----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:14:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 2 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.145231645000001 -3.932842345000001 0.000000000000000 b 3.145231645000001 3.932842345000001 0.000000000000000 c 0.000000000000000 0.000000000000000 6.557428410000000 Atomic positions (fractional): *1 S 0.29458988687516 0.70541011312484 0.25000000000000 32.065 2 S 0.70541011312484 0.29458988687516 0.75000000000000 32.065 *3 K 0.87263670585273 0.12736329414727 0.25000000000000 39.098 4 K 0.12736329414727 0.87263670585273 0.75000000000000 39.098 *5 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 6 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.290463290000002 0.000000000000000 0.000000000000000 b 0.000000000000000 7.865684690000002 0.000000000000000 c 0.000000000000000 0.000000000000000 6.557428410000000 Atomic positions (fractional): *1 S 0.50000000000000 0.20541011312484 0.25000000000000 32.065 > 1 2 S 0.50000000000000 0.79458988687516 0.75000000000000 32.065 > 2 3 S 0.00000000000000 0.70541011312484 0.25000000000000 32.065 > 1 4 S 0.00000000000000 0.29458988687516 0.75000000000000 32.065 > 2 *5 K 0.50000000000000 0.62736329414727 0.25000000000000 39.098 > 3 6 K 0.50000000000000 0.37263670585273 0.75000000000000 39.098 > 4 7 K 0.00000000000000 0.12736329414727 0.25000000000000 39.098 > 3 8 K 0.00000000000000 0.87263670585273 0.75000000000000 39.098 > 4 *9 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 5 10 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 > 6 11 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 5 12 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.871389870000005 0.000000000000000 0.000000000000000 b 0.000000000000000 15.731369380000004 0.000000000000000 c 0.000000000000000 0.000000000000000 13.114856820000000 Atomic positions (fractional): *1 S 0.16666666666667 0.10270505656242 0.12500000000000 32.065 > 1 2 S 0.50000000000000 0.10270505656242 0.12500000000000 32.065 > 1 3 S 0.83333333333333 0.10270505656242 0.12500000000000 32.065 > 1 4 S 0.16666666666667 0.60270505656242 0.12500000000000 32.065 > 1 5 S 0.50000000000000 0.60270505656242 0.12500000000000 32.065 > 1 6 S 0.83333333333333 0.60270505656242 0.12500000000000 32.065 > 1 7 S 0.16666666666667 0.10270505656242 0.62500000000000 32.065 > 1 8 S 0.50000000000000 0.10270505656242 0.62500000000000 32.065 > 1 9 S 0.83333333333333 0.10270505656242 0.62500000000000 32.065 > 1 10 S 0.16666666666667 0.60270505656242 0.62500000000000 32.065 > 1 11 S 0.50000000000000 0.60270505656242 0.62500000000000 32.065 > 1 12 S 0.83333333333333 0.60270505656242 0.62500000000000 32.065 > 1 13 S 0.16666666666667 0.39729494343758 0.37500000000000 32.065 > 2 14 S 0.50000000000000 0.39729494343758 0.37500000000000 32.065 > 2 15 S 0.83333333333333 0.39729494343758 0.37500000000000 32.065 > 2 16 S 0.16666666666667 0.89729494343758 0.37500000000000 32.065 > 2 17 S 0.50000000000000 0.89729494343758 0.37500000000000 32.065 > 2 18 S 0.83333333333333 0.89729494343758 0.37500000000000 32.065 > 2 19 S 0.16666666666667 0.39729494343758 0.87500000000000 32.065 > 2 20 S 0.50000000000000 0.39729494343758 0.87500000000000 32.065 > 2 21 S 0.83333333333333 0.39729494343758 0.87500000000000 32.065 > 2 22 S 0.16666666666667 0.89729494343758 0.87500000000000 32.065 > 2 23 S 0.50000000000000 