960 4.448) 9.083 14.814 ( 0.552 0.319 -5.269) 5.307 15.291 ( -5.233 -3.021 10.397) 12.025 15.910 ( -3.281 -1.894 -22.759) 23.072 17.071 ( -0.998 -0.576 -0.730) 1.364 ======================= Grid point 277 (55/100) ======================= q-point: ( 0.44 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( 0.874 0.505 4.973) 5.075 1.512 ( 8.197 4.732 -0.715) 9.492 1.691 ( -4.884 -2.820 -1.127) 5.751 1.701 ( -3.951 -2.281 -1.065) 4.686 1.811 ( -3.763 -2.173 -1.579) 4.623 1.994 ( 4.290 2.477 8.153) 9.540 2.317 ( 3.020 1.744 -0.575) 3.534 2.412 ( -1.780 -1.028 5.272) 5.659 2.487 ( 0.075 0.043 7.115) 7.116 2.645 ( 2.896 1.672 -1.421) 3.633 2.694 ( 3.541 2.044 1.690) 4.424 2.876 ( 0.373 0.215 0.114) 0.446 3.083 ( -0.285 -0.165 -20.223) 20.226 3.586 ( -0.505 -0.292 -17.552) 17.562 4.476 ( 2.647 1.528 -5.712) 6.478 5.451 ( -2.272 -1.312 16.976) 17.178 6.414 ( 2.709 1.564 2.444) 3.969 6.651 ( -3.871 -2.235 3.539) 5.702 6.704 ( 0.053 0.030 -9.418) 9.418 7.183 ( 0.243 0.140 4.665) 4.674 7.290 ( 1.210 0.699 2.810) 3.138 13.895 ( -0.289 -0.167 2.727) 2.747 14.331 ( 7.785 4.495 5.443) 10.509 14.826 ( 0.393 0.227 -5.396) 5.415 14.987 ( -15.298 -8.832 10.682) 20.643 16.000 ( 6.695 3.865 -23.751) 24.977 17.052 ( -0.511 -0.295 -1.009) 1.169 ======================= Grid point 278 (56/100) ======================= q-point: (-0.44 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( -3.504 -2.023 4.401) 5.978 1.413 ( -9.087 -5.246 0.702) 10.516 1.644 ( -0.869 -0.502 -0.520) 1.130 1.759 ( 0.071 0.041 0.879) 0.883 1.844 ( 10.019 5.784 -2.905) 11.928 2.087 ( 2.652 1.531 7.903) 8.476 2.312 ( -2.379 -1.374 -1.132) 2.971 2.315 ( -4.989 -2.880 4.233) 7.149 2.551 ( 3.533 2.040 5.837) 7.121 2.665 ( -1.436 -0.829 -1.576) 2.288 2.685 ( -4.380 -2.529 2.296) 5.554 2.870 ( -0.716 -0.413 -0.397) 0.917 3.138 ( 4.328 2.499 -18.989) 19.635 3.558 ( -1.693 -0.978 -17.731) 17.838 4.481 ( -2.260 -1.305 -5.787) 6.349 5.433 ( 0.942 0.544 17.153) 17.187 6.463 ( 0.283 0.163 1.267) 1.308 6.602 ( 0.934 0.539 4.724) 4.845 6.717 ( 0.948 0.547 -9.436) 9.499 7.165 ( -1.620 -0.935 4.391) 4.773 7.287 ( -1.428 -0.824 3.371) 3.752 13.888 ( -0.288 -0.166 2.720) 2.740 14.425 ( -4.512 -2.605 2.878) 5.952 14.749 ( 0.592 0.342 12.480) 12.499 14.832 ( 0.118 0.068 -5.375) 5.377 16.142 ( 4.627 2.671 -22.920) 23.534 17.050 ( 0.371 0.214 -0.921) 1.016 ======================= Grid point 279 (57/100) ======================= q-point: (-0.33 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( -5.879 -3.395 8.887) 11.183 1.285 ( -4.695 -2.711 6.995) 8.850 1.639 ( 0.172 0.099 -0.992) 1.011 1.790 ( 2.665 1.539 -0.324) 3.094 2.050 ( -5.972 -3.448 9.271) 11.554 2.057 ( 6.419 3.706 -1.722) 7.610 2.220 ( -5.151 -2.974 -0.008) 5.947 2.261 ( 1.191 0.688 3.057) 3.352 2.514 ( -8.948 -5.166 3.884) 11.038 2.598 ( -3.669 -2.118 -3.770) 5.671 2.614 ( 1.276 0.737 2.863) 3.220 2.844 ( -0.883 -0.510 -3.606) 3.747 3.254 ( 4.721 2.725 -17.567) 18.393 3.509 ( -2.368 -1.367 -17.491) 17.703 4.376 ( -6.030 -3.481 -5.748) 9.029 5.503 ( 4.978 2.874 16.297) 17.281 6.436 ( -1.576 -0.910 1.045) 2.099 6.682 ( 4.486 2.590 4.859) 7.102 6.741 ( 0.825 0.477 -8.101) 8.157 7.109 ( -2.913 -1.682 2.736) 4.336 7.227 ( -3.372 -1.947 3.322) 5.118 13.883 ( -0.131 -0.076 2.657) 2.661 14.214 ( -9.128 -5.270 2.995) 10.957 14.830 ( -0.242 -0.140 -5.226) 5.233 14.899 ( 7.085 4.091 10.203) 13.078 16.233 ( 3.601 2.079 -20.882) 21.292 17.069 ( 1.132 0.653 -0.629) 1.450 ======================= Grid point 280 (58/100) ======================= q-point: (-0.22 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( -1.474 -0.851 17.029) 17.114 1.178 ( -3.892 -2.247 11.000) 11.883 1.648 ( 0.518 0.299 -0.400) 0.720 1.870 ( 3.061 1.767 1.283) 3.760 1.883 ( -6.784 -3.917 10.723) 13.280 2.030 ( -7.682 -4.435 3.145) 9.412 2.148 ( -2.380 -1.374 0.149) 2.752 2.306 ( 1.672 0.965 1.079) 2.212 2.308 ( -5.911 -3.413 2.651) 7.322 2.503 ( -3.861 -2.229 -4.748) 6.513 2.606 ( -1.857 -1.072 -0.747) 2.271 2.864 ( 2.918 1.685 -5.790) 6.699 3.350 ( 3.114 1.798 -17.554) 17.918 3.446 ( -2.708 -1.563 -17.191) 17.473 4.214 ( -6.887 -3.976 -5.637) 9.748 5.680 ( 9.804 5.660 14.163) 18.131 6.404 ( -1.088 -0.628 1.213) 1.746 6.739 ( -1.548 -0.894 -4.614) 4.948 6.789 ( 4.146 2.394 4.610) 6.646 7.032 ( -3.356 -1.938 -0.388) 3.895 7.133 ( -4.039 -2.332 2.245) 5.177 13.883 ( 0.158 0.091 2.511) 2.518 14.034 ( -5.709 -3.296 2.919) 7.210 14.820 ( -0.564 -0.326 -4.964) 5.006 14.985 ( -0.865 -0.499 2.382) 2.583 16.361 ( 7.507 4.334 -13.055) 15.671 17.100 ( 1.298 0.750 -0.363) 1.543 ======================= Grid point 281 (59/100) ======================= q-point: (-0.11 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( -1.416 -0.818 15.259) 15.346 1.128 ( -0.078 -0.045 19.526) 19.527 1.654 ( -0.624 -0.360 7.250) 7.286 1.763 ( -2.041 -1.178 5.253) 5.757 1.796 ( -7.090 -4.093 15.371) 17.415 1.913 ( -4.902 -2.830 -0.284) 5.667 2.081 ( 2.048 1.182 -1.064) 2.593 2.244 ( -1.701 -0.982 0.230) 1.978 2.311 ( -1.923 -1.110 -3.184) 3.882 2.442 ( -0.392 -0.226 -2.897) 2.932 2.538 ( -3.297 -1.904 -2.455) 4.530 2.963 ( 4.336 2.503 -5.803) 7.665 3.389 ( -1.677 -0.968 -17.722) 17.828 3.399 ( 0.782 0.451 -18.110) 18.132 4.070 ( -4.520 -2.610 -5.422) 7.526 5.974 ( 14.297 8.254 10.117) 19.362 6.381 ( -0.847 -0.489 1.486) 1.779 6.630 ( -8.272 -4.776 -0.298) 9.556 6.873 ( 2.679 1.547 4.314) 5.308 6.954 ( -2.676 -1.545 0.768) 3.184 7.057 ( -2.028 -1.171 -2.874) 3.708 13.890 ( 0.382 0.220 2.318) 2.360 13.935 ( -2.647 -1.528 2.499) 3.948 14.805 ( -0.624 -0.360 -4.681) 4.736 14.881 ( -5.987 -3.456 -3.929) 7.951 16.567 ( 8.141 4.700 -5.753) 11.021 17.129 ( 1.086 0.627 -0.320) 1.294 ======================= Grid point 283 (60/100) ======================= q-point: ( 0.11 0.11 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( -0.121 2.195 15.558) 15.712 1.217 ( 4.710 3.307 14.115) 15.243 1.678 ( 2.671 -1.024 2.450) 3.767 1.812 ( 0.374 5.186 6.836) 8.588 1.917 ( 4.221 3.947 7.629) 9.570 2.012 ( 4.434 4.728 1.674) 6.695 2.062 ( -1.726 2.128 0.443) 2.776 2.236 ( -4.035 -0.906 0.177) 4.139 2.307 ( 0.886 5.729 1.525) 5.995 2.513 ( 3.954 0.203 -3.131) 5.048 2.624 ( 4.966 4.368 -3.652) 7.555 2.862 ( -5.053 -4.844 -4.685) 8.423 3.308 ( -4.998 -0.274 -18.169) 18.845 3.478 ( 3.870 0.546 -17.036) 17.478 4.167 ( 3.449 6.591 -5.522) 9.264 5.761 ( -5.279 -11.273 13.208) 18.150 6.366 ( -1.866 1.583 1.890) 3.092 6.731 ( 1.262 1.636 -4.225) 4.703 6.840 ( 0.193 -4.112 3.964) 5.715 7.017 ( 3.123 5.165 0.725) 6.079 7.103 ( 1.683 3.070 0.359) 3.519 13.904 ( 1.374 0.063 2.291) 2.672 13.975 ( 0.844 3.770 3.127) 4.970 14.811 ( -0.210 1.366 -4.477) 4.686 15.040 ( 9.177 4.469 -2.278) 10.459 16.357 ( -11.001 -9.833 -8.943) 17.254 17.107 ( -0.808 -1.250 -0.273) 1.513 ======================= Grid point 284 (61/100) ======================= q-point: ( 0.22 0.11 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( 5.673 4.919 9.473) 12.088 1.348 ( 4.087 5.941 9.037) 11.562 1.721 ( 3.006 -1.785 0.256) 3.505 1.859 ( 0.783 0.818 4.767) 4.900 1.926 ( -4.645 0.911 -1.514) 4.970 2.081 ( -1.890 -0.172 1.497) 2.418 2.116 ( -0.566 3.632 1.395) 3.931 2.232 ( 8.471 5.220 7.081) 12.213 2.433 ( 4.875 2.988 2.224) 6.135 2.564 ( 1.729 0.129 -1.203) 2.110 2.710 ( -6.588 -1.136 -1.239) 6.799 2.764 ( 5.502 2.362 -3.493) 6.932 3.215 ( -4.992 0.326 -18.488) 19.153 3.539 ( 2.800 -0.552 -16.874) 17.114 4.314 ( 4.860 6.152 -5.616) 9.644 5.582 ( -4.240 -6.176 15.403) 17.128 6.362 ( -0.318 1.763 2.346) 2.952 6.721 ( -1.115 -1.671 -5.180) 5.556 6.783 ( -1.962 -3.520 1.218) 4.210 7.137 ( 2.854 3.997 3.031) 5.771 7.176 ( 3.542 2.286 1.734) 4.559 13.921 ( -0.523 1.421 2.420) 2.855 14.059 ( 4.976 2.213 4.027) 6.773 14.820 ( -0.389 0.952 -3.061) 3.229 15.241 ( 8.274 -0.462 2.752) 8.732 16.034 ( -13.108 -5.175 -16.721) 21.868 17.079 ( -0.836 -1.144 -0.537) 1.515 ======================= Grid point 285 (62/100) ======================= q-point: ( 0.33 0.11 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( 7.282 4.397 4.798) 9.766 1.482 ( 3.244 7.497 2.633) 8.583 1.696 ( -3.320 -3.262 -1.921) 5.035 1.829 ( -1.287 -1.951 1.006) 2.544 1.895 ( -8.709 3.009 -1.144) 9.285 1.956 ( 0.565 1.176 3.907) 4.119 2.259 ( 5.338 2.961 1.714) 6.340 2.378 ( 2.946 -1.773 6.575) 7.419 2.479 ( 1.638 -2.192 3.859) 4.731 2.606 ( 3.040 2.150 -0.157) 3.727 2.668 ( -0.130 2.881 0.890) 3.018 2.853 ( 2.363 0.216 -1.164) 2.643 3.150 ( -3.782 3.372 -18.946) 19.612 3.564 ( 1.422 -1.968 -17.195) 17.366 4.448 ( 3.450 3.981 -5.760) 7.806 5.475 ( -2.516 -2.887 16.642) 17.077 6.393 ( 1.472 1.996 2.654) 3.633 6.666 ( -1.847 -4.210 1.900) 4.974 6.720 ( -1.670 -0.461 -7.567) 7.763 7.191 ( 0.222 2.199 4.382) 4.908 7.260 ( 2.929 0.951 2.660) 4.069 13.920 ( -1.356 1.834 2.714) 3.545 14.193 ( 8.112 0.026 4.636) 9.343 14.803 ( -0.890 -2.746 1.801) 3.402 15.226 ( -9.812 0.661 4.132) 10.667 15.905 ( 3.022 -0.640 -23.787) 23.987 17.055 ( -0.523 -0.964 -0.879) 1.406 ======================= Grid point 286 (63/100) ======================= q-point: ( 0.44 0.11 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( -1.600 2.737 3.520) 4.737 1.519 ( -6.640 -3.451 -1.102) 7.564 1.670 ( 0.926 3.260 -0.402) 3.412 1.760 ( -0.643 -1.128 -2.645) 2.946 1.816 ( -2.359 7.757 1.214) 8.198 2.051 ( 5.077 2.761 5.813) 8.198 2.301 ( -1.559 -3.293 -0.144) 3.647 2.342 ( -0.840 -4.308 3.797) 5.804 2.510 ( 2.693 0.960 7.455) 7.985 2.685 ( 1.465 -1.816 1.032) 2.551 2.691 ( -0.048 2.391 -0.579) 2.460 2.855 ( 0.144 -2.159 0.117) 2.167 3.158 ( -1.190 6.126 -18.497) 19.521 3.553 ( 0.221 -2.763 -17.531) 17.749 4.504 ( -0.399 1.050 -5.865) 5.972 5.429 ( -0.412 -0.573 17.156) 17.170 6.447 ( 1.804 1.321 2.297) 3.206 6.592 ( -0.865 -2.782 4.221) 5.129 6.711 ( 0.266 0.385 -9.931) 9.942 7.198 ( -1.474 1.250 4.607) 4.996 7.291 ( 0.188 -0.563 3.388) 3.439 13.913 ( -1.461 1.909 2.817) 3.703 14.316 ( 6.615 -5.869 3.667) 9.574 14.735 ( -0.804 -3.844 11.031) 11.710 15.051 ( -12.898 10.423 -5.691) 17.532 16.017 ( 8.539 -2.725 -22.242) 23.980 17.043 ( 0.184 -0.520 -0.966) 1.113 ======================= Grid point 288 (64/100) ======================= q-point: (-0.44 0.11 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( -8.909 -2.563 4.140) 10.153 1.402 ( -6.722 2.971 4.831) 8.795 1.655 ( -1.441 1.467 -0.325) 2.082 1.783 ( 1.519 1.331 -1.481) 2.504 1.957 ( 5.720 5.068 -0.017) 7.642 2.149 ( -5.054 0.918 7.029) 8.706 2.198 ( 3.422 -2.382 0.162) 4.173 2.279 ( -1.951 -3.535 1.713) 4.385 2.548 ( -0.463 -3.576 2.552) 4.418 2.606 ( -4.945 -2.739 3.404) 6.599 2.690 ( -1.540 2.517 0.938) 3.096 2.840 ( -0.445 -2.038 -2.616) 3.346 3.218 ( 1.840 3.709 -18.070) 18.538 3.523 ( -0.689 -1.892 -17.406) 17.522 4.454 ( -4.880 -1.140 -5.850) 7.703 5.453 ( 2.794 1.214 16.859) 17.132 6.445 ( -1.238 -1.755 1.615) 2.687 6.621 ( 4.212 1.225 4.548) 6.319 6.730 ( 1.122 0.583 -9.169) 9.256 7.166 ( -3.237 1.062 3.763) 5.076 7.260 ( -2.193 -1.632 3.627) 4.542 13.908 ( -1.398 2.043 2.731) 3.686 14.247 ( -3.197 -9.757 3.251) 10.770 14.780 ( 5.265 1.221 10.303) 11.635 14.991 ( -6.687 11.872 -4.856) 14.465 16.118 ( 7.041 -4.953 -21.832) 23.468 17.052 ( 1.071 0.030 -0.771) 1.320 ======================= Grid point 289 (65/100) ======================= q-point: (-0.33 0.11 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( -5.705 -1.346 10.861) 12.342 1.304 ( -7.260 3.099 9.060) 12.016 1.659 ( -0.372 1.915 -0.408) 1.993 1.847 ( 2.671 2.502 -0.678) 3.723 1.976 ( -6.975 -2.144 7.434) 10.417 2.070 ( 2.159 -1.443 -0.156) 2.602 2.188 ( -5.145 -0.980 3.354) 6.219 2.264 ( -0.435 -3.242 2.029) 3.849 2.396 ( -4.889 -1.927 2.122) 5.667 2.547 ( -2.839 -0.597 -0.964) 3.057 2.685 ( -3.506 3.701 0.428) 5.116 2.806 ( 1.587 -3.283 -5.153) 6.313 3.284 ( 3.276 -1.001 -17.958) 18.282 3.493 ( -1.759 0.784 -16.946) 17.055 4.320 ( -7.678 -1.652 -5.721) 9.716 5.562 ( 7.261 2.310 15.595) 17.357 6.402 ( -0.940 -2.188 1.670) 2.909 6.718 ( 3.842 0.654 0.465) 3.925 6.761 ( 1.650 1.497 -3.531) 4.175 7.106 ( -4.713 1.350 1.732) 5.199 7.185 ( -3.786 -1.854 3.185) 5.283 13.906 ( -1.213 1.988 2.496) 3.414 14.086 ( -4.817 -5.318 3.515) 7.990 14.833 ( -0.176 -0.123 -1.682) 1.695 15.050 ( -1.591 9.336 3.018) 9.940 16.197 ( 8.986 -5.429 -17.767) 20.637 17.078 ( 1.510 0.209 -0.501) 1.605 ======================= Grid point 294 (66/100) ======================= q-point: ( 0.22 0.22 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( 5.270 7.246 5.532) 10.530 1.472 ( 5.656 4.977 3.911) 8.489 1.700 ( 2.506 0.239 -0.282) 2.533 1.795 ( -1.478 -3.837 -0.144) 4.115 2.006 ( -3.693 1.568 0.974) 4.128 2.070 ( -1.542 2.810 0.727) 3.287 2.193 ( 0.871 2.763 0.722) 2.986 2.298 ( 3.219 -4.344 5.154) 7.470 2.452 ( -0.131 4.764 3.633) 5.993 2.594 ( 1.542 2.062 2.265) 3.429 2.716 ( -1.382 0.234 2.521) 2.885 2.813 ( 1.930 1.895 -3.955) 4.792 3.239 ( -1.624 1.867 -18.409) 18.575 3.515 ( 0.989 -1.546 -16.865) 16.965 4.439 ( 2.830 5.284 -5.874) 8.392 5.475 ( -1.399 -3.784 16.561) 17.046 6.406 ( -0.360 2.390 2.515) 3.487 6.647 ( -1.424 -4.729 2.965) 5.761 6.736 ( -0.921 -1.272 -8.203) 8.352 7.202 ( 2.959 2.026 3.275) 4.856 7.228 ( 0.684 2.670 3.774) 4.674 13.953 ( 1.550 1.326 2.508) 3.233 14.110 ( -0.043 2.892 4.273) 5.160 14.796 ( -1.831 -3.932 6.674) 7.960 15.225 ( 10.169 1.087 -3.000) 10.658 15.966 ( -10.421 -2.538 -21.068) 23.641 17.053 ( -0.597 -1.192 -0.741) 1.525 ======================= Grid point 295 (67/100) ======================= q-point: ( 0.33 0.22 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( 3.769 5.247 2.800) 7.041 1.566 ( -0.142 0.117 -0.840) 0.860 1.678 ( -1.545 -0.160 -1.065) 1.883 1.819 ( 0.365 3.257 1.145) 3.472 1.951 ( -1.329 1.237 1.007) 2.076 2.017 ( -4.873 4.060 -0.185) 6.346 2.270 ( 3.014 -4.375 2.251) 5.771 2.292 ( 1.879 -1.807 1.114) 2.835 2.467 ( 0.269 -0.491 8.226) 8.245 2.653 ( 1.613 2.468 3.236) 4.378 2.715 ( 0.181 2.199 -0.503) 2.263 2.828 ( 0.039 -2.658 -0.198) 2.666 3.263 ( -1.524 6.601 -17.761) 19.009 3.500 ( 0.979 -4.132 -17.122) 