----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:13:48]------------------------- Compiled with OpenMP support (max 32 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.327222726101799 1.920972936568710 5.986516193333327 b -3.327222726101793 1.920972936568710 5.986516193333327 c 0.000000000000003 -3.841945873137427 5.986516193333327 Atomic positions (fractional): *1 S 0.44639648255982 0.05360351744018 0.75000000000000 32.065 2 S 0.05360351744018 0.75000000000000 0.44639648255982 32.065 3 S 0.75000000000000 0.44639648255982 0.05360351744018 32.065 4 S 0.55360351744018 0.94639648255982 0.25000000000000 32.065 5 S 0.25000000000000 0.55360351744018 0.94639648255982 32.065 6 S 0.94639648255982 0.25000000000000 0.55360351744018 32.065 *7 Lu 0.84891124143203 0.84891124143202 0.84891124143203 174.967 8 Lu 0.65108875856797 0.65108875856798 0.65108875856797 174.967 9 Lu 0.15108875856797 0.15108875856798 0.15108875856797 174.967 10 Lu 0.34891124143203 0.34891124143203 0.34891124143203 174.967 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.654445452203593 0.000000000000000 0.000000000000000 b -3.327222726101796 5.762918809706138 0.000000000000000 c 0.000000000000000 0.000000000000000 17.959548580000000 Atomic positions (fractional): *1 S 0.36306314922648 0.33333333333333 0.08333333333333 32.065 > 1 2 S 0.97027018410685 0.63693685077352 0.08333333333333 32.065 > 2 3 S 0.66666666666667 0.02972981589315 0.08333333333333 32.065 > 3 4 S 0.30360351744018 0.00000000000000 0.25000000000000 32.065 > 4 5 S 0.00000000000000 0.30360351744018 0.25000000000000 32.065 > 5 6 S 0.69639648255982 0.69639648255982 0.25000000000000 32.065 > 6 7 S 0.02972981589315 0.66666666666667 0.41666666666667 32.065 > 1 8 S 0.63693685077352 0.97027018410685 0.41666666666667 32.065 > 2 9 S 0.33333333333333 0.36306314922648 0.41666666666667 32.065 > 3 10 S 0.97027018410685 0.33333333333333 0.58333333333333 32.065 > 4 11 S 0.66666666666667 0.63693685077352 0.58333333333333 32.065 > 5 12 S 0.36306314922648 0.02972981589315 0.58333333333333 32.065 > 6 13 S 0.69639648255982 0.00000000000000 0.75000000000000 32.065 > 1 14 S 0.30360351744018 0.30360351744018 0.75000000000000 32.065 > 2 15 S 0.00000000000000 0.69639648255982 0.75000000000000 32.065 > 3 16 S 0.63693685077352 0.66666666666667 0.91666666666667 32.065 > 4 17 S 0.33333333333333 0.97027018410685 0.91666666666667 32.065 > 5 18 S 0.02972981589315 0.36306314922648 0.91666666666667 32.065 > 6 *19 Lu 0.66666666666667 0.33333333333333 0.18224457476536 174.967 > 7 20 Lu 0.33333333333333 0.66666666666667 0.31775542523464 174.967 > 8 21 Lu 0.00000000000000 0.00000000000000 0.15108875856797 174.967 > 9 22 Lu 0.33333333333333 0.66666666666667 0.01557790809869 174.967 > 10 23 Lu 0.33333333333333 0.66666666666667 0.51557790809869 174.967 > 7 24 Lu 0.00000000000000 0.00000000000000 0.65108875856797 174.967 > 8 25 Lu 0.66666666666667 0.33333333333333 0.48442209190131 174.967 > 9 26 Lu 0.00000000000000 0.00000000000000 0.34891124143203 174.967 > 10 27 Lu 0.00000000000000 0.00000000000000 0.84891124143203 174.967 > 7 28 Lu 0.66666666666667 0.33333333333333 0.98442209190131 174.967 > 8 29 Lu 0.33333333333333 0.66666666666667 0.81775542523464 174.967 > 9 30 Lu 0.66666666666667 0.33333333333333 0.68224457476536 174.967 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.308890904407185 0.000000000000000 0.000000000000000 b -6.654445452203592 11.525837619412275 0.000000000000000 c 0.000000000000000 0.000000000000000 17.959548580000000 Atomic positions (fractional): *1 S 0.18153157461324 0.16666666666667 0.08333333333333 32.065 > 1 2 S 0.68153157461324 0.16666666666667 0.08333333333333 32.065 > 1 3 S 0.18153157461324 0.66666666666667 0.08333333333333 32.065 > 1 4 S 0.68153157461324 0.66666666666667 0.08333333333333 32.065 > 1 5 S 0.48513509205342 0.31846842538676 0.08333333333333 32.065 > 2 6 S 0.98513509205342 0.31846842538676 0.08333333333333 32.065 > 2 7 S 0.48513509205342 0.81846842538676 0.08333333333333 32.065 > 2 8 S 0.98513509205342 0.81846842538676 0.08333333333333 32.065 > 2 9 S 0.33333333333333 0.01486490794658 0.08333333333333 32.065 > 3 10 S 0.83333333333333 0.01486490794658 0.08333333333333 32.065 > 3 11 S 0.33333333333333 0.51486490794658 0.08333333333333 32.065 > 3 12 S 0.83333333333333 0.51486490794658 0.08333333333333 32.065 > 3 13 S 0.15180175872009 0.00000000000000 0.25000000000000 32.065 > 4 14 S 0.65180175872009 0.00000000000000 0.25000000000000 32.065 > 4 15 S 0.15180175872009 0.50000000000000 0.25000000000000 32.065 > 4 16 S 0.65180175872009 0.50000000000000 0.25000000000000 32.065 > 4 17 S 0.00000000000000 0.15180175872009 0.25000000000000 32.065 > 5 18 S 0.50000000000000 0.15180175872009 0.25000000000000 32.065 > 5 19 S 0.00000000000000 0.65180175872009 0.25000000000000 32.065 > 5 20 S 0.50000000000000 0.65180175872009 0.25000000000000 32.065 > 5 21 S 0.34819824127991 0.34819824127991 0.25000000000000 32.065 > 6 22 S 0.84819824127991 0.34819824127991 0.25000000000000 32.065 > 6 23 S 0.34819824127991 0.84819824127991 0.25000000000000 32.065 > 6 24 S 0.84819824127991 0.84819824127991 0.25000000000000 32.065 > 6 25 S 0.01486490794658 0.33333333333333 0.41666666666667 32.065 > 1 26 S 0.51486490794658 0.33333333333333 0.41666666666667 32.065 > 1 27 S 0.01486490794658 0.83333333333333 0.41666666666667 32.065 > 1 28 S 0.51486490794658 0.83333333333333 0.41666666666667 32.065 > 1 29 S 0.31846842538676 0.48513509205342 0.41666666666667 32.065 > 2 30 S 0.81846842538676 0.48513509205342 0.41666666666667 32.065 > 2 31 S 0.31846842538676 0.98513509205342 0.41666666666667 32.065 > 2 32 S 0.81846842538676 0.98513509205342 0.41666666666667 32.065 > 2 33 S 0.16666666666667 0.18153157461324 0.41666666666667 32.065 > 3 34 S 0.66666666666667 0.18153157461324 0.41666666666667 32.065 > 3 35 S 0.16666666666667 0.68153157461324 0.41666666666667 32.065 > 3 36 S 0.66666666666667 0.68153157461324 0.41666666666667 32.065 > 3 37 S 0.48513509205342 0.16666666666667 0.58333333333333 32.065 > 4 38 S 0.98513509205342 0.16666666666667 0.58333333333333 32.065 > 4 39 S 0.48513509205342 0.66666666666667 0.58333333333333 32.065 > 4 40 S 0.98513509205342 0.66666666666667 0.58333333333333 32.065 > 4 41 S 0.33333333333333 0.31846842538676 0.58333333333333 32.065 > 5 42 S 0.83333333333333 0.31846842538676 0.58333333333333 32.065 > 5 43 S 0.33333333333333 0.81846842538676 0.58333333333333 32.065 > 5 44 S 0.83333333333333 0.81846842538676 0.58333333333333 32.065 > 5 45 S 0.18153157461324 0.01486490794658 0.58333333333333 32.065 > 6 46 S 0.68153157461324 0.01486490794658 0.58333333333333 32.065 > 6 47 S 0.18153157461324 0.51486490794658 0.58333333333333 32.065 > 6 48 S 0.68153157461324 0.51486490794658 0.58333333333333 32.065 > 6 49 S 0.34819824127991 0.00000000000000 0.75000000000000 32.065 > 1 50 S 0.84819824127991 0.00000000000000 0.75000000000000 32.065 > 1 51 S 0.34819824127991 0.50000000000000 0.75000000000000 32.065 > 1 52 S 0.84819824127991 0.50000000000000 0.75000000000000 32.065 > 1 53 S 0.15180175872009 0.15180175872009 0.75000000000000 32.065 > 2 54 S 0.65180175872009 0.15180175872009 0.75000000000000 32.065 > 2 55 S 0.15180175872009 0.65180175872009 0.75000000000000 32.065 > 2 56 S 0.65180175872009 0.65180175872009 0.75000000000000 32.065 > 2 57 S 0.00000000000000 0.34819824127991 0.75000000000000 32.065 > 3 58 S 0.50000000000000 0.34819824127991 0.75000000000000 32.065 > 3 59 S 0.00000000000000 0.84819824127991 0.75000000000000 32.065 > 3 60 S 0.50000000000000 0.84819824127991 0.75000000000000 32.065 > 3 61 S 0.31846842538676 0.33333333333333 0.91666666666667 32.065 > 4 62 S 0.81846842538676 0.33333333333333 0.91666666666667 32.065 > 4 63 S 0.31846842538676 0.83333333333333 0.91666666666667 32.065 > 4 64 S 0.81846842538676 0.83333333333333 0.91666666666667 32.065 > 4 65 S 0.16666666666667 0.48513509205342 0.91666666666667 32.065 > 5 66 S 0.66666666666667 0.48513509205342 0.91666666666667 32.065 > 5 67 S 0.16666666666667 0.98513509205342 0.91666666666667 32.065 > 5 68 S 0.66666666666667 0.98513509205342 0.91666666666667 32.065 > 5 69 S 0.01486490794658 0.18153157461324 0.91666666666667 32.065 > 6 70 S 0.51486490794658 0.18153157461324 0.91666666666667 32.065 > 6 71 S 0.01486490794658 0.68153157461324 0.91666666666667 32.065 > 6 72 S 0.51486490794658 0.68153157461324 0.91666666666667 32.065 > 6 *73 Lu 0.33333333333333 0.16666666666667 0.18224457476536 174.967 > 7 74 Lu 0.83333333333333 0.16666666666667 0.18224457476536 174.967 > 7 75 Lu 0.33333333333333 0.66666666666667 0.18224457476536 174.967 > 7 76 Lu 0.83333333333333 0.66666666666667 0.18224457476536 174.967 > 7 77 Lu 0.16666666666667 0.33333333333333 0.31775542523464 174.967 > 8 78 Lu 0.66666666666667 0.33333333333333 0.31775542523464 174.967 > 8 79 Lu 0.16666666666667 0.83333333333333 0.31775542523464 174.967 > 8 80 Lu 0.66666666666667 0.83333333333333 0.31775542523464 174.967 > 8 81 Lu 0.00000000000000 0.00000000000000 0.15108875856797 174.967 > 9 82 Lu 0.50000000000000 0.00000000000000 0.15108875856797 174.967 > 9 83 Lu 0.00000000000000 0.50000000000000 0.15108875856797 174.967 > 9 84 Lu 0.50000000000000 0.50000000000000 0.15108875856797 174.967 > 9 85 Lu 0.16666666666667 0.33333333333333 0.01557790809869 174.967 > 10 86 Lu 0.66666666666667 0.33333333333333 0.01557790809869 174.967 > 10 87 Lu 0.16666666666667 0.83333333333333 0.01557790809869 174.967 > 10 88 Lu 0.66666666666667 0.83333333333333 0.01557790809869 174.967 > 10 89 Lu 0.16666666666667 0.33333333333333 0.51557790809869 174.967 > 7 90 Lu 0.66666666666667 0.33333333333333 0.51557790809869 174.967 > 7 91 Lu 0.16666666666667 0.83333333333333 0.51557790809869 174.967 > 7 92 Lu 0.66666666666667 0.83333333333333 0.51557790809869 174.967 > 7 93 Lu 0.00000000000000 0.00000000000000 0.65108875856797 174.967 > 8 94 Lu 0.50000000000000 0.00000000000000 0.65108875856797 174.967 > 8 95 Lu 0.00000000000000 0.50000000000000 0.65108875856797 174.967 > 8 96 Lu 0.50000000000000 0.50000000000000 0.65108875856797 174.967 > 8 97 Lu 0.33333333333333 0.16666666666667 0.48442209190131 174.967 > 9 98 Lu 0.83333333333333 0.16666666666667 0.48442209190131 174.967 > 9 99 Lu 0.33333333333333 0.66666666666667 0.48442209190131 174.967 > 9 100 Lu 0.83333333333333 0.66666666666667 0.48442209190131 174.967 > 9 101 Lu 0.00000000000000 0.00000000000000 0.34891124143203 174.967 > 10 102 Lu 0.50000000000000 0.00000000000000 0.34891124143203 174.967 > 10 103 Lu 0.00000000000000 0.50000000000000 0.34891124143203 174.967 > 10 104 Lu 0.50000000000000 0.50000000000000 0.34891124143203 174.967 > 10 105 Lu 0.00000000000000 0.00000000000000 0.84891124143203 174.967 > 7 106 Lu 0.50000000000000 0.00000000000000 0.84891124143203 174.967 > 7 107 Lu 0.00000000000000 0.50000000000000 0.84891124143203 174.967 > 7 108 Lu 0.50000000000000 0.50000000000000 0.84891124143203 174.967 > 7 109 Lu 0.33333333333333 0.16666666666667 0.98442209190131 174.967 > 8 110 Lu 0.83333333333333 0.16666666666667 0.98442209190131 174.967 > 8 111 Lu 0.33333333333333 0.66666666666667 0.98442209190131 174.967 > 8 112 Lu 0.83333333333333 0.66666666666667 0.98442209190131 174.967 > 8 113 Lu 0.16666666666667 0.33333333333333 0.81775542523464 174.967 > 9 114 Lu 0.66666666666667 0.33333333333333 0.81775542523464 174.967 > 9 115 Lu 0.16666666666667 0.83333333333333 0.81775542523464 174.967 > 9 116 Lu 0.66666666666667 0.83333333333333 0.81775542523464 174.967 > 9 117 Lu 0.33333333333333 0.16666666666667 0.68224457476536 174.967 > 10 118 Lu 0.83333333333333 0.16666666666667 0.68224457476536 174.967 > 10 119 Lu 0.33333333333333 0.66666666666667 0.68224457476536 174.967 > 10 120 Lu 0.83333333333333 0.66666666666667 0.68224457476536 174.967 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4594905 0.0000000 0.0000000 -0.0000000 6.4594905 0.0000000 0.0000000 0.0000000 6.3820477 -------------------------- Born effective charges -------------------------- 1 S -2.9317016 -0.0000000 0.0000000 0.0000000 -2.4482432 0.8376987 -0.0000000 1.0506357 -2.5589771 2 S -2.5691078 -0.2093436 0.7254684 -0.2093436 -2.8108370 -0.4188494 0.9098772 -0.5253178 -2.5589771 3 S -2.5691078 0.2093436 -0.7254684 0.2093436 -2.8108370 -0.4188494 -0.9098772 -0.5253178 -2.5589771 4 S -2.9317016 -0.0000000 0.0000000 0.0000000 -2.4482432 0.8376987 -0.0000000 1.0506357 -2.5589771 5 S -2.5691078 0.2093436 -0.7254684 0.2093436 -2.8108370 -0.4188494 -0.9098772 -0.5253178 -2.5589771 6 S -2.5691078 -0.2093436 0.7254684 -0.2093436 -2.8108370 -0.4188494 0.9098772 -0.5253178 -2.5589771 7 Lu 4.0349586 0.2308020 0.0000000 -0.2308020 4.0349586 -0.0000000 0.0000000 0.0000000 3.8384656 8 Lu 4.0349586 -0.2308020 0.0000000 0.2308020 4.0349586 -0.0000000 0.0000000 0.0000000 3.8384656 9 Lu 4.0349586 0.2308020 0.0000000 -0.2308020 4.0349586 -0.0000000 0.0000000 0.0000000 3.8384656 10 Lu 4.0349586 -0.2308020 0.0000000 0.2308020 4.0349586 -0.0000000 0.0000000 0.0000000 3.8384656 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 360/360 Permutation basis: 7392/7392 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 501 Number of blocks in projector: 256 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: 236 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 73 Use standard eigh solver. Tree of FC basis block matrices: - (501, 493), data: False |-- (73, 71), data: True |-- (192, 190), data: True |-- (236, 232), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.014 Solver_block: 100 / 160 - Time: 0.309 Solver_block: 160 / 160 - Time: 0.195 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.521 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 360/360 Permutation basis: 7392/7392 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 501 Number of blocks in projector: 256 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: 236 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 73 Use standard eigh solver. Tree of FC basis block matrices: - (501, 493), data: False |-- (73, 71), data: True |-- (192, 190), data: True |-- (236, 232), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:13:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:13:57]------------------------- Compiled with OpenMP support (max 32 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.327222726101799 1.920972936568710 5.986516193333327 b -3.327222726101793 1.920972936568710 5.986516193333327 c 0.000000000000003 -3.841945873137427 5.986516193333327 Atomic positions (fractional): 1 S 0.44639648255982 0.05360351744018 0.75000000000000 32.065 2 S 0.05360351744018 0.75000000000000 0.44639648255982 32.065 3 S 0.75000000000000 0.44639648255982 0.05360351744018 32.065 4 S 0.55360351744018 0.94639648255982 0.25000000000000 32.065 5 S 0.25000000000000 0.55360351744018 0.94639648255982 32.065 6 S 0.94639648255982 0.25000000000000 0.55360351744018 32.065 7 Lu 0.84891124143203 0.84891124143202 0.84891124143203 174.967 8 Lu 0.65108875856797 0.65108875856798 0.65108875856797 174.967 9 Lu 0.15108875856797 0.15108875856798 0.15108875856797 174.967 10 Lu 0.34891124143203 0.34891124143203 0.34891124143203 174.