0.89729494343758 0.87500000000000 32.065 > 2 24 S 0.83333333333333 0.89729494343758 0.87500000000000 32.065 > 2 25 S 0.00000000000000 0.35270505656242 0.12500000000000 32.065 > 1 26 S 0.33333333333333 0.35270505656242 0.12500000000000 32.065 > 1 27 S 0.66666666666667 0.35270505656242 0.12500000000000 32.065 > 1 28 S 0.00000000000000 0.85270505656242 0.12500000000000 32.065 > 1 29 S 0.33333333333333 0.85270505656242 0.12500000000000 32.065 > 1 30 S 0.66666666666667 0.85270505656242 0.12500000000000 32.065 > 1 31 S 0.00000000000000 0.35270505656242 0.62500000000000 32.065 > 1 32 S 0.33333333333333 0.35270505656242 0.62500000000000 32.065 > 1 33 S 0.66666666666667 0.35270505656242 0.62500000000000 32.065 > 1 34 S 0.00000000000000 0.85270505656242 0.62500000000000 32.065 > 1 35 S 0.33333333333333 0.85270505656242 0.62500000000000 32.065 > 1 36 S 0.66666666666667 0.85270505656242 0.62500000000000 32.065 > 1 37 S 0.00000000000000 0.14729494343758 0.37500000000000 32.065 > 2 38 S 0.33333333333333 0.14729494343758 0.37500000000000 32.065 > 2 39 S 0.66666666666667 0.14729494343758 0.37500000000000 32.065 > 2 40 S 0.00000000000000 0.64729494343758 0.37500000000000 32.065 > 2 41 S 0.33333333333333 0.64729494343758 0.37500000000000 32.065 > 2 42 S 0.66666666666667 0.64729494343758 0.37500000000000 32.065 > 2 43 S 0.00000000000000 0.14729494343758 0.87500000000000 32.065 > 2 44 S 0.33333333333333 0.14729494343758 0.87500000000000 32.065 > 2 45 S 0.66666666666667 0.14729494343758 0.87500000000000 32.065 > 2 46 S 0.00000000000000 0.64729494343758 0.87500000000000 32.065 > 2 47 S 0.33333333333333 0.64729494343758 0.87500000000000 32.065 > 2 48 S 0.66666666666667 0.64729494343758 0.87500000000000 32.065 > 2 *49 K 0.16666666666667 0.31368164707363 0.12500000000000 39.098 > 3 50 K 0.50000000000000 0.31368164707363 0.12500000000000 39.098 > 3 51 K 0.83333333333333 0.31368164707363 0.12500000000000 39.098 > 3 52 K 0.16666666666667 0.81368164707363 0.12500000000000 39.098 > 3 53 K 0.50000000000000 0.81368164707363 0.12500000000000 39.098 > 3 54 K 0.83333333333333 0.81368164707363 0.12500000000000 39.098 > 3 55 K 0.16666666666667 0.31368164707363 0.62500000000000 39.098 > 3 56 K 0.50000000000000 0.31368164707363 0.62500000000000 39.098 > 3 57 K 0.83333333333333 0.31368164707363 0.62500000000000 39.098 > 3 58 K 0.16666666666667 0.81368164707363 0.62500000000000 39.098 > 3 59 K 0.50000000000000 0.81368164707363 0.62500000000000 39.098 > 3 60 K 0.83333333333333 0.81368164707363 0.62500000000000 39.098 > 3 61 K 0.16666666666667 0.18631835292637 0.37500000000000 39.098 > 4 62 K 0.50000000000000 0.18631835292637 0.37500000000000 39.098 > 4 63 K 0.83333333333333 0.18631835292637 0.37500000000000 39.098 > 4 64 K 0.16666666666667 0.68631835292637 0.37500000000000 39.098 > 4 65 K 0.50000000000000 0.68631835292637 0.37500000000000 39.098 > 4 66 K 0.83333333333333 0.68631835292637 0.37500000000000 39.098 > 4 67 K 0.16666666666667 0.18631835292637 0.87500000000000 39.098 > 4 68 K 0.50000000000000 0.18631835292637 0.87500000000000 39.098 > 4 69 K 0.83333333333333 0.18631835292637 0.87500000000000 39.098 > 4 70 K 0.16666666666667 0.68631835292637 0.87500000000000 39.098 > 4 71 K 0.50000000000000 0.68631835292637 0.87500000000000 39.098 > 4 72 K 0.83333333333333 0.68631835292637 0.87500000000000 39.098 > 4 73 K 0.00000000000000 0.06368164707363 