17.641 4.517 ( 0.997 2.354 -5.994) 6.517 5.430 ( -0.650 -1.267 17.008) 17.067 6.440 ( 1.040 2.489 3.138) 4.139 6.573 ( -1.208 -4.306 4.067) 6.044 6.714 ( -0.422 -0.279 -10.284) 10.296 7.236 ( -0.671 1.859 4.437) 4.857 7.271 ( 1.525 0.104 3.708) 4.010 13.976 ( -1.717 3.502 2.929) 4.878 14.153 ( 4.563 -3.516 3.871) 6.940 14.712 ( -1.454 -4.224 12.071) 12.871 15.359 ( -4.469 10.578 -9.091) 14.646 15.832 ( 2.780 -6.833 -20.495) 21.782 17.035 ( -0.148 -0.774 -0.920) 1.211 ======================= Grid point 296 (68/100) ======================= q-point: (-0.56 0.22 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( -7.630 -0.842 1.577) 7.837 1.529 ( -2.223 3.235 1.492) 4.199 1.716 ( 4.243 -1.665 -1.211) 4.717 1.756 ( -6.919 4.036 0.393) 8.020 1.989 ( -0.999 4.016 -0.044) 4.139 2.083 ( 7.370 1.009 0.109) 7.440 2.235 ( -3.273 -3.554 1.100) 4.955 2.248 ( -1.015 -1.330 4.060) 4.391 2.500 ( 2.933 -1.942 6.691) 7.560 2.658 ( -2.855 -0.524 3.051) 4.211 2.725 ( -1.492 0.420 0.984) 1.836 2.815 ( 1.757 -0.747 -1.279) 2.298 3.278 ( -3.489 3.922 -17.644) 18.408 3.488 ( 2.081 -2.491 -17.175) 17.480 4.518 ( -2.417 0.245 -6.005) 6.478 5.427 ( 0.980 0.181 17.042) 17.071 6.456 ( -1.611 -0.640 2.840) 3.327 6.558 ( 3.384 -0.168 4.396) 5.550 6.716 ( 0.684 0.073 -10.316) 10.339 7.230 ( -1.892 1.658 4.203) 4.898 7.272 ( -0.763 -1.115 4.003) 4.225 13.972 ( -2.518 3.265 2.970) 5.081 14.165 ( 1.941 -6.398 3.535) 7.563 14.703 ( 3.502 -0.112 13.179) 13.637 15.299 ( -12.152 11.271 -10.479) 19.609 15.893 ( 9.763 -7.996 -19.910) 23.573 17.034 ( 0.673 -0.216 -0.892) 1.139 ======================= Grid point 304 (69/100) ======================= q-point: ( 0.33 0.33 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 145 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.555 ( -0.631 -1.262 0.190) 1.424 1.555 ( 0.631 1.262 0.190) 1.424 1.651 ( 0.000 -0.000 0.631) 0.631 1.931 ( -2.673 -5.347 -1.118) 6.081 1.931 ( 2.673 5.347 -1.118) 6.081 2.037 ( -0.000 0.000 3.898) 3.898 2.249 ( -1.102 -2.204 -0.868) 2.613 2.249 ( 1.102 2.204 -0.868) 2.613 2.449 ( -0.000 0.000 10.870) 10.870 2.693 ( -0.000 0.000 3.982) 3.982 2.763 ( -1.184 -2.368 -0.029) 2.648 2.763 ( 1.184 2.368 -0.029) 2.648 3.396 ( -2.528 -5.057 -17.180) 18.086 3.396 ( 2.528 5.057 -17.180) 18.086 4.541 ( -0.000 -0.000 -6.056) 6.056 5.419 ( -0.000 -0.000 17.025) 17.025 6.496 ( -1.275 -2.550 3.899) 4.830 6.496 ( 1.275 2.550 3.899) 4.830 6.710 ( -0.000 -0.000 -10.768) 10.768 7.264 ( -0.378 -0.756 4.249) 4.333 7.264 ( 0.378 0.756 4.249) 4.333 14.063 ( -2.096 -4.191 3.329) 5.748 14.063 ( 2.096 4.191 3.329) 5.748 14.667 ( -0.000 -0.000 13.913) 13.913 15.617 ( -5.976 -11.953 -15.709) 20.624 15.617 ( 5.976 11.953 -15.709) 20.624 17.027 ( -0.000 -0.000 -0.941) 0.941 ======================= Grid point 364 (70/100) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.481 ( 0.000 0.000 16.946) 16.946 1.481 ( 0.000 0.000 16.946) 16.946 1.837 ( 0.000 0.000 4.143) 4.143 1.837 ( 0.000 0.000 4.143) 4.143 1.877 ( 0.000 0.000 8.697) 8.697 1.994 ( 0.000 0.000 7.095) 7.095 2.105 ( 0.000 0.000 -6.450) 6.450 2.105 ( 0.000 0.000 -6.450) 6.450 2.331 ( 0.000 -0.000 11.815) 11.815 2.410 ( 0.000 0.000 -3.627) 3.627 2.410 ( 0.000 0.000 -3.627) 3.627 2.885 ( 0.000 0.000 -8.271) 8.271 3.010 ( 0.000 0.000 -15.772) 15.772 3.010 ( 0.000 0.000 -15.772) 15.772 3.913 ( 0.000 0.000 -3.843) 3.843 6.391 ( 0.000 0.000 1.012) 1.012 6.391 ( 0.000 0.000 1.012) 1.012 6.486 ( 0.000 0.000 8.666) 8.666 6.871 ( 0.000 0.000 -8.702) 8.702 6.983 ( 0.000 0.000 2.369) 2.369 6.983 ( 0.000 0.000 2.369) 2.369 13.941 ( -0.000 0.000 1.645) 1.645 13.941 ( 0.000 -0.000 1.645) 1.645 14.710 ( 0.000 0.000 -3.084) 3.084 14.710 ( 0.000 0.000 -3.084) 3.084 16.612 ( 0.000 0.000 -2.244) 2.244 17.133 ( 0.000 0.000 -0.545) 0.545 ======================= Grid point 365 (71/100) ======================= q-point: ( 0.11 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( -1.534 -0.885 17.365) 17.455 1.520 ( 1.246 0.719 16.248) 16.312 1.806 ( -0.129 -0.075 5.577) 5.579 1.865 ( 1.197 0.691 5.187) 5.369 1.956 ( 2.292 1.323 1.325) 2.960 2.027 ( 3.003 1.734 5.993) 6.924 2.056 ( 1.883 1.087 -1.011) 2.398 2.175 ( 1.724 0.995 -6.428) 6.729 2.314 ( -0.614 -0.355 6.494) 6.533 2.437 ( 2.972 1.716 -2.350) 4.159 2.441 ( 1.330 0.768 -4.741) 4.984 2.836 ( -2.353 -1.359 -6.433) 6.984 2.961 ( -2.470 -1.426 -14.195) 14.479 3.102 ( 4.338 2.504 -14.753) 15.580 3.966 ( 4.172 2.409 -3.928) 6.216 6.174 ( -10.009 -5.779 7.380) 13.713 6.382 ( -0.254 -0.146 1.471) 1.500 6.628 ( 2.116 1.221 -1.213) 2.728 6.898 ( 4.906 2.833 -3.825) 6.835 6.968 ( -1.664 -0.961 1.962) 2.746 7.046 ( 4.268 2.464 1.580) 5.175 13.947 ( 0.194 0.112 1.512) 1.529 13.970 ( 2.683 1.549 2.016) 3.697 14.708 ( 0.041 0.023 -3.000) 3.001 14.818 ( 8.266 4.772 -4.087) 10.383 16.474 ( -11.184 -6.457 -2.062) 13.078 17.120 ( -0.960 -0.554 -0.383) 1.173 ======================= Grid point 366 (72/100) ======================= q-point: ( 0.22 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( -0.722 -0.417 15.366) 15.388 1.549 ( 1.325 0.765 14.152) 14.234 1.806 ( -0.160 -0.092 4.731) 4.735 1.852 ( -2.782 -1.606 -2.746) 4.226 1.989 ( 2.782 1.606 7.492) 8.152 2.094 ( -7.198 -4.156 -5.777) 10.122 2.141 ( 5.839 3.371 6.274) 9.209 2.208 ( 8.287 4.784 -1.369) 9.666 2.408 ( 6.842 3.950 4.145) 8.922 2.467 ( 0.693 0.400 -4.677) 4.745 2.512 ( 2.841 1.640 -8.283) 8.909 2.809 ( 0.415 0.240 0.508) 0.698 2.894 ( -3.025 -1.746 -11.652) 12.165 3.190 ( 2.857 1.650 -14.158) 14.537 4.100 ( 6.569 3.793 -4.022) 8.586 5.968 ( -6.939 -4.006 10.257) 13.016 6.383 ( 0.457 0.264 1.799) 1.875 6.595 ( -2.934 -1.694 -6.833) 7.626 6.905 ( -3.455 -1.995 1.654) 4.319 7.074 ( 7.609 4.393 -0.339) 8.793 7.154 ( 4.432 2.559 2.002) 5.496 13.950 ( 0.056 0.032 1.565) 1.566 14.071 ( 5.577 3.220 2.637) 6.958 14.712 ( 0.270 0.156 -3.127) 3.143 15.075 ( 12.129 7.003 -6.130) 15.288 16.101 ( -18.857 -10.887 -1.250) 21.809 17.091 ( -1.358 -0.784 -0.311) 1.598 ======================= Grid point 367 (73/100) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( 2.982 1.722 9.603) 10.202 1.580 ( 0.860 0.496 11.196) 11.240 1.771 ( -3.284 -1.896 -1.204) 3.979 1.776 ( -3.293 -1.901 0.952) 3.920 1.900 ( -7.158 -4.133 -4.145) 9.247 2.074 ( 3.756 2.168 8.758) 9.773 2.281 ( 4.964 2.866 5.404) 7.878 2.405 ( 6.265 3.617 -11.137) 13.281 2.479 ( 1.554 0.897 0.908) 2.010 2.523 ( 2.273 1.312 -1.553) 3.049 2.618 ( 6.136 3.543 0.137) 7.087 2.815 ( -3.548 -2.048 -8.697) 9.614 2.850 ( 2.443 1.410 2.220) 3.590 3.236 ( 0.910 0.525 -14.325) 14.364 4.259 ( 6.029 3.481 -4.090) 8.074 5.837 ( -4.011 -2.316 11.979) 12.843 6.408 ( 1.622 0.936 1.929) 2.689 6.529 ( -2.206 -1.274 -8.754) 9.117 6.807 ( -4.393 -2.536 1.526) 5.297 7.219 ( 3.910 2.257 1.633) 4.801 7.255 ( 3.999 2.309 1.476) 4.848 13.950 ( -0.083 -0.048 1.738) 1.741 14.236 ( 7.998 4.617 3.730) 9.960 14.720 ( 0.348 0.201 -3.367) 3.391 15.365 ( 11.257 6.499 -7.881) 15.200 15.610 ( -20.814 -12.017 -0.782) 24.047 