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.308890904407185 0.000000000000000 0.000000000000000 b -6.654445452203592 11.525837619412275 0.000000000000000 c 0.000000000000000 0.000000000000000 17.959548580000000 Atomic positions (fractional): 1 S 0.18153157461324 0.16666666666667 0.08333333333333 32.065 > 1 2 S 0.68153157461324 0.16666666666667 0.08333333333333 32.065 > 1 3 S 0.18153157461324 0.66666666666667 0.08333333333333 32.065 > 1 4 S 0.68153157461324 0.66666666666667 0.08333333333333 32.065 > 1 5 S 0.48513509205342 0.31846842538676 0.08333333333333 32.065 > 5 6 S 0.98513509205342 0.31846842538676 0.08333333333333 32.065 > 5 7 S 0.48513509205342 0.81846842538676 0.08333333333333 32.065 > 5 8 S 0.98513509205342 0.81846842538676 0.08333333333333 32.065 > 5 9 S 0.33333333333333 0.01486490794658 0.08333333333333 32.065 > 9 10 S 0.83333333333333 0.01486490794658 0.08333333333333 32.065 > 9 11 S 0.33333333333333 0.51486490794658 0.08333333333333 32.065 > 9 12 S 0.83333333333333 0.51486490794658 0.08333333333333 32.065 > 9 13 S 0.15180175872009 0.00000000000000 0.25000000000000 32.065 > 13 14 S 0.65180175872009 0.00000000000000 0.25000000000000 32.065 > 13 15 S 0.15180175872009 0.50000000000000 0.25000000000000 32.065 > 13 16 S 0.65180175872009 0.50000000000000 0.25000000000000 32.065 > 13 17 S 0.00000000000000 0.15180175872009 0.25000000000000 32.065 > 17 18 S 0.50000000000000 0.15180175872009 0.25000000000000 32.065 > 17 19 S 0.00000000000000 0.65180175872009 0.25000000000000 32.065 > 17 20 S 0.50000000000000 0.65180175872009 0.25000000000000 32.065 > 17 21 S 0.34819824127991 0.34819824127991 0.25000000000000 32.065 > 21 22 S 0.84819824127991 0.34819824127991 0.25000000000000 32.065 > 21 23 S 0.34819824127991 0.84819824127991 0.25000000000000 32.065 > 21 24 S 0.84819824127991 0.84819824127991 0.25000000000000 32.065 > 21 25 S 0.01486490794658 0.33333333333333 0.41666666666667 32.065 > 1 26 S 0.51486490794658 0.33333333333333 0.41666666666667 32.065 > 1 27 S 0.01486490794658 0.83333333333333 0.41666666666667 32.065 > 1 28 S 0.51486490794658 0.83333333333333 0.41666666666667 32.065 > 1 29 S 0.31846842538676 0.48513509205342 0.41666666666667 32.065 > 5 30 S 0.81846842538676 0.48513509205342 0.41666666666667 32.065 > 5 31 S 0.31846842538676 0.98513509205342 0.41666666666667 32.065 > 5 32 S 0.81846842538676 0.98513509205342 0.41666666666667 32.065 > 5 33 S 0.16666666666667 0.18153157461324 0.41666666666667 32.065 > 9 34 S 0.66666666666667 0.18153157461324 0.41666666666667 32.065 > 9 35 S 0.16666666666667 0.68153157461324 0.41666666666667 32.065 > 9 36 S 0.66666666666667 0.68153157461324 0.41666666666667 32.065 > 9 37 S 0.48513509205342 0.16666666666667 0.58333333333333 32.065 > 13 38 S 0.98513509205342 0.16666666666667 0.58333333333333 32.065 > 13 39 S 0.48513509205342 0.66666666666667 0.58333333333333 32.065 > 13 40 S 0.98513509205342 0.66666666666667 0.58333333333333 32.065 > 13 41 S 0.33333333333333 0.31846842538676 0.58333333333333 32.065 > 17 42 S 0.83333333333333 0.31846842538676 0.58333333333333 32.065 > 17 43 S 0.33333333333333 0.81846842538676 0.58333333333333 32.065 > 17 44 S 0.83333333333333 0.81846842538676 0.58333333333333 32.065 > 17 45 S 0.18153157461324 0.01486490794658 0.58333333333333 32.065 > 21 46 S 0.68153157461324 0.01486490794658 0.58333333333333 32.065 > 21 47 S 0.18153157461324 0.51486490794658 0.58333333333333 32.065 > 21 48 S 0.68153157461324 0.51486490794658 0.58333333333333 32.065 > 21 49 S 0.34819824127991 0.00000000000000 0.75000000000000 32.065 > 1 50 S 0.84819824127991 0.00000000000000 0.75000000000000 32.065 > 1 51 S 0.34819824127991 0.50000000000000 0.75000000000000 32.065 > 1 52 S 0.84819824127991 0.50000000000000 0.75000000000000 32.065 > 1 53 S 0.15180175872009 0.15180175872009 0.75000000000000 32.065 > 5 54 S 0.65180175872009 0.15180175872009 0.75000000000000 32.065 > 5 55 S 0.15180175872009 0.65180175872009 0.75000000000000 32.065 > 5 56 S 0.65180175872009 0.65180175872009 0.75000000000000 32.065 > 5 57 S 0.00000000000000 0.34819824127991 0.75000000000000 32.065 > 9 58 S 0.50000000000000 0.34819824127991 0.75000000000000 32.065 > 9 59 S 0.00000000000000 0.84819824127991 0.75000000000000 32.065 > 9 60 S 0.50000000000000 0.84819824127991 0.75000000000000 32.065 > 9 61 S 0.31846842538676 0.33333333333333 0.91666666666667 32.065 > 13 62 S 0.81846842538676 0.33333333333333 0.91666666666667 32.065 > 13 63 S 0.31846842538676 0.83333333333333 0.91666666666667 32.065 > 13 64 S 0.81846842538676 0.83333333333333 0.91666666666667 32.065 > 13 65 S 0.16666666666667 0.48513509205342 0.91666666666667 32.065 > 17 66 S 0.66666666666667 0.48513509205342 0.91666666666667 32.065 > 17 67 S 0.16666666666667 0.98513509205342 0.91666666666667 32.065 > 17 68 S 0.66666666666667 0.98513509205342 0.91666666666667 32.065 > 17 69 S 0.01486490794658 0.18153157461324 0.91666666666667 32.065 > 21 70 S 0.51486490794658 0.18153157461324 0.91666666666667 32.065 > 21 71 S 0.01486490794658 0.68153157461324 0.91666666666667 32.065 > 21 72 S 0.51486490794658 0.68153157461324 0.91666666666667 32.065 > 21 73 Lu 0.33333333333333 0.16666666666667 0.18224457476536 174.967 > 73 74 Lu 0.83333333333333 0.16666666666667 0.18224457476536 174.967 > 73 75 Lu 0.33333333333333 0.66666666666667 0.18224457476536 174.967 > 73 76 Lu 0.83333333333333 0.66666666666667 0.18224457476536 174.967 > 73 77 Lu 0.16666666666667 0.33333333333333 0.31775542523464 174.967 > 77 78 Lu 0.66666666666667 0.33333333333333 0.31775542523464 174.967 > 77 79 Lu 0.16666666666667 0.83333333333333 0.31775542523464 174.967 > 77 80 Lu 0.66666666666667 0.83333333333333 0.31775542523464 174.967 > 77 81 Lu 0.00000000000000 0.00000000000000 0.15108875856797 174.967 > 81 82 Lu 0.50000000000000 0.00000000000000 0.15108875856797 174.967 > 81 83 Lu 0.00000000000000 0.50000000000000 0.15108875856797 174.967 > 81 84 Lu 0.50000000000000 0.50000000000000 0.15108875856797 174.967 > 81 85 Lu 0.16666666666667 0.33333333333333 0.01557790809869 174.967 > 85 86 Lu 0.66666666666667 0.33333333333333 0.01557790809869 174.967 > 85 87 Lu 0.16666666666667 0.83333333333333 0.01557790809869 174.967 > 85 88 Lu 0.66666666666667 0.83333333333333 0.01557790809869 174.967 > 85 89 Lu 0.16666666666667 0.33333333333333 0.51557790809869 174.967 > 73 90 Lu 0.66666666666667 0.33333333333333 0.51557790809869 174.967 > 73 91 Lu 0.16666666666667 0.83333333333333 0.51557790809869 174.967 > 73 92 Lu 0.66666666666667 0.83333333333333 0.51557790809869 174.967 > 73 93 Lu 0.00000000000000 0.00000000000000 0.65108875856797 174.967 > 77 94 Lu 0.50000000000000 0.00000000000000 0.65108875856797 174.967 > 77 95 Lu 0.00000000000000 0.50000000000000 0.65108875856797 174.967 > 77 96 Lu 0.50000000000000 0.50000000000000 0.65108875856797 174.967 > 77 97 Lu 0.33333333333333 0.16666666666667 0.48442209190131 174.967 > 81 98 Lu 0.83333333333333 0.16666666666667 0.48442209190131 174.967 > 81 99 Lu 0.33333333333333 0.66666666666667 0.48442209190131 174.967 > 81 100 Lu 0.83333333333333 0.66666666666667 0.48442209190131 174.967 > 81 101 Lu 0.00000000000000 0.00000000000000 0.34891124143203 174.967 > 85 102 Lu 0.50000000000000 0.00000000000000 0.34891124143203 174.967 > 85 103 Lu 0.00000000000000 0.50000000000000 0.34891124143203 174.967 > 85 104 Lu 0.50000000000000 0.50000000000000 0.34891124143203 174.967 > 85 105 Lu 0.00000000000000 0.00000000000000 0.84891124143203 174.967 > 73 106 Lu 0.50000000000000 0.00000000000000 0.84891124143203 174.967 > 73 107 Lu 0.00000000000000 0.50000000000000 0.84891124143203 174.967 > 73 108 Lu 0.50000000000000 0.50000000000000 0.84891124143203 174.967 > 73 109 Lu 0.33333333333333 0.16666666666667 0.98442209190131 174.967 > 77 110 Lu 0.83333333333333 0.16666666666667 0.98442209190131 174.967 > 77 111 Lu 0.33333333333333 0.66666666666667 0.98442209190131 174.967 > 77 112 Lu 0.83333333333333 0.66666666666667 0.98442209190131 174.967 > 77 113 Lu 0.16666666666667 0.33333333333333 0.81775542523464 174.967 > 81 114 Lu 0.66666666666667 0.33333333333333 0.81775542523464 174.967 > 81 115 Lu 0.16666666666667 0.83333333333333 0.81775542523464 174.967 > 81 116 Lu 0.66666666666667 0.83333333333333 0.81775542523464 174.967 > 81 117 Lu 0.33333333333333 0.16666666666667 0.68224457476536 174.967 > 85 118 Lu 0.83333333333333 0.16666666666667 0.68224457476536 174.967 > 85 119 Lu 0.33333333333333 0.66666666666667 0.68224457476536 174.967 > 85 120 Lu 0.83333333333333 0.66666666666667 0.68224457476536 174.967 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4594905 0.0000000 0.0000000 -0.0000000 6.4594905 0.0000000 0.0000000 0.0000000 6.3820477 -------------------------- Born effective charges -------------------------- 1 S -2.9317016 -0.0000000 0.0000000 0.0000000 -2.4482432 0.8376987 -0.0000000 1.0506357 -2.5589771 2 S -2.5691078 -0.2093436 0.7254684 -0.2093436 -2.8108370 -0.4188494 0.9098772 -0.5253178 -2.5589771 3 S -2.5691078 0.2093436 -0.7254684 0.2093436 -2.8108370 -0.4188494 -0.9098772 -0.5253178 -2.5589771 4 S -2.9317016 -0.0000000 0.0000000 0.0000000 -2.4482432 0.8376987 -0.0000000 1.0506357 -2.5589771 5 S -2.5691078 0.2093436 -0.7254684 0.2093436 -2.8108370 -0.4188494 -0.9098772 -0.5253178 -2.5589771 6 S -2.5691078 -0.2093436 0.7254684 -0.2093436 -2.8108370 -0.4188494 0.9098772 -0.5253178 -2.5589771 7 Lu 4.0349586 0.2308020 0.0000000 -0.2308020 4.0349586 -0.0000000 0.0000000 0.0000000 3.8384656 8 Lu 4.0349586 -0.2308020 0.0000000 0.2308020 4.0349586 -0.0000000 0.0000000 0.0000000 3.8384656 9 Lu 4.0349586 0.2308020 0.0000000 -0.2308020 4.0349586 -0.0000000 0.0000000 0.0000000 3.8384656 10 Lu 4.0349586 -0.2308020 0.0000000 0.2308020 4.0349586 -0.0000000 0.0000000 0.0000000 3.8384656 ---------------------------------------------------------------------------- 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (yx) 0.00000001 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:14:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:14:06]------------------------- Compiled with OpenMP support (max 32 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.327222726101799 1.920972936568710 5.986516193333327 b -3.327222726101793 1.920972936568710 5.986516193333327 c 0.000000000000003 -3.841945873137427 5.986516193333327 Atomic positions (fractional): 1 S 0.44639648255982 0.05360351744018 0.75000000000000 32.065 2 S 0.05360351744018 0.75000000000000 0.44639648255982 32.065 3 S 0.75000000000000 0.44639648255982 0.05360351744018 32.065 4 S 0.55360351744018 0.94639648255982 0.25000000000000 32.065 5 S 0.25000000000000 0.55360351744018 0.94639648255982 32.065 6 S 0.94639648255982 0.25000000000000 0.55360351744018 32.065 7 Lu 0.84891124143203 0.84891124143202 0.84891124143203 174.967 8 Lu 0.65108875856797 0.65108875856798 0.65108875856797 174.967 9 Lu 0.15108875856797 0.15108875856798 0.15108875856797 174.967 10 Lu 0.34891124143203 0.34891124143203 0.34891124143203 174.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.308890904407185 0.000000000000000 0.000000000000000 b -6.654445452203592 11.525837619412275 0.000000000000000 c 0.000000000000000 0.000000000000000 17.959548580000000 Atomic positions (fractional): 1 S 0.18153157461324 0.16666666666667 0.08333333333333 32.065 > 1 2 S 0.68153157461324 0.16666666666667 0.08333333333333 32.065 > 1 3 S 0.18153157461324 0.66666666666667 0.08333333333333 32.065 > 1 4 S 0.68153157461324 0.66666666666667 0.08333333333333 32.065 > 1 5 S 0.48513509205342 0.31846842538676 0.08333333333333 32.065 > 5 6 S 0.98513509205342 0.31846842538676 0.08333333333333 32.065 > 5 7 S 0.48513509205342 0.81846842538676 0.08333333333333 32.065 > 5 8 S 0.98513509205342 0.81846842538676 0.08333333333333 32.065 > 5 9 S 0.33333333333333 0.01486490794658 0.08333333333333 32.065 > 9 10 S 0.83333333333333 0.01486490794658 0.08333333333333 32.065 > 9 11 S 0.33333333333333 0.51486490794658 0.08333333333333 32.065 > 9 12 S 0.83333333333333 0.51486490794658 0.08333333333333 32.065 > 9 13 S 0.15180175872009 0.00000000000000 0.25000000000000 32.065 > 13 14 S 0.65180175872009 0.00000000000000 0.25000000000000 32.065 > 13 15 S 0.15180175872009 0.50000000000000 0.25000000000000 32.065 > 13 16 S 0.65180175872009 0.50000000000000 0.25000000000000 32.065 > 13 17 S 0.00000000000000 0.15180175872009 0.25000000000000 32.065 > 17 18 S 0.50000000000000 0.15180175872009 0.25000000000000 32.065 > 17 19 S 0.00000000000000 0.65180175872009 0.25000000000000 32.065 > 17 20 S 0.50000000000000 0.65180175872009 0.25000000000000 32.065 > 17 21 S 0.34819824127991 0.34819824127991 0.25000000000000 32.065 > 21 22 S 0.84819824127991 0.34819824127991 0.25000000000000 32.065 > 21 23 S 0.34819824127991 0.84819824127991 0.25000000000000 32.065 > 21 24 S 0.84819824127991 0.84819824127991 0.25000000000000 32.065 > 21 25 S 0.01486490794658 0.33333333333333 0.41666666666667 32.065 > 1 26 S 0.51486490794658 0.33333333333333 0.41666666666667 32.065 > 1 27 S 0.01486490794658 0.83333333333333 0.41666666666667 32.065 > 1 28 S 0.51486490794658 0.83333333333333 0.41666666666667 32.065 > 1 29 S 0.31846842538676 0.48513509205342 0.41666666666667 32.065 > 5 30 S 0.81846842538676 0.48513509205342 0.41666666666667 32.065 > 5 31 S 0.31846842538676 0.98513509205342 0.41666666666667 32.065 > 5 32 S 0.81846842538676 0.98513509205342 0.41666666666667 32.065 > 5 33 S 0.16666666666667 0.18153157461324 0.41666666666667 32.065 > 9 34 S 0.66666666666667 0.18153157461324 0.41666666666667 32.065 > 9 35 S 0.16666666666667 0.68153157461324 0.41666666666667 32.065 > 9 36 S 0.66666666666667 0.68153157461324 0.41666666666667 32.065 > 9 37 S 0.48513509205342 0.16666666666667 0.58333333333333 32.065 > 13 38 S 0.98513509205342 0.16666666666667 0.58333333333333 32.065 > 13 39 S 0.48513509205342 0.66666666666667 0.58333333333333 32.065 > 13 40 S 0.98513509205342 0.66666666666667 0.58333333333333 32.065 > 13 41 S 0.33333333333333 0.31846842538676 0.58333333333333 32.065 > 17 42 S 0.83333333333333 0.31846842538676 0.58333333333333 32.065 > 17 43 S 0.33333333333333 0.81846842538676 0.58333333333333 32.065 > 17 44 S 0.83333333333333 0.81846842538676 0.58333333333333 32.065 > 17 45 S 0.18153157461324 0.01486490794658 0.58333333333333 32.065 > 21 46 S 0.68153157461324 0.01486490794658 0.58333333333333 32.065 > 21 47 S 0.18153157461324 0.51486490794658 0.58333333333333 32.065 > 21 48 S 0.68153157461324 0.51486490794658 0.58333333333333 32.065 > 21 49 S 0.34819824127991 0.00000000000000 0.75000000000000 32.065 > 1 50 S 0.84819824127991 0.00000000000000 0.75000000000000 32.065 > 1 51 S 0.34819824127991 0.50000000000000 0.75000000000000 32.065 > 1 52 S 0.84819824127991 0.50000000000000 0.75000000000000 32.065 > 1 53 S 0.15180175872009 0.15180175872009 0.75000000000000 32.065 > 5 54 S 0.65180175872009 0.15180175872009 0.75000000000000 32.065 > 5 55 S 0.15180175872009 0.65180175872009 0.75000000000000 32.065 > 5 56 S 0.65180175872009 0.65180175872009 0.75000000000000 32.065 > 5 57 S 0.00000000000000 0.34819824127991 0.75000000000000 32.065 > 9 58 S 0.50000000000000 0.34819824127991 0.75000000000000 32.065 > 9 59 S 0.00000000000000 0.84819824127991 0.75000000000000 32.065 > 9 60 S 0.50000000000000 0.84819824127991 0.75000000000000 32.065 > 9 61 S 0.31846842538676 0.33333333333333 0.91666666666667 32.065 > 13 62 S 0.81846842538676 0.33333333333333 0.91666666666667 32.065 > 13 63 S 0.31846842538676 0.83333333333333 0.91666666666667 32.065 > 13 64 S 0.81846842538676 0.83333333333333 0.91666666666667 32.065 > 13 65 S 0.16666666666667 0.48513509205342 0.91666666666667 32.065 > 17 66 S 0.66666666666667 0.48513509205342 0.91666666666667 32.065 > 17 67 S 0.16666666666667 0.98513509205342 0.91666666666667 32.065 > 17 68 S 0.66666666666667 0.98513509205342 0.91666666666667 32.065 > 17 69 S 0.01486490794658 0.18153157461324 0.91666666666667 32.065 > 21 70 S 0.51486490794658 0.18153157461324 0.91666666666667 32.065 > 21 71 S 0.01486490794658 0.68153157461324 0.91666666666667 32.065 > 21 72 S 0.51486490794658 0.68153157461324 0.91666666666667 32.065 > 21 73 Lu 0.33333333333333 0.16666666666667 0.18224457476536 174.967 > 73 74 Lu 0.83333333333333 0.16666666666667 0.18224457476536 174.967 > 73 75 Lu 0.33333333333333 0.66666666666667 0.18224457476536 174.967 > 73 76 Lu 0.83333333333333 0.66666666666667 0.18224457476536 174.967 > 73 77 Lu 0.16666666666667 0.33333333333333 0.31775542523464 174.967 > 77 78 Lu 0.66666666666667 0.33333333333333 0.31775542523464 174.967 > 77 79 Lu 0.16666666666667 0.83333333333333 0.31775542523464 174.967 > 77 80 Lu 0.66666666666667 0.83333333333333 0.31775542523464 174.967 > 77 81 Lu 0.00000000000000 0.00000000000000 0.15108875856797 174.967 > 81 82 Lu 0.50000000000000 0.00000000000000 0.15108875856797 174.967 > 81 83 Lu 0.00000000000000 0.50000000000000 0.15108875856797 174.967 > 81 84 Lu 0.50000000000000 0.50000000000000 0.15108875856797 174.967 > 81 85 Lu 0.16666666666667 0.33333333333333 0.01557790809869 174.967 > 85 86 Lu 0.66666666666667 0.33333333333333 0.01557790809869 174.967 > 85 87 Lu 0.16666666666667 0.83333333333333 0.01557790809869 174.967 > 85 88 Lu 0.66666666666667 0.83333333333333 0.01557790809869 174.967 > 85 89 Lu 0.16666666666667 0.33333333333333 0.51557790809869 174.967 > 73 90 Lu 0.66666666666667 0.33333333333333 0.51557790809869 174.967 > 73 91 Lu 0.16666666666667 0.83333333333333 0.51557790809869 174.967 > 73 92 Lu 0.66666666666667 0.83333333333333 0.51557790809869 174.967 > 73 93 Lu 0.00000000000000 0.00000000000000 0.65108875856797 174.967 > 77 94 Lu 0.50000000000000 0.00000000000000 0.65108875856797 174.967 > 77 95 Lu 0.00000000000000 0.50000000000000 0.65108875856797 174.967 > 77 96 Lu 0.50000000000000 0.50000000000000 0.65108875856797 174.967 > 77 97 Lu 0.33333333333333 0.16666666666667 0.48442209190131 174.967 > 81 98 Lu 0.83333333333333 0.16666666666667 0.48442209190131 174.967 > 81 99 Lu 0.33333333333333 0.66666666666667 0.48442209190131 174.967 > 81 100 Lu 0.83333333333333 0.66666666666667 0.48442209190131 174.967 > 81 101 Lu 0.00000000000000 0.00000000000000 0.34891124143203 174.967 > 85 102 Lu 0.50000000000000 0.00000000000000 0.34891124143203 174.967 > 85 103 Lu 0.00000000000000 0.50000000000000 0.34891124143203 174.967 > 85 104 Lu 0.50000000000000 0.50000000000000 0.34891124143203 174.967 > 85 105 Lu 0.00000000000000 0.00000000000000 0.84891124143203 174.967 > 73 106 Lu 0.50000000000000 0.00000000000000 0.84891124143203 174.967 > 73 107 Lu 0.00000000000000 0.50000000000000 0.84891124143203 174.967 > 73 108 Lu 0.50000000000000 0.50000000000000 0.84891124143203 174.967 > 73 109 Lu 0.33333333333333 0.16666666666667 0.98442209190131 174.967 > 77 110 Lu 0.83333333333333 0.16666666666667 0.98442209190131 174.967 > 77 111 Lu 0.33333333333333 0.66666666666667 0.98442209190131 174.967 > 77 112 Lu 0.83333333333333 0.66666666666667 0.98442209190131 174.967 > 77 113 Lu 0.16666666666667 0.33333333333333 0.81775542523464 174.967 > 81 114 Lu 0.66666666666667 0.33333333333333 0.81775542523464 174.967 > 81 115 Lu 0.16666666666667 0.83333333333333 0.81775542523464 174.967 > 81 116 Lu 0.66666666666667 0.83333333333333 0.81775542523464 174.967 > 81 117 Lu 0.33333333333333 0.16666666666667 0.68224457476536 174.967 > 85 118 Lu 0.83333333333333 0.16666666666667 0.68224457476536 174.967 > 85 119 Lu 0.33333333333333 0.66666666666667 0.68224457476536 174.967 > 85 120 Lu 0.83333333333333 0.66666666666667 0.68224457476536 174.967 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.4594905 0.0000000 0.0000000 -0.0000000 6.4594905 0.0000000 0.0000000 0.0000000 6.3820477 -------------------------- Born effective charges -------------------------- 1 S -2.9317016 -0.0000000 0.0000000 0.0000000 -2.4482432 0.8376987 -0.0000000 1.0506357 -2.5589771 2 S -2.5691078 -0.2093436 0.7254684 -0.2093436 -2.8108370 -0.4188494 0.9098772 -0.5253178 -2.5589771 3 S -2.5691078 0.2093436 -0.7254684 0.2093436 -2.8108370 -0.4188494 -0.9098772 -0.5253178 -2.5589771 4 S -2.9317016 -0.0000000 0.0000000 0.0000000 -2.4482432 0.8376987 -0.0000000 1.0506357 -2.5589771 5 S -2.5691078 0.2093436 -0.7254684 0.2093436 -2.8108370 -0.4188494 -0.9098772 -0.5253178 -2.5589771 6 S -2.5691078 -0.2093436 0.7254684 -0.2093436 -2.8108370 -0.4188494 0.9098772 -0.5253178 -2.5589771 7 Lu 4.0349586 0.2308020 0.0000000 -0.2308020 4.0349586 -0.0000000 0.0000000 0.0000000 3.8384656 8 Lu 4.0349586 -0.2308020 0.0000000 0.2308020 4.0349586 -0.0000000 0.0000000 0.0000000 3.8384656 9 Lu 4.0349586 0.2308020 0.0000000 -0.2308020 4.0349586 -0.0000000 0.0000000 0.0000000 3.8384656 10 Lu 4.0349586 -0.2308020 0.0000000 0.2308020 4.0349586 -0.0000000 0.0000000 0.0000000 3.8384656 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 9 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.68, Number of G-points: 297, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/85) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.970 ( 0.000 0.000 0.000) 0.000 2.470 ( 0.000 0.000 0.000) 0.000 2.470 ( 0.000 0.000 0.000) 0.000 2.714 ( 0.000 0.000 0.000) 0.000 2.727 ( 0.000 0.000 0.000) 0.000 2.727 ( 0.000 0.000 0.000) 0.000 3.991 ( 0.000 0.000 0.000) 0.000 3.991 ( 0.000 0.000 0.000) 0.000 4.621 ( 0.000 0.000 0.000) 0.000 4.659 ( 0.000 0.000 0.000) 0.000 4.659 ( 0.000 0.000 0.000) 0.000 4.687 ( 0.000 0.000 0.000) 0.000 4.890 ( 0.000 0.000 0.000) 0.000 4.890 ( 0.000 0.000 0.000) 0.000 5.269 ( 0.000 0.000 0.000) 0.000 7.090 ( 0.000 0.000 0.000) 0.000 7.090 ( 0.000 0.000 0.000) 0.000 7.442 ( 0.000 0.000 0.000) 0.000 7.442 ( 0.000 0.000 0.000) 0.000 7.534 ( 0.000 0.000 0.000) 0.000 8.233 ( 0.000 0.000 0.000) 0.000 8.486 ( 0.000 0.000 0.000) 0.000 8.486 ( 0.000 0.000 0.000) 0.000 9.102 ( 0.000 0.000 0.000) 0.000 9.102 ( 0.000 0.000 0.000) 0.000 9.411 ( 0.000 0.000 0.000) 0.000 10.175 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/85) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.422 ( 16.318 9.421 8.095) 20.507 0.462 ( 18.148 10.477 6.721) 22.006 0.871 ( 34.875 20.135 12.509) 42.168 1.931 ( -3.456 -1.995 -0.259) 3.999 2.371 ( -5.442 -3.142 -5.615) 8.427 2.409 ( -5.999 -3.464 2.425) 7.339 2.571 ( -6.031 -3.482 -5.376) 8.797 2.827 ( 4.968 2.868 8.857) 10.553 2.913 ( 8.192 4.730 -2.982) 9.919 3.973 ( -0.318 -0.184 -4.456) 4.471 4.011 ( -0.077 -0.044 4.570) 4.571 4.558 ( -5.885 -3.398 -1.286) 6.916 4.637 ( -1.999 -1.154 3.113) 3.875 4.667 ( 0.465 0.269 3.341) 3.384 4.700 ( -1.279 -0.738 -0.087) 1.479 4.890 ( 0.347 0.200 -1.501) 1.554 5.269 ( 0.179 0.103 -0.201) 0.288 5.474 ( 0.834 0.482 -2.164) 2.369 7.095 ( 0.595 0.344 0.129) 0.700 7.421 ( -1.480 -0.854 -0.072) 1.710 7.443 ( -0.035 -0.020 0.236) 0.240 7.505 ( 5.468 3.157 -14.406) 15.729 8.205 ( -3.098 -1.788 1.685) 3.954 8.364 ( -1.328 -0.767 5.011) 5.240 8.451 ( -3.408 -1.968 1.329) 4.154 9.009 ( -6.467 -3.734 -0.336) 7.475 9.144 ( 3.627 2.094 -0.007) 4.188 9.496 ( 6.050 3.493 -1.298) 7.106 10.012 ( -1.447 -0.836 3.905) 4.248 10.147 ( -2.583 -1.491 0.379) 3.006 ======================= Grid point 2 (3/85) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( 14.568 8.411 7.843) 18.561 0.878 ( 15.807 9.126 4.543) 18.809 1.670 ( 28.040 16.189 10.496) 34.036 1.817 ( -6.247 -3.607 -0.081) 7.214 2.212 ( -5.019 -2.898 -6.060) 8.385 2.270 ( -5.424 -3.132 2.777) 6.851 2.401 ( -6.116 -3.531 -5.839) 9.164 3.026 ( 6.442 3.719 13.413) 15.338 3.083 ( 9.011 5.203 -3.451) 10.963 3.925 ( 0.075 0.043 -9.959) 9.960 3.998 ( -5.630 -3.251 7.562) 9.972 4.415 ( -4.998 -2.886 -4.543) 7.345 4.605 ( -1.589 -0.918 -0.135) 1.840 4.621 ( -5.655 -3.265 1.033) 6.611 4.696 ( -0.352 -0.203 4.572) 4.590 4.883 ( 0.204 0.118 -2.943) 2.952 5.281 ( 1.073 0.620 0.178) 1.252 5.481 ( 0.817 0.472 -1.671) 1.919 7.129 ( 2.545 1.470 0.336) 2.958 7.382 ( -1.653 -0.954 -1.186) 2.247 7.441 ( -0.524 -0.302 1.310) 1.443 7.558 ( 5.734 3.311 -7.560) 10.050 8.114 ( -6.095 -3.519 2.119) 7.349 8.358 ( -5.795 -3.345 2.147) 7.027 8.376 ( 0.339 0.196 2.718) 2.746 8.857 ( -6.454 -3.726 -1.006) 7.520 9.253 ( 5.677 3.278 0.545) 6.578 9.612 ( 5.098 2.944 -2.930) 6.576 9.996 ( -1.492 -0.861 1.624) 2.367 10.072 ( -4.450 -2.569 1.385) 5.322 ======================= Grid point 3 (4/85) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( 11.454 6.613 6.338) 14.666 1.215 ( 12.601 7.275 1.976) 14.684 1.684 ( -5.320 -3.071 1.505) 6.325 1.881 ( -8.531 -4.925 0.048) 9.851 2.082 ( -3.436 -1.984 -4.945) 6.340 2.228 ( -6.114 -3.530 -3.646) 7.946 2.575 ( 25.787 14.888 8.121) 30.864 3.267 ( 6.642 3.835 15.988) 17.733 3.276 ( 9.775 5.644 -1.576) 11.397 3.841 ( -12.037 -6.950 7.386) 15.740 3.853 ( 0.658 0.380 -15.982) 16.000 4.242 ( -8.919 -5.149 -7.247) 12.593 4.509 ( -4.293 -2.478 2.871) 5.728 4.558 ( -2.524 -1.458 -0.745) 3.009 4.717 ( -0.197 -0.114 5.610) 5.615 4.860 ( -0.199 -0.115 -4.511) 4.517 5.323 ( 2.262 1.306 1.264) 2.902 5.483 ( 0.069 0.040 -1.856) 1.858 7.208 ( 3.708 2.141 0.771) 4.350 7.336 ( -1.226 -0.708 -2.697) 3.046 7.449 ( 0.671 0.388 2.954) 3.054 7.666 ( 7.115 4.108 -6.100) 10.232 7.972 ( -7.278 -4.202 2.491) 8.765 8.227 ( -7.144 -4.125 2.662) 8.668 8.414 ( 1.512 0.873 3.084) 3.544 8.713 ( -5.472 -3.159 -2.578) 6.824 9.392 ( 6.004 3.467 1.584) 7.112 9.673 ( 2.236 1.291 -4.900) 5.539 9.967 ( -1.417 -0.818 -0.340) 1.671 9.980 ( -4.598 -2.655 3.349) 6.278 ======================= Grid point 4 (5/85) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.404 ( 8.681 5.012 3.570) 10.641 1.456 ( 8.153 4.707 -0.113) 9.415 1.601 ( -4.274 -2.467 2.876) 5.712 1.644 ( -9.778 -5.645 -2.851) 11.645 2.020 ( 0.556 0.321 -2.124) 2.219 2.086 ( -4.953 -2.860 -1.304) 5.866 3.169 ( 22.362 12.911 2.696) 25.962 3.493 ( 3.705 2.139 13.575) 14.233 3.500 ( 9.011 5.203 3.300) 10.916 3.578 ( -14.707 -8.491 6.228) 18.088 3.762 ( 2.163 1.249 -19.333) 19.494 3.929 ( -14.262 -8.234 -4.385) 17.042 4.472 ( -0.824 -0.476 2.349) 2.534 4.496 ( -1.953 -1.128 -1.239) 2.574 4.762 ( 0.739 0.427 6.273) 6.331 4.818 ( -0.698 -0.403 -5.869) 5.924 5.391 ( 2.607 1.505 2.195) 3.726 5.454 ( -1.541 -0.890 -2.277) 2.890 7.272 ( 1.047 0.604 2.102) 2.425 7.300 ( -0.426 -0.246 -3.102) 3.141 7.538 ( 5.478 3.163 3.720) 7.338 7.694 ( -3.841 -2.217 -5.598) 7.142 7.924 ( 4.373 2.525 1.056) 5.159 8.074 ( -7.908 -4.566 2.293) 9.415 8.483 ( 2.671 1.542 4.107) 5.136 8.584 ( -4.113 -2.374 -4.128) 6.293 9.531 ( 5.002 2.888 3.225) 6.615 9.642 ( -2.124 -1.226 -5.224) 5.771 9.929 ( -1.951 -1.126 4.138) 4.711 9.936 ( -0.427 -0.247 -2.405) 2.455 ======================= Grid point 10 (6/85) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( -0.000 15.196 14.153) 20.766 0.524 ( -0.000 17.722 11.999) 21.403 0.968 ( -0.000 35.237 20.777) 40.906 1.929 ( 0.000 -3.867 -0.430) 3.891 2.326 ( 0.000 -7.456 -6.749) 10.056 2.452 ( 0.000 -3.336 2.425) 4.125 2.634 ( 0.000 -3.077 1.586) 3.462 2.699 ( -0.000 -0.686 -4.258) 4.313 2.969 ( -0.000 9.319 3.878) 10.094 3.915 ( 0.000 -5.515 -5.962) 8.122 4.073 ( -0.000 4.763 5.387) 7.191 4.559 ( 0.000 -4.401 -0.870) 4.486 4.617 ( 0.000 -5.277 3.443) 6.301 4.647 ( -0.000 -2.942 -5.057) 5.850 4.706 ( 0.000 -0.816 2.864) 2.978 4.939 ( 0.000 2.235 2.995) 3.737 5.265 ( -0.000 -0.015 -0.671) 0.671 5.461 ( -0.000 2.264 -3.050) 3.798 7.103 ( -0.000 0.976 0.993) 1.392 7.374 ( -0.000 4.708 -7.867) 9.168 7.432 ( -0.000 -0.767 -0.964) 1.232 7.485 ( -0.000 7.429 -6.993) 10.203 8.223 ( 0.000 -3.367 3.266) 4.691 8.393 ( 0.000 -4.740 6.063) 7.696 8.446 ( 0.000 -4.595 0.733) 4.653 8.999 ( 0.000 -7.620 -1.347) 7.738 9.112 ( -0.000 2.195 -2.002) 2.971 9.486 ( -0.000 7.184 -2.294) 7.542 10.061 ( 0.000 -1.923 5.839) 6.148 10.148 ( 0.000 -3.134 0.510) 3.175 ======================= Grid point 11 (7/85) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( 7.678 12.046 11.528) 18.357 0.829 ( 8.264 14.102 8.773) 18.551 1.577 ( 17.017 27.836 16.537) 36.577 1.854 ( -3.279 -5.239 -0.004) 6.181 2.185 ( -2.620 -6.288 -6.444) 9.377 2.362 ( -6.878 -5.356 3.452) 9.376 2.486 ( -8.360 0.919 -5.757) 10.192 2.818 ( 11.902 -5.389 1.712) 13.177 3.120 ( 4.927 8.758 4.125) 10.862 3.794 ( 0.574 -10.161 -9.988) 14.260 4.140 ( -3.383 5.568 6.790) 9.410 4.458 ( -5.758 -2.668 -3.879) 7.438 4.599 ( 1.250 -2.033 1.829) 3.006 4.613 ( 0.432 -4.437 -1.294) 4.642 4.717 ( 0.316 -1.086 1.560) 1.927 4.944 ( -3.786 3.498 2.547) 5.750 5.266 ( 0.878 0.065 -0.796) 1.187 5.464 ( 0.190 1.161 -2.257) 2.545 7.118 ( 0.173 1.594 1.227) 2.019 7.396 ( -1.134 -1.259 -1.222) 2.089 7.420 ( 3.031 0.937 -1.212) 3.396 7.511 ( 0.470 7.066 -7.193) 10.094 8.172 ( -3.835 -5.214 3.674) 7.443 8.373 ( -0.011 -3.260 3.050) 4.465 8.392 ( -1.744 -5.858 2.055) 6.448 8.873 ( -3.839 -7.447 -1.202) 8.464 9.189 ( 6.169 3.618 -3.134) 7.808 9.564 ( 2.805 5.999 -3.339) 7.417 10.049 ( -2.975 -0.685 3.897) 4.950 10.098 ( -1.933 -4.421 1.027) 4.933 ======================= Grid point 12 (8/85) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( 9.424 8.234 7.764) 14.727 1.143 ( 9.122 10.605 5.489) 15.027 1.737 ( -4.310 -4.591 1.745) 6.534 1.985 ( -3.793 -0.689 4.286) 5.765 2.062 ( -3.940 -3.262 -4.278) 6.668 2.287 ( -4.366 -1.079 -4.005) 6.022 2.435 ( 12.537 14.526 5.503) 19.962 2.996 ( 14.364 -6.245 4.471) 16.289 3.345 ( 8.276 8.750 4.165) 12.744 3.621 ( 1.470 -14.400 -12.396) 19.057 4.114 ( -10.785 5.155 4.933) 12.931 4.298 ( -7.379 -2.049 -6.716) 10.186 4.549 ( -2.264 -4.121 1.603) 4.968 4.600 ( -2.274 0.211 1.771) 2.890 4.735 ( 1.617 -0.777 3.460) 3.897 4.917 ( -5.279 4.181 1.087) 6.821 5.294 ( 2.704 0.282 -0.185) 2.725 5.461 ( 0.393 0.027 -2.303) 2.336 7.169 ( 2.894 1.920 1.304) 3.710 7.350 ( -1.511 -0.372 -2.075) 2.594 7.456 ( 0.291 -0.065 1.454) 1.484 7.577 ( 4.679 6.082 -6.210) 9.872 8.049 ( -6.081 -6.224 2.927) 9.181 8.294 ( -4.152 -5.904 2.556) 7.657 8.389 ( 2.386 -2.330 3.128) 4.572 8.725 ( -4.354 -6.805 -2.340) 8.410 9.326 ( 7.335 4.454 -2.671) 8.987 9.631 ( 1.933 4.168 -4.681) 6.559 10.004 ( -3.488 -0.886 1.773) 4.011 10.023 ( -2.665 -4.720 2.223) 5.859 ======================= Grid point 13 (9/85) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( 8.210 5.406 4.137) 10.665 1.392 ( 7.055 7.436 2.811) 10.629 1.659 ( -3.705 -3.044 3.929) 6.199 1.784 ( -12.961 -4.256 0.416) 13.648 1.981 ( 1.045 -1.668 -2.701) 3.342 2.136 ( -5.761 -2.950 -4.086) 7.654 2.910 ( 19.906 6.765 0.625) 21.033 3.254 ( 14.448 -4.289 9.122) 17.617 3.428 ( 6.113 -12.547 -13.431) 19.370 3.606 ( 7.381 9.604 4.555) 12.940 3.946 ( -17.039 3.479 0.482) 17.397 4.065 ( -11.840 -2.799 -5.315) 13.276 4.499 ( -1.705 -1.603 1.525) 2.793 4.563 ( -4.176 0.463 4.542) 6.188 4.785 ( 1.043 1.583 1.277) 2.286 4.868 ( -5.365 3.484 1.867) 6.664 5.356 ( 3.929 0.342 0.638) 3.995 5.442 ( -0.402 -1.069 -2.533) 2.778 7.246 ( 2.886 1.105 0.381) 3.114 7.322 ( -1.593 2.062 -1.337) 2.929 7.488 ( 3.929 -0.164 2.114) 4.464 7.656 ( 2.227 1.357 -6.186) 6.713 7.929 ( -2.543 -2.795 2.760) 4.680 8.172 ( -6.551 -5.093 3.391) 8.964 8.444 ( 4.077 -1.838 3.546) 5.708 8.573 ( -3.418 -6.119 -4.472) 8.314 9.479 ( 7.246 4.233 -1.317) 8.494 9.641 ( -1.161 2.633 -5.248) 5.986 9.945 ( -2.908 -0.924 -0.234) 3.060 9.959 ( -1.539 -3.903 3.278) 5.324 ======================= Grid point 14 (10/85) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( -5.561 -3.202 -1.662) 6.629 1.514 ( 0.397 1.445 0.778) 1.688 1.572 ( -1.486 2.962 0.796) 3.408 1.605 ( 0.026 0.816 3.881) 3.966 2.016 ( -1.055 -2.739 -1.705) 3.395 2.050 ( 4.740 3.421 1.985) 6.173 3.153 ( 2.064 -20.316 -9.781) 22.642 3.204 ( 14.943 -5.715 -3.326) 16.340 3.551 ( -13.570 0.257 -8.559) 16.046 3.743 ( -2.451 9.104 5.353) 10.842 3.778 ( 4.729 4.663 -0.945) 6.708 3.914 ( 0.700 2.915 8.863) 9.356 4.481 ( -0.420 0.716 -0.023) 0.830 4.534 ( -3.772 1.433 5.447) 6.779 4.767 ( -3.013 2.060 -4.964) 6.161 4.875 ( -1.166 2.567 6.380) 6.976 5.393 ( -1.295 -1.651 -2.678) 3.402 5.429 ( 3.108 -0.069 1.253) 3.351 7.276 ( -0.447 1.614 -2.083) 2.673 7.319 ( -0.180 0.712 2.466) 2.573 7.560 ( -4.308 -4.556 -4.358) 7.636 7.626 ( 8.304 1.525 2.581) 8.829 7.982 ( 4.746 2.169 -0.725) 5.269 8.018 ( -7.670 -3.395 2.681) 8.806 8.451 ( -1.014 -4.995 -4.826) 7.019 8.531 ( 5.217 -1.246 3.432) 6.368 9.575 ( -3.616 1.117 -4.509) 5.887 9.633 ( 4.910 3.549 1.683) 6.288 9.892 ( -1.071 -0.979 -2.363) 2.773 9.942 ( 0.298 -1.802 2.664) 3.230 ======================= Grid point 15 (11/85) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( -11.678 -4.591 -3.335) 12.984 1.371 ( -12.465 -3.593 -0.243) 12.975 1.610 ( 4.398 1.226 -1.246) 4.733 1.801 ( 8.423 6.288 2.026) 10.704 2.027 ( 4.732 -1.672 2.220) 5.488 2.217 ( 5.399 7.096 4.940) 10.193 2.847 ( -19.100 -12.454 -4.821) 23.305 3.041 ( -3.943 -14.260 -13.170) 19.807 3.501 ( -0.570 1.267 -3.259) 3.543 3.597 ( 0.463 0.924 -2.653) 2.848 3.991 ( 1.583 3.248 8.088) 8.859 4.166 ( 12.389 6.896 5.042) 15.049 4.486 ( -0.675 1.700 0.981) 2.076 4.551 ( 0.764 2.109 2.170) 3.121 4.703 ( -2.073 0.457 -4.516) 4.990 4.917 ( -1.231 2.446 4.531) 5.294 5.335 ( -1.892 -1.361 -1.630) 2.844 5.475 ( 1.703 -0.644 0.860) 2.013 7.237 ( -3.252 -1.538 -0.414) 3.621 7.357 ( 0.812 1.959 1.858) 2.819 7.438 ( -1.961 -2.102 -2.837) 4.039 7.778 ( -0.687 -1.192 6.524) 6.667 7.873 ( 1.379 0.393 -3.627) 3.901 8.123 ( 7.307 2.829 -1.554) 7.988 8.380 ( 0.291 -3.781 -3.037) 4.858 8.635 ( 6.282 -0.763 2.094) 6.665 9.469 ( -6.481 0.414 -2.627) 7.005 9.729 ( -0.531 1.219 4.247) 4.450 9.887 ( 4.675 0.165 -4.221) 6.300 9.958 ( 1.123 -0.165 1.228) 1.673 ======================= Grid point 16 (12/85) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( -15.037 -3.795 -3.320) 15.860 1.084 ( -16.918 -3.333 -1.275) 17.290 1.720 ( 7.572 1.322 -0.207) 7.690 1.918 ( -7.617 -0.249 -1.473) 7.762 2.135 ( 6.940 -0.760 2.887) 7.555 2.298 ( -12.979 -2.466 -1.874) 13.344 2.449 ( -1.384 8.713 6.155) 10.757 2.843 ( 3.320 -13.658 -10.717) 17.676 3.309 ( -13.806 1.645 -1.201) 13.956 3.777 ( 12.950 -1.896 -0.050) 13.088 4.041 ( -1.810 2.574 1.900) 3.676 4.401 ( 5.492 3.125 4.083) 7.523 4.523 ( 3.316 0.565 -0.976) 3.503 4.589 ( 1.536 1.371 -0.788) 2.204 4.677 ( 1.192 0.041 -1.055) 1.593 4.931 ( -1.843 1.507 2.142) 3.203 5.291 ( -1.266 -0.628 -0.459) 1.485 5.488 ( 0.301 -0.563 0.500) 0.811 7.155 ( -3.202 -1.980 -0.168) 3.768 7.389 ( 0.152 0.960 2.015) 2.237 7.418 ( 0.960 0.490 -2.342) 2.578 7.684 ( -6.539 -0.584 3.732) 7.551 8.006 ( 8.500 1.507 -1.130) 8.706 8.258 ( 7.190 1.608 -1.179) 7.462 8.344 ( 0.611 -2.330 -1.597) 2.890 8.751 ( 7.375 -0.392 0.558) 7.406 9.344 ( -7.225 0.225 -1.210) 7.330 9.694 ( -4.878 -0.848 1.786) 5.263 9.982 ( 2.963 0.623 -0.196) 3.034 9.986 ( 4.853 0.791 -1.074) 5.033 ======================= Grid point 17 (13/85) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( -18.190 0.000 0.000) 18.190 0.745 ( -20.480 0.000 0.000) 20.480 1.407 ( -38.847 0.000 0.000) 38.847 1.854 ( 6.812 -0.000 -0.000) 6.812 2.267 ( 7.988 -0.000 -0.000) 7.988 2.310 ( 7.685 -0.000 -0.000) 7.685 2.565 ( 2.127 -0.000 -0.000) 2.127 2.770 ( 1.347 -0.000 -0.000) 1.347 3.096 ( -12.166 0.000 0.000) 12.166 3.933 ( 6.305 -0.000 -0.000) 6.305 4.023 ( -1.985 0.000 0.000) 1.985 4.496 ( 3.981 -0.000 -0.000) 3.981 4.551 ( 2.828 -0.000 -0.000) 2.828 4.666 ( 4.350 -0.000 -0.000) 4.350 4.687 ( -0.462 0.000 0.000) 0.462 4.916 ( -1.412 0.000 0.000) 1.412 5.274 ( -0.479 0.000 0.000) 0.479 5.486 ( -0.293 0.000 0.000) 0.293 7.107 ( -1.429 0.000 0.000) 1.429 7.411 ( 0.657 -0.000 -0.000) 0.657 7.424 ( 0.869 -0.000 -0.000) 0.869 7.614 ( -3.977 0.000 0.000) 3.977 8.133 ( 6.018 -0.000 -0.000) 6.018 8.336 ( 0.511 -0.000 -0.000) 0.511 8.374 ( 5.986 -0.000 -0.000) 5.986 8.883 ( 8.407 -0.000 -0.000) 8.407 9.225 ( -6.418 0.000 0.000) 6.418 9.595 ( -6.568 0.000 0.000) 6.568 9.998 ( 0.437 -0.000 -0.000) 0.437 10.088 ( 5.109 -0.000 -0.000) 5.109 ======================= Grid point 20 (14/85) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( -0.000 11.561 12.634) 17.125 0.955 ( -0.000 13.381 8.605) 15.909 1.825 ( -0.000 27.890 15.199) 31.763 1.828 ( 0.000 -5.814 0.807) 5.870 2.106 ( -0.000 -4.519 -7.230) 8.527 2.400 ( 0.000 -6.781 4.167) 7.959 2.572 ( -0.000 -2.955 -10.585) 10.989 2.612 ( 0.000 -2.479 4.246) 4.917 3.155 ( -0.000 4.181 4.483) 6.130 3.595 ( 0.000 -14.653 -13.362) 19.830 4.287 ( -0.000 8.337 7.375) 11.131 4.464 ( -0.000 -3.155 -5.725) 6.536 4.560 ( 0.000 -3.803 2.055) 4.323 4.578 ( 0.000 0.213 3.267) 3.274 4.725 ( -0.000 0.876 0.398) 0.962 5.022 ( 0.000 2.466 3.029) 3.906 5.249 ( -0.000 -0.377 -1.651) 1.693 5.466 ( -0.000 1.235 -1.757) 2.148 7.157 ( -0.000 2.733 1.544) 3.139 7.379 ( 0.000 -3.032 -1.584) 3.420 7.392 ( -0.000 2.352 -0.751) 2.469 7.534 ( -0.000 6.052 -6.529) 8.902 8.180 ( 0.000 -6.370 5.023) 8.112 8.336 ( 0.000 -7.359 0.982) 7.424 8.367 ( 0.000 -3.324 2.504) 4.162 8.830 ( 0.000 -6.961 -2.423) 7.370 9.132 ( -0.000 2.888 -3.008) 4.170 9.585 ( -0.000 6.696 -3.976) 7.787 10.068 ( 0.000 -5.987 0.888) 6.053 10.092 ( 0.000 -1.299 3.422) 3.661 ======================= Grid point 21 (15/85) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( 3.271 9.282 9.300) 13.540 1.167 ( 5.117 10.412 6.912) 13.505 1.765 ( -2.395 -4.357 3.049) 5.832 1.980 ( -0.892 -5.048 -2.212) 5.583 2.182 ( -4.636 7.958 3.530) 9.863 2.293 ( -1.402 -2.290 -1.297) 2.982 2.449 ( 0.644 4.883 -5.290) 7.228 2.758 ( 11.896 -1.685 7.481) 14.153 3.261 ( 5.054 -1.423 -1.768) 5.540 3.377 ( 3.579 -12.854 -10.080) 16.722 4.349 ( -5.544 2.210 0.211) 5.972 4.361 ( -6.393 3.163 0.320) 7.140 4.541 ( -0.043 -2.439 1.559) 2.895 4.639 ( 0.954 1.791 4.098) 4.573 4.733 ( 0.130 1.123 2.009) 2.305 5.046 ( -2.661 3.406 3.069) 5.302 5.243 ( 1.726 -0.883 -2.024) 2.803 5.456 ( -0.888 0.457 -1.636) 1.917 7.183 ( -0.388 2.965 1.369) 3.288 7.334 ( -0.094 -3.003 -1.408) 3.318 7.443 ( 2.549 1.027 0.477) 2.789 7.551 ( 0.822 5.273 -6.378) 8.316 8.098 ( -4.916 -7.189 4.122) 9.635 8.279 ( -0.066 -6.693 1.854) 6.946 8.353 ( 0.685 -2.400 2.100) 3.262 8.716 ( -3.725 -6.384 -2.553) 7.820 9.206 ( 7.150 2.765 -3.836) 8.572 9.629 ( 0.967 5.652 -4.471) 7.271 10.005 ( -0.801 -6.613 1.409) 6.809 10.069 ( -2.986 -1.416 2.107) 3.919 ======================= Grid point 22 (16/85) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( 4.862 6.774 4.778) 9.610 1.386 ( 5.669 7.585 5.040) 10.727 1.721 ( -2.969 -1.883 5.880) 6.851 1.920 ( 0.392 -2.307 -0.501) 2.393 1.987 ( -12.349 -4.641 0.714) 13.211 2.162 ( -6.043 -3.278 -8.063) 10.596 2.656 ( 13.843 0.795 -2.121) 14.027 3.036 ( 6.046 -12.026 -3.798) 13.986 3.141 ( 12.843 1.759 -2.142) 13.139 3.527 ( 11.488 3.281 3.007) 12.320 4.185 ( -10.473 -2.006 -4.007) 11.391 4.263 ( -12.688 4.656 1.679) 13.619 4.523 ( -1.705 -0.941 1.278) 2.330 4.662 ( -2.370 1.390 6.137) 6.724 4.797 ( 1.581 3.578 1.634) 4.239 5.027 ( -6.012 3.627 3.363) 7.785 5.275 ( 4.616 -1.059 -1.618) 5.005 5.429 ( -0.894 -0.622 -1.752) 2.063 7.229 ( 1.461 2.451 0.766) 2.955 7.324 ( 2.207 0.042 -0.746) 2.330 7.462 ( -0.332 -0.384 0.184) 0.540 7.590 ( 2.756 1.688 -5.375) 6.272 7.967 ( -4.559 -5.393 3.058) 7.695 8.219 ( -2.202 -4.715 3.086) 6.050 8.380 ( 2.992 -1.883 2.700) 4.448 8.555 ( -5.307 -6.378 -4.109) 9.259 9.351 ( 9.359 2.608 -3.729) 10.407 9.660 ( -0.179 4.674 -4.563) 6.534 9.943 ( -0.311 -5.991 2.245) 6.405 10.003 ( -4.144 -1.109 0.861) 4.375 ======================= Grid point 23 (17/85) ======================= q-point: ( 0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( 3.759 3.406 0.730) 5.125 1.563 ( 4.535 6.308 2.725) 8.233 1.645 ( -7.330 -3.248 4.122) 9.014 1.747 ( -11.643 -1.517 1.734) 11.868 1.995 ( -1.544 -2.136 -2.924) 3.936 2.007 ( 4.772 2.151 1.552) 5.460 2.823 ( 3.568 -19.011 -14.840) 24.380 2.875 ( 15.915 -4.047 -1.880) 16.529 3.535 ( 15.315 7.449 4.924) 17.728 3.769 ( 10.116 5.648 -0.492) 11.596 3.904 ( -16.703 -4.238 0.970) 17.259 4.083 ( -13.044 3.465 -0.330) 13.500 4.495 ( -0.986 -0.021 0.423) 1.073 4.668 ( -4.139 1.411 7.769) 8.915 4.824 ( -2.838 3.618 -3.314) 5.668 4.985 ( -4.529 2.825 4.696) 7.110 5.345 ( 4.858 -0.627 -1.054) 5.011 5.395 ( -0.587 -1.440 -1.133) 1.924 7.278 ( 1.612 2.883 -0.463) 3.335 7.362 ( -1.494 1.541 0.927) 2.338 7.493 ( 6.137 -0.419 -0.179) 6.154 7.553 ( -1.329 -4.598 -3.423) 5.884 7.932 ( 2.143 -0.182 1.024) 2.382 8.140 ( -6.788 -2.784 4.689) 8.707 8.382 ( -1.526 -5.414 -5.760) 8.051 8.454 ( 3.771 -1.549 2.209) 4.637 9.512 ( 9.113 2.238 -2.547) 9.723 9.650 ( -2.587 3.096 -3.079) 5.075 9.909 ( -0.399 -3.477 1.242) 3.714 9.934 ( -2.493 -0.928 0.778) 2.772 ======================= Grid point 24 (18/85) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( -10.266 -2.309 -1.314) 10.604 1.527 ( -5.877 -0.275 -0.091) 5.884 1.593 ( -5.063 0.092 1.063) 5.174 1.737 ( 6.711 4.007 1.630) 7.985 1.948 ( 3.073 -1.680 -0.255) 3.512 2.230 ( 7.470 9.469 7.730) 14.325 2.630 ( 4.996 -17.202 -12.704) 21.960 3.069 ( 7.733 -3.149 -1.543) 8.491 3.473 ( -15.983 -0.804 -2.255) 16.161 3.784 ( -9.307 1.687 -2.358) 9.748 3.964 ( 8.331 2.436 5.118) 10.076 4.037 ( 8.710 2.575 1.258) 9.169 4.502 ( 0.903 0.786 0.346) 1.246 4.645 ( -5.049 1.352 6.418) 8.277 4.741 ( -5.357 1.003 -5.112) 7.472 4.988 ( -1.718 1.934 2.930) 3.908 5.345 ( -1.525 -0.571 -1.110) 1.971 5.424 ( 3.814 -0.857 0.169) 3.913 7.301 ( -4.563 1.466 0.286) 4.801 7.355 ( 1.673 1.652 -0.070) 2.352 7.433 ( -1.947 -4.108 -1.518) 4.793 7.666 ( 10.574 0.470 0.817) 10.616 7.962 ( -6.162 -1.370 0.255) 6.318 8.039 ( 2.042 0.727 0.872) 2.336 8.314 ( 1.172 -2.976 -2.722) 4.200 8.536 ( 5.500 -0.843 1.256) 5.704 9.566 ( -4.781 1.406 -1.777) 5.290 9.695 ( 8.081 1.417 0.286) 8.210 9.851 ( -3.231 -0.875 -0.855) 3.455 9.935 ( 1.662 -0.867 0.865) 2.064 ======================= Grid point 25 (19/85) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( -13.229 0.000 0.000) 13.229 1.331 ( -14.320 0.000 0.000) 14.320 1.615 ( 4.782 -0.000 -0.000) 4.782 1.881 ( 7.116 -0.000 -0.000) 7.116 2.028 ( 6.233 -0.000 -0.000) 6.233 2.444 ( -0.953 0.000 0.000) 0.953 2.562 ( 10.299 -0.000 -0.000) 10.299 2.810 ( -26.554 0.000 0.000) 26.554 3.487 ( 5.846 -0.000 -0.000) 5.846 3.588 ( -5.855 0.000 0.000) 5.855 4.065 ( 1.604 -0.000 -0.000) 1.604 4.268 ( 12.711 -0.000 -0.000) 12.711 4.521 ( -0.120 0.000 0.000) 0.120 4.612 ( -3.381 0.000 0.000) 3.381 4.655 ( -0.757 0.000 0.000) 0.757 4.979 ( -1.791 0.000 0.000) 1.791 5.311 ( -1.631 0.000 0.000) 1.631 5.468 ( 1.872 -0.000 -0.000) 1.872 7.213 ( -5.072 0.000 0.000) 5.072 7.394 ( 1.054 -0.000 -0.000) 1.054 7.401 ( 0.260 -0.000 -0.000) 0.260 7.812 ( -8.240 0.000 0.000) 8.240 7.850 ( 10.372 -0.000 -0.000) 10.372 8.142 ( 7.065 -0.000 -0.000) 7.065 8.311 ( 1.045 -0.000 -0.000) 1.045 8.635 ( 6.415 -0.000 -0.000) 6.415 9.463 ( -6.992 0.000 0.000) 6.992 9.775 ( -4.392 0.000 0.000) 4.392 9.852 ( 8.610 -0.000 -0.000) 8.610 9.964 ( 1.637 -0.000 -0.000) 1.637 ======================= Grid point 30 (20/85) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( -0.000 8.193 4.458) 9.328 1.253 ( 0.000 8.526 10.469) 13.502 1.775 ( 0.000 -2.529 5.450) 6.008 1.921 ( 0.000 -4.374 -3.230) 5.437 2.227 ( 0.000 -13.360 -2.151) 13.532 2.345 ( -0.000 10.059 -1.414) 10.158 2.401 ( -0.000 -0.257 -8.367) 8.371 2.751 ( 0.000 9.345 12.440) 15.559 3.074 ( 0.000 -18.341 -16.880) 24.926 3.246 ( 0.000 0.122 4.079) 4.081 4.357 ( -0.000 -1.134 -4.005) 4.163 4.509 ( -0.000 3.288 3.582) 4.862 4.543 ( 0.000 1.896 2.188) 2.896 4.683 ( 0.000 3.427 6.284) 7.158 4.760 ( -0.000 1.872 1.802) 2.598 5.108 ( -0.000 2.947 1.624) 3.365 5.203 ( -0.000 -1.790 -2.079) 2.744 5.463 ( -0.000 0.339 -1.031) 1.086 7.222 ( -0.000 2.249 0.071) 2.250 7.292 ( 0.000 -3.860 -0.668) 3.917 7.430 ( -0.000 1.429 0.458) 1.500 7.550 ( -0.000 3.377 -5.499) 6.453 8.108 ( 0.000 -6.931 4.505) 8.266 8.222 ( 0.000 -5.260 1.897) 5.591 8.342 ( 0.000 -0.909 0.686) 1.139 8.674 ( 0.000 -5.484 -3.412) 6.459 9.143 ( -0.000 1.961 -2.742) 3.371 9.648 ( -0.000 5.449 -4.294) 6.938 9.949 ( 0.000 -7.400 1.220) 7.500 10.087 ( 0.000 -2.070 1.247) 2.417 ======================= Grid point 31 (21/85) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( 2.012 5.784 3.166) 6.894 1.416 ( 2.984 7.107 7.286) 10.607 1.791 ( -1.763 -0.575 7.443) 7.671 1.876 ( 1.010 -1.786 -1.454) 2.515 2.049 ( -3.640 -9.460 -3.865) 10.847 2.255 ( -9.871 0.937 -4.131) 10.741 2.461 ( 7.426 -0.392 -1.900) 7.675 2.773 ( -1.059 -17.568 -16.231) 23.942 3.034 ( 10.781 10.558 8.376) 17.259 3.363 ( 10.504 -0.232 2.555) 10.812 4.285 ( -5.331 -0.366 -2.809) 6.037 4.478 ( -6.888 1.080 2.624) 7.449 4.560 ( -2.265 1.391 -0.172) 2.664 4.748 ( -1.119 2.660 6.468) 7.082 4.817 ( 1.760 3.774 2.119) 4.672 5.139 ( -0.750 2.901 0.596) 3.055 5.183 ( 1.722 -2.486 -1.357) 3.314 5.442 ( -1.825 -0.123 -0.883) 2.031 7.241 ( 0.476 1.871 -0.564) 2.011 7.270 ( 1.989 -2.368 0.464) 3.127 7.456 ( 0.945 0.316 -0.357) 1.059 7.549 ( 0.441 1.448 -4.035) 4.310 8.018 ( -5.056 -5.113 3.023) 7.800 8.205 ( 0.519 -2.986 2.001) 3.631 8.351 ( 1.169 -0.175 1.428) 1.854 8.566 ( -4.478 -4.989 -3.417) 7.524 9.206 ( 6.923 1.433 -2.612) 7.537 9.678 ( 0.388 5.006 -3.854) 6.329 9.890 ( 0.430 -6.795 1.641) 7.003 10.052 ( -2.456 -1.644 0.500) 2.997 ======================= Grid point 32 (22/85) ======================= q-point: ( 0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 2.624 3.148 1.288) 4.296 1.565 ( 3.542 4.995 3.522) 7.064 1.747 ( -4.899 -3.028 3.092) 6.537 1.874 ( -3.504 -3.161 -2.257) 5.231 1.970 ( 2.037 1.967 1.165) 3.062 2.071 ( -9.521 2.982 3.509) 10.576 2.513 ( 1.754 -15.472 -14.646) 21.377 2.603 ( 11.863 -1.590 -1.036) 12.014 3.369 ( 14.448 5.332 3.990) 15.909 3.590 ( 14.007 0.925 0.886) 14.066 4.126 ( -11.936 -0.757 -1.156) 12.016 4.333 ( -12.800 1.498 0.465) 12.895 4.521 ( -2.004 -0.217 0.016) 2.016 4.779 ( -2.497 1.215 5.931) 6.549 4.868 ( -0.325 2.829 -1.728) 3.331 5.114 ( -5.056 1.345 1.995) 5.600 5.231 ( 6.449 -0.911 -1.217) 6.626 5.400 ( -1.944 -0.576 -0.721) 2.152 7.272 ( 1.933 1.412 0.173) 2.400 7.334 ( 5.693 0.529 0.330) 5.727 7.452 ( -0.548 -0.281 -0.199) 0.646 7.521 ( -1.859 -1.858 -2.729) 3.788 7.928 ( -2.230 -1.691 1.304) 3.087 8.209 ( 0.361 -0.624 3.210) 3.290 8.372 ( -4.341 -1.674 -1.654) 4.938 8.410 ( -1.042 -2.379 -1.171) 2.849 9.349 ( 9.897 0.900 -1.651) 10.074 9.696 ( -1.166 3.153 -2.393) 4.126 9.862 ( 1.577 -3.967 1.377) 4.485 9.990 ( -3.570 -0.612 0.172) 3.626 ======================= Grid point 33 (23/85) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.489 ( -0.948 0.000 0.000) 0.948 1.629 ( -7.929 0.000 0.000) 7.929 1.668 ( 4.619 -0.000 -0.000) 4.619 1.743 ( -9.180 0.000 0.000) 9.180 1.915 ( -1.556 0.000 0.000) 1.556 2.197 ( 9.060 -0.000 -0.000) 9.060 2.398 ( 2.308 -0.000 -0.000) 2.308 2.821 ( 15.275 -0.000 -0.000) 15.275 3.636 ( 9.719 -0.000 -0.000) 9.719 3.825 ( 12.228 -0.000 -0.000) 12.228 3.868 ( -15.170 0.000 0.000) 15.170 4.117 ( -12.774 0.000 0.000) 12.774 4.500 ( -0.394 0.000 0.000) 0.394 4.750 ( -3.853 0.000 0.000) 3.853 4.830 ( -5.119 0.000 0.000) 5.119 5.049 ( -3.723 0.000 0.000) 3.723 5.335 ( 6.151 -0.000 -0.000) 6.151 5.365 ( -1.543 0.000 0.000) 1.543 7.325 ( 2.746 -0.000 -0.000) 2.746 7.408 ( 0.414 -0.000 -0.000) 0.414 7.418 ( -6.172 0.000 0.000) 6.172 7.504 ( 8.260 -0.000 -0.000) 8.260 7.935 ( 2.880 -0.000 -0.000) 2.880 8.171 ( -11.016 0.000 0.000) 11.016 8.257 ( 2.280 -0.000 -0.000) 2.280 8.456 ( 4.001 -0.000 -0.000) 4.001 9.517 ( 9.730 -0.000 -0.000) 9.730 9.664 ( -3.092 0.000 0.000) 3.092 9.877 ( 1.006 -0.000 -0.000) 1.006 9.931 ( -2.713 0.000 0.000) 2.713 ======================= Grid point 40 (24/85) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.383 ( -0.000 2.720 1.137) 2.948 1.504 ( -0.000 5.762 6.030) 8.341 1.838 ( 0.000 -1.348 -1.215) 1.815 1.844 ( 0.000 -2.591 4.241) 4.970 1.986 ( 0.000 -1.727 -0.846) 1.923 2.328 ( -0.000 -1.262 -1.865) 2.252 2.390 ( -0.000 0.478 -0.995) 1.104 2.555 ( 0.000 -12.277 -13.097) 17.951 3.080 ( -0.000 8.660 5.296) 10.151 3.260 ( 0.000 -2.487 1.542) 2.926 4.316 ( -0.000 -0.071 -1.274) 1.275 4.550 ( 0.000 -0.040 3.787) 3.787 4.594 ( -0.000 1.034 -3.079) 3.248 4.828 ( 0.000 3.059 4.739) 5.640 4.839 ( -0.000 2.045 2.110) 2.939 5.101 ( -0.000 -1.232 -3.804) 3.999 5.194 ( 0.000 0.507 1.691) 1.765 5.458 ( -0.000 0.015 -0.321) 0.321 7.235 ( 0.000 -1.077 0.640) 1.252 7.237 ( -0.000 -0.230 -1.211) 1.233 7.453 ( -0.000 0.597 0.076) 0.602 7.538 ( -0.000 0.713 -2.074) 2.193 8.042 ( 0.000 -3.131 1.547) 3.492 8.192 ( 0.000 -0.903 1.789) 2.004 8.347 ( -0.000 0.301 0.295) 0.422 8.549 ( 0.000 -2.833 -2.350) 3.681 9.143 ( -0.000 0.612 -1.137) 1.291 9.700 ( -0.000 4.360 -2.700) 5.128 9.832 ( 0.000 -5.591 1.417) 5.768 10.059 ( 0.000 -1.177 0.120) 1.183 ======================= Grid point 41 (25/85) ======================= q-point: (-0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( 2.601 -0.000 -0.000) 2.601 1.570 ( 1.509 -0.000 -0.000) 1.509 1.790 ( -2.516 0.000 0.000) 2.516 1.855 ( 1.398 -0.000 -0.000) 1.398 1.992 ( -1.020 0.000 0.000) 1.020 2.323 ( 1.370 -0.000 -0.000) 1.370 2.326 ( -11.902 0.000 0.000) 11.902 2.441 ( 6.204 -0.000 -0.000) 6.204 3.218 ( 8.326 -0.000 -0.000) 8.326 3.365 ( 12.273 -0.000 -0.000) 12.273 4.266 ( -5.605 0.000 0.000) 5.605 4.517 ( -7.415 0.000 0.000) 7.415 4.553 ( -1.878 0.000 0.000) 1.878 4.842 ( -1.595 0.000 0.000) 1.595 4.870 ( 0.811 -0.000 -0.000) 0.811 5.121 ( 4.718 -0.000 -0.000) 4.718 5.186 ( -2.089 0.000 0.000) 2.089 5.435 ( -2.314 0.000 0.000) 2.314 7.244 ( 1.559 -0.000 -0.000) 1.559 7.258 ( 3.198 -0.000 -0.000) 3.198 7.455 ( -0.160 0.000 0.000) 0.160 7.532 ( -0.632 0.000 0.000) 0.632 7.986 ( -4.483 0.000 0.000) 4.483 8.199 ( 0.609 -0.000 -0.000) 0.609 8.364 ( 1.668 -0.000 -0.000) 1.668 8.481 ( -5.505 0.000 0.000) 5.505 9.202 ( 6.819 -0.000 -0.000) 6.819 9.716 ( -0.111 0.000 0.000) 0.111 9.817 ( 1.291 -0.000 -0.000) 1.291 10.035 ( -2.096 0.000 0.000) 2.096 ======================= Grid point 93 (26/85) ======================= q-point: ( 0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.446 ( 0.000 -0.000 23.658) 23.658 0.446 ( 0.000 -0.000 23.658) 23.658 0.775 ( 0.000 -0.000 40.743) 40.743 1.962 ( -0.000 0.000 -0.775) 0.775 2.416 ( 0.000 0.000 -5.175) 5.175 2.416 ( -0.000 0.000 -5.175) 5.175 2.680 ( -0.000 0.000 -3.285) 3.285 2.797 ( 0.000 -0.000 6.787) 6.787 2.797 ( 0.000 -0.000 6.787) 6.787 3.990 ( 0.000 0.000 -0.471) 0.471 3.990 ( -0.000 -0.000 -0.471) 0.471 4.618 ( -0.000 0.000 -7.342) 7.342 4.633 ( -0.000 0.000 -1.934) 1.934 4.633 ( -0.000 0.000 -1.934) 1.934 4.912 ( 0.000 -0.000 1.858) 1.858 4.912 ( 0.000 -0.000 1.858) 1.858 5.261 ( -0.000 0.000 -0.929) 0.929 5.347 ( -0.000 0.000 -2.978) 2.978 7.099 ( 0.000 -0.000 1.040) 1.040 7.099 ( 0.000 -0.000 1.040) 1.040 7.434 ( -0.000 0.000 -0.885) 0.885 7.434 ( -0.000 0.000 -0.885) 0.885 8.281 ( 0.000 -0.000 4.987) 4.987 8.508 ( 0.000 -0.000 2.350) 2.350 8.508 ( 0.000 -0.000 2.350) 2.350 9.087 ( -0.000 0.000 -1.598) 1.598 9.087 ( -0.000 0.000 -1.598) 1.598 9.377 ( -0.000 0.000 -3.597) 3.597 10.135 ( 0.000 -0.000 0.636) 0.636 10.182 ( 0.000 -0.000 0.677) 0.677 ======================= Grid point 94 (27/85) ======================= q-point: ( 0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 9.082 5.244 18.138) 20.951 0.717 ( 9.049 5.225 18.286) 21.061 1.301 ( 22.193 12.813 28.847) 38.586 1.921 ( -3.241 -1.871 -0.708) 3.809 2.253 ( -6.010 -3.470 -6.989) 9.849 2.402 ( -2.424 -1.400 -4.128) 4.988 2.533 ( -9.374 -5.412 2.756) 11.170 2.847 ( 5.826 3.363 -3.574) 7.617 3.017 ( 7.946 4.587 11.467) 14.686 3.881 ( -4.255 -2.457 -6.334) 8.016 4.080 ( 2.710 1.564 2.361) 3.919 4.489 ( -5.913 -3.414 -7.014) 9.789 4.606 ( -0.213 -0.123 -0.818) 0.854 4.656 ( 0.794 0.458 -2.929) 3.069 4.831 ( -4.278 -2.470 6.934) 8.514 4.892 ( -1.500 -0.866 1.028) 2.014 5.258 ( 0.536 0.309 -0.965) 1.146 5.406 ( 3.184 1.838 -4.425) 5.753 7.108 ( 0.474 0.274 1.288) 1.400 7.277 ( 10.031 5.791 -6.405) 13.236 7.410 ( -1.443 -0.833 -1.148) 2.023 7.439 ( 0.714 0.412 -0.713) 1.090 8.272 ( -3.994 -2.306 5.187) 6.941 8.456 ( -3.496 -2.018 4.500) 6.045 8.494 ( -3.347 -1.932 3.167) 4.997 8.987 ( -6.313 -3.645 -1.976) 7.553 9.111 ( 4.085 2.358 -2.756) 5.463 9.440 ( 5.877 3.393 -4.545) 8.167 10.096 ( -3.118 -1.800 3.224) 4.833 10.160 ( -2.284 -1.318 0.917) 2.792 ======================= Grid point 95 (28/85) ======================= q-point: ( 0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( 10.531 6.080 12.451) 17.403 1.023 ( 9.805 5.661 11.060) 15.827 1.820 ( -5.133 -2.964 0.586) 5.956 1.935 ( 16.055 9.270 14.764) 23.700 2.092 ( -4.319 -2.494 -6.823) 8.451 2.320 ( -2.097 -1.210 -1.258) 2.728 2.337 ( -5.681 -3.280 3.668) 7.515 2.993 ( 9.912 5.723 -5.104) 12.532 3.279 ( 8.298 4.791 13.701) 16.719 3.726 ( -4.300 -2.482 -11.915) 12.908 4.089 ( -4.355 -2.515 1.787) 5.337 4.302 ( -6.058 -3.498 -7.913) 10.562 4.602 ( -0.731 -0.422 1.375) 1.613 4.632 ( -2.098 -1.212 0.633) 2.504 4.816 ( -1.420 -0.820 6.372) 6.580 4.852 ( -2.152 -1.243 -0.529) 2.541 5.282 ( 1.968 1.136 -0.070) 2.274 5.430 ( 1.499 0.865 -3.659) 4.048 7.147 ( 2.425 1.400 1.603) 3.226 7.351 ( -2.160 -1.247 -2.166) 3.303 7.436 ( 7.264 4.194 -4.488) 9.513 7.457 ( 0.995 0.575 0.333) 1.196 8.170 ( -7.183 -4.147 3.582) 9.035 8.408 ( -5.783 -3.339 3.145) 7.381 8.440 ( -0.484 -0.279 4.111) 4.149 8.823 ( -7.006 -4.045 -2.695) 8.527 9.225 ( 7.279 4.202 -2.753) 8.844 9.529 ( 4.559 2.632 -5.766) 7.807 10.040 ( -3.519 -2.031 2.221) 4.630 10.101 ( -3.478 -2.008 1.529) 4.297 ======================= Grid point 96 (29/85) ======================= q-point: ( 0.44 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( 8.774 5.066 5.691) 11.621 1.290 ( 8.146 4.703 7.822) 12.234 1.733 ( -3.605 -2.081 3.878) 5.689 1.906 ( -12.749 -7.360 2.740) 14.974 1.983 ( -1.679 -0.969 -5.598) 5.924 2.171 ( -5.218 -3.013 -3.045) 6.751 2.710 ( 21.062 12.160 3.520) 24.574 3.244 ( 14.492 8.367 0.157) 16.734 3.531 ( 6.196 3.577 11.693) 13.708 3.552 ( -3.486 -2.012 -15.673) 16.181 3.910 ( -10.815 -6.244 -0.021) 12.489 4.108 ( -7.917 -4.571 -6.141) 11.013 4.575 ( -2.957 -1.707 2.934) 4.502 4.589 ( -3.083 -1.780 5.058) 6.185 4.795 ( -2.121 -1.224 -2.188) 3.284 4.841 ( -0.032 -0.019 6.966) 6.966 5.343 ( 3.131 1.807 0.953) 3.738 5.428 ( 0.319 0.184 -3.951) 3.968 7.232 ( 3.882 2.241 1.855) 4.851 7.288 ( -1.916 -1.106 -2.424) 3.281 7.494 ( 2.070 1.195 1.820) 3.004 7.559 ( 5.860 3.383 -4.982) 8.403 8.023 ( -6.970 -4.024 3.016) 8.595 8.286 ( -7.044 -4.067 3.375) 8.806 8.477 ( 1.648 0.951 3.409) 3.904 8.645 ( -6.591 -3.805 -4.692) 8.941 9.386 ( 8.110 4.682 -1.634) 9.506 9.562 ( 1.829 1.056 -6.803) 7.123 9.969 ( -3.423 -1.976 0.318) 3.965 10.036 ( -3.243 -1.873 2.370) 4.432 ======================= Grid point 97 (30/85) ======================= q-point: ( 0.56 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.475 ( 5.979 3.452 2.290) 7.274 1.484 ( 6.164 3.559 4.859) 8.618 1.622 ( -12.691 -7.327 0.697) 14.671 1.667 ( -5.321 -3.072 3.542) 7.092 1.986 ( 4.174 2.410 -0.836) 4.891 2.058 ( -2.921 -1.687 -2.147) 3.999 3.113 ( 17.032 9.833 -8.925) 21.597 3.363 ( -2.518 -1.454 -20.532) 20.737 3.556 ( -11.686 -6.747 -4.324) 14.170 3.642 ( -10.386 -5.996 -0.839) 12.022 3.647 ( 16.564 9.563 9.974) 21.571 3.992 ( -0.419 -0.242 10.667) 10.678 4.520 ( -3.397 -1.961 3.699) 5.391 4.556 ( -2.809 -1.622 5.645) 6.511 4.733 ( -1.953 -1.128 -2.682) 3.504 4.893 ( 0.375 0.216 7.362) 7.374 5.393 ( -1.048 -0.605 -4.154) 4.327 5.421 ( 2.983 1.722 1.114) 3.620 7.247 ( -0.279 -0.161 -2.464) 2.485 7.316 ( 1.987 1.147 2.585) 3.457 7.581 ( -1.668 -0.963 -6.183) 6.476 7.592 ( 5.882 3.396 2.048) 7.094 7.958 ( 0.655 0.378 2.733) 2.835 8.125 ( -9.223 -5.325 2.691) 10.985 8.493 ( -3.806 -2.197 -5.429) 6.985 8.549 ( 2.988 1.725 2.728) 4.398 9.528 ( -0.986 -0.569 -6.956) 7.049 9.559 ( 7.775 4.489 0.066) 8.979 9.899 ( -2.480 -1.432 -1.383) 3.180 9.993 ( -1.930 -1.115 2.682) 3.487 ======================= Grid point 98 (31/85) ======================= q-point: (-0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( -11.406 -6.585 -1.447) 13.250 1.463 ( -9.650 -5.571 0.148) 11.144 1.576 ( 3.221 1.860 0.328) 3.734 1.716 ( 7.767 4.485 4.459) 10.016 2.049 ( 2.699 1.558 0.870) 3.236 2.126 ( 6.915 3.992 3.453) 8.699 3.080 ( -24.553 -14.175 -5.217) 28.827 3.161 ( -3.672 -2.120 -20.043) 20.487 3.406 ( 15.203 8.778 -12.283) 21.426 3.442 ( -7.392 -4.268 -3.723) 9.312 4.057 ( 14.285 8.247 7.929) 18.302 4.097 ( -0.491 -0.283 16.205) 16.215 4.485 ( -1.597 -0.922 3.524) 3.978 4.543 ( -0.483 -0.279 2.435) 2.498 4.684 ( -1.116 -0.644 -1.182) 1.748 4.936 ( -0.487 -0.281 6.618) 6.642 5.339 ( -1.486 -0.858 -3.405) 3.813 5.478 ( 1.572 0.908 0.460) 1.873 7.240 ( 0.208 0.120 -1.350) 1.371 7.358 ( 0.514 0.297 3.066) 3.123 7.458 ( -4.522 -2.611 -4.778) 7.078 7.765 ( 8.172 4.718 1.149) 9.507 7.920 ( -9.538 -5.507 0.887) 11.049 8.053 ( 5.850 3.377 0.179) 6.757 8.410 ( -1.526 -0.881 -3.379) 3.810 8.639 ( 3.819 2.205 1.661) 4.712 9.440 ( -3.054 -1.763 -6.362) 7.274 9.720 ( 4.855 2.803 3.066) 6.390 9.850 ( 0.236 0.136 -3.867) 3.877 9.982 ( -0.577 -0.333 2.442) 2.531 ======================= Grid point 99 (32/85) ======================= q-point: (-0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( -13.070 -7.546 -1.648) 15.182 1.194 ( -13.929 -8.042 -0.452) 16.090 1.674 ( 5.828 3.365 0.436) 6.744 1.903 ( 4.766 2.752 2.200) 5.927 2.161 ( 5.392 3.113 3.466) 7.126 2.313 ( 5.740 3.314 4.712) 8.132 2.470 ( -24.498 -14.144 -1.996) 28.358 2.956 ( -3.983 -2.300 -17.083) 17.691 3.268 ( -6.678 -3.855 -2.107) 7.993 3.648 ( 13.247 7.648 -12.897) 20.008 4.136 ( -4.102 -2.368 14.286) 15.051 4.355 ( 8.474 4.893 4.394) 10.726 4.497 ( 1.538 0.888 1.806) 2.533 4.552 ( 0.827 0.478 -2.210) 2.407 4.681 ( 0.463 0.267 2.008) 2.077 4.952 ( -1.234 -0.712 5.167) 5.360 5.294 ( -0.945 -0.546 -1.877) 2.171 5.497 ( 0.139 0.080 -0.201) 0.258 7.204 ( -3.323 -1.918 0.279) 3.847 7.383 ( 0.268 0.154 2.210) 2.232 7.387 ( 0.881 0.509 -3.531) 3.675 7.740 ( -6.441 -3.719 0.088) 7.438 7.951 ( 7.539 4.353 1.393) 8.816 8.193 ( 6.680 3.856 -0.908) 7.766 8.368 ( -0.982 -0.567 -1.862) 2.180 8.740 ( 4.760 2.748 0.338) 5.507 9.322 ( -4.071 -2.350 -5.481) 7.220 9.733 ( -3.496 -2.019 1.216) 4.216 9.928 ( 6.627 3.826 -1.724) 7.844 9.993 ( 0.130 0.075 2.528) 2.533 ======================= Grid point 100 (33/85) ======================= q-point: (-0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( -14.663 -8.466 2.955) 17.188 0.854 ( -16.565 -9.564 2.142) 19.248 1.617 ( -30.765 -17.762 5.137) 35.894 1.820 ( 6.240 3.603 0.223) 7.208 2.213 ( 5.339 3.083 -4.040) 7.371 2.315 ( 5.809 3.354 4.991) 8.361 2.517 ( 5.628 3.249 6.076) 8.897 2.787 ( -2.808 -1.621 -12.277) 12.698 3.115 ( -6.789 -3.920 0.784) 7.878 3.822 ( 8.860 5.115 -11.035) 15.047 4.114 ( -4.350 -2.512 10.417) 11.565 4.482 ( 2.647 1.528 2.740) 4.104 4.557 ( 1.291 0.745 -2.321) 2.759 4.584 ( 5.150 2.973 -2.802) 6.573 4.702 ( -0.127 -0.073 2.184) 2.189 4.952 ( -1.319 -0.761 4.121) 4.393 5.272 ( -0.346 -0.200 -0.856) 0.945 5.490 ( -0.436 -0.252 -0.618) 0.797 7.134 ( -2.613 -1.508 0.821) 3.126 7.396 ( 0.227 0.131 0.299) 0.398 7.411 ( 1.876 1.083 -1.799) 2.816 7.631 ( -3.750 -2.165 -1.593) 4.614 8.110 ( 5.644 3.259 2.049) 6.832 8.332 ( 6.018 3.475 -0.587) 6.974 8.344 ( -0.219 -0.127 -0.332) 0.418 8.860 ( 6.125 3.536 -0.736) 7.110 9.200 ( -3.888 -2.245 -4.167) 6.125 9.632 ( -5.530 -3.193 -0.873) 6.445 10.016 ( 0.265 0.153 3.706) 3.718 10.058 ( 5.160 2.979 -0.000) 5.958 ======================= Grid point 103 (34/85) ======================= q-point: ( 0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( 0.000 8.602 18.244) 20.170 0.829 ( 0.000 7.914 20.118) 21.619 1.462 ( 0.000 19.435 28.583) 34.565 1.918 ( 0.000 -3.261 -0.562) 3.309 2.190 ( 0.000 -7.876 -7.441) 10.835 2.422 ( -0.000 2.346 -5.554) 6.029 2.639 ( -0.000 0.324 -0.687) 0.760 2.704 ( 0.000 -10.211 4.665) 11.226 3.086 ( -0.000 8.038 9.028) 12.088 3.782 ( 0.000 -11.968 -8.518) 14.690 4.145 ( -0.000 9.465 1.937) 9.661 4.466 ( -0.000 -2.406 -10.392) 10.667 4.598 ( 0.000 -0.724 1.294) 1.483 4.634 ( -0.000 -0.240 -0.416) 0.480 4.780 ( 0.000 -8.176 3.726) 8.984 4.982 ( -0.000 2.937 1.388) 3.248 5.245 ( -0.000 -0.136 -1.449) 1.455 5.391 ( -0.000 5.173 -4.140) 6.626 7.131 ( 0.000 1.227 1.971) 2.322 7.242 ( -0.000 10.136 -3.614) 10.761 7.408 ( -0.000 -1.027 -1.527) 1.840 7.431 ( -0.000 1.283 -1.781) 2.196 8.316 ( 0.000 -4.084 6.521) 7.694 8.478 ( 0.000 -5.770 2.658) 6.353 8.496 ( 0.000 -5.597 5.396) 7.775 8.959 ( 0.000 -7.737 -2.950) 8.281 9.075 ( -0.000 1.251 -2.225) 2.552 9.415 ( -0.000 7.477 -5.222) 9.120 10.132 ( 0.000 -0.891 2.104) 2.284 10.162 ( 0.000 -3.112 0.821) 3.218 ======================= Grid point 104 (35/85) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( 3.344 6.359 16.221) 17.741 1.049 ( 4.877 8.177 13.994) 16.926 1.855 ( -2.204 -2.900 1.387) 3.898 1.919 ( 11.187 16.150 15.013) 24.726 2.058 ( -1.886 -5.690 -6.179) 8.609 2.363 ( -3.221 1.782 -4.557) 5.858 2.460 ( -10.945 -8.166 4.639) 14.422 2.810 ( 10.923 -0.829 -0.223) 10.957 3.267 ( 6.692 3.511 10.658) 13.065 3.585 ( 0.191 -14.463 -12.261) 18.962 4.220 ( -4.251 8.923 1.077) 9.943 4.327 ( -5.629 -1.351 -10.052) 11.599 4.608 ( -0.032 -1.546 2.126) 2.629 4.641 ( 0.521 0.266 2.054) 2.135 4.759 ( 1.867 -4.198 2.476) 5.219 4.988 ( -3.776 4.232 1.778) 5.944 5.246 ( 1.746 -0.358 -1.211) 2.155 5.411 ( 0.039 2.919 -3.270) 4.384 7.150 ( -0.046 1.726 2.202) 2.798 7.360 ( 3.159 6.805 -3.565) 8.306 7.372 ( 0.041 -0.692 -1.239) 1.420 7.442 ( 0.991 1.148 -1.589) 2.196 8.255 ( -5.568 -5.907 4.995) 9.531 8.427 ( -0.491 -6.624 2.986) 7.282 8.458 ( -1.197 -5.518 4.735) 7.369 8.835 ( -3.530 -7.425 -2.908) 8.721 9.130 ( 5.775 3.046 -2.977) 7.176 9.477 ( 2.402 6.443 -5.858) 9.033 10.103 ( -3.416 -1.129 1.802) 4.024 10.119 ( -1.407 -4.100 0.986) 4.446 ======================= Grid point 105 (36/85) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( 5.098 4.196 10.317) 12.249 1.290 ( 5.720 6.904 9.289) 12.910 1.791 ( -2.812 -1.952 4.171) 5.396 1.950 ( -1.014 -2.887 -5.706) 6.475 2.079 ( -9.845 -2.106 2.908) 10.479 2.212 ( -7.725 -6.479 -2.766) 10.455 2.523 ( 14.997 8.993 0.262) 17.488 3.058 ( 15.047 4.753 5.217) 16.620 3.327 ( 2.760 -16.793 -11.816) 20.718 3.527 ( 7.553 1.346 7.618) 10.811 4.127 ( -11.000 4.718 -5.717) 13.264 4.180 ( -8.856 1.695 -3.838) 9.800 4.588 ( -1.028 -3.675 2.941) 4.818 4.667 ( -1.414 1.616 4.641) 5.114 4.777 ( 1.244 -1.050 1.569) 2.261 4.969 ( -5.364 4.690 3.510) 7.943 5.287 ( 4.200 -0.650 -0.399) 4.269 5.408 ( -0.256 1.274 -3.134) 3.393 7.202 ( 2.423 1.604 2.237) 3.667 7.315 ( -2.140 -0.019 -1.667) 2.712 7.460 ( 2.021 0.917 -1.658) 2.770 7.494 ( 4.587 4.249 -1.855) 6.522 8.110 ( -6.937 -6.295 3.719) 10.079 8.346 ( -3.229 -6.200 2.794) 7.528 8.453 ( 2.122 -3.192 3.454) 5.160 8.663 ( -5.833 -7.215 -4.363) 10.253 9.271 ( 8.720 3.663 -2.574) 9.802 9.526 ( 1.191 5.063 -6.497) 8.323 10.030 ( -4.721 -1.246 0.841) 4.954 10.058 ( -1.625 -4.316 1.427) 4.827 ======================= Grid point 106 (37/85) ======================= q-point: ( 0.56 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( 5.188 2.349 5.419) 7.862 1.479 ( 4.604 5.362 5.713) 9.088 1.744 ( -5.789 -3.297 4.515) 8.048 1.817 ( -14.684 -5.203 2.567) 15.788 1.942 ( 3.653 2.963 -0.126) 4.705 2.055 ( -2.817 -4.474 -4.886) 7.198 2.827 ( 16.769 4.321 -9.377) 19.693 3.093 ( 3.811 -16.731 -18.062) 24.914 3.467 ( 16.326 4.220 11.163) 20.223 3.659 ( -1.145 3.397 -1.705) 3.970 3.941 ( -17.420 6.042 -1.663) 18.512 4.026 ( -1.461 -1.899 3.389) 4.150 4.547 ( -1.683 -3.765 3.820) 5.621 4.673 ( -3.762 2.078 4.656) 6.336 4.773 ( -3.050 0.875 0.985) 3.322 4.963 ( -2.589 2.746 5.737) 6.867 5.350 ( 3.404 -0.795 -1.968) 4.011 5.396 ( 0.646 0.530 -1.445) 1.669 7.242 ( -0.135 0.376 -0.670) 0.780 7.321 ( 1.354 3.115 1.195) 3.600 7.502 ( 4.143 -0.763 -1.436) 4.451 7.564 ( 1.963 1.201 -2.876) 3.683 7.990 ( -3.208 -3.511 4.009) 6.220 8.237 ( -6.836 -4.564 3.272) 8.847 8.467 ( -2.828 -6.581 -5.752) 9.187 8.502 ( 3.219 -1.970 1.178) 3.954 9.443 ( 8.787 3.289 -1.834) 9.560 9.533 ( -0.773 4.747 -6.286) 7.915 9.942 ( -4.479 -0.985 -0.131) 4.588 10.008 ( -0.841 -3.644 1.890) 4.190 ======================= Grid point 107 (38/85) ======================= q-point: (-0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( -6.614 -4.675 -0.506) 8.115 1.556 ( -4.889 -1.918 3.799) 6.482 1.593 ( -5.236 0.838 0.423) 5.319 1.688 ( 2.564 2.566 4.747) 5.974 1.987 ( 2.543 -2.464 -1.527) 3.856 2.103 ( 6.301 7.309 4.402) 10.607 2.880 ( 5.058 -16.709 -17.557) 24.759 3.075 ( 14.231 0.250 -10.010) 17.401 3.407 ( -18.686 0.864 -7.744) 20.246 3.640 ( -11.588 6.346 -5.984) 14.503 3.947 ( 12.084 6.558 9.007) 16.436 4.116 ( 5.464 -4.036 12.029) 13.815 4.519 ( -0.905 -1.744 3.502) 4.016 4.640 ( -5.309 2.200 3.372) 6.663 4.718 ( -4.234 0.148 1.663) 4.551 4.992 ( -0.981 0.737 5.944) 6.069 5.332 ( -0.996 0.014 -3.815) 3.943 5.442 ( 3.242 -0.478 0.216) 3.284 7.244 ( -0.354 2.603 -1.268) 2.917 7.362 ( 0.090 -0.415 1.892) 1.939 7.475 ( -2.706 -1.902 -4.419) 5.520 7.652 ( 8.596 1.170 0.183) 8.677 7.994 ( 0.787 -1.051 1.626) 2.090 8.061 ( -8.160 -2.506 1.560) 8.678 8.368 ( 0.757 -4.062 -3.495) 5.412 8.569 ( 5.229 -1.526 0.526) 5.473 9.473 ( -3.754 3.821 -6.271) 8.247 9.642 ( 8.702 3.792 -0.172) 9.494 9.863 ( -3.652 -0.804 -0.800) 3.824 9.985 ( 0.276 -2.463 2.001) 3.185 ======================= Grid point 108 (39/85) ======================= q-point: (-0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.233 ( -12.805 -4.457 0.334) 13.563 1.366 ( -13.034 -3.545 -0.503) 13.517 1.613 ( 3.800 0.641 1.647) 4.191 1.848 ( 6.752 3.586 2.628) 8.084 2.060 ( 7.322 -1.519 1.239) 7.580 2.323 ( 5.022 9.490 6.240) 12.419 2.703 ( 1.872 -13.734 -12.800) 18.867 2.855 ( -23.488 -5.502 -3.496) 24.376 3.390 ( 13.406 6.504 -11.750) 18.977 3.455 ( -11.921 7.037 -6.753) 15.402 4.201 ( 1.368 -6.575 11.941) 13.700 4.249 ( 11.859 3.120 4.048) 12.914 4.520 ( -0.379 0.082 1.127) 1.192 4.592 ( -4.591 2.199 2.303) 5.588 4.681 ( -0.470 -1.398 2.674) 3.054 5.004 ( -1.636 -0.759 4.651) 4.988 5.296 ( -1.084 0.549 -2.545) 2.820 5.476 ( 1.675 -0.726 -0.552) 1.907 7.235 ( -2.931 -0.841 0.287) 3.062 7.345 ( 0.972 -0.000 -3.132) 3.280 7.425 ( -1.421 0.786 1.467) 2.188 7.783 ( 0.836 0.396 -6.125) 6.195 7.885 ( 0.843 -1.522 4.754) 5.063 8.120 ( 5.586 2.477 1.154) 6.219 8.339 ( 0.875 -2.624 -1.278) 3.047 8.650 ( 6.106 -1.209 -0.438) 6.240 9.389 ( -6.154 4.058 -5.542) 9.223 9.786 ( -3.912 -0.766 0.092) 3.987 9.823 ( 8.445 2.701 -0.675) 8.892 9.992 ( 1.123 -1.509 2.222) 2.912 ======================= Grid point 109 (40/85) ======================= q-point: (-0.11 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( -14.253 -2.308 4.310) 15.068 1.090 ( -16.120 -2.750 1.972) 16.471 1.728 ( 7.175 0.917 1.058) 7.311 1.947 ( -5.319 -0.797 3.804) 6.588 2.159 ( 2.223 -4.721 -0.077) 5.219 2.284 ( -10.182 -0.005 0.600) 10.200 2.554 ( -2.542 -0.330 0.378) 2.591 2.672 ( 5.692 3.024 -3.037) 7.126 3.275 ( -11.542 3.868 -1.908) 12.322 3.621 ( 13.192 7.128 -12.757) 19.687 4.193 ( -2.060 -7.101 10.377) 12.742 4.424 ( 5.945 -0.791 -1.764) 6.252 4.527 ( 1.655 0.467 0.740) 1.872 4.578 ( -0.979 2.717 1.430) 3.222 4.697 ( 1.330 -1.273 1.959) 2.689 4.984 ( -1.641 -2.524 3.332) 4.491 5.275 ( -0.738 0.696 -1.314) 1.660 5.482 ( 0.364 -0.475 -1.015) 1.178 7.162 ( -2.980 -2.247 0.867) 3.831 7.370 ( 2.140 1.288 -2.409) 3.470 7.425 ( -1.176 1.192 1.442) 2.210 7.668 ( -5.141 -1.436 -5.017) 7.326 8.028 ( 8.198 0.566 3.099) 8.782 8.254 ( 6.579 2.557 0.648) 7.088 8.331 ( 0.833 -0.569 0.229) 1.035 8.748 ( 7.209 -0.430 -0.902) 7.278 9.286 ( -6.938 4.135 -4.331) 9.165 9.691 ( -5.126 -1.533 -1.989) 5.708 9.980 ( 6.958 1.995 0.875) 7.291 10.017 ( 1.519 -1.452 2.997) 3.661 ======================= Grid point 113 (41/85) ======================= q-point: ( 0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( 0.000 6.021 12.944) 14.276 1.198 ( 0.000 6.284 16.582) 17.733 1.857 ( 0.000 -3.024 2.521) 3.937 1.957 ( -0.000 -1.236 -8.175) 8.268 2.086 ( -0.000 12.602 9.615) 15.851 2.348 ( -0.000 -1.373 -10.451) 10.541 2.521 ( 0.000 -13.717 5.732) 14.867 2.711 ( 0.000 4.152 8.501) 9.461 3.293 ( 0.000 0.946 10.123) 10.168 3.332 ( 0.000 -18.528 -14.770) 23.695 4.309 ( -0.000 0.756 -10.761) 10.788 4.361 ( -0.000 10.392 -0.070) 10.393 4.607 ( 0.000 -3.644 2.962) 4.696 4.661 ( 0.000 2.432 5.249) 5.785 4.740 ( 0.000 0.406 1.614) 1.664 5.053 ( -0.000 3.301 -0.023) 3.301 5.218 ( -0.000 -0.786 -1.289) 1.509 5.427 ( -0.000 2.843 -2.401) 3.721 7.189 ( -0.000 1.785 1.839) 2.562 7.355 ( 0.000 -2.667 -0.965) 2.836 7.374 ( -0.000 6.180 -0.841) 6.237 7.437 ( -0.000 3.041 -3.841) 4.899 8.284 ( 0.000 -7.194 5.903) 9.306 8.365 ( 0.000 -8.074 1.948) 8.306 8.430 ( 0.000 -6.951 4.180) 8.111 8.772 ( 0.000 -6.947 -3.694) 7.868 9.088 ( -0.000 2.434 -1.588) 2.906 9.491 ( -0.000 7.377 -5.906) 9.450 10.084 ( 0.000 -5.810 0.656) 5.847 10.132 ( 0.000 -1.550 1.054) 1.875 ======================= Grid point 114 (42/85) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( 2.121 3.508 10.587) 11.353 1.356 ( 1.401 5.696 12.326) 13.651 1.845 ( -1.517 -0.366 5.546) 5.761 1.892 ( 0.290 -2.514 -5.843) 6.368 2.163 ( -3.741 -0.699 -7.810) 8.688 2.288 ( -5.060 -6.450 2.329) 8.522 2.393 ( 3.239 1.031 -1.267) 3.627 2.942 ( 10.794 6.377 11.897) 17.283 3.040 ( -0.024 -19.762 -14.904) 24.752 3.432 ( 8.351 -1.838 9.159) 12.530 4.219 ( -5.007 2.672 -9.150) 10.767 4.387 ( -7.209 8.046 -2.642) 11.122 4.587 ( -0.683 -2.910 3.230) 4.401 4.732 ( 0.073 2.887 5.818) 6.495 4.770 ( 0.951 1.979 1.812) 2.847 5.078 ( -0.706 3.519 -0.470) 3.620 5.217 ( 1.796 -1.360 -0.059) 2.254 5.423 ( -1.427 1.596 -1.924) 2.878 7.212 ( 0.341 1.535 1.717) 2.328 7.318 ( -0.535 -2.221 -0.304) 2.305 7.439 ( 1.737 0.787 -1.489) 2.419 7.461 ( 1.842 5.477 -2.507) 6.299 8.178 ( -6.005 -7.880 4.687) 10.960 8.313 ( 0.327 -7.075 1.597) 7.260 8.403 ( 1.331 -4.537 2.871) 5.532 8.655 ( -3.845 -6.609 -3.905) 8.585 9.157 ( 6.113 2.496 -1.111) 6.696 9.531 ( 0.656 6.755 -5.941) 9.020 10.026 ( -0.197 -6.159 0.839) 6.219 10.091 ( -3.161 -1.870 0.426) 3.697 ======================= Grid point 115 (43/85) ======================= q-point: ( 0.56 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( 2.353 2.006 7.639) 8.241 1.503 ( 2.754 4.839 6.808) 8.795 1.828 ( -3.415 -1.925 1.746) 4.291 1.903 ( 1.959 2.489 3.379) 4.632 2.000 ( -4.088 -8.421 -6.178) 11.216 2.068 ( -12.402 -1.330 4.151) 13.146 2.556 ( 12.586 2.894 -8.406) 15.410 2.756 ( 2.095 -18.989 -16.819) 25.453 3.313 ( 15.457 5.026 11.419) 19.864 3.618 ( 8.679 -0.719 5.526) 10.314 4.093 ( -6.886 1.724 -4.774) 8.554 4.252 ( -13.916 5.857 -3.103) 15.414 4.562 ( -1.373 -2.800 3.216) 4.479 4.757 ( -2.412 2.465 0.451) 3.478 4.833 ( 0.399 2.230 5.348) 5.808 5.079 ( -3.399 3.078 0.897) 4.672 5.259 ( 4.688 -1.629 0.632) 5.003 5.394 ( -1.409 0.413 -1.982) 2.467 7.252 ( 0.657 1.113 1.714) 2.147 7.318 ( 2.351 1.186 -0.174) 2.639 7.451 ( 0.704 0.150 -1.038) 1.264 7.516 ( 1.850 0.697 -2.877) 3.491 8.037 ( -4.858 -6.413 4.761) 9.348 8.271 ( 0.169 -4.156 2.133) 4.675 8.413 ( 1.248 -3.368 0.236) 3.599 8.468 ( -6.117 -5.584 -4.869) 9.608 9.310 ( 9.243 2.479 -0.182) 9.571 9.562 ( -0.415 6.491 -5.923) 8.797 9.976 ( 0.296 -5.524 1.365) 5.697 10.010 ( -4.416 -1.273 -0.005) 4.595 ======================= Grid point 116 (44/85) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( -0.226 -0.003 3.242) 3.250 1.612 ( 1.543 1.728 2.282) 3.252 1.740 ( -10.645 -4.678 4.502) 12.468 1.755 ( -5.976 -0.537 0.800) 6.053 1.919 ( -0.165 -2.044 -3.480) 4.039 2.113 ( 5.603 8.185 7.549) 12.465 2.532 ( 4.300 -15.432 -15.025) 21.963 2.770 ( 15.365 2.265 -8.945) 17.923 3.618 ( 2.183 2.804 1.864) 4.013 3.697 ( 0.802 4.405 -3.872) 5.920 4.013 ( -2.422 -2.902 7.145) 8.083 4.067 ( -6.409 2.381 0.196) 6.840 4.537 ( -0.925 -2.364 3.823) 4.589 4.714 ( -3.365 1.089 -3.544) 5.007 4.854 ( -4.922 1.072 6.882) 8.529 5.051 ( -2.328 0.534 1.993) 3.111 5.322 ( 1.789 0.830 -1.216) 2.317 5.376 ( 1.997 -1.282 -0.810) 2.507 7.279 ( -0.177 3.451 0.521) 3.495 7.385 ( 0.323 1.577 1.469) 2.179 7.445 ( -0.068 -1.399 -3.995) 4.233 7.524 ( 5.267 -2.153 -0.610) 5.722 7.982 ( 0.274 -2.973 4.325) 5.256 8.199 ( -10.757 -3.130 -1.139) 11.260 8.284 ( 2.248 -3.357 -1.804) 4.425 8.467 ( 4.352 -1.622 -1.054) 4.762 9.491 ( 7.730 2.964 0.297) 8.284 9.569 ( -0.712 5.732 -5.043) 7.668 9.923 ( -4.016 -1.205 0.144) 4.195 9.954 ( 0.748 -3.479 1.290) 3.785 ======================= Grid point 117 (45/85) ======================= q-point: (-0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( -10.136 -1.585 1.288) 10.340 1.538 ( -10.346 -1.139 -0.024) 10.409 1.601 ( -1.009 -1.054 1.429) 2.042 1.791 ( 4.454 0.209 3.870) 5.904 1.938 ( 4.875 -1.044 -1.043) 5.094 2.355 ( 11.124 -1.473 -4.120) 11.954 2.421 ( 1.410 2.319 0.281) 2.729 2.994 ( 11.340 3.221 -7.041) 13.732 3.381 ( -18.808 5.299 -5.931) 20.421 3.696 ( -10.277 6.330 -4.967) 13.053 4.075 ( 9.924 -1.917 2.529) 10.420 4.134 ( 6.916 -7.431 10.175) 14.373 4.532 ( -0.393 -1.263 2.475) 2.806 4.636 ( -2.352 -1.472 -3.654) 4.588 4.790 ( -7.228 0.177 6.478) 9.708 5.032 ( -0.885 -2.568 1.799) 3.258 5.315 ( -1.495 2.018 -2.002) 3.212 5.422 ( 3.515 -0.810 -0.389) 3.628 7.308 ( -4.522 2.280 0.511) 5.090 7.329 ( -0.845 0.848 -2.266) 2.563 7.431 ( 1.099 -1.744 0.950) 2.270 7.653 ( 9.393 0.574 -2.243) 9.674 7.954 ( -6.820 -1.388 -1.233) 7.068 8.067 ( 2.794 -1.251 2.320) 3.841 8.301 ( 1.131 -0.401 1.396) 1.841 8.528 ( 5.787 -1.177 -1.960) 6.222 9.506 ( -5.364 5.748 -4.455) 9.036 9.695 ( 8.778 1.320 0.286) 8.882 9.850 ( -3.788 -0.018 0.265) 3.797 9.957 ( 1.899 -2.492 1.381) 3.424 ======================= Grid point 118 (46/85) ======================= q-point: (-0.11 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( -11.890 