0.12500000000000 39.098 > 3 74 K 0.33333333333333 0.06368164707363 0.12500000000000 39.098 > 3 75 K 0.66666666666667 0.06368164707363 0.12500000000000 39.098 > 3 76 K 0.00000000000000 0.56368164707363 0.12500000000000 39.098 > 3 77 K 0.33333333333333 0.56368164707363 0.12500000000000 39.098 > 3 78 K 0.66666666666667 0.56368164707363 0.12500000000000 39.098 > 3 79 K 0.00000000000000 0.06368164707363 0.62500000000000 39.098 > 3 80 K 0.33333333333333 0.06368164707363 0.62500000000000 39.098 > 3 81 K 0.66666666666667 0.06368164707363 0.62500000000000 39.098 > 3 82 K 0.00000000000000 0.56368164707363 0.62500000000000 39.098 > 3 83 K 0.33333333333333 0.56368164707363 0.62500000000000 39.098 > 3 84 K 0.66666666666667 0.56368164707363 0.62500000000000 39.098 > 3 85 K 0.00000000000000 0.43631835292637 0.37500000000000 39.098 > 4 86 K 0.33333333333333 0.43631835292637 0.37500000000000 39.098 > 4 87 K 0.66666666666667 0.43631835292637 0.37500000000000 39.098 > 4 88 K 0.00000000000000 0.93631835292637 0.37500000000000 39.098 > 4 89 K 0.33333333333333 0.93631835292637 0.37500000000000 39.098 > 4 90 K 0.66666666666667 0.93631835292637 0.37500000000000 39.098 > 4 91 K 0.00000000000000 0.43631835292637 0.87500000000000 39.098 > 4 92 K 0.33333333333333 0.43631835292637 0.87500000000000 39.098 > 4 93 K 0.66666666666667 0.43631835292637 0.87500000000000 39.098 > 4 94 K 0.00000000000000 0.93631835292637 0.87500000000000 39.098 > 4 95 K 0.33333333333333 0.93631835292637 0.87500000000000 39.098 > 4 96 K 0.66666666666667 0.93631835292637 0.87500000000000 39.098 > 4 *97 Au 0.16666666666667 0.00000000000000 0.00000000000000 196.967 > 5 98 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 5 99 Au 0.83333333333333 0.00000000000000 0.00000000000000 196.967 > 5 100 Au 0.16666666666667 0.50000000000000 0.00000000000000 196.967 > 5 101 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 5 102 Au 0.83333333333333 0.50000000000000 0.00000000000000 196.967 > 5 103 Au 0.16666666666667 0.00000000000000 0.50000000000000 196.967 > 5 104 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 > 5 105 Au 0.83333333333333 0.00000000000000 0.50000000000000 196.967 > 5 106 Au 0.16666666666667 0.50000000000000 0.50000000000000 196.967 > 5 107 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 > 5 108 Au 0.83333333333333 0.50000000000000 0.50000000000000 196.967 > 5 109 Au 0.16666666666667 0.00000000000000 0.25000000000000 196.967 > 6 110 Au 0.50000000000000 0.00000000000000 0.25000000000000 196.967 > 6 111 Au 0.83333333333333 0.00000000000000 0.25000000000000 196.967 > 6 112 Au 0.16666666666667 0.50000000000000 0.25000000000000 196.967 > 6 113 Au 0.50000000000000 0.50000000000000 0.25000000000000 196.967 > 6 114 Au 0.83333333333333 0.50000000000000 0.25000000000000 196.967 > 6 115 Au 0.16666666666667 0.00000000000000 0.75000000000000 196.967 > 6 116 Au 0.50000000000000 0.00000000000000 0.75000000000000 196.967 > 6 117 Au 0.83333333333333 0.00000000000000 0.75000000000000 196.967 > 6 118 Au 0.16666666666667 0.50000000000000 0.75000000000000 196.967 > 6 119 Au 0.50000000000000 0.50000000000000 0.75000000000000 196.967 > 6 120 Au 0.83333333333333 0.50000000000000 0.75000000000000 196.967 > 6 121 Au 0.00000000000000 0.25000000000000 0.00000000000000 196.967 > 5 122 Au 0.33333333333333 0.25000000000000 0.00000000000000 196.967 > 5 123 Au 0.66666666666667 