17.058 ( -1.250 -0.722 -0.463) 1.516 ======================= Grid point 368 (74/100) ======================= q-point: ( 0.44 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.537 ( 3.237 1.869 2.987) 4.784 1.571 ( -1.711 -0.988 6.518) 6.811 1.643 ( -3.889 -2.245 -3.165) 5.494 1.718 ( -0.958 -0.553 4.899) 5.023 1.800 ( -2.110 -1.218 0.377) 2.466 2.161 ( 3.284 1.896 7.223) 8.158 2.354 ( 0.965 0.557 3.707) 3.871 2.409 ( -2.586 -1.493 -8.148) 8.678 2.584 ( 2.878 1.662 2.155) 3.961 2.631 ( 7.505 4.333 -5.707) 10.376 2.723 ( -3.972 -2.293 -5.464) 7.134 2.735 ( 2.797 1.615 1.491) 3.557 2.896 ( 0.873 0.504 1.586) 1.880 3.236 ( -0.789 -0.456 -14.691) 14.720 4.367 ( 2.530 1.461 -4.204) 5.120 5.768 ( -1.738 -1.003 12.978) 13.132 6.457 ( 2.169 1.252 1.624) 2.985 6.496 ( -0.401 -0.231 -9.731) 9.742 6.708 ( -3.304 -1.907 1.838) 4.235 7.269 ( 0.585 0.338 3.226) 3.296 7.329 ( 1.750 1.010 1.019) 2.263 13.946 ( -0.195 -0.113 1.944) 1.957 14.441 ( 8.096 4.674 5.077) 10.638 14.728 ( 0.284 0.164 -3.605) 3.620 15.143 ( -16.404 -9.471 2.400) 19.093 15.597 ( 7.595 4.385 -12.379) 15.171 17.035 ( -0.570 -0.329 -0.582) 0.879 ======================= Grid point 369 (75/100) ======================= q-point: (-0.44 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( -2.993 -1.728 4.445) 5.630 1.516 ( -2.426 -1.401 6.312) 6.906 1.710 ( 2.254 1.302 -4.469) 5.171 1.710 ( -0.059 -0.034 7.838) 7.838 1.816 ( 5.408 3.123 -0.005) 6.245 2.214 ( 0.286 0.165 2.277) 2.301 2.336 ( -2.221 -1.282 3.508) 4.346 2.337 ( -2.446 -1.412 -2.041) 3.485 2.621 ( -4.439 -2.563 -5.559) 7.562 2.637 ( 0.894 0.516 1.385) 1.727 2.731 ( -3.225 -1.862 1.658) 4.076 2.796 ( 6.039 3.487 -8.903) 11.309 2.887 ( -1.445 -0.834 1.821) 2.470 3.208 ( -1.367 -0.789 -14.325) 14.412 4.370 ( -2.312 -1.335 -4.330) 5.087 5.755 ( 0.690 0.399 13.230) 13.254 6.482 ( -0.643 -0.371 0.444) 0.866 6.509 ( 1.344 0.776 -9.886) 10.007 6.685 ( 1.822 1.052 3.003) 3.667 7.251 ( -2.116 -1.222 3.447) 4.225 7.336 ( -1.168 -0.674 1.323) 1.889 13.941 ( -0.243 -0.141 2.125) 2.144 14.494 ( -6.417 -3.705 3.233) 8.085 14.733 ( 0.119 0.068 -3.765) 3.768 14.950 ( 2.533 1.463 6.715) 7.325 15.737 ( 4.587 2.648 -14.822) 15.740 17.034 ( 0.516 0.298 -0.534) 0.799 ======================= Grid point 370 (76/100) ======================= q-point: (-0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( 1.650 0.952 12.582) 12.726 1.465 ( -1.715 -0.990 9.547) 9.750 1.710 ( 0.143 0.083 7.955) 7.957 1.752 ( 2.519 1.455 -3.599) 4.628 1.985 ( 6.595 3.808 -4.614) 8.904 2.149 ( -4.566 -2.636 -1.376) 5.450 2.255 ( -4.248 -2.453 3.846) 6.233 2.322 ( 0.209 0.120 2.150) 2.163 2.509 ( -4.700 -2.714 -4.474) 7.034 2.586 ( -7.244 -4.182 0.894) 8.412 2.612 ( -3.868 -2.233 -1.443) 4.693 2.843 ( -1.809 -1.044 2.187) 3.024 2.920 ( 4.206 2.428 -12.401) 13.318 3.172 ( -1.645 -0.950 -13.030) 13.168 4.265 ( -5.986 -3.456 -4.371) 8.178 5.807 ( 3.792 2.190 12.536) 13.279 6.448 ( -1.538 -0.888 0.068) 1.777 6.556 ( 2.387 1.378 -9.070) 9.479 6.769 ( 4.376 2.527 3.321) 6.047 7.170 ( -4.545 -2.624 2.750) 5.925 7.278 ( -3.494 -2.017 1.464) 4.292 13.936 ( -0.175 -0.101 2.213) 2.222 14.273 ( -9.184 -5.302 2.297) 10.850 14.733 ( -0.113 -0.065 -3.787) 3.789 15.056 ( 1.827 1.055 5.154) 5.569 15.881 ( 8.901 5.139 -12.291) 16.022 17.058 ( 1.303 0.752 -0.421) 1.562 ======================= Grid point 371 (77/100) ======================= q-point: (-0.22 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( -0.590 -0.341 13.166) 13.183 1.522 ( 2.445 1.412 18.791) 19.001 1.722 ( 0.959 0.554 7.449) 7.530 1.841 ( 4.682 2.703 -3.830) 6.625 2.035 ( -4.549 -2.626 2.286) 5.729 2.060 ( -1.970 -1.138 -2.080) 3.083 2.158 ( -3.277 -1.892 2.731) 4.667 2.300 ( -2.700 -1.559 -3.225) 4.485 2.400 ( -6.177 -3.566 4.136) 8.245 2.415 ( -2.392 -1.381 -1.927) 3.368 2.518 ( -3.310 -1.911 -6.537) 7.573 2.809 ( -0.746 -0.430 -0.296) 0.910 2.998 ( 2.244 1.295 -14.665) 14.892 3.123 ( -2.554 -1.475 -12.248) 12.598 4.105 ( -6.713 -3.876 -4.250) 8.840 5.942 ( 7.426 4.288 10.708) 13.718 6.419 ( -0.882 -0.509 0.190) 1.036 6.615 ( 2.238 1.292 -6.751) 7.229 6.872 ( 3.904 2.254 3.144) 5.496 7.036 ( -6.383 -3.685 0.757) 7.409 7.175 ( -4.797 -2.770 1.404) 5.715 13.933 ( 0.002 0.001 2.138) 2.138 14.089 ( -6.029 -3.481 2.022) 7.250 14.727 ( -0.325 -0.188 -3.632) 3.652 14.983 ( -6.831 -3.944 -1.365) 8.005 16.175 ( 14.042 8.107 -5.319) 17.064 17.091 ( 1.388 0.801 -0.346) 1.640 ======================= Grid point 372 (78/100) ======================= q-point: (-0.11 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( 1.073 0.619 15.808) 15.856 1.534 ( -1.610 -0.929 18.726) 18.818 1.762 ( 2.428 1.402 6.553) 7.128 1.935 ( -3.622 -2.091 6.250) 7.520 1.947 ( -5.171 -2.985 1.071) 6.066 1.964 ( 4.258 2.458 -0.912) 5.001 2.063 ( -3.007 -1.736 2.797) 4.459 2.204 ( -4.447 -2.568 -6.817) 8.535 2.333 ( -0.486 -0.280 6.995) 7.018 2.394 ( 0.147 0.085 -1.812) 1.820 2.458 ( -2.219 -1.281 -5.047) 5.661 2.827 ( 2.484 1.434 -6.478) 7.085 3.028 ( 0.187 0.108 -15.894) 15.896 3.051 ( -3.129 -1.807 -13.081) 13.571 3.967 ( -4.289 -2.476 -3.984) 6.356 6.162 ( 10.493 6.058 7.576) 14.290 6.403 ( -0.515 -0.297 0.538) 0.802 6.627 ( -2.794 -1.613 -0.272) 3.238 6.893 ( -3.882 -2.241 -4.385) 6.271 6.949 ( 2.360 1.363 2.796) 3.904 7.058 ( -4.591 -2.650 1.293) 5.456 13.936 ( 0.185 0.107 1.906) 1.918 13.981 ( -2.989 -1.726 1.670) 3.834 14.718 ( -0.387 -0.223 -3.348) 3.377 14.799 ( -6.854 -3.957 -3.246) 8.555 16.483 ( 10.096 5.829 -2.558) 11.936 17.120 ( 0.932 0.538 -0.409) 1.151 ======================= Grid point 374 (79/100) ======================= q-point: ( 0.11 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( -1.044 -0.527 15.566) 15.610 1.548 ( 0.752 1.004 16.814) 16.860 1.753 ( 1.401 -2.533 5.393) 6.120 1.916 ( 0.758 -4.953 -2.909) 5.794 1.968 ( -1.579 5.772 5.354) 8.029 2.040 ( 4.069 1.811 0.253) 4.461 2.155 ( 3.831 5.955 3.386) 7.848 2.203 ( -4.773 1.328 -3.427) 6.024 2.379 ( 3.165 5.707 4.282) 7.806 2.441 ( 4.111 0.844 -3.254) 5.310 2.488 ( 0.224 2.537 -7.784) 8.191 2.806 ( -0.097 -0.378 -1.392) 1.446 2.960 ( -4.395 0.117 -13.424) 14.126 3.143 ( 3.769 1.468 -13.622) 14.210 4.061 ( 3.484 6.347 -4.101) 8.321 6.004 ( -3.887 -8.552 9.827) 13.595 6.397 ( -0.896 1.128 1.036) 1.775 6.620 ( -1.813 -1.891 -5.833) 6.394 6.910 ( -0.808 -3.804 2.464) 4.603 7.011 ( 5.268 6.632 -0.585) 8.490 7.134 ( 2.012 5.052 1.659) 5.685 13.949 ( 1.066 0.251 1.782) 2.092 14.034 ( 1.601 4.304 2.230) 5.105 14.725 ( -0.008 1.347 -3.291) 3.556 14.963 ( 7.735 8.103 -3.971) 11.885 16.242 ( -10.688 -14.640 -2.852) 18.349 17.100 ( -0.787 -1.313 -0.319) 1.564 ======================= Grid point 375 (80/100) ======================= q-point: ( 0.22 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( 0.790 1.130 12.239) 12.316 1.588 ( 1.095 2.607 13.365) 13.661 1.732 ( -0.723 -3.621 0.101) 3.694 1.879 ( -0.841 -1.375 0.137) 1.617 2.000 ( -2.577 2.761 3.925) 5.447 2.041 ( -5.752 -1.558 -1.866) 6.244 2.161 ( 7.742 -0.337 -0.195) 7.752 2.360 ( 6.444 8.436 3.301) 11.117 2.443 ( 1.652 -2.810 -3.610) 4.864 2.512 ( 0.768 3.640 -2.373) 4.413 2.592 ( 4.483 7.938 -2.749) 9.522 2.815 ( 0.897 -0.300 1.535) 1.803 2.886 ( -3.697 0.767 -9.882) 10.579 3.206 ( 2.371 -0.173 -13.747) 13.951 4.207 ( 4.890 5.906 -4.165) 8.726 5.869 ( -3.220 -4.729 11.643) 12.972 6.404 ( 0.216 1.583 1.512) 2.200 6.555 ( -2.436 -1.962 -8.221) 8.796 6.835 ( -2.563 -4.367 1.952) 5.427 7.172 ( 5.141 4.570 0.499) 6.897 7.223 ( 2.529 3.601 2.287) 4.959 13.966 ( -0.278 1.454 1.690) 2.247 14.136 ( 5.566 2.843 3.143) 6.996 14.746 ( -0.276 3.060 -3.145) 4.397 15.214 ( 11.324 5.201 -4.946) 13.407 15.829 ( -17.257 -13.721 -3.252) 22.285 17.069 ( -1.030 -1.304 -0.385) 1.706 ======================= Grid point 376 (81/100) ======================= q-point: ( 0.33 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.488 ( 4.140 3.347 6.599) 8.479 1.623 ( -1.183 3.275 8.997) 9.647 1.657 ( -2.434 -3.905 -0.561) 4.635 1.832 ( -7.284 -1.683 -2.910) 8.022 1.858 ( -4.938 4.306 1.100) 6.644 2.083 ( 5.031 -1.030 6.954) 8.645 2.279 ( 5.502 -1.807 -2.179) 6.188 2.412 ( -0.206 -4.326 -3.954) 5.864 2.544 ( 5.199 4.954 1.524) 7.341 2.585 ( 2.179 5.738 -0.519) 6.160 2.706 ( 0.279 1.979 1.546) 2.526 2.813 ( -1.017 3.434 -8.368) 9.103 2.873 ( 0.778 0.442 1.035) 1.368 3.224 ( 0.778 -1.698 -14.151) 14.274 4.338 ( 3.457 3.697 -4.255) 6.612 5.787 ( -1.927 -2.140 12.826) 13.146 6.439 ( 1.447 1.881 1.345) 2.728 6.506 ( -1.132 -0.814 -9.132) 9.238 6.736 ( -3.072 -4.116 1.823) 5.450 7.268 ( 1.292 2.318 2.416) 3.589 7.301 ( 2.750 1.894 1.470) 3.649 13.971 ( -1.192 2.021 1.910) 3.025 14.284 ( 8.675 -0.424 3.864) 9.506 14.780 ( -0.538 5.354 -2.141) 5.792 15.354 ( -14.153 -10.059 5.303) 18.155 15.473 ( 6.391 2.118 -15.570) 16.963 17.040 ( -0.696 -1.024 -0.530) 1.347 ======================= Grid point 377 (82/100) ======================= q-point: ( 0.44 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.532 ( -3.784 -0.428 2.482) 4.546 1.597 ( -4.218 2.235 7.601) 8.976 1.657 ( 4.504 3.172 -1.307) 5.662 1.720 ( -2.863 -0.503 1.098) 3.107 1.846 ( -2.038 5.856 1.955) 6.501 2.168 ( 5.608 -1.601 5.553) 8.053 2.294 ( -0.639 -3.851 -4.223) 5.751 2.359 ( -0.580 -4.425 -0.762) 4.528 2.639 ( -0.947 1.498 3.419) 3.851 2.661 ( 2.224 0.372 -4.733) 5.243 2.716 ( 1.477 3.031 2.154) 4.001 2.823 ( -3.352 3.368 -5.449) 7.230 2.893 ( 0.556 0.353 -0.421) 0.781 3.206 ( -0.076 -2.250 -14.261) 14.438 4.392 ( -0.355 0.822 -4.370) 4.461 5.753 ( -0.374 -0.376 13.383) 13.394 6.479 ( 1.060 0.667 -2.660) 2.939 6.500 ( 0.064 0.446 -6.281) 6.297 6.664 ( -0.057 -2.010 2.489) 3.200 7.282 ( -1.362 0.843 3.185) 3.565 7.341 ( 0.284 0.109 1.426) 1.458 13.967 ( -1.499 2.125 2.130) 3.361 14.392 ( 5.679 -7.187 3.301) 9.737 14.860 ( 1.093 9.929 0.639) 10.010 14.999 ( -12.688 -3.666 0.689) 13.225 15.629 ( 7.584 -1.522 -13.390) 15.464 17.027 ( 0.214 -0.449 -0.560) 0.749 ======================= Grid point 379 (83/100) ======================= q-point: (-0.44 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( -2.941 -0.235 7.339) 7.909 1.555 ( -3.864 4.624 9.183) 10.984 1.693 ( 0.496 -0.799 1.529) 1.795 1.747 ( 1.788 2.321 0.880) 3.060 1.932 ( 3.536 6.511 -1.863) 7.640 2.201 ( -2.665 -5.855 -1.418) 6.587 2.248 ( 2.161 1.784 2.118) 3.513 2.289 ( -0.626 -6.297 -0.301) 6.335 2.575 ( -4.725 -0.415 -0.396) 4.760 2.665 ( -5.783 -3.607 1.879) 7.069 2.703 ( -3.291 3.535 -1.264) 4.992 2.823 ( 1.565 -2.153 -1.733) 3.177 2.900 ( 0.078 2.335 -7.233) 7.601 3.184 ( -0.396 -1.002 -13.437) 13.480 4.342 ( -4.771 -1.224 -4.412) 6.612 5.770 ( 2.060 0.969 13.135) 13.331 6.468 ( -1.927 -0.918 0.514) 2.195 6.519 ( 2.275 0.128 -9.726) 9.990 6.710 ( 4.406 1.311 3.040) 5.512 7.238 ( -3.999 0.108 2.878) 4.928 7.315 ( -2.355 -1.161 1.665) 3.109 13.962 ( -1.518 2.036 2.203) 3.362 14.313 ( -3.310 -9.111 2.680) 10.058 14.818 ( -6.748 3.122 -3.652) 8.284 15.036 ( 4.642 7.381 6.499) 10.875 15.732 ( 8.149 -3.201 -14.299) 16.766 17.039 ( 1.226 0.115 -0.475) 1.320 ======================= Grid point 380 (84/100) ======================= q-point: (-0.33 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( -0.211 -0.966 12.327) 12.367 1.551 ( -2.046 4.165 14.371) 15.102 1.712 ( 1.369 0.631 3.977) 4.253 1.812 ( 2.603 3.754 -1.364) 4.768 2.044 ( 2.200 2.035 -3.215) 4.395 2.084 ( -4.243 -3.395 2.460) 5.965 2.200 ( -0.257 -5.814 -2.146) 6.203 2.301 ( -1.712 2.077 0.937) 2.850 2.446 ( -5.822 -2.798 1.481) 6.627 2.527 ( -5.338 -0.724 -1.071) 5.493 2.604 ( -8.342 -0.351 -4.348) 9.414 2.814 ( -0.157 -0.997 2.105) 2.334 2.942 ( 2.685 -1.022 -12.557) 12.882 3.167 ( -1.622 0.936 -12.801) 12.938 4.210 ( -7.527 -1.566 -4.319) 8.818 5.852 ( 5.517 1.800 11.943) 13.278 6.426 ( -1.267 -1.215 0.552) 1.840 6.569 ( 3.101 -0.085 -8.376) 8.932 6.815 ( 4.853 1.736 2.882) 5.905 7.143 ( -6.594 0.226 1.601) 6.790 7.238 ( -4.384 -1.582 1.750) 4.979 13.955 ( -1.301 1.634 2.071) 2.942 14.152 ( -5.424 -4.678 2.545) 7.601 14.759 ( -2.808 0.934 -3.657) 4.705 15.096 ( -5.330 3.549 0.612) 6.433 15.927 ( 16.303 -1.139 -7.994) 18.193 17.068 ( 1.682 0.261 -0.377) 1.743 ======================= Grid point 385 (85/100) ======================= q-point: ( 0.22 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.462 ( 2.646 3.251 8.211) 9.219 1.634 ( 2.303 1.097 11.476) 11.756 1.682 ( -1.392 -0.688 -1.721) 2.318 1.818 ( 3.251 -3.113 2.235) 5.025 2.011 ( -3.481 -1.214 -1.091) 3.845 2.100 ( -5.960 4.984 2.772) 8.248 2.150 ( 3.369 -0.396 -5.381) 6.361 2.332 ( 2.687 -5.025 -1.623) 5.925 2.556 ( 1.817 7.027 4.535) 8.558 2.610 ( 1.945 6.082 -0.190) 6.388 2.745 ( 0.757 4.935 -1.101) 5.112 2.789 ( 1.368 -1.406 -0.731) 2.093 2.913 ( -0.865 1.724 -8.341) 8.561 3.187 ( 0.760 -1.475 -13.217) 13.320 4.326 ( 2.787 5.048 -4.400) 7.253 5.788 ( -1.006 -2.830 12.966) 13.309 6.447 ( 0.329 2.456 0.859) 2.622 6.516 ( -1.360 -1.703 -9.121) 9.378 6.733 ( -2.067 -5.088 2.372) 5.982 7.254 ( 3.243 3.167 1.716) 4.847 7.293 ( 0.830 2.918 2.314) 3.815 14.002 ( 1.514 1.737 2.004) 3.054 14.192 ( 0.533 2.592 3.261) 4.200 14.830 ( 1.148 4.612 -1.772) 5.072 15.233 ( 9.273 -4.296 1.950) 10.404 15.607 ( -13.188 -5.939 -12.106) 18.862 17.040 ( -0.724 -1.313 -0.467) 1.571 ======================= Grid point 386 (86/100) ======================= q-point: ( 0.33 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.566 ( 3.041 3.683 5.351) 7.173 1.617 ( -1.734 -0.018 2.283) 2.867 1.677 ( -0.714 0.566 4.497) 4.588 1.828 ( -4.425 2.410 -0.163) 5.042 1.955 ( -0.682 3.677 -0.121) 3.742 2.054 ( -0.848 -0.935 3.749) 3.956 2.220 ( 5.152 -3.480 -6.069) 8.688 2.303 ( 0.165 -5.373 -1.643) 5.621 2.627 ( 0.965 2.706 5.614) 6.307 2.712 ( -2.449 0.799 0.261) 2.589 2.719 ( 2.071 5.323 1.686) 5.955 2.848 ( 1.555 -1.915 2.042) 3.202 2.941 ( -0.937 6.375 -10.867) 12.634 3.167 ( 0.456 -3.738 -13.476) 13.992 4.401 ( 1.013 2.133 -4.523) 5.103 5.755 ( -0.497 -0.909 13.619) 13.658 6.475 ( 0.025 0.788 -6.691) 6.737 6.504 ( 0.766 1.431 -1.999) 2.575 6.645 ( -1.585 -4.343 2.273) 5.152 7.310 ( 0.003 1.662 2.486) 2.991 7.331 ( 1.094 0.868 2.051) 2.481 14.033 ( -1.538 3.908 2.268) 4.774 14.230 ( 4.237 -4.147 3.234) 6.753 14.888 ( 0.982 3.107 4.187) 5.306 15.226 ( -8.610 -0.266 -3.257) 9.209 15.465 ( 4.678 -3.295 -13.218) 14.404 17.019 ( -0.203 -0.785 -0.539) 0.974 ======================= Grid point 387 (87/100) ======================= q-point: (-0.56 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( -4.859 1.071 4.712) 6.853 1.643 ( -0.571 0.637 8.516) 8.559 1.682 ( 1.264 -0.369 -0.998) 1.652 1.774 ( -3.538 5.855 1.036) 6.919 1.991 ( -1.745 4.684 0.211) 5.003 2.086 ( 6.053 -3.026 0.350) 6.776 2.220 ( -0.656 -7.645 -2.450) 8.055 2.263 ( 1.264 0.482 -2.703) 3.022 2.643 ( -1.736 -0.520 5.299) 5.601 2.691 ( -1.020 1.846 0.635) 2.203 2.788 ( -0.326 3.220 1.179) 3.445 2.799 ( -2.347 -3.687 1.389) 4.586 2.957 ( -3.511 2.959 -10.759) 11.698 3.156 ( 2.099 -1.803 -13.231) 13.517 4.402 ( -2.283 0.149 -4.549) 5.092 5.752 ( 0.680 0.178 13.668) 13.686 6.486 ( 1.098 -0.176 -10.472) 10.531 6.503 ( -2.547 -0.037 1.445) 2.928 6.638 ( 4.018 -0.350 2.580) 4.788 7.303 ( -2.214 1.012 2.580) 3.547 7.336 ( -0.841 -0.517 2.071) 2.294 14.030 ( -2.856 3.332 2.366) 4.986 14.237 ( 2.102 -6.080 2.976) 7.088 14.911 ( -1.122 -1.590 5.593) 5.921 15.129 ( -4.736 11.139 -4.434) 12.891 15.536 ( 7.328 -6.927 -13.280) 16.674 17.019 ( 0.754 -0.200 -0.524) 0.940 ======================= Grid point 395 (88/100) ======================= q-point: ( 0.33 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( -0.876 -1.753 5.860) 6.179 1.625 ( 0.876 1.753 5.860) 6.179 1.654 ( 0.000 -0.000 -0.229) 0.229 1.928 ( -2.829 -5.657 0.775) 6.372 1.928 ( 2.829 5.657 0.775) 6.372 2.059 ( 0.000 -0.000 -0.385) 0.385 2.206 ( -1.328 -2.657 -3.640) 4.698 2.206 ( 1.328 2.657 -3.640) 4.698 2.644 ( -0.000 -0.000 7.201) 7.201 2.761 ( -1.202 -2.403 0.024) 2.687 2.761 ( 1.202 2.403 0.024) 2.687 2.811 ( 0.000 -0.000 5.457) 5.457 3.069 ( -2.432 -4.864 -12.744) 13.856 3.069 ( 2.432 4.864 -12.744) 13.856 4.423 ( -0.000 -0.000 -4.645) 4.645 5.747 ( -0.000 -0.000 13.913) 13.913 6.476 ( -0.000 -0.000 -11.059) 11.059 6.562 ( -1.541 -3.082 2.249) 4.115 6.562 ( 1.541 3.082 2.249) 4.115 7.334 ( -0.278 -0.555 2.367) 2.447 7.334 ( 0.278 0.555 2.367) 2.447 14.129 ( -2.288 -4.576 2.742) 5.804 14.129 ( 2.288 4.576 2.742) 5.804 14.905 ( -0.000 -0.000 8.253) 8.253 15.336 ( -3.901 -7.803 -10.306) 13.502 15.336 ( 3.901 7.803 -10.306) 13.502 17.011 ( -0.000 -0.000 -0.540) 0.540 ======================= Grid point 455 (89/100) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( 0.000 0.000 0.000) 0.000 1.728 ( 0.000 -0.000 0.000) 0.000 1.865 ( 0.000 0.000 0.000) 0.000 1.865 ( 0.000 0.000 0.000) 0.000 1.971 ( 0.000 0.000 0.000) 0.000 2.028 ( 0.000 0.000 -0.000) 0.000 2.028 ( 0.000 0.000 -0.000) 0.000 2.055 ( 0.000 -0.000 0.000) 0.000 2.346 ( 0.000 0.000 0.000) 0.000 2.346 ( 0.000 -0.000 0.000) 0.000 2.530 ( 0.000 -0.000 0.000) 0.000 2.737 ( 0.000 0.000 0.000) 0.000 2.826 ( 0.000 0.000 0.000) 0.000 2.826 ( 0.000 -0.000 0.000) 0.000 3.870 ( 0.000 0.000 0.000) 0.000 6.402 ( -0.000 0.000 0.000) 0.000 6.402 ( 0.000 0.000 0.000) 0.000 6.672 ( 0.000 0.000 -0.000) 0.000 6.685 ( -0.000 0.000 0.000) 0.000 7.008 ( 0.000 0.000 0.000) 0.000 7.008 ( 0.000 -0.000 0.000) 0.000 13.960 ( 0.000 0.000 0.000) 0.000 13.960 ( 0.000 0.000 0.000) 0.000 14.676 ( 0.000 -0.000 0.000) 0.000 14.676 ( 0.000 -0.000 0.000) 0.000 16.588 ( 0.000 0.000 0.000) 0.000 17.126 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 457 (90/100) ======================= q-point: ( 0.11 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( -1.635 -0.944 -5.660) 5.966 1.746 ( -0.140 -0.081 8.714) 8.716 1.868 ( 0.106 0.061 1.342) 1.348 1.895 ( 2.071 1.196 -3.670) 4.381 1.992 ( -1.400 -0.808 -2.599) 3.061 1.996 ( 1.303 0.752 -3.846) 4.130 2.065 ( 3.333 1.925 5.653) 6.839 2.111 ( 3.323 1.918 0.049) 3.837 2.351 ( 0.840 0.485 0.757) 1.230 2.369 ( 1.769 1.021 -0.491) 2.101 2.447 ( -3.998 -2.308 -0.732) 4.674 2.761 ( 1.831 1.057 0.188) 2.122 2.822 ( -0.391 -0.225 2.022) 2.071 2.907 ( 4.727 2.729 -1.670) 5.708 3.922 ( 4.136 2.388 0.025) 4.776 6.257 ( -8.074 -4.662 -0.468) 9.335 6.403 ( 0.126 0.072 0.512) 0.532 6.615 ( -3.923 -2.265 0.342) 4.543 6.844 ( 9.255 5.343 -0.396) 10.694 6.984 ( -2.005 -1.157 -0.446) 2.357 7.070 ( 4.320 2.494 0.363) 5.001 13.961 ( 0.060 0.034 -0.315) 0.322 13.996 ( 3.012 1.739 0.294) 3.490 14.678 ( 0.137 0.079 0.290) 0.330 14.767 ( 7.092 4.094 -0.462) 8.202 16.455 ( -10.658 -6.153 0.185) 12.308 17.116 ( -0.861 -0.497 0.006) 0.994 ======================= Grid point 459 (91/100) ======================= q-point: ( 0.22 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( -1.630 -0.941 -6.716) 6.975 1.693 ( -3.287 -1.898 10.413) 11.083 1.873 ( 0.408 0.235 3.081) 3.116 1.883 ( -5.824 -3.363 -14.319) 15.819 1.944 ( -1.331 -0.769 7.500) 7.656 2.030 ( 1.647 0.951 -7.756) 7.986 2.171 ( 4.847 2.799 7.977) 9.745 2.226 ( 5.816 3.358 -0.035) 6.716 2.403 ( 2.695 1.556 0.123) 3.114 2.420 ( 2.216 1.279 -1.025) 2.756 2.452 ( 5.653 3.264 0.023) 6.527 2.806 ( -0.972 -0.561 2.930) 3.137 2.816 ( 2.512 1.450 0.125) 2.903 3.004 ( 2.974 1.717 -2.164) 4.059 4.056 ( 6.569 3.793 0.115) 7.587 6.084 ( -5.905 -3.409 -0.967) 6.887 6.412 ( 0.668 0.386 0.872) 1.164 6.513 ( -4.222 -2.437 0.914) 4.960 6.914 ( -3.670 -2.119 -0.789) 4.311 7.056 ( 7.911 4.568 -1.074) 9.198 7.184 ( 4.736 2.734 0.580) 5.499 13.963 ( 0.097 0.056 -0.469) 0.482 14.106 ( 6.102 3.523 0.508) 7.064 14.682 ( 0.195 0.112 0.433) 0.488 14.981 ( 9.603 5.544 -2.101) 11.286 16.108 ( -17.053 -9.846 1.603) 19.757 17.087 ( -1.388 -0.801 0.008) 1.602 ======================= Grid point 461 (92/100) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( -1.457 -0.841 -5.114) 5.384 1.630 ( -1.501 -0.866 8.109) 8.292 1.700 ( -7.584 -4.378 -9.211) 12.709 1.889 ( 0.866 0.500 3.135) 3.291 1.891 ( -3.273 -1.890 3.714) 5.299 2.074 ( 1.897 1.095 -7.036) 7.369 2.279 ( 3.802 2.195 6.618) 7.942 2.344 ( 3.762 2.172 -2.215) 4.876 2.467 ( 1.588 0.917 -1.502) 2.371 2.510 ( 5.421 3.130 3.496) 7.170 2.624 ( 6.986 4.033 -0.189) 8.068 2.777 ( -1.274 -0.736 2.573) 2.964 2.874 ( 2.207 1.274 -0.230) 2.559 3.048 ( 0.774 0.447 -2.157) 2.335 4.215 ( 5.982 3.453 0.153) 6.909 5.976 ( -3.145 -1.816 -1.163) 3.813 6.422 ( -3.096 -1.787 1.116) 3.745 6.439 ( 1.583 0.914 0.977) 2.073 6.814 ( -4.373 -2.525 -0.926) 5.134 7.215 ( 5.076 2.931 -1.437) 6.035 7.285 ( 3.433 1.982 0.755) 4.036 13.965 ( 0.092 0.053 -0.400) 0.414 14.290 ( 9.045 5.222 1.032) 10.495 14.687 ( 0.155 0.089 0.371) 0.412 15.168 ( 3.794 2.190 -7.245) 8.466 15.700 ( -14.428 -8.330 6.219) 17.783 17.053 ( -1.333 -0.770 -0.019) 1.540 ======================= Grid point 463 (93/100) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( -3.145 -1.816 -3.229) 4.860 1.598 ( -0.622 -0.359 -1.868) 2.001 1.624 ( 0.450 0.260 3.392) 3.431 1.812 ( -2.427 -1.401 0.493) 2.846 1.907 ( 0.457 0.264 1.211) 1.321 2.111 ( 