1.090 3.932) 12.570 1.336 ( -12.982 0.461 0.811) 13.015 1.640 ( 4.296 -0.684 2.790) 5.167 1.898 ( 6.814 -1.682 1.626) 7.205 2.010 ( 6.420 -2.969 -1.746) 7.285 2.318 ( 4.641 -7.781 -8.697) 12.559 2.640 ( -2.305 11.935 3.518) 12.655 2.893 ( -18.101 7.124 8.335) 21.163 3.385 ( 13.262 9.076 -12.543) 20.385 3.520 ( -13.361 5.391 -2.267) 14.585 4.159 ( 3.408 -10.126 6.615) 12.566 4.257 ( 9.375 -4.557 -1.203) 10.493 4.509 ( -0.637 -0.977 -0.285) 1.201 4.598 ( 1.207 -2.932 0.733) 3.254 4.731 ( -4.048 0.700 5.066) 6.523 4.986 ( -1.040 -5.134 1.001) 5.333 5.301 ( -1.561 2.313 -1.014) 2.969 5.457 ( 1.610 0.142 -1.149) 1.983 7.218 ( -4.514 -0.200 0.485) 4.544 7.351 ( 0.143 2.291 -2.114) 3.121 7.442 ( 0.709 -1.027 1.877) 2.254 7.709 ( -2.932 1.090 -6.964) 7.635 7.912 ( 5.565 -1.020 3.205) 6.502 8.166 ( 6.532 -0.147 2.361) 6.947 8.332 ( 0.537 2.145 2.115) 3.060 8.614 ( 7.019 -0.466 -2.172) 7.362 9.426 ( -7.079 4.852 -3.658) 9.329 9.733 ( -2.709 -1.612 -3.365) 4.611 9.894 ( 6.097 1.879 2.998) 7.049 9.980 ( 2.266 -2.123 1.424) 3.416 ======================= Grid point 123 (47/85) ======================= q-point: ( 0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.369 ( 0.000 1.812 8.628) 8.816 1.474 ( 0.000 3.424 12.590) 13.047 1.834 ( -0.000 -0.510 -5.685) 5.708 1.908 ( 0.000 1.244 8.933) 9.019 2.083 ( 0.000 -9.588 -10.292) 14.066 2.282 ( -0.000 6.679 -5.488) 8.645 2.398 ( 0.000 -6.815 4.886) 8.385 2.764 ( 0.000 -18.329 -15.819) 24.211 2.989 ( 0.000 6.754 12.967) 14.621 3.378 ( 0.000 -4.735 9.650) 10.749 4.240 ( -0.000 4.290 -8.683) 9.685 4.496 ( -0.000 6.383 -4.783) 7.976 4.593 ( 0.000 -1.912 3.279) 3.796 4.795 ( 0.000 3.580 5.434) 6.507 4.806 ( -0.000 2.664 2.616) 3.734 5.076 ( -0.000 1.140 -3.976) 4.136 5.205 ( 0.000 -0.299 1.432) 1.463 5.444 ( -0.000 1.295 -1.083) 1.688 7.221 ( -0.000 0.110 -0.047) 0.120 7.299 ( 0.000 -2.903 1.335) 3.195 7.424 ( -0.000 1.633 -1.702) 2.359 7.487 ( -0.000 4.180 -0.705) 4.239 8.183 ( 0.000 -9.077 3.810) 9.844 8.254 ( 0.000 -4.810 1.135) 4.942 8.369 ( 0.000 -2.834 1.910) 3.418 8.607 ( 0.000 -5.085 -3.547) 6.200 9.122 ( -0.000 1.553 0.685) 1.697 9.558 ( -0.000 6.969 -5.302) 8.757 9.967 ( 0.000 -6.742 0.707) 6.779 10.097 ( 0.000 -2.407 -0.038) 2.407 ======================= Grid point 124 (48/85) ======================= q-point: ( 0.56 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( 1.999 0.000 6.714) 7.005 1.565 ( 0.136 2.115 7.766) 8.050 1.813 ( 0.767 0.034 -3.515) 3.598 1.919 ( -1.365 -8.181 -4.133) 9.267 1.983 ( -1.344 2.708 7.264) 7.868 2.278 ( -6.745 1.195 3.302) 7.605 2.381 ( 5.321 1.265 -5.686) 7.889 2.485 ( -2.585 -14.581 -12.544) 19.408 3.203 ( 9.758 3.366 9.052) 13.729 3.465 ( 9.420 -5.765 7.829) 13.538 4.194 ( -4.903 4.720 -6.924) 9.709 4.456 ( -7.020 4.505 -5.117) 9.786 4.582 ( -1.517 -1.709 3.071) 3.828 4.814 ( -2.406 1.659 -1.654) 3.358 4.871 ( 1.584 2.018 5.108) 5.716 5.091 ( 2.682 1.591 -3.140) 4.425 5.213 ( 0.454 -1.242 2.261) 2.620 5.427 ( -2.350 0.754 -0.781) 2.588 7.236 ( 2.323 -0.037 -0.166) 2.329 7.292 ( 0.847 -1.557 2.134) 2.775 7.435 ( 0.613 1.222 -1.733) 2.207 7.516 ( -0.594 2.098 0.129) 2.185 8.077 ( -4.329 -7.691 3.596) 9.530 8.225 ( 0.620 -3.017 -0.182) 3.085 8.369 ( 1.306 -1.100 0.206) 1.720 8.507 ( -5.175 -3.399 -2.427) 6.650 9.198 ( 6.364 1.172 1.920) 6.750 9.596 ( 0.081 7.088 -4.798) 8.559 9.916 ( 0.826 -6.102 1.146) 6.263 10.053 ( -2.439 -1.740 -0.214) 3.003 ======================= Grid point 125 (49/85) ======================= q-point: ( 0.67 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( 1.876 -1.500 4.428) 5.038 1.609 ( 0.923 -0.427 0.492) 1.129 1.773 ( -1.472 -5.726 -0.470) 5.931 1.838 ( -2.829 1.084 -0.907) 3.162 1.992 ( -3.021 -0.371 3.190) 4.409 2.137 ( -6.797 -5.746 -4.692) 10.062 2.364 ( 1.655 5.093 5.063) 7.369 2.523 ( 11.105 3.835 -6.969) 13.660 3.449 ( 13.527 -2.330 4.593) 14.474 3.645 ( 10.856 -2.573 4.062) 11.873 4.083 ( -8.445 2.222 -2.996) 9.232 4.298 ( -12.443 3.498 -4.167) 13.581 4.555 ( -1.468 -2.321 3.389) 4.362 4.748 ( -3.301 0.137 -5.810) 6.684 4.932 ( 0.729 -0.854 5.090) 5.212 5.099 ( -2.568 1.106 -2.923) 4.045 5.252 ( 4.725 -1.533 2.649) 5.630 5.385 ( -2.586 0.904 -0.869) 2.874 7.291 ( 3.021 0.069 1.484) 3.367 7.334 ( 4.135 0.592 0.095) 4.179 7.442 ( 0.645 0.156 -0.985) 1.188 7.496 ( -3.736 1.256 0.006) 3.941 7.978 ( -1.659 -5.547 4.195) 7.149 8.204 ( 0.069 -2.548 -4.322) 5.018 8.361 ( -8.153 0.594 2.159) 8.455 8.388 ( 2.488 -0.469 -2.207) 3.359 9.363 ( 9.586 0.980 3.095) 10.121 9.628 ( -1.285 6.961 -4.404) 8.336 9.893 ( 1.591 -4.679 1.625) 5.203 9.988 ( -3.622 -0.582 -0.392) 3.690 ======================= Grid point 126 (50/85) ======================= q-point: (-0.22 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( -1.188 -1.431 3.243) 3.739 1.592 ( -1.420 -1.124 -3.664) 4.087 1.688 ( -3.233 -4.948 2.650) 6.478 1.739 ( -5.274 -3.194 -1.713) 6.399 1.947 ( -4.421 4.023 4.033) 7.211 2.066 ( 8.343 -6.454 -8.373) 13.467 2.561 ( 1.698 15.794 11.627) 19.686 2.748 ( 15.062 6.385 -7.594) 18.036 3.652 ( 9.563 -3.712 1.955) 10.443 3.718 ( -6.020 5.286 -5.232) 9.569 3.992 ( 3.386 -7.721 6.824) 10.847 4.088 ( -11.881 1.364 -3.319) 12.411 4.538 ( -0.343 -2.754 4.054) 4.913 4.643 ( -3.706 -1.084 -6.880) 7.890 4.925 ( -3.801 -2.795 5.887) 7.545 5.015 ( -2.587 -3.031 -3.513) 5.312 5.344 ( 4.894 0.129 0.820) 4.964 5.358 ( -1.718 2.137 -0.633) 2.814 7.338 ( 2.055 -1.223 1.344) 2.743 7.371 ( -2.202 -0.868 -2.057) 3.136 7.457 ( -3.768 5.248 2.183) 6.820 7.491 ( 7.783 -0.175 -1.361) 7.903 7.976 ( 2.936 -3.373 4.289) 6.196 8.080 ( -6.674 -0.556 -6.352) 9.230 8.335 ( -1.596 3.022 5.239) 6.255 8.421 ( 4.024 -0.039 -3.610) 5.406 9.552 ( 8.887 0.330 3.397) 9.519 9.624 ( -3.381 5.466 -3.741) 7.437 9.896 ( 1.094 -2.266 1.604) 2.983 9.922 ( -2.750 -0.133 -0.956) 2.915 ======================= Grid point 127 (51/85) ======================= q-point: (-0.11 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.442 ( -9.343 2.436 1.863) 9.834 1.535 ( -10.161 0.836 -0.005) 10.195 1.584 ( 4.010 -2.697 1.920) 5.200 1.725 ( 7.277 -8.658 0.143) 11.311 1.961 ( -1.207 3.466 1.382) 3.922 2.103 ( 7.013 -4.336 -6.158) 10.291 2.824 ( 1.257 18.477 7.181) 19.863 3.034 ( 14.133 9.338 -6.511) 18.147 3.479 ( -19.234 8.586 0.501) 21.069 3.758 ( -5.495 3.738 -1.117) 6.739 3.941 ( 5.689 -11.100 -1.894) 12.616 4.057 ( 7.393 -10.315 2.980) 13.036 4.523 ( -2.580 -1.491 -0.973) 3.134 4.552 ( 0.699 -3.487 1.238) 3.766 4.843 ( -5.746 -1.656 4.051) 7.223 4.933 ( 0.066 -6.545 -1.740) 6.773 5.355 ( -1.783 3.283 0.002) 3.736 5.414 ( 3.097 0.434 -0.869) 3.246 7.292 ( -4.106 0.191 -0.768) 4.182 7.352 ( 1.051 -2.678 0.127) 2.880 7.471 ( -2.947 5.517 2.026) 6.575 7.625 ( 8.233 0.045 -3.467) 8.933 7.940 ( -5.976 1.964 -1.562) 6.481 8.060 ( 6.442 -3.054 3.286) 7.850 8.383 ( -0.623 4.350 4.089) 6.002 8.484 ( 6.044 0.588 -4.107) 7.331 9.563 ( -6.162 4.265 -2.078) 7.777 9.682 ( 4.175 -2.551 -0.853) 4.967 9.881 ( -0.139 1.714 1.857) 2.531 9.926 ( 2.300 -1.562 -0.039) 2.781 ======================= Grid point 133 (52/85) ======================= q-point: ( 0.56 0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 0.000 -2.488 5.627) 6.152 1.593 ( 0.000 -3.813 2.331) 4.469 1.799 ( -0.000 2.105 -2.886) 3.572 1.850 ( 0.000 -4.220 -0.210) 4.226 2.016 ( 0.000 -5.212 -1.715) 5.487 2.308 ( -0.000 5.451 -7.114) 8.962 2.317 ( 0.000 1.442 2.498) 2.884 2.489 ( 0.000 0.306 7.476) 7.482 3.179 ( 0.000 -0.509 5.195) 5.220 3.343 ( 0.000 -9.102 6.833) 11.381 4.245 ( -0.000 5.564 -6.286) 8.395 4.507 ( -0.000 2.377 -5.995) 6.449 4.612 ( 0.000 -0.098 2.621) 2.623 4.850 ( -0.000 -1.645 -3.002) 3.423 4.852 ( -0.000 -0.155 -0.781) 0.796 5.076 ( -0.000 2.885 1.507) 3.255 5.207 ( 0.000 -1.225 -0.031) 1.225 5.454 ( -0.000 0.589 -0.155) 0.609 7.206 ( -0.000 -0.096 -1.051) 1.056 7.284 ( 0.000 -1.997 3.590) 4.108 7.437 ( -0.000 1.731 -1.441) 2.253 7.548 ( 0.000 1.408 2.423) 2.802 8.064 ( 0.000 -5.769 1.245) 5.902 8.190 ( 0.000 -1.951 -2.229) 2.962 8.355 ( 0.000 -0.611 0.467) 0.769 8.529 ( 0.000 0.022 0.375) 0.376 9.163 ( 0.000 0.052 3.250) 3.250 9.639 ( -0.000 7.288 -3.555) 8.109 9.858 ( 0.000 -5.388 1.246) 5.530 10.057 ( 0.000 -1.105 -0.280) 1.140 ======================= Grid point 134 (53/85) ======================= q-point: (-0.33 -0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.463 ( 1.885 -5.039 3.376) 6.352 1.539 ( 1.716 -7.787 -2.101) 8.246 1.770 ( -2.567 -1.972 -3.054) 4.450 1.847 ( 2.860 -0.085 -2.223) 3.623 1.948 ( -1.792 0.950 -2.547) 3.256 2.301 ( -9.347 1.123 5.511) 10.909 2.377 ( 5.218 4.376 -4.010) 7.903 2.568 ( -2.642 13.331 14.626) 19.966 3.225 ( 8.614 -9.227 1.332) 12.693 3.421 ( 12.054 -5.871 5.206) 14.383 4.221 ( -5.256 5.526 -4.631) 8.922 4.448 ( -5.544 1.904 -5.307) 7.907 4.591 ( -2.886 -1.320 1.631) 3.568 4.753 ( -2.921 -1.989 -6.245) 7.176 4.878 ( 3.651 -3.431 -1.669) 5.281 5.129 ( -0.342 2.944 -0.334) 2.983 5.196 ( 1.789 -2.205 1.837) 3.381 5.438 ( -2.357 0.725 0.241) 2.478 7.232 ( 3.143 0.928 -0.515) 3.317 7.294 ( 0.912 -2.336 2.962) 3.881 7.447 ( 0.248 1.357 -0.773) 1.582 7.569 ( -1.422 1.735 3.430) 4.098 7.989 ( -3.241 -3.727 0.496) 4.964 8.166 ( 0.395 -0.556 -3.256) 3.327 8.349 ( 0.136 -0.414 -1.179) 1.256 8.507 ( -5.058 2.845 2.370) 6.268 9.246 ( 7.002 -0.430 4.423) 8.293 9.687 ( -0.440 6.660 -2.383) 7.087 9.834 ( 1.390 -3.517 1.273) 3.990 10.031 ( -2.150 -0.017 -0.491) 2.206 ======================= Grid point 135 (54/85) ======================= q-point: (-0.22 -0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( 3.252 -7.796 -1.369) 8.557 1.519 ( 4.929 -7.496 -0.047) 8.972 1.671 ( -3.480 -1.326 -4.819) 6.090 1.875 ( -2.060 0.280 -5.352) 5.742 1.911 ( -2.365 3.661 1.642) 4.657 2.164 ( -11.166 2.508 9.570) 14.918 2.548 ( 11.638 7.808 -6.101) 15.285 2.794 ( -0.212 17.226 13.924) 22.151 3.322 ( 15.419 -12.838 -0.159) 20.065 3.617 ( 13.011 -5.159 3.279) 14.376 4.118 ( -10.729 4.946 -1.802) 11.950 4.283 ( -11.350 0.778 -5.199) 12.508 4.544 ( -1.118 -2.669 1.775) 3.395 4.649 ( -3.302 -1.229 -5.836) 6.817 4.879 ( 3.003 -5.645 -2.197) 6.761 5.064 ( -5.278 -1.794 -2.263) 6.016 5.272 ( 4.559 0.367 2.533) 5.228 5.412 ( -2.010 1.792 0.612) 2.762 7.287 ( 1.353 -2.581 1.746) 3.397 7.323 ( 5.441 -0.376 -0.790) 5.511 7.448 ( -1.457 0.904 -0.653) 1.835 7.589 ( -2.294 4.842 4.145) 6.775 7.927 ( -0.150 -3.049 1.048) 3.228 8.132 ( -2.782 1.786 -4.386) 5.492 8.347 ( 1.699 0.165 -2.862) 3.333 8.471 ( -5.119 4.834 3.873) 8.036 9.414 ( 9.530 -1.103 4.859) 10.754 9.709 ( -2.248 3.936 -0.684) 4.584 9.851 ( 2.039 -0.324 0.023) 2.065 9.980 ( -3.600 0.527 -0.968) 3.765 ======================= Grid point 143 (55/85) ======================= q-point: (-0.33 -0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( 0.000 -8.104 2.589) 8.508 1.404 ( 0.000 -11.512 -4.235) 12.267 1.722 ( -0.000 -2.214 -6.921) 7.267 1.840 ( -0.000 4.717 -1.151) 4.856 2.027 ( -0.000 8.306 1.913) 8.523 2.341 ( -0.000 6.205 -5.564) 8.334 2.471 ( 0.000 -0.173 13.490) 13.491 2.840 ( -0.000 16.240 16.359) 23.051 3.006 ( 0.000 -18.356 -2.180) 18.485 3.281 ( 0.000 -4.178 3.234) 5.283 4.295 ( -0.000 5.855 -3.412) 6.776 4.475 ( -0.000 1.547 -4.534) 4.790 4.607 ( 0.000 -2.755 -1.760) 3.269 4.713 ( -0.000 -4.024 -7.004) 8.078 4.785 ( -0.000 -2.522 -3.265) 4.125 5.142 ( -0.000 -1.307 -3.827) 4.044 5.184 ( 0.000 1.267 4.646) 4.816 5.466 ( 0.000 0.461 0.578) 0.739 7.219 ( -0.000 2.287 -0.259) 2.301 7.290 ( 0.000 -2.475 3.587) 4.358 7.440 ( -0.000 0.018 -1.158) 1.158 7.618 ( 0.000 0.317 5.820) 5.829 8.002 ( -0.000 0.266 -2.594) 2.607 8.140 ( -0.000 1.633 -3.433) 3.802 8.348 ( 0.000 -0.680 0.428) 0.804 8.602 ( -0.000 4.109 2.931) 5.047 9.200 ( 0.000 -1.512 4.851) 5.081 9.734 ( -0.000 1.987 1.059) 2.252 9.812 ( -0.000 2.102 -0.667) 2.205 10.050 ( -0.000 0.828 -0.944) 1.256 ======================= Grid point 144 (56/85) ======================= q-point: (-0.22 -0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( 2.390 -11.365 -4.349) 12.401 1.355 ( 3.859 -10.634 0.180) 11.314 1.673 ( -1.456 1.698 -4.884) 5.372 1.884 ( -0.253 5.323 -0.874) 5.400 2.072 ( -5.693 7.702 -0.104) 9.578 2.406 ( -0.937 -0.874 3.394) 3.628 2.467 ( -3.099 6.953 5.674) 9.494 2.873 ( 9.032 -17.636 -4.164) 20.247 3.112 ( 1.573 15.081 15.957) 22.013 3.371 ( 11.294 -4.944 2.923) 12.671 4.297 ( -4.930 6.275 -1.396) 8.101 4.394 ( -6.812 -1.227 -7.279) 10.045 4.535 ( -0.928 -2.558 -1.755) 3.238 4.653 ( -0.227 -1.825 -3.770) 4.195 4.754 ( 1.674 -3.370 -4.214) 5.649 5.084 ( -1.789 -2.606 -3.870) 4.997 5.241 ( 2.058 0.944 3.353) 4.046 5.460 ( -1.520 0.686 1.009) 1.949 7.244 ( 0.823 -2.681 -0.463) 2.843 7.287 ( 0.473 1.631 2.519) 3.038 7.450 ( 1.443 -0.172 -0.928) 1.724 7.656 ( 0.405 -0.822 6.963) 7.023 7.959 ( -3.804 3.081 -3.456) 5.992 8.159 ( 0.167 4.162 -2.698) 4.962 8.332 ( -0.929 -0.233 -0.391) 1.035 8.622 ( -4.272 5.021 2.448) 7.032 9.283 ( 7.514 -2.187 5.346) 9.477 9.740 ( 0.291 -2.795 3.034) 4.136 9.856 ( -0.042 6.833 -2.073) 7.140 10.031 ( -2.360 1.008 -1.731) 3.096 ======================= Grid point 153 (57/85) ======================= q-point: (-0.22 -0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( 0.000 -13.186 -4.998) 14.101 1.198 ( 0.000 -13.947 -1.006) 13.983 1.702 ( -0.000 5.428 -2.591) 6.014 1.941 ( -0.000 5.705 -1.090) 5.808 2.211 ( -0.000 9.085 -2.053) 9.314 2.352 ( 0.000 -9.972 -0.179) 9.973 2.545 ( 0.000 -11.557 -9.040) 14.672 2.647 ( 0.000 -0.956 15.804) 15.833 3.227 ( 0.000 -4.694 1.412) 4.902 3.379 ( -0.000 17.028 15.762) 23.204 4.372 ( -0.000 -5.671 -10.711) 12.120 4.394 ( -0.000 6.600 0.022) 6.600 4.521 ( 0.000 -0.317 0.357) 0.478 4.571 ( -0.000 -1.880 -5.504) 5.816 4.729 ( -0.000 -0.210 -2.178) 2.188 5.044 ( -0.000 -2.418 -4.514) 5.121 5.253 ( 0.000 0.531 2.622) 2.675 5.483 ( 0.000 0.067 1.036) 1.038 7.214 ( 0.000 -3.293 -0.678) 3.362 7.326 ( -0.000 2.845 2.835) 4.017 7.415 ( -0.000 -0.778 -1.204) 1.433 7.667 ( 0.000 -3.896 6.352) 7.452 8.019 ( -0.000 6.437 -4.804) 8.032 8.194 ( -0.000 6.511 -0.927) 6.577 8.344 ( 0.000 -0.485 0.782) 0.920 8.725 ( -0.000 5.346 1.903) 5.675 9.218 ( 0.000 -3.236 5.111) 6.050 9.715 ( 0.000 -4.628 2.754) 5.386 9.925 ( -0.000 8.050 -1.040) 8.117 10.048 ( -0.000 1.034 -2.885) 3.064 ======================= Grid point 184 (58/85) ======================= q-point: ( 0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 0.000 -0.000 22.099) 22.099 0.872 ( 0.000 -0.000 22.099) 22.099 1.483 ( 0.000 -0.000 34.115) 34.115 1.945 ( -0.000 0.000 -0.917) 0.917 2.294 ( -0.000 0.000 -7.906) 7.906 2.294 ( -0.000 0.000 -7.906) 7.906 2.619 ( -0.000 0.000 -1.809) 1.809 2.958 ( 0.000 -0.000 10.254) 10.254 2.958 ( -0.000 -0.000 10.254) 10.254 3.953 ( 0.000 0.000 -4.100) 4.100 3.953 ( -0.000 0.000 -4.100) 4.100 4.418 ( -0.000 0.000 -14.144) 14.144 4.619 ( 0.000 -0.000 0.982) 0.982 4.619 ( 0.000 -0.000 0.982) 0.982 4.938 ( 0.000 -0.000 0.493) 0.493 4.938 ( -0.000 0.000 0.493) 0.493 5.235 ( -0.000 0.000 -1.763) 1.763 5.278 ( -0.000 0.000 -4.059) 4.059 7.128 ( 0.000 -0.000 2.101) 2.101 7.128 ( 0.000 -0.000 2.101) 2.101 7.408 ( -0.000 0.000 -1.866) 1.866 7.408 ( -0.000 0.000 -1.866) 1.866 8.409 ( 0.000 -0.000 8.491) 8.491 8.572 ( 0.000 -0.000 4.384) 4.384 8.572 ( 0.000 -0.000 4.384) 4.384 9.044 ( -0.000 0.000 -3.080) 3.080 9.044 ( -0.000 0.000 -3.080) 3.080 9.282 ( -0.000 0.000 -6.487) 6.487 10.151 ( 0.000 -0.000 1.076) 1.076 10.197 ( 0.000 -0.000 0.756) 0.756 ======================= Grid point 185 (59/85) ======================= q-point: ( 0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( 4.107 2.371 18.221) 18.828 1.081 ( 4.154 2.399 20.068) 20.633 1.806 ( 11.301 6.525 21.893) 25.487 1.910 ( -2.613 -1.509 -0.204) 3.025 2.111 ( -5.692 -3.286 -8.346) 10.623 2.306 ( 0.654 0.378 -5.658) 5.708 2.609 ( -5.114 -2.952 5.595) 8.134 2.831 ( -2.415 -1.394 3.531) 4.499 3.246 ( 9.526 5.500 12.931) 16.976 3.729 ( -7.953 -4.592 -9.866) 13.479 4.077 ( 4.155 2.399 -3.174) 5.753 4.287 ( -3.433 -1.982 -14.305) 14.844 4.632 ( 0.401 0.231 3.449) 3.480 4.638 ( 0.531 0.307 1.232) 1.376 4.904 ( -1.776 -1.025 -0.034) 2.051 4.908 ( -1.960 -1.132 1.744) 2.857 5.236 ( 1.288 0.744 -1.349) 2.007 5.322 ( 3.724 2.150 -4.366) 6.128 7.143 ( 0.474 0.273 2.456) 2.516 7.228 ( 6.208 3.584 -0.085) 7.168 7.382 ( -1.031 -0.595 -1.890) 2.234 7.416 ( 1.459 0.843 -1.797) 2.463 8.385 ( -6.387 -3.688 6.603) 9.899 8.551 ( -3.044 -1.758 5.951) 6.912 8.564 ( -3.984 -2.300 4.245) 6.259 8.936 ( -6.134 -3.542 -3.457) 7.882 9.054 ( 3.948 2.280 -3.199) 5.570 9.333 ( 5.862 3.384 -6.789) 9.587 10.135 ( -2.266 -1.308 1.371) 2.954 10.176 ( -2.070 -1.195 0.690) 2.488 ======================= Grid point 186 (60/85) ======================= q-point: ( 0.44 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( 5.880 3.395 12.306) 14.055 1.274 ( 3.405 1.966 15.421) 15.915 1.846 ( -2.858 -1.650 2.404) 4.083 1.961 ( -3.436 -1.984 -7.238) 8.254 2.080 ( 2.746 1.585 -0.390) 3.195 2.354 ( -0.334 -0.193 3.463) 3.484 2.410 ( -5.105 -2.947 2.911) 6.575 2.980 ( 10.821 6.247 5.999) 13.860 3.492 ( -6.343 -3.662 -12.231) 14.257 3.520 ( 7.496 4.328 11.423) 14.332 4.043 ( -4.841 -2.795 -7.207) 9.121 4.139 ( -2.570 -1.484 -8.286) 8.801 4.657 ( 0.125 0.072 1.982) 1.987 4.663 ( -0.384 -0.222 4.931) 4.951 4.852 ( -2.798 -1.615 0.232) 3.239 4.907 ( 0.361 0.208 3.238) 3.265 5.282 ( 3.054 1.763 0.227) 3.534 5.354 ( 1.564 0.903 -4.241) 4.609 7.188 ( 2.270 1.310 2.757) 3.803 7.309 ( -1.084 -0.626 -2.070) 2.419 7.388 ( 4.885 2.820 -1.350) 5.800 7.453 ( 2.516 1.453 -0.738) 2.998 8.243 ( -8.555 -4.939 4.338) 10.789 8.468 ( -6.100 -3.522 3.046) 7.674 8.522 ( -1.988 -1.148 4.462) 5.018 8.757 ( -7.918 -4.572 -4.378) 10.137 9.177 ( 7.869 4.543 -1.847) 9.272 9.406 ( 4.239 2.448 -7.334) 8.818 10.069 ( -4.160 -2.402 0.924) 