0.25000000000000 0.00000000000000 196.967 > 5 124 Au 0.00000000000000 0.75000000000000 0.00000000000000 196.967 > 5 125 Au 0.33333333333333 0.75000000000000 0.00000000000000 196.967 > 5 126 Au 0.66666666666667 0.75000000000000 0.00000000000000 196.967 > 5 127 Au 0.00000000000000 0.25000000000000 0.50000000000000 196.967 > 5 128 Au 0.33333333333333 0.25000000000000 0.50000000000000 196.967 > 5 129 Au 0.66666666666667 0.25000000000000 0.50000000000000 196.967 > 5 130 Au 0.00000000000000 0.75000000000000 0.50000000000000 196.967 > 5 131 Au 0.33333333333333 0.75000000000000 0.50000000000000 196.967 > 5 132 Au 0.66666666666667 0.75000000000000 0.50000000000000 196.967 > 5 133 Au 0.00000000000000 0.25000000000000 0.25000000000000 196.967 > 6 134 Au 0.33333333333333 0.25000000000000 0.25000000000000 196.967 > 6 135 Au 0.66666666666667 0.25000000000000 0.25000000000000 196.967 > 6 136 Au 0.00000000000000 0.75000000000000 0.25000000000000 196.967 > 6 137 Au 0.33333333333333 0.75000000000000 0.25000000000000 196.967 > 6 138 Au 0.66666666666667 0.75000000000000 0.25000000000000 196.967 > 6 139 Au 0.00000000000000 0.25000000000000 0.75000000000000 196.967 > 6 140 Au 0.33333333333333 0.25000000000000 0.75000000000000 196.967 > 6 141 Au 0.66666666666667 0.25000000000000 0.75000000000000 196.967 > 6 142 Au 0.00000000000000 0.75000000000000 0.75000000000000 196.967 > 6 143 Au 0.33333333333333 0.75000000000000 0.75000000000000 196.967 > 6 144 Au 0.66666666666667 0.75000000000000 0.75000000000000 196.967 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6666366 0.0000000 0.0000000 0.0000000 4.5394297 0.0000000 0.0000000 0.0000000 6.2801237 -------------------------- Born effective charges -------------------------- 1 S -0.7229323 0.0000000 0.0000000 0.0000000 -1.5559543 0.0000000 0.0000000 0.0000000 -1.8145787 2 S -0.7229323 0.0000000 0.0000000 0.0000000 -1.5559543 0.0000000 0.0000000 0.0000000 -1.8145787 3 K 1.3308964 0.0000000 0.0000000 0.0000000 1.3384920 0.0000000 0.0000000 0.0000000 1.2024066 4 K 1.3308964 0.0000000 0.0000000 0.0000000 1.3384920 0.0000000 0.0000000 0.0000000 1.2024066 5 Au -0.6079641 0.0000000 0.0000000 0.0000000 0.2174623 0.6267374 0.0000000 1.1716930 0.6121721 6 Au -0.6079641 0.0000000 0.0000000 0.0000000 0.2174623 -0.6267374 0.0000000 -1.1716930 0.6121721 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 4824/4824 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 598 Number of blocks in projector: 598 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 116 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 114 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 114 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 114 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 86 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 54 Use standard eigh solver. Tree of FC basis block matrices: - (598, 587), data: False |-- (54, 54), data: True |-- (86, 86), data: True |-- (114, 111), data: True |-- (114, 111), data: True |-- (114, 111), data: True |-- (116, 114), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 100 / 160 - Time: 0.623 Solver_block: 160 / 160 - Time: 0.416 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.056 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 4824/4824 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 598 Number of blocks in projector: 598 