0.889 0.513 -2.780) 2.964 2.343 ( 1.390 0.803 2.773) 3.204 2.409 ( 1.458 0.842 -0.974) 1.945 2.494 ( 0.624 0.360 -0.947) 1.190 2.613 ( 2.417 1.395 2.165) 3.532 2.749 ( 2.921 1.686 -0.051) 3.373 2.751 ( -0.670 -0.387 1.089) 1.335 2.915 ( 0.913 0.527 -0.298) 1.096 3.051 ( -0.168 -0.097 -1.069) 1.087 4.321 ( 2.414 1.394 0.071) 2.789 5.928 ( -0.945 -0.545 -0.547) 1.220 6.370 ( -1.150 -0.664 0.521) 1.426 6.480 ( 1.446 0.835 0.579) 1.767 6.722 ( -2.594 -1.498 -0.565) 3.048 7.298 ( 1.751 1.011 -0.752) 2.157 7.343 ( 1.244 0.718 0.437) 1.501 13.967 ( 0.038 0.022 -0.155) 0.161 14.520 ( 8.430 4.867 1.559) 9.858 14.689 ( 0.057 0.033 0.144) 0.158 15.070 ( -8.615 -4.974 -6.061) 11.649 15.539 ( -0.521 -0.301 4.508) 4.548 17.029 ( -0.571 -0.330 -0.020) 0.659 ======================= Grid point 475 (94/100) ======================= q-point: ( 0.11 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 207 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( -1.068 -1.850 0.000) 2.137 1.728 ( -1.509 -2.614 0.000) 3.018 1.885 ( -0.610 -1.056 0.000) 1.219 1.895 ( 0.707 1.224 -0.000) 1.414 1.951 ( -0.329 -0.570 0.000) 0.658 2.067 ( -0.731 -1.266 0.000) 1.462 2.077 ( 1.426 2.471 -0.000) 2.853 2.207 ( 4.257 7.373 -0.000) 8.514 2.362 ( 0.112 0.193 0.000) 0.223 2.422 ( 2.045 3.542 0.000) 4.090 2.429 ( 1.946 3.370 0.000) 3.892 2.792 ( 0.641 1.111 0.000) 1.282 2.821 ( 0.363 0.629 0.000) 0.726 2.980 ( 1.977 3.424 0.000) 3.954 4.015 ( 3.565 6.174 0.000) 7.130 6.125 ( -3.816 -6.610 0.000) 7.633 6.407 ( 0.223 0.386 0.000) 0.446 6.541 ( -2.472 -4.281 0.000) 4.943 6.936 ( -1.838 -3.184 0.000) 3.676 7.004 ( 4.871 8.437 0.000) 9.743 7.153 ( 2.783 4.820 0.000) 5.565 13.969 ( 0.384 0.666 0.000) 0.768 14.059 ( 2.463 4.266 0.000) 4.926 14.688 ( 0.508 0.880 0.000) 1.016 14.915 ( 5.389 9.334 0.000) 10.778 16.215 ( -9.250 -16.022 0.000) 18.500 17.096 ( -0.757 -1.311 0.000) 1.514 ======================= Grid point 477 (95/100) ======================= q-point: ( 0.22 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.629 ( -1.159 -1.800 -1.637) 2.695 1.653 ( -2.481 -2.586 2.941) 4.636 1.834 ( -6.513 1.051 -6.923) 9.563 1.907 ( -1.236 1.492 6.190) 6.487 1.924 ( -1.631 -1.032 -2.912) 3.494 2.033 ( 2.165 -1.151 -1.167) 2.715 2.164 ( 5.995 -1.341 3.842) 7.246 2.331 ( -0.095 1.342 -3.912) 4.137 2.414 ( 6.677 5.149 3.445) 9.108 2.501 ( 1.800 4.590 0.114) 4.932 2.576 ( 5.296 7.378 -0.165) 9.084 2.786 ( -0.588 -1.098 1.339) 1.829 2.858 ( 1.265 1.963 0.165) 2.342 3.033 ( 1.246 0.811 -1.279) 1.961 4.161 ( 4.976 5.745 0.083) 7.601 6.009 ( -3.087 -3.361 -0.643) 4.609 6.418 ( 0.316 -0.387 0.613) 0.791 6.458 ( -2.093 -1.822 0.533) 2.826 6.851 ( -3.261 -3.846 -0.492) 5.066 7.168 ( 4.648 5.557 -0.770) 7.285 7.253 ( 3.075 3.462 0.403) 4.648 13.982 ( -0.430 1.726 -0.302) 1.804 14.177 ( 6.365 2.951 0.446) 7.031 14.714 ( 0.098 2.993 0.354) 3.015 15.118 ( 6.090 6.956 -2.769) 9.650 15.830 ( -13.154 -15.885 2.257) 20.747 17.064 ( -1.089 -1.350 -0.005) 1.735 ======================= Grid point 479 (96/100) ======================= q-point: ( 0.33 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( -1.811 -0.997 -4.326) 4.795 1.621 ( 0.363 0.379 5.479) 5.504 1.713 ( -7.941 3.950 -5.239) 10.301 1.844 ( -3.269 -2.373 2.147) 4.575 1.929 ( -0.676 2.880 1.060) 3.143 2.085 ( 3.086 -0.255 -2.366) 3.897 2.242 ( 5.062 -3.915 4.969) 8.102 2.336 ( 2.815 -3.685 -4.700) 6.603 2.545 ( -0.343 6.280 0.938) 6.359 2.611 ( 3.855 5.981 3.423) 7.896 2.717 ( 2.852 3.598 -1.142) 4.732 2.767 ( -0.371 0.206 1.289) 1.358 2.894 ( 1.285 0.425 -0.234) 1.374 3.044 ( 0.305 -0.865 -1.374) 1.652 4.291 ( 3.465 3.513 0.089) 4.935 5.944 ( -1.585 -1.081 -0.700) 2.043 6.377 ( -1.286 -2.207 0.734) 2.658 6.470 ( 1.290 1.883 0.577) 2.354 6.749 ( -3.184 -3.618 -0.621) 4.860 7.279 ( 2.511 3.014 -0.964) 4.039 7.327 ( 1.877 1.807 0.567) 2.666 13.989 ( -1.063 2.270 -0.248) 2.518 14.337 ( 9.339 -1.074 0.800) 9.435 14.763 ( 0.079 7.122 0.963) 7.188 15.183 ( -6.568 -0.971 -8.953) 11.146 15.517 ( -2.599 -8.402 7.430) 11.514 17.034 ( -0.749 -1.035 -0.022) 1.278 ======================= Grid point 481 (97/100) ======================= q-point: ( 0.44 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 207 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( -1.042 1.804 0.000) 2.084 1.640 ( -0.666 1.153 0.000) 1.332 1.659 ( -3.284 5.687 0.000) 6.567 1.788 ( 0.398 -0.689 0.000) 0.796 1.939 ( -1.499 2.596 -0.000) 2.998 2.115 ( 0.225 -0.389 0.000) 0.450 2.263 ( 3.938 -6.820 -0.000) 7.875 2.348 ( 2.800 -4.850 0.000) 5.600 2.573 ( -2.965 5.136 0.000) 5.930 2.680 ( -1.966 3.406 0.000) 3.932 2.751 ( -0.297 0.515 -0.000) 0.595 2.779 ( -0.804 1.392 0.000) 1.608 2.909 ( 0.619 -1.073 0.000) 1.239 3.040 ( 0.621 -1.075 0.000) 1.241 4.343 ( -0.388 0.672 0.000) 0.776 5.925 ( -0.128 0.221 0.000) 0.256 6.352 ( 0.515 -0.893 0.000) 1.031 6.501 ( -0.576 0.998 0.000) 1.152 6.691 ( 0.818 -1.417 0.000) 1.636 7.318 ( -0.521 0.902 0.000) 1.042 7.354 ( -0.160 0.277 0.000) 0.320 13.992 ( -1.355 2.348 0.000) 2.711 14.432 ( 4.730 -8.193 0.000) 9.460 14.860 ( -5.887 10.197 0.000) 11.775 15.000 ( 0.309 -0.535 -0.000) 0.617 15.493 ( 2.432 -4.212 0.000) 4.863 17.021 ( 0.241 -0.417 0.000) 0.482 ======================= Grid point 497 (98/100) ======================= q-point: ( 0.22 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 207 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( -0.143 -0.247 0.000) 0.285 1.614 ( -0.200 -0.347 -0.000) 0.400 1.854 ( -1.604 -2.779 0.000) 3.208 1.898 ( 0.215 0.373 0.000) 0.431 1.948 ( 0.280 0.484 -0.000) 0.559 1.991 ( 0.312 0.540 0.000) 0.623 2.174 ( 0.902 1.563 0.000) 1.805 2.279 ( -2.216 -3.839 0.000) 4.433 2.593 ( 3.491 6.046 0.000) 6.981 2.600 ( 4.468 7.738 0.000) 8.936 2.716 ( 3.095 5.360 0.000) 6.190 2.760 ( -0.721 -1.249 -0.000) 1.443 2.890 ( 0.574 0.995 0.000) 1.149 3.033 ( -0.453 -0.785 0.000) 0.907 4.277 ( 2.830 4.902 0.000) 5.660 5.954 ( -1.033 -1.789 0.000) 2.066 6.375 ( -1.430 -2.476 0.000) 2.859 6.469 ( 1.106 1.916 0.000) 2.213 6.759 ( -2.724 -4.717 0.000) 5.447 7.272 ( 2.376 4.115 0.000) 4.752 7.318 ( 1.508 2.611 0.000) 3.015 14.025 ( 1.215 2.105 0.000) 2.431 14.230 ( 1.305 2.260 0.000) 2.609 14.801 ( 2.985 5.171 0.000) 5.971 15.248 ( 2.655 4.599 0.000) 5.311 15.487 ( -8.955 -15.510 -0.000) 17.910 17.035 ( -0.772 -1.338 0.000) 1.545 ======================= Grid point 499 (99/100) ======================= q-point: ( 0.33 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( -0.918 2.612 -1.382) 3.094 1.651 ( 1.922 2.380 1.887) 3.595 1.777 ( -2.895 -2.076 -0.080) 3.564 1.836 ( -6.558 5.364 -2.571) 8.854 1.989 ( 0.893 1.320 4.303) 4.589 2.056 ( 5.558 -1.189 -4.417) 7.199 2.158 ( -2.116 -3.778 5.307) 6.849 2.233 ( 3.300 -5.445 -3.630) 7.329 2.669 ( -0.219 5.283 0.138) 5.290 2.727 ( -1.549 1.111 0.507) 1.972 2.761 ( 1.721 4.555 2.328) 5.398 2.806 ( 2.726 2.638 -2.278) 4.425 2.891 ( -1.003 -0.488 0.184) 1.131 3.008 ( 0.278 -2.802 -0.317) 2.833 4.350 ( 1.023 1.984 0.015) 2.232 