4.892 10.123 ( -2.876 -1.660 0.822) 3.421 ======================= Grid point 187 (61/85) ======================= q-point: ( 0.56 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( 3.525 2.035 9.846) 10.654 1.432 ( 5.034 2.906 7.335) 9.359 1.815 ( -4.133 -2.386 2.284) 5.291 1.892 ( 2.489 1.437 -1.645) 3.311 1.979 ( -12.435 -7.179 4.288) 14.985 2.106 ( -7.549 -4.358 -3.226) 9.294 2.634 ( 14.094 8.137 -10.383) 19.304 3.149 ( -0.215 -0.124 -15.227) 15.229 3.479 ( 11.118 6.419 11.638) 17.328 3.629 ( -2.429 -1.402 -3.339) 4.361 3.868 ( -8.549 -4.936 -3.365) 10.429 4.066 ( 0.833 0.481 2.850) 3.008 4.660 ( -1.122 -0.648 1.961) 2.350 4.660 ( -2.887 -1.667 5.839) 6.724 4.792 ( -3.013 -1.739 1.834) 3.933 4.956 ( 1.493 0.862 5.049) 5.335 5.344 ( 0.100 0.058 -4.746) 4.748 5.362 ( 3.427 1.978 1.218) 4.140 7.250 ( -2.183 -1.260 -1.623) 2.998 7.275 ( 3.732 2.154 2.633) 5.050 7.479 ( 3.486 2.013 -3.939) 5.632 7.516 ( 3.255 1.879 0.640) 3.813 8.090 ( -6.789 -3.920 4.331) 8.956 8.344 ( -7.016 -4.051 2.679) 8.533 8.528 ( 0.793 0.458 1.823) 2.040 8.539 ( -7.585 -4.379 -6.689) 11.021 9.359 ( 8.841 5.105 -0.563) 10.225 9.426 ( 1.726 0.996 -7.739) 7.992 9.974 ( -4.383 -2.531 0.154) 5.064 10.067 ( -2.527 -1.459 1.132) 3.130 ======================= Grid point 188 (62/85) ======================= q-point: (-0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.532 ( 0.416 0.240 3.317) 3.352 1.569 ( 2.567 1.482 3.340) 4.466 1.682 ( -13.694 -7.906 6.077) 16.940 1.705 ( -3.746 -2.163 0.523) 4.357 2.002 ( -0.474 -0.274 -3.768) 3.808 2.021 ( 6.581 3.800 5.058) 9.129 2.861 ( 12.327 7.117 -17.493) 22.553 2.997 ( 0.094 0.054 -17.659) 17.659 3.427 ( -11.543 -6.664 -8.091) 15.592 3.588 ( -12.026 -6.943 -4.533) 14.607 3.868 ( 13.739 7.932 12.625) 20.275 4.205 ( 4.856 2.804 10.746) 12.121 4.620 ( -3.837 -2.215 6.630) 7.974 4.628 ( -2.691 -1.554 1.531) 3.464 4.744 ( -2.750 -1.588 3.599) 4.800 5.020 ( 0.790 0.456 6.003) 6.072 5.306 ( -0.608 -0.351 -5.060) 5.109 5.437 ( 2.493 1.439 0.689) 2.960 7.211 ( -0.237 -0.137 -1.362) 1.390 7.364 ( 2.416 1.395 2.530) 3.766 7.469 ( -1.601 -0.924 -5.875) 6.159 7.613 ( 5.298 3.059 0.176) 6.120 8.027 ( -1.129 -0.652 4.583) 4.765 8.150 ( -10.412 -6.011 -0.683) 12.042 8.401 ( -1.881 -1.086 -3.794) 4.372 8.575 ( 2.725 1.573 -0.058) 3.147 9.390 ( -0.569 -0.329 -7.662) 7.690 9.555 ( 8.792 5.076 0.182) 10.154 9.884 ( -3.562 -2.057 -0.435) 4.136 10.030 ( -1.442 -0.832 1.407) 2.180 ======================= Grid point 189 (63/85) ======================= q-point: (-0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( -12.242 -7.068 1.210) 14.188 1.449 ( -9.620 -5.554 -1.806) 11.254 1.617 ( 0.746 0.431 4.101) 4.190 1.794 ( 6.234 3.599 3.607) 8.051 2.051 ( 5.635 3.253 -0.649) 6.539 2.220 ( 7.712 4.453 6.469) 11.007 2.787 ( -1.608 -0.928 -19.438) 19.527 3.007 ( -21.964 -12.681 -2.240) 25.460 3.141 ( 15.057 8.693 -15.723) 23.442 3.360 ( -6.333 -3.656 -4.782) 8.738 4.197 ( 10.075 5.817 6.765) 13.457 4.347 ( 1.340 0.773 10.257) 10.373 4.566 ( -3.345 -1.932 1.327) 4.085 4.584 ( -2.961 -1.710 6.608) 7.440 4.721 ( -1.166 -0.673 3.652) 3.893 5.053 ( -1.222 -0.706 5.709) 5.881 5.267 ( -0.017 -0.010 -4.255) 4.255 5.477 ( 1.056 0.609 -0.452) 1.300 7.222 ( 1.399 0.808 -0.571) 1.714 7.368 ( -3.441 -1.987 -4.684) 6.142 7.408 ( 0.366 0.211 2.265) 2.304 7.725 ( 3.901 2.252 -4.828) 6.603 7.954 ( -4.922 -2.842 2.406) 6.172 8.080 ( 3.399 1.962 2.593) 4.704 8.365 ( -0.592 -0.342 -1.540) 1.685 8.643 ( 3.697 2.134 -1.215) 4.439 9.312 ( -2.173 -1.254 -6.870) 7.314 9.747 ( 8.092 4.672 -0.183) 9.345 9.807 ( -3.045 -1.758 -0.471) 3.547 10.023 ( -0.085 -0.049 1.921) 1.924 ======================= Grid point 194 (64/85) ======================= q-point: ( 0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( 0.000 3.768 17.666) 18.063 1.206 ( 0.000 4.744 20.035) 20.589 1.886 ( 0.000 4.016 11.213) 11.910 1.915 ( 0.000 -1.929 0.452) 1.981 2.068 ( 0.000 -3.824 -3.758) 5.362 2.275 ( -0.000 2.722 -9.927) 10.293 2.685 ( 0.000 3.587 9.271) 9.941 2.837 ( 0.000 -14.061 9.037) 16.715 3.291 ( 0.000 7.090 12.520) 14.388 3.598 ( 0.000 -17.036 -11.193) 20.385 4.122 ( -0.000 12.614 -4.641) 13.441 4.213 ( -0.000 0.221 -16.555) 16.556 4.654 ( 0.000 0.387 2.970) 2.995 4.657 ( 0.000 1.086 4.558) 4.685 4.822 ( 0.000 -7.142 0.835) 7.190 4.984 ( -0.000 3.212 -1.317) 3.472 5.215 ( -0.000 0.151 -1.548) 1.555 5.314 ( -0.000 6.283 -3.938) 7.415 7.174 ( 0.000 1.169 2.690) 2.933 7.223 ( -0.000 6.591 0.886) 6.650 7.375 ( -0.000 -0.539 -2.005) 2.077 7.392 ( -0.000 0.773 -2.558) 2.672 8.451 ( 0.000 -5.904 7.605) 9.627 8.540 ( 0.000 -7.540 3.862) 8.471 8.605 ( 0.000 -5.356 6.392) 8.339 8.891 ( 0.000 -7.657 -4.263) 8.764 9.029 ( -0.000 2.284 -2.501) 3.387 9.298 ( -0.000 8.035 -7.150) 10.755 10.158 ( 0.000 -0.629 0.958) 1.146 10.175 ( 0.000 -3.132 0.445) 3.163 ======================= Grid point 195 (65/85) ======================= q-point: ( 0.44 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( 1.826 4.084 13.656) 14.371 1.366 ( 0.078 2.423 17.550) 17.716 1.875 ( -1.020 -2.210 -1.510) 2.864 1.914 ( 0.314 -2.706 -3.387) 4.347 2.080 ( -0.481 4.493 -1.935) 4.916 2.270 ( 5.493 1.640 -6.336) 8.544 2.593 ( -13.426 -11.126 9.701) 19.954 2.919 ( 8.549 3.601 12.893) 15.884 3.332 ( -0.148 -18.138 -11.603) 21.532 3.498 ( 7.194 2.076 10.651) 13.020 4.092 ( -3.764 2.766 -14.120) 14.873 4.176 ( -4.021 9.918 -6.124) 12.330 4.662 ( -0.539 -1.373 3.491) 3.790 4.713 ( 0.067 2.234 5.295) 5.747 4.791 ( 2.005 -3.969 0.872) 4.532 4.995 ( -1.473 4.419 -1.340) 4.847 5.230 ( 2.579 -0.042 -0.210) 2.587 5.348 ( -0.100 4.343 -3.383) 5.506 7.199 ( 0.175 1.421 2.926) 3.257 7.318 ( 0.688 4.452 -1.174) 4.655 7.352 ( 1.066 0.867 -0.902) 1.644 7.411 ( 2.695 1.077 -1.913) 3.476 8.352 ( -7.296 -6.797 5.379) 11.330 8.481 ( -0.884 -8.541 2.474) 8.936 8.554 ( -2.035 -6.899 5.129) 8.834 8.768 ( -3.557 -7.430 -4.083) 9.194 9.091 ( 5.374 3.858 -0.753) 6.658 9.354 ( 2.097 7.049 -7.215) 10.303 10.123 ( -3.201 -1.637 0.571) 3.641 10.131 ( -1.176 -3.845 0.364) 4.037 ======================= Grid point 196 (66/85) ======================= q-point: ( 0.56 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( 2.514 4.094 8.611) 9.861 1.473 ( 0.348 0.160 12.958) 12.964 1.837 ( -0.310 -0.939 -6.367) 6.444 1.893 ( -0.697 1.062 6.379) 6.504 2.038 ( -1.806 -1.099 -6.231) 6.580 2.258 ( -15.077 -11.100 6.087) 19.687 2.423 ( 9.459 4.103 -8.290) 13.229 2.986 ( -0.035 -13.019 -14.528) 19.507 3.339 ( 15.062 -0.132 14.198) 20.699 3.639 ( 0.710 0.988 0.257) 1.244 4.018 ( -1.895 4.633 -2.134) 5.441 4.098 ( -8.381 5.307 -5.566) 11.374 4.654 ( -0.353 -3.437 3.803) 5.139 4.726 ( -2.012 0.370 1.089) 2.317 4.830 ( 1.032 1.156 4.526) 4.784 5.009 ( -1.359 4.388 0.109) 4.595 5.287 ( 3.370 -0.641 0.503) 3.467 5.355 ( -0.014 2.268 -2.337) 3.257 7.248 ( 1.290 0.749 2.447) 2.865 7.290 ( -1.434 1.157 -0.786) 2.003 7.421 ( 2.600 2.134 -1.819) 3.825 7.475 ( 3.847 1.689 -1.073) 4.336 8.191 ( -7.468 -5.912 4.963) 10.740 8.390 ( -2.054 -6.490 1.693) 7.014 8.505 ( 0.703 -4.816 1.966) 5.249 8.565 ( -8.055 -7.704 -5.980) 12.649 9.252 ( 8.555 3.805 0.911) 9.407 9.396 ( 0.747 5.922 -7.276) 9.411 10.038 ( -5.015 -1.641 0.158) 5.279 10.076 ( -1.037 -3.991 0.645) 4.173 ======================= Grid point 197 (67/85) ======================= q-point: ( 0.67 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.538 ( 0.163 -1.079 6.296) 6.390 1.583 ( 2.647 3.229 5.129) 6.614 1.757 ( -4.311 -0.402 -2.869) 5.194 1.900 ( -13.779 -6.709 6.531) 16.659 1.956 ( -1.185 -5.211 -4.547) 7.016 2.024 ( 2.215 5.443 7.735) 9.714 2.593 ( 12.478 3.906 -14.701) 19.674 2.770 ( 3.997 -13.453 -16.005) 21.287 3.539 ( -9.429 2.633 -8.204) 12.773 3.656 ( 6.548 -0.006 4.900) 8.178 3.917 ( -7.909 8.214 1.494) 11.500 4.161 ( 7.582 -1.588 9.143) 11.983 4.630 ( -1.291 -3.973 4.364) 6.041 4.692 ( -1.844 -0.658 -0.196) 1.967 4.854 ( -4.526 2.802 5.269) 7.490 5.044 ( 0.949 1.830 2.479) 3.224 5.293 ( -1.043 0.649 -3.174) 3.403 5.395 ( 3.473 -0.412 0.680) 3.563 7.232 ( -2.085 1.260 -0.328) 2.458 7.354 ( 3.017 2.480 2.071) 4.421 7.436 ( 0.128 -0.446 -4.363) 4.387 7.545 ( 4.480 0.046 -0.486) 4.507 8.079 ( -3.819 -3.524 5.437) 7.521 8.269 ( -10.726 -4.943 -1.604) 11.919 8.357 ( 0.335 -5.369 -3.557) 6.449 8.509 ( 3.548 -2.933 -0.702) 4.657 9.388 ( -0.854 4.937 -6.088) 7.884 9.457 ( 8.268 4.364 0.577) 9.367 9.939 ( -4.882 -1.172 -0.228) 5.026 10.033 ( -0.425 -3.230 0.958) 3.396 ======================= Grid point 198 (68/85) ======================= q-point: (-0.22 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.479 ( -7.664 -4.800 1.091) 9.109 1.557 ( -9.058 -1.648 -3.008) 9.686 1.667 ( -4.385 -3.447 6.800) 8.795 1.774 ( 1.903 3.334 4.411) 5.847 1.955 ( 5.406 -0.739 -1.816) 5.750 2.220 ( 5.856 8.535 7.671) 12.884 2.556 ( 4.678 -11.865 -16.203) 20.620 2.844 ( 15.119 4.737 -14.363) 21.385 3.283 ( -18.146 0.441 -5.042) 18.838 3.530 ( -13.120 5.948 -6.053) 15.626 4.104 ( 10.713 2.031 7.709) 13.354 4.318 ( 6.412 -3.731 9.051) 11.702 4.586 ( -2.445 -3.091 2.694) 4.773 4.663 ( -0.752 -1.794 2.208) 2.943 4.810 ( -6.492 1.498 5.279) 8.500 5.087 ( 0.489 -0.800 3.958) 4.068 5.257 ( -1.318 1.653 -4.058) 4.576 5.442 ( 2.632 -1.104 -0.168) 2.859 7.230 ( -0.518 3.260 -0.317) 3.316 7.356 ( -2.798 -2.679 -3.048) 4.929 7.432 ( 1.094 1.732 0.368) 2.082 7.631 ( 6.088 0.328 -2.535) 6.603 8.007 ( -5.718 -4.712 -0.907) 7.465 8.097 ( -1.269 0.057 3.333) 3.567 8.336 ( 1.087 -2.244 -0.120) 2.496 8.552 ( 5.407 -2.056 -2.060) 6.140 9.351 ( -4.158 5.437 -6.493) 9.434 9.650 ( 8.573 3.650 1.287) 9.406 9.852 ( -4.095 -0.623 -0.645) 4.192 10.016 ( 0.748 -2.195 1.236) 2.627 ======================= Grid point 204 (69/85) ======================= q-point: ( 0.44 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( 0.000 1.668 12.910) 13.017 1.509 ( 0.000 2.671 16.383) 16.599 1.803 ( -0.000 -1.809 -8.282) 8.477 1.929 ( 0.000 0.867 5.306) 5.377 2.135 ( -0.000 -3.004 -12.249) 12.612 2.137 ( -0.000 4.850 -2.999) 5.702 2.663 ( 0.000 -14.517 9.293) 17.236 2.970 ( 0.000 5.166 18.240) 18.957 3.055 ( 0.000 -21.197 -14.837) 25.874 3.511 ( 0.000 -0.697 12.705) 12.725 4.065 ( -0.000 5.473 -15.471) 16.411 4.286 ( -0.000 11.232 -7.241) 13.364 4.670 ( 0.000 -3.642 3.281) 4.902 4.763 ( 0.000 2.994 5.467) 6.233 4.778 ( 0.000 1.390 2.229) 2.627 5.013 ( -0.000 2.685 -3.996) 4.815 5.212 ( 0.000 0.370 0.592) 0.698 5.379 ( -0.000 4.496 -2.748) 5.269 7.224 ( 0.000 0.357 1.869) 1.903 7.343 ( 0.000 -1.009 -0.233) 1.035 7.368 ( -0.000 5.921 -1.001) 6.005 7.380 ( -0.000 2.653 -1.356) 2.980 8.393 ( 0.000 -8.323 5.810) 10.150 8.398 ( 0.000 -9.256 1.252) 9.340 8.512 ( 0.000 -9.964 4.161) 10.798 8.699 ( 0.000 -6.730 -3.943) 7.799 9.082 ( -0.000 3.446 1.293) 3.680 9.372 ( -0.000 8.361 -6.788) 10.770 10.090 ( 0.000 -5.646 0.080) 5.647 10.140 ( 0.000 -1.915 0.004) 1.915 ======================= Grid point 205 (70/85) ======================= q-point: ( 0.56 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( 1.519 0.154 9.955) 10.072 1.591 ( -2.746 1.357 11.844) 12.234 1.773 ( 2.254 0.373 -5.701) 6.142 1.957 ( -2.394 -0.157 -2.375) 3.376 2.018 ( -0.981 -0.252 1.027) 1.443 2.217 ( 6.281 2.764 -7.918) 10.478 2.485 ( -10.813 -10.374 9.268) 17.620 2.741 ( -1.735 -19.949 -15.006) 25.023 3.220 ( 10.749 2.347 15.545) 19.045 3.613 ( 4.452 -2.609 8.534) 9.973 4.027 ( -0.673 5.969 -10.422) 12.029 4.283 ( -6.524 9.102 -7.790) 13.641 4.650 ( -0.420 -3.227 3.250) 4.599 4.774 ( -2.903 1.434 -0.622) 3.297 4.855 ( 2.323 3.055 6.015) 7.135 5.027 ( 1.515 2.681 -4.232) 5.233 5.244 ( 2.411 -0.246 2.286) 3.331 5.384 ( -1.888 2.985 -2.242) 4.183 7.243 ( 1.580 -0.155 1.445) 2.147 7.319 ( -1.680 0.037 0.132) 1.686 7.401 ( 2.523 1.110 -1.489) 3.133 7.445 ( 0.612 4.794 -0.134) 4.835 8.276 ( -5.888 -7.977 5.820) 11.497 8.328 ( 0.226 -8.072 -0.308) 8.081 8.444 ( 0.340 -7.136 1.412) 7.283 8.581 ( -4.740 -6.198 -3.646) 8.612 9.175 ( 5.616 2.991 3.094) 7.075 9.415 ( 0.242 7.985 -6.356) 10.209 10.036 ( 0.229 -5.731 0.288) 5.743 10.091 ( -3.079 -2.146 -0.252) 3.762 ======================= Grid point 206 (71/85) ======================= q-point: ( 0.67 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( 0.913 -1.824 7.150) 7.435 1.614 ( -1.322 1.519 3.876) 4.368 1.790 ( 0.054 1.479 -1.569) 2.157 1.857 ( 0.043 -3.270 -7.305) 8.004 2.069 ( -2.939 -0.222 10.777) 11.173 2.182 ( -10.153 -1.936 4.244) 11.173 2.381 ( 5.145 1.132 -7.133) 8.868 2.475 ( 3.256 -13.732 -12.609) 18.925 3.518 ( 12.783 -0.454 10.131) 16.317 3.655 ( -2.875 3.568 -3.221) 5.601 4.063 ( 5.430 -1.239 2.663) 6.173 4.160 ( -11.427 7.129 -6.157) 14.809 4.636 ( -0.324 -3.352 4.448) 5.579 4.714 ( -3.086 0.067 -3.681) 4.804 4.951 ( 0.825 2.452 6.065) 6.594 5.045 ( 0.582 2.167 -3.881) 4.483 5.301 ( 2.477 -0.993 3.075) 4.072 5.354 ( -1.702 1.092 -2.499) 3.215 7.287 ( -0.463 1.521 1.829) 2.424 7.311 ( 2.670 0.860 -0.697) 2.890 7.442 ( 0.470 0.819 0.490) 1.064 7.470 ( 0.925 0.399 -2.171) 2.393 8.146 ( -4.884 -6.581 6.716) 10.596 8.262 ( 0.321 -6.473 -4.386) 7.826 8.388 ( -8.286 -3.028 -0.188) 8.824 8.413 ( 2.002 -4.124 -1.833) 4.937 9.348 ( 8.435 2.852 4.089) 9.798 9.447 ( -0.978 7.857 -6.124) 10.009 9.996 ( 0.699 -4.908 0.751) 5.014 10.006 ( -4.438 -1.452 -0.396) 4.686 ======================= Grid point 207 (72/85) ======================= q-point: (-0.22 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( -4.452 -1.212 1.930) 5.001 1.613 ( -0.470 -1.582 -2.132) 2.696 1.747 ( -5.517 -1.366 1.590) 5.902 1.845 ( 3.818 -3.608 -0.372) 5.266 1.914 ( -10.743 0.107 7.668) 13.199 2.171 ( 7.236 -7.787 -5.912) 12.163 2.385 ( 0.502 5.957 3.904) 7.139 2.566 ( 13.356 5.349 -12.167) 18.843 3.546 ( -12.381 6.960 -5.808) 15.345 3.696 ( 0.784 2.118 -0.437) 2.301 4.041 ( -2.087 1.424 0.911) 2.686 4.187 ( 8.908 -6.888 7.597) 13.584 4.618 ( -2.681 -1.927 0.903) 3.423 4.647 ( -0.024 -3.125 0.576) 3.178 4.963 ( -5.646 1.821 3.239) 6.759 5.060 ( 2.596 -1.936 0.029) 3.239 5.296 ( -2.952 2.558 -1.843) 4.319 5.371 ( 3.834 -1.899 0.394) 4.297 7.294 ( -2.170 4.433 0.873) 5.012 7.371 ( 0.560 -0.123 -3.466) 3.513 7.416 ( -0.775 1.053 1.626) 2.086 7.509 ( 5.557 -2.189 -1.003) 6.057 8.063 ( -6.098 -3.506 -0.416) 7.046 8.115 ( -1.601 -5.081 -0.044) 5.328 8.329 ( -1.064 0.545 3.676) 3.865 8.422 ( 4.614 -2.833 -3.388) 6.387 9.448 ( -3.479 8.065 -5.331) 10.275 9.550 ( 8.766 2.562 3.446) 9.761 9.916 ( -4.537 -0.577 -0.848) 4.651 9.976 ( 1.295 -3.723 0.961) 4.057 ======================= Grid point 214 (73/85) ======================= q-point: ( 0.56 0.56 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( 0.000 -1.673 7.975) 8.149 1.682 ( 0.000 -2.347 7.600) 7.954 1.727 ( -0.000 2.456 -5.139) 5.696 1.907 ( -0.000 -3.171 -6.705) 7.417 2.105 ( 0.000 2.862 11.410) 11.764 2.151 ( -0.000 4.857 -8.184) 9.517 2.422 ( 0.000 -17.293 -8.795) 19.401 2.614 ( 0.000 -8.003 6.837) 10.526 3.230 ( 0.000 0.461 12.946) 12.954 3.577 ( 0.000 -7.818 10.939) 13.446 4.035 ( -0.000 9.437 -13.242) 16.260 4.366 ( -0.000 7.396 -8.540) 11.297 4.647 ( 0.000 -1.863 2.260) 2.928 4.839 ( -0.000 1.283 0.717) 1.470 4.853 ( -0.000 0.213 -0.636) 0.670 5.015 ( -0.000 3.417 -1.209) 3.624 5.230 ( 0.000 -0.495 1.311) 1.401 5.421 ( -0.000 2.655 -1.501) 3.050 7.221 ( 0.000 -1.532 0.120) 1.537 7.341 ( 0.000 -1.141 3.073) 3.278 7.378 ( -0.000 2.681 -2.708) 3.811 7.501 ( -0.000 4.722 1.248) 4.884 8.248 ( 0.000 -5.783 -2.125) 6.161 8.266 ( 0.000 -11.892 5.511) 13.107 8.397 ( 0.000 -4.065 0.876) 4.159 8.556 ( 0.000 -3.354 -1.580) 3.708 9.172 ( 0.000 1.743 4.604) 4.923 9.458 ( -0.000 8.496 -5.150) 9.935 9.975 ( 0.000 -6.052 0.203) 6.055 10.092 ( 0.000 -2.429 -0.442) 2.469 ======================= Grid point 215 (74/85) ======================= q-point: ( 0.67 0.56 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.566 ( 1.065 -2.623 4.767) 5.544 1.650 ( -1.109 -3.788 -0.576) 3.989 1.745 ( 1.996 1.164 -2.935) 3.735 1.861 ( -2.030 0.651 1.479) 2.594 2.067 ( -0.094 -15.123 -5.572) 16.117 2.182 ( 3.289 5.062 -8.662) 10.558 2.351 ( -0.354 4.741 7.522) 8.898 2.512 ( -10.940 -1.746 11.335) 15.849 3.371 ( 9.022 -3.438 9.203) 13.338 3.615 ( 6.437 -7.294 7.089) 12.037 4.039 ( -1.208 7.635 -9.196) 12.013 4.327 ( -6.005 6.025 -8.302) 11.887 4.638 ( -0.596 -2.064 2.389) 3.213 4.749 ( -4.399 -1.136 -4.706) 6.541 4.919 ( 5.009 -1.436 -0.861) 5.281 5.058 ( -0.031 4.181 -0.153) 4.184 5.248 ( 2.374 -1.888 1.761) 3.507 5.411 ( -2.711 1.993 -0.963) 3.500 7.231 ( 2.951 -1.072 -0.217) 3.147 7.350 ( -0.447 0.126 3.675) 3.705 7.400 ( 1.231 1.429 -1.765) 2.583 7.531 ( -2.242 3.486 1.020) 4.268 8.153 ( -1.888 -9.685 2.064) 10.081 8.196 ( -0.230 -5.451 -0.379) 5.469 8.357 ( -0.982 -1.766 -1.211) 2.356 8.491 ( -5.182 -0.363 0.598) 5.229 9.272 ( 6.180 1.181 5.622) 8.438 9.509 ( -0.527 8.765 -4.234) 9.749 9.932 ( 1.167 -5.289 0.590) 5.449 10.046 ( -2.456 -1.723 -0.521) 3.045 ======================= Grid point 224 (75/85) ======================= q-point: (-0.33 -0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( 0.000 -4.318 4.563) 6.282 1.585 ( 0.000 -6.829 -2.214) 7.179 1.737 ( -0.000 3.454 -3.312) 4.786 1.827 ( 0.000 -13.620 -7.038) 15.330 1.939 ( -0.000 0.946 1.006) 1.381 2.155 ( -0.000 7.063 -8.551) 11.091 2.525 ( 0.000 7.865 16.868) 18.612 2.705 ( 0.000 3.853 14.164) 14.679 3.286 ( 0.000 -8.228 6.718) 10.622 3.479 ( 0.000 -12.699 7.023) 14.511 4.087 ( -0.000 10.975 -10.512) 15.197 4.377 ( -0.000 4.906 -7.974) 9.363 4.639 ( 0.000 -1.552 0.238) 1.570 4.749 ( -0.000 -3.999 -6.846) 7.928 4.814 ( -0.000 -2.268 -3.175) 3.902 5.096 ( -0.000 3.292 -1.428) 3.588 5.223 ( 0.000 -1.687 2.967) 3.413 5.448 ( -0.000 1.672 -0.509) 1.748 7.197 ( 0.000 -0.309 0.130) 0.335 7.366 ( 0.000 -2.000 5.120) 5.497 7.406 ( -0.000 2.571 -1.932) 3.216 7.596 ( -0.000 3.904 2.033) 4.401 8.105 ( 0.000 -10.073 3.131) 10.548 8.119 ( -0.000 -2.339 -4.920) 5.448 8.364 ( 0.000 -0.926 0.691) 1.156 8.554 ( -0.000 2.242 1.792) 2.870 9.256 ( 0.000 -0.342 6.456) 6.465 9.580 ( -0.000 9.167 -2.484) 9.498 9.875 ( 0.000 -4.634 0.611) 4.675 10.049 ( 0.000 -1.184 -0.686) 1.368 ======================= Grid point 275 (76/85) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( 0.000 -0.000 19.806) 19.806 1.262 ( 0.000 -0.000 19.806) 19.806 1.935 ( 0.000 -0.000 0.061) 0.061 1.940 ( 0.000 -0.000 12.116) 12.116 2.121 ( 0.000 0.000 -10.781) 10.781 2.121 ( -0.000 0.000 -10.781) 10.781 2.722 ( 0.000 -0.000 16.213) 16.213 3.170 ( 0.000 -0.000 12.313) 12.313 3.170 ( 0.000 -0.000 12.313) 12.313 3.831 ( 0.000 0.000 -8.800) 8.800 3.831 ( -0.000 0.000 -8.800) 8.800 4.097 ( -0.000 0.000 -20.322) 20.322 4.673 ( 0.000 -0.000 4.490) 4.490 4.673 ( 0.000 -0.000 4.490) 4.490 4.924 ( -0.000 0.000 -2.060) 2.060 4.924 ( -0.000 0.000 -2.060) 2.060 5.199 ( -0.000 0.000 -1.906) 1.906 5.209 ( -0.000 0.000 -3.053) 3.053 7.177 ( 0.000 -0.000 3.047) 3.047 7.177 ( 0.000 -0.000 3.047) 3.047 7.365 ( -0.000 0.000 -2.827) 2.827 7.365 ( -0.000 0.000 -2.827) 2.827 8.585 ( 0.000 -0.000 10.191) 10.191 8.666 ( 0.000 -0.000 5.672) 5.672 8.666 ( 0.000 -0.000 5.672) 5.672 8.974 ( -0.000 0.000 -4.385) 4.385 8.974 ( -0.000 0.000 -4.385) 4.385 9.141 ( -0.000 0.000 -8.542) 8.542 10.173 ( 0.000 -0.000 1.190) 1.190 10.207 ( 0.000 -0.000 0.278) 0.278 ======================= Grid point 276 (77/85) ======================= q-point: ( 0.44 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( 0.311 0.180 15.981) 15.985 1.445 ( 2.363 1.364 18.922) 19.117 1.915 ( -2.602 -1.503 -1.371) 3.303 1.946 ( -3.128 -1.806 -7.230) 8.082 1.991 ( 1.473 0.851 -1.076) 2.013 2.178 ( 5.462 3.153 -8.607) 10.671 2.836 ( -7.518 -4.340 17.813) 19.815 2.991 ( -3.891 -2.247 13.623) 14.344 3.483 ( 8.819 5.091 11.755) 15.552 3.529 ( -9.715 -5.609 -11.017) 15.723 3.941 ( 1.914 1.105 -13.895) 14.070 3.995 ( 3.690 2.131 -13.529) 14.184 4.691 ( -0.517 -0.299 3.883) 3.929 4.722 ( 0.958 0.553 5.815) 5.919 4.884 ( -1.079 -0.623 -2.140) 2.476 4.906 ( -0.011 -0.006 -1.733) 1.733 5.214 ( 2.461 1.421 -0.798) 2.952 5.249 ( 3.398 1.962 -3.328) 5.145 7.198 ( 0.529 0.306 3.432) 3.486 7.248 ( 3.629 2.095 1.791) 4.557 7.340 ( -0.259 -0.150 -2.522) 2.540 7.373 ( 2.222 1.283 -2.743) 3.756 8.507 ( -9.009 -5.201 6.335) 12.180 8.641 ( -5.653 -3.264 3.653) 7.480 8.668 ( -4.006 -2.313 6.042) 7.610 8.862 ( -5.831 -3.367 -4.386) 8.035 9.005 ( 5.857 3.382 -1.478) 6.923 9.195 ( 6.178 3.567 -7.821) 10.586 10.156 ( -2.366 -1.366 0.904) 2.878 10.184 ( -1.953 -1.127 0.125) 2.258 ======================= Grid point 277 (78/85) ======================= q-point: ( 0.56 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.462 ( 1.623 0.937 10.341) 10.510 1.571 ( -0.665 -0.384 15.969) 15.987 1.811 ( -1.426 -0.823 -8.257) 8.420 1.923 ( -0.516 -0.298 5.066) 5.101 1.993 ( 0.998 0.576 -7.546) 7.634 2.263 ( 7.193 4.153 -9.922) 12.939 2.556 ( -18.893 -10.908 10.883) 24.379 3.062 ( -4.507 -2.602 -5.776) 7.775 3.425 ( 6.436 3.716 11.161) 13.409 3.603 ( -0.895 -0.517 -7.067) 7.142 3.912 ( 0.269 0.155 -4.480) 4.490 4.014 ( 4.357 2.516 -2.613) 5.669 4.693 ( -0.903 -0.521 1.627) 1.932 4.769 ( -0.344 -0.199 5.987) 6.000 4.849 ( -1.042 -0.602 -0.756) 1.421 4.933 ( 2.888 1.667 -0.362) 3.354 5.282 ( 1.237 0.714 -3.332) 3.625 5.295 ( 4.154 2.398 1.254) 4.958 7.247 ( 1.998 1.154 3.482) 4.177 7.278 ( -1.381 -0.797 -1.307) 2.062 7.367 ( 3.432 1.981 -1.126) 4.120 7.431 ( 3.983 2.300 -1.543) 4.851 8.328 ( -9.288 -5.362 4.515) 11.637 8.511 ( -6.386 -3.687 1.243) 7.478 8.592 ( -4.130 -2.384 2.844) 5.552 8.664 ( -9.540 -5.508 -5.390) 12.264 9.176 ( 8.343 4.817 2.047) 9.849 9.266 ( 4.131 2.385 -7.451) 8.847 10.081 ( -4.489 -2.592 0.475) 5.205 10.133 ( -2.517 -1.453 0.323) 2.924 ======================= Grid point 278 (79/85) ======================= q-point: ( 0.67 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( 2.309 1.333 5.476) 6.090 1.624 ( -1.875 -1.083 10.038) 10.269 1.738 ( -1.396 -0.806 -5.980) 6.193 1.945 ( -0.914 -0.527 -6.625) 6.709 1.994 ( 3.227 1.863 8.276) 9.076 2.164 ( -17.974 -10.377 7.441) 22.048 2.406 ( 8.931 5.156 -11.770) 15.649 2.847 ( -5.312 -3.067 -15.573) 16.738 3.464 ( -4.320 -2.494 -11.889) 12.893 3.759 ( 11.934 6.890 16.048) 21.153 3.760 ( -8.544 -4.933 -8.315) 12.902 4.196 ( 6.796 3.924 9.260) 12.137 4.671 ( -1.283 -0.741 -0.386) 1.531 4.776 ( -2.325 -1.342 6.100) 6.664 4.831 ( -1.011 -0.584 1.555) 1.945 5.013 ( 3.749 2.164 0.871) 4.416 5.267 ( -0.621 -0.359 -3.108) 3.190 5.390 ( 3.166 1.828 1.700) 4.031 7.228 ( -2.015 -1.163 -0.707) 2.432 7.327 ( 3.175 1.833 2.848) 4.642 7.407 ( 1.002 0.578 -3.848) 4.018 7.518 ( 4.065 2.347 -0.456) 4.715 8.179 ( -6.197 -3.578 4.812) 8.623 8.367 ( -10.792 -6.231 -2.135) 12.644 8.417 ( -4.352 -2.513 -4.168) 6.528 8.544 ( -0.845 -0.488 0.224) 1.001 9.284 ( 1.650 0.953 -7.172) 7.421 9.380 ( 8.409 4.855 2.887) 10.129 9.976 ( -4.789 -2.765 0.065) 5.530 10.082 ( -2.189 -1.264 0.591) 2.596 ======================= Grid point 285 (80/85) ======================= q-point: ( 0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( 0.000 0.302 15.296) 15.299 1.561 ( 0.000 3.175 17.906) 18.185 1.833 ( -0.000 -6.597 -9.290) 11.394 1.943 ( 0.000 0.274 2.679) 2.693 2.049 ( -0.000 2.868 -2.898) 4.078 2.058 ( -0.000 2.510 -13.411) 13.644 3.025 ( 0.000 2.588 24.269) 24.406 3.027 ( 0.000 -16.184 11.067) 19.606 3.373 ( 0.000 -19.954 -12.784) 23.698 3.534 ( 0.000 6.927 13.304) 14.999 3.859 ( -0.000 3.745 -21.308) 21.634 3.985 ( -0.000 14.194 -9.527) 17.095 4.733 ( 0.000 0.100 4.986) 4.987 4.753 ( 0.000 1.444 5.447) 5.636 4.814 ( 0.000 -4.687 -1.565) 4.942 4.932 ( -0.000 2.849 -4.172) 5.052 5.195 ( -0.000 1.304 -0.429) 1.373 5.250 ( -0.000 6.001 -2.849) 6.643 7.228 ( 0.000 0.681 3.032) 3.108 7.259 ( -0.000 4.546 2.683) 5.279 7.335 ( -0.000 0.751 -2.309) 2.428 7.336 ( -0.000 0.840 -3.412) 3.514 8.585 ( 0.000 -8.125 6.519) 10.417 8.608 ( 0.000 -10.385 2.789) 10.753 8.722 ( 0.000 -6.461 5.394) 8.416 8.807 ( 0.000 -6.806 -4.448) 8.131 8.999 ( -0.000 5.737 -0.003) 5.737 9.157 ( -0.000 8.952 -7.748) 11.840 10.172 ( 0.000 -1.289 0.636) 1.438 10.177 ( 0.000 -3.167 -0.152) 3.171 ======================= Grid point 286 (81/85) ======================= q-point: ( 0.56 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( -1.172 1.232 11.248) 11.375 1.671 ( -1.178 -1.554 11.586) 11.749 1.750 ( 1.568 -1.309 -4.777) 5.195 1.936 ( -1.840 -0.266 -8.108) 8.319 1.987 ( -0.540 3.209 3.111) 4.502 2.119 ( 6.022 2.182 -8.721) 10.820 2.798 ( -14.340 -13.930 11.991) 23.312 3.021 ( -5.424 -15.961 -10.274) 19.741 3.321 ( 11.486 -2.561 17.100) 20.758 3.611 ( -4.042 3.802 -6.352) 8.435 3.888 ( 9.213 4.553 -0.604) 10.295 4.024 ( -3.997 11.497 -9.598) 15.500 4.728 ( -1.550 -1.326 3.222) 3.814 4.770 ( -0.628 -2.714 -0.956) 2.945 4.837 ( 2.463 2.273 5.558) 6.490 4.937 ( 0.605 3.559 -4.651) 5.888 5.245 ( 3.417 1.507 1.711) 4.108 5.289 ( -0.050 4.697 -2.900) 5.521 7.254 ( 0.794 0.428 2.887) 3.024 7.297 ( -1.440 1.122 -1.589) 2.420 7.347 ( 1.590 3.932 0.593) 4.282 7.373 ( 3.556 1.959 -1.999) 4.525 8.448 ( -8.110 -7.049 4.620) 11.696 8.502 ( -1.594 -10.155 -0.731) 10.305 8.633 ( -3.459 -8.169 3.367) 9.489 8.694 ( -4.419 -7.408 -3.640) 9.362 9.117 ( 5.760 5.267 3.675) 8.627 9.219 ( 1.966 7.654 -6.879) 10.478 10.130 ( -3.068 -2.193 0.254) 3.780 10.133 ( -0.854 -3.839 -0.076) 3.933 ======================= Grid point 287 (82/85) ======================= q-point: ( 0.67 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( -1.019 1.944 5.025) 5.483 1.659 ( 0.773 -2.838 0.586) 3.000 1.761 ( -3.117 1.304 3.502) 4.866 1.866 ( 2.176 -2.716 -7.328) 8.112 2.058 ( -0.179 4.825 8.353) 9.648 2.188 ( 6.031 1.945 -10.781) 12.505 2.475 ( -17.096 -10.537 11.416) 23.101 2.714 ( -2.090 -16.193 -13.433) 21.143 3.495 ( -6.200 5.881 -13.154) 15.686 3.607 ( 11.150 -2.227 11.221) 15.975 3.957 ( -8.057 9.838 -4.699) 13.557 4.125 ( 10.594 0.215 8.255) 13.433 4.694 ( -2.669 -0.354 -0.759) 2.797 4.744 ( 1.673 -4.527 2.012) 5.229 4.915 ( -1.262 4.214 2.986) 5.316 4.975 ( 3.453 2.732 -2.059) 4.861 5.283 ( -1.943 2.564 -1.586) 3.587 5.345 ( 4.429 0.219 1.556) 4.700 7.262 ( -2.459 0.856 -0.629) 2.678 7.306 ( 2.886 0.347 1.702) 3.368 7.395 ( -0.333 2.850 -0.849) 2.992 7.454 ( 4.815 1.327 -0.996) 5.093 8.282 ( -7.484 -4.514 4.198) 9.696 8.383 ( -1.121 -8.079 -3.785) 8.991 8.470 ( -9.920 -6.204 -2.705) 12.009 8.533 ( -1.208 -6.710 1.572) 6.997 9.265 ( 0.290 6.273 -6.011) 8.692 9.309 ( 7.884 4.293 4.433) 10.012 10.039 ( -5.022 -2.124 -0.029) 5.453 10.085 ( -0.641 -3.802 0.379) 3.874 ======================= Grid point 295 (83/85) ======================= q-point: ( 0.56 0.56 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( 0.000 -2.214 2.788) 3.560 1.665 ( -0.000 0.992 -0.948) 1.372 1.768 ( 0.000 -1.530 7.405) 7.562 1.893 ( -0.000 -0.296 -8.931) 8.936 2.037 ( -0.000 2.312 -6.554) 6.950 2.074 ( 0.000 5.486 9.021) 10.558 2.780 ( 0.000 -23.492 -11.717) 26.252 2.870 ( 0.000 -13.007 9.943) 16.373 3.327 ( 0.000 -0.322 18.864) 18.867 3.743 ( -0.000 9.831 -18.749) 21.170 3.744 ( 0.000 -1.582 11.910) 12.015 4.123 ( -0.000 11.816 -9.455) 15.133 4.707 ( 0.000 -3.264 0.457) 3.296 4.821 ( 0.000 1.311 2.195) 2.557 4.840 ( -0.000 1.017 1.047) 1.460 4.932 ( -0.000 3.659 -2.968) 4.711 5.234 ( 0.000 1.197 1.806) 2.167 5.330 ( -0.000 5.299 -2.398) 5.817 7.255 ( 0.000 -1.176 1.413) 1.838 7.313 ( -0.000 1.915 -3.486) 3.977 7.348 ( -0.000 1.694 0.747) 1.851 7.399 ( -0.000 5.993 1.707) 6.231 8.394 ( 0.000 -10.494 -2.059) 10.694 8.491 ( 0.000 -7.512 3.913) 8.470 8.577 ( 0.000 -12.392 3.454) 12.864 8.637 ( 0.000 -6.138 -2.582) 6.659 9.144 ( 0.000 4.539 5.270) 6.956 9.251 ( -0.000 9.342 -5.739) 10.964 10.088 ( 0.000 -5.453 -0.304) 5.461 10.138 ( 0.000 -2.445 -0.207) 2.454 ======================= Grid point 367 (84/85) ======================= q-point: ( 0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.604 ( 0.000 -0.000 17.019) 17.019 1.604 ( 0.000 -0.000 17.019) 17.019 1.892 ( -0.000 0.000 -13.927) 13.927 1.892 ( -0.000 0.000 -13.927) 13.927 1.953 ( 0.000 -0.000 1.915) 1.915 1.996 ( -0.000 0.000 -1.904) 1.904 3.167 ( 0.000 -0.000 27.705) 27.705 3.406 ( 0.000 -0.000 12.879) 12.879 3.406 ( 0.000 -0.000 12.879) 12.879 3.637 ( 0.000 0.000 -11.763) 11.763 3.637 ( -0.000 0.000 -11.763) 11.763 3.669 ( -0.000 0.000 -25.521) 25.521 4.769 ( 0.000 -0.000 5.464) 5.464 4.769 ( 0.000 -0.000 5.464) 5.464 4.863 ( -0.000 0.000 -4.360) 4.360 4.863 ( -0.000 0.000 -4.360) 4.360 5.171 ( -0.000 0.000 -0.995) 0.995 5.171 ( -0.000 0.000 -0.926) 0.926 7.239 ( 0.000 -0.000 3.575) 3.575 7.239 ( 0.000 -0.000 3.575) 3.575 7.305 ( -0.000 0.000 -3.482) 3.482 7.305 ( -0.000 0.000 -3.482) 3.482 8.776 ( 0.000 -0.000 5.968) 5.968 8.776 ( 0.000 -0.000 5.968) 5.968 8.779 ( 0.000 -0.000 10.506) 10.506 8.883 ( -0.000 0.000 -5.426) 5.426 8.883 ( -0.000 0.000 -5.426) 5.426 8.969 ( -0.000 0.000 -9.881) 9.881 10.193 ( 0.000 -0.000 0.942) 0.942 10.206 ( -0.000 0.000 -0.394) 0.394 ======================= Grid point 368 (85/85) ======================= q-point: ( 0.56 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( -3.198 -1.846 12.846) 13.366 1.727 ( -2.363 -1.364 -12.516) 12.810 1.775 ( 1.495 0.863 15.920) 16.013 1.856 ( 1.303 0.752 -12.055) 12.148 1.976 ( 0.682 0.394 3.834) 3.914 2.025 ( 3.835 2.214 -6.393) 7.777 3.126 ( -17.378 -10.033 13.434) 24.148 3.210 ( -12.885 -7.439 -3.429) 15.268 3.468 ( 4.274 2.467 15.503) 16.270 3.469 ( -1.225 -0.707 -20.057) 20.106 3.763 ( 6.648 3.838 -7.110) 10.463 3.811 ( 12.329 7.118 2.860) 14.520 4.763 ( -2.501 -1.444 3.363) 4.433 4.825 ( 0.091 0.053 -4.087) 4.088 4.829 ( 0.605 0.349 3.584) 3.651 4.853 ( 2.041 1.179 -1.982) 3.080 5.204 ( 2.440 1.409 -1.461) 3.174 5.214 ( 3.947 2.279 0.944) 4.655 7.266 ( 0.554 0.320 3.719) 3.773 7.278 ( 0.044 0.026 -0.661) 0.663 7.298 ( 2.149 1.241 0.018) 2.482 7.317 ( 3.080 1.778 -3.081) 4.706 8.606 ( -10.821 -6.248 3.532) 12.985 8.671 ( -8.000 -4.619 -1.632) 9.381 8.746 ( -5.320 -3.071 2.446) 6.612 8.789 ( -5.544 -3.201 -2.922) 7.037 9.032 ( 8.494 4.904 4.810) 10.924 9.058 ( 6.866 3.964 -6.211) 10.071 10.170 ( -2.639 -1.523 0.615) 3.108 10.181 ( -1.676 -0.968 -0.346) 1.966 =================== 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 2571.322 2571.322 3440.765 0.000 -0.000 -0.000 3/21870 20.0 376.451 376.451 515.434 0.000 -0.000 -0.000 3/21870 30.0 144.260 144.260 195.675 0.000 -0.000 -0.000 3/21870 40.0 76.624 76.624 102.752 0.000 -0.000 -0.000 3/21870 50.0 49.062 49.062 65.348 0.000 -0.000 -0.000 3/21870 60.0 35.137 35.137 46.618 0.000 -0.000 -0.000 3/21870 70.0 27.018 27.018 35.758 0.000 -0.000 -0.000 3/21870 80.0 21.801 21.801 28.805 0.000 -0.000 -0.000 3/21870 90.0 18.211 18.211 24.031 0.000 -0.000 -0.000 3/21870 100.0 15.611 15.611 20.578 0.000 -0.000 -0.000 3/21870 110.0 13.653 13.653 17.980 0.000 -0.000 -0.000 3/21870 120.0 12.131 12.131 15.961 0.000 -0.000 -0.000 3/21870 130.0 10.916 10.916 14.351 0.000 -0.000 -0.000 3/21870 140.0 9.926 9.926 13.040 0.000 -0.000 -0.000 3/21870 150.0 9.104 9.104 11.952 0.000 -0.000 -0.000 3/21870 160.0 8.411 8.411 11.035 0.000 -0.000 -0.000 3/21870 170.0 7.819 7.819 10.252 0.000 -0.000 -0.000 3/21870 180.0 7.307 7.307 9.575 0.000 -0.000 -0.000 3/21870 190.0 6.860 6.860 8.985 0.000 -0.000 -0.000 3/21870 200.0 6.466 6.466 8.466 0.000 -0.000 -0.000 3/21870 210.0 6.116 6.116 8.004 0.000 -0.000 -0.000 3/21870 220.0 5.803 5.803 7.592 0.000 -0.000 -0.000 3/21870 230.0 5.522 5.522 7.222 0.000 -0.000 -0.000 3/21870 240.0 5.267 5.267 6.887 0.000 -0.000 -0.000 3/21870 250.0 5.036 5.036 6.583 0.000 -0.000 -0.000 3/21870 260.0 4.825 4.825 6.305 0.000 -0.000 -0.000 3/21870 270.0 4.631 4.631 6.050 0.000 -0.000 -0.000 3/21870 280.0 4.452 4.452 5.815 0.000 -0.000 -0.000 3/21870 290.0 4.287 4.287 5.599 0.000 -0.000 -0.000 3/21870 300.0 4.135 4.135 5.398 0.000 -0.000 -0.000 3/21870 310.0 3.993 3.993 5.212 0.000 -0.000 -0.000 3/21870 320.0 3.860 3.860 5.038 0.000 -0.000 -0.000 3/21870 330.0 3.737 3.737 4.876 0.000 -0.000 -0.000 3/21870 340.0 3.621 3.621 4.724 0.000 -0.000 -0.000 3/21870 350.0 3.512 3.512 4.582 0.000 -0.000 -0.000 3/21870 360.0 3.410 3.410 4.448 0.000 -0.000 -0.000 3/21870 370.0 3.313 3.313 4.322 0.000 -0.000 -0.000 3/21870 380.0 3.222 3.222 4.203 0.000 -0.000 -0.000 3/21870 390.0 3.136 3.136 4.090 0.000 -0.000 -0.000 3/21870 400.0 3.055 3.055 3.983 0.000 -0.000 -0.000 3/21870 410.0 2.978 2.978 3.882 0.000 -0.000 -0.000 3/21870 420.0 2.904 2.904 3.786 0.000 -0.000 -0.000 3/21870 430.0 2.834 2.834 3.695 0.000 -0.000 -0.000 3/21870 440.0 2.768 2.768 3.608 0.000 -0.000 -0.000 3/21870 450.0 2.704 2.704 3.525 0.000 -0.000 -0.000 3/21870 460.0 2.644 2.644 3.446 0.000 -0.000 -0.000 3/21870 470.0 2.586 2.586 3.370 0.000 -0.000 -0.000 3/21870 480.0 2.531 2.531 3.298 0.000 -0.000 -0.000 3/21870 490.0 2.478 2.478 3.229 0.000 -0.000 -0.000 3/21870 500.0 2.427 2.427 3.162 0.000 -0.000 -0.000 3/21870 510.0 2.378 2.378 3.099 0.000 -0.000 -0.000 3/21870 520.0 2.331 2.331 3.038 0.000 -0.000 -0.000 3/21870 530.0 2.286 2.286 2.979 0.000 -0.000 -0.000 3/21870 540.0 2.243 2.243 2.923 0.000 -0.000 -0.000 3/21870 550.0 2.202 2.202 2.868 0.000 -0.000 -0.000 3/21870 560.0 2.161 2.161 2.816 0.000 -0.000 -0.000 3/21870 570.0 2.123 2.123 2.765 0.000 -0.000 -0.000 3/21870 580.0 2.086 2.086 2.717 0.000 -0.000 -0.000 3/21870 590.0 2.050 2.050 2.670 0.000 -0.000 -0.000 3/21870 600.0 2.015 2.015 2.624 0.000 -0.000 -0.000 3/21870 610.0 1.981 1.981 2.581 0.000 -0.000 -0.000 3/21870 620.0 1.949 1.949 2.538 0.000 -0.000 -0.000 3/21870 630.0 1.917 1.917 2.497 0.000 -0.000 -0.000 3/21870 640.0 1.887 1.887 2.458 0.000 -0.000 -0.000 3/21870 650.0 1.857 1.857 2.419 0.000 -0.000 -0.000 3/21870 660.0 1.829 1.829 2.382 0.000 -0.000 -0.000 3/21870 670.0 1.801 1.801 2.346 0.000 -0.000 -0.000 3/21870 680.0 1.774 1.774 2.311 0.000 -0.000 -0.000 3/21870 690.0 1.748 1.748 2.277 0.000 -0.000 -0.000 3/21870 700.0 1.723 1.723 2.244 0.000 -0.000 -0.000 3/21870 710.0 1.699 1.699 2.212 0.000 -0.000 -0.000 3/21870 720.0 1.675 1.675 2.181 0.000 -0.000 -0.000 3/21870 730.0 1.651 1.651 2.150 0.000 -0.000 -0.000 3/21870 740.0 1.629 1.629 2.121 0.000 -0.000 -0.000 3/21870 750.0 1.607 1.607 2.092 0.000 -0.000 -0.000 3/21870 760.0 1.586 1.586 2.065 0.000 -0.000 -0.000 3/21870 770.0 1.565 1.565 2.037 0.000 -0.000 -0.000 3/21870 780.0 1.545 1.545 2.011 0.000 -0.000 -0.000 3/21870 790.0 1.525 1.525 1.985 0.000 -0.000 -0.000 3/21870 800.0 1.506 1.506 1.960 0.000 -0.000 -0.000 3/21870 810.0 1.487 1.487 1.936 0.000 -0.000 -0.000 3/21870 820.0 1.468 1.468 1.912 0.000 -0.000 -0.000 3/21870 830.0 1.451 1.451 1.889 0.000 -0.000 -0.000 3/21870 840.0 1.433 1.433 1.866 0.000 -0.000 -0.000 3/21870 850.0 1.416 1.416 1.844 0.000 -0.000 -0.000 3/21870 860.0 1.400 1.400 1.822 0.000 -0.000 -0.000 3/21870 870.0 1.383 1.383 1.801 0.000 -0.000 -0.000 3/21870 880.0 1.368 1.368 1.780 0.000 -0.000 -0.000 3/21870 890.0 1.352 1.352 1.760 0.000 -0.000 -0.000 3/21870 900.0 1.337 1.337 1.741 0.000 -0.000 -0.000 3/21870 910.0 1.322 1.322 1.721 0.000 -0.000 -0.000 3/21870 920.0 1.308 1.308 1.702 0.000 -0.000 -0.000 3/21870 930.0 1.294 1.294 1.684 0.000 -0.000 -0.000 3/21870 940.0 1.280 1.280 1.666 0.000 -0.000 -0.000 3/21870 950.0 1.266 1.266 1.648 0.000 -0.000 -0.000 3/21870 960.0 1.253 1.253 1.631 0.000 -0.000 -0.000 3/21870 970.0 1.240 1.240 1.614 0.000 -0.000 -0.000 3/21870 980.0 1.227 1.227 1.597 0.000 -0.000 -0.000 3/21870 990.0 1.215 1.215 1.581 0.000 -0.000 -0.000 3/21870 1000.0 1.202 1.202 1.565 0.000 -0.000 -0.000 3/21870 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:14:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|