5.932 ( -0.431 -0.188 -0.133) 0.489 6.337 ( -0.320 -1.444 0.151) 1.487 6.518 ( 0.991 2.781 0.151) 2.956 6.668 ( -1.563 -4.032 -0.172) 4.328 7.333 ( 0.663 1.990 -0.271) 2.115 7.356 ( 0.530 0.855 0.201) 1.026 14.058 ( -1.468 4.246 -0.081) 4.493 14.270 ( 4.192 -4.666 0.171) 6.275 14.929 ( 4.269 6.930 1.322) 8.246 15.149 ( -12.637 -0.618 -4.526) 13.438 15.363 ( 5.402 -6.665 3.113) 9.126 17.014 ( -0.219 -0.776 -0.006) 0.806 ======================= Grid point 517 (100/100) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 77 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( 0.000 -0.000 0.000) 0.000 1.713 ( -1.490 -2.979 0.000) 3.331 1.713 ( 1.490 2.979 0.000) 3.331 1.951 ( -1.624 -3.247 0.000) 3.630 1.951 ( 1.624 3.247 0.000) 3.630 2.052 ( 0.000 0.000 0.000) 0.000 2.137 ( -1.480 -2.961 0.000) 3.310 2.137 ( 1.480 2.961 0.000) 3.310 2.723 ( 0.000 -0.000 0.000) 0.000 2.765 ( -1.346 -2.691 0.000) 3.009 2.765 ( 1.346 2.691 0.000) 3.009 2.873 ( -0.000 0.000 0.000) 0.000 2.923 ( -2.216 -4.431 0.000) 4.955 2.923 ( 2.216 4.431 0.000) 4.955 4.371 ( -0.000 -0.000 0.000) 0.000 5.931 ( -0.000 -0.000 0.000) 0.000 6.321 ( -0.000 -0.000 0.000) 0.000 6.586 ( -1.640 -3.279 0.000) 3.667 6.586 ( 1.640 3.279 0.000) 3.667 7.360 ( -0.235 -0.470 0.000) 0.525 7.360 ( 0.235 0.470 0.000) 0.525 14.161 ( -2.407 -4.814 0.000) 5.382 14.161 ( 2.407 4.814 0.000) 5.382 14.993 ( 0.000 -0.000 0.000) 0.000 15.223 ( -2.915 -5.831 0.000) 6.519 15.223 ( 2.915 5.831 0.000) 6.519 17.005 ( -0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/21870 10.0 70.453 70.453 50.813 -0.000 -0.000 0.000 3/21870 20.0 9.871 9.871 9.424 -0.000 -0.000 0.000 3/21870 30.0 5.050 5.050 5.103 -0.000 -0.000 0.000 3/21870 40.0 3.447 3.447 3.631 -0.000 -0.000 0.000 3/21870 50.0 2.633 2.633 2.891 -0.000 -0.000 0.000 3/21870 60.0 2.141 2.141 2.441 -0.000 -0.000 0.000 3/21870 70.0 1.813 1.813 2.133 -0.000 -0.000 0.000 3/21870 80.0 1.579 1.579 1.907 -0.000 -0.000 0.000 3/21870 90.0 1.404 1.404 1.732 -0.000 -0.000 0.000 3/21870 100.0 1.270 1.270 1.594 -0.000 -0.000 0.000 3/21870 110.0 1.163 1.163 1.480 -0.000 -0.000 0.000 3/21870 120.0 1.076 1.076 1.386 -0.000 -0.000 0.000 3/21870 130.0 1.005 1.005 1.307 -0.000 -0.000 0.000 3/21870 140.0 0.944 0.944 1.238 -0.000 -0.000 0.000 3/21870 150.0 0.893 0.893 1.179 -0.000 -0.000 0.000 3/21870 160.0 0.848 0.848 1.126 -0.000 -0.000 0.000 3/21870 170.0 0.808 0.808 1.079 -0.000 -0.000 0.000 3/21870 180.0 0.772 0.772 1.037 -0.000 -0.000 0.000 3/21870 190.0 0.740 0.740 0.998 -0.000 -0.000 0.000 3/21870 200.0 0.711 0.711 0.962 -0.000 -0.000 0.000 3/21870 210.0 0.684 0.684 0.929 -0.000 -0.000 0.000 3/21870 220.0 0.660 0.660 0.899 -0.000 -0.000 0.000 3/21870 230.0 0.637 0.637 0.870 -0.000 -0.000 0.000 3/21870 240.0 0.616 0.616 0.843 -0.000 -0.000 0.000 3/21870 250.0 0.596 0.596 0.818 -0.000 -0.000 0.000 3/21870 260.0 0.577 0.577 0.794 -0.000 -0.000 0.000 3/21870 270.0 0.560 0.560 0.772 -0.000 -0.000 0.000 3/21870 280.0 0.543 0.543 0.750 -0.000 -0.000 0.000 3/21870 290.0 0.528 0.528 0.730 -0.000 -0.000 0.000 3/21870 300.0 0.513 0.513 0.711 -0.000 -0.000 0.000 3/21870 310.0 0.499 0.499 0.693 -0.000 -0.000 0.000 3/21870 320.0 0.486 0.486 0.675 -0.000 -0.000 0.000 3/21870 330.0 0.474 0.474 0.659 -0.000 -0.000 0.000 3/21870 340.0 0.462 0.462 0.643 -0.000 -0.000 0.000 3/21870 350.0 0.450 0.450 0.628 -0.000 -0.000 0.000 3/21870 360.0 0.440 0.440 0.613 -0.000 -0.000 0.000 3/21870 370.0 0.429 0.429 0.599 -0.000 -0.000 0.000 3/21870 380.0 0.419 0.419 0.586 -0.000 -0.000 0.000 3/21870 390.0 0.410 0.410 0.573 -0.000 -0.000 0.000 3/21870 400.0 0.401 0.401 0.561 -0.000 -0.000 0.000 3/21870 410.0 0.392 0.392 0.549 -0.000 -0.000 0.000 3/21870 420.0 0.384 0.384 0.538 -0.000 -0.000 0.000 3/21870 430.0 0.376 0.376 0.527 -0.000 -0.000 0.000 3/21870 440.0 0.368 0.368 0.516 -0.000 -0.000 0.000 3/21870 450.0 0.361 0.361 0.506 -0.000 -0.000 0.000 3/21870 460.0 0.354 0.354 0.497 -0.000 -0.000 0.000 3/21870 470.0 0.347 0.347 0.487 -0.000 -0.000 0.000 3/21870 480.0 0.340 0.340 0.478 -0.000 -0.000 0.000 3/21870 490.0 0.334 0.334 0.469 -0.000 -0.000 0.000 3/21870 500.0 0.328 0.328 0.461 -0.000 -0.000 0.000 3/21870 510.0 0.322 0.322 0.453 -0.000 -0.000 0.000 3/21870 520.0 0.316 0.316 0.445 -0.000 -0.000 0.000 3/21870 530.0 0.310 0.310 0.437 -0.000 -0.000 0.000 3/21870 540.0 0.305 0.305 0.430 -0.000 -0.000 0.000 3/21870 550.0 0.300 0.300 0.423 -0.000 -0.000 0.000 3/21870 560.0 0.295 0.295 0.416 -0.000 -0.000 0.000 3/21870 570.0 0.290 0.290 0.409 -0.000 -0.000 0.000 3/21870 580.0 0.285 0.285 0.403 -0.000 -0.000 0.000 3/21870 590.0 0.281 0.281 0.396 -0.000 -0.000 0.000 3/21870 600.0 0.277 0.277 0.390 -0.000 -0.000 0.000 3/21870 610.0 0.272 0.272 0.384 -0.000 -0.000 0.000 3/21870 620.0 0.268 0.268 0.379 -0.000 -0.000 0.000 3/21870 630.0 0.264 0.264 0.373 -0.000 -0.000 0.000 3/21870 640.0 0.260 0.260 0.368 -0.000 -0.000 0.000 3/21870 650.0 0.256 0.256 0.362 -0.000 -0.000 0.000 3/21870 660.0 0.253 0.253 0.357 -0.000 -0.000 0.000 3/21870 670.0 0.249 0.249 0.352 -0.000 -0.000 0.000 3/21870 680.0 0.246 0.246 0.347 -0.000 -0.000 0.000 3/21870 690.0 0.242 0.242 0.343 -0.000 -0.000 0.000 3/21870 700.0 0.239 0.239 0.338 -0.000 -0.000 0.000 3/21870 710.0 0.236 0.236 0.333 -0.000 -0.000 0.000 3/21870 720.0 0.233 0.233 0.329 -0.000 -0.000 0.000 3/21870 730.0 0.230 0.230 0.325 -0.000 -0.000 0.000 3/21870 740.0 0.227 0.227 0.321 -0.000 -0.000 0.000 3/21870 750.0 0.224 0.224 0.317 -0.000 -0.000 0.000 3/21870 760.0 0.221 0.221 0.313 -0.000 -0.000 0.000 3/21870 770.0 0.218 0.218 0.309 -0.000 -0.000 0.000 3/21870 780.0 0.215 0.215 0.305 -0.000 -0.000 0.000 3/21870 790.0 0.213 0.213 0.301 -0.000 -0.000 0.000 3/21870 800.0 0.210 0.210 0.298 -0.000 -0.000 0.000 3/21870 810.0 0.208 0.208 0.294 -0.000 -0.000 0.000 3/21870 820.0 0.205 0.205 0.291 -0.000 -0.000 0.000 3/21870 830.0 0.203 0.203 0.287 -0.000 -0.000 0.000 3/21870 840.0 0.201 0.201 0.284 -0.000 -0.000 0.000 3/21870 850.0 0.198 0.198 0.281 -0.000 -0.000 0.000 3/21870 860.0 0.196 0.196 0.278 -0.000 -0.000 0.000 3/21870 870.0 0.194 0.194 0.275 -0.000 -0.000 0.000 3/21870 880.0 0.192 0.192 0.272 -0.000 -0.000 0.000 3/21870 890.0 0.190 0.190 0.269 -0.000 -0.000 0.000 3/21870 900.0 0.188 0.188 0.266 -0.000 -0.000 0.000 3/21870 910.0 0.186 0.186 0.263 -0.000 -0.000 0.000 3/21870 920.0 0.184 0.184 0.260 -0.000 -0.000 0.000 3/21870 930.0 0.182 0.182 0.258 -0.000 -0.000 0.000 3/21870 940.0 0.180 0.180 0.255 -0.000 -0.000 0.000 3/21870 950.0 0.178 0.178 0.252 -0.000 -0.000 0.000 3/21870 960.0 0.176 0.176 0.250 -0.000 -0.000 0.000 3/21870 970.0 0.174 0.174 0.247 -0.000 -0.000 0.000 3/21870 980.0 0.173 0.173 0.245 -0.000 -0.000 0.000 3/21870 990.0 0.171 0.171 0.243 -0.000 -0.000 0.000 3/21870 1000.0 0.169 0.169 0.240 -0.000 -0.000 0.000 3/21870 Thermal conductivity related properties were written into "kappa-m9910.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:22:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|