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 116 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 114 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 114 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 114 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 86 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 54 Use standard eigh solver. Tree of FC basis block matrices: - (598, 587), data: False |-- (54, 54), data: True |-- (86, 86), data: True |-- (114, 111), data: True |-- (114, 111), data: True |-- (114, 111), data: True |-- (116, 114), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:14:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:14:29]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 2 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.145231645000001 -3.932842345000001 0.000000000000000 b 3.145231645000001 3.932842345000001 0.000000000000000 c 0.000000000000000 0.000000000000000 6.557428410000000 Atomic positions (fractional): 1 S 0.29458988687516 0.70541011312484 0.25000000000000 32.065 2 S 0.70541011312484 0.29458988687516 0.75000000000000 32.065 3 K 0.87263670585273 0.12736329414727 0.25000000000000 39.098 4 K 0.12736329414727 0.87263670585273 0.75000000000000 39.098 5 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 6 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.871389870000005 0.000000000000000 0.000000000000000 b 0.000000000000000 15.731369380000004 0.000000000000000 c 0.000000000000000 0.000000000000000 13.114856820000000 Atomic positions (fractional): 1 S 0.16666666666667 0.10270505656242 0.12500000000000 32.065 > 1 2 S 0.50000000000000 0.10270505656242 0.12500000000000 32.065 > 1 3 S 0.83333333333333 0.10270505656242 0.12500000000000 32.065 > 1 4 S 0.16666666666667 0.60270505656242 0.12500000000000 32.065 > 1 5 S 0.50000000000000 0.60270505656242 0.12500000000000 32.065 > 1 6 S 0.83333333333333 0.60270505656242 0.12500000000000 32.065 > 1 7 S 0.16666666666667 0.10270505656242 0.62500000000000 32.065 > 1 8 S 0.50000000000000 0.10270505656242 0.62500000000000 32.065 > 1 9 S 0.83333333333333 0.10270505656242 0.62500000000000 32.065 > 1 10 S 0.16666666666667 0.60270505656242 0.62500000000000 32.065 > 1 11 S 0.50000000000000 0.60270505656242 0.62500000000000 32.065 > 1 12 S 0.83333333333333 0.60270505656242 0.62500000000000 32.065 > 1 13 S 0.16666666666667 0.39729494343758 0.37500000000000 32.065 > 13 14 S 0.50000000000000 0.39729494343758 0.37500000000000 32.065 > 13 15 S 0.83333333333333 0.39729494343758 0.37500000000000 32.065 > 13 16 S 0.16666666666667 0.89729494343758 0.37500000000000 32.065 > 13 17 S 0.50000000000000 0.89729494343758 0.37500000000000 32.065 > 13 18 S 0.83333333333333 0.89729494343758 0.37500000000000 32.065 > 13 19 S 0.16666666666667 0.39729494343758 0.87500000000000 32.065 > 13 20 S 0.50000000000000 0.39729494343758 0.87500000000000 32.065 > 13 21 S 0.83333333333333 0.39729494343758 0.87500000000000 32.065 > 13 22 S 0.16666666666667 0.89729494343758 0.87500000000000 32.065 > 13 23 S 0.50000000000000 0.89729494343758 0.87500000000000 32.065 > 13 24 S 0.83333333333333 0.89729494343758 0.87500000000000 32.065 > 13 25 S 0.00000000000000 0.35270505656242 0.12500000000000 32.065 > 1 26 S 0.33333333333333 0.35270505656242 0.12500000000000 32.065 > 1 27 S 0.66666666666667 0.35270505656242 0.12500000000000 32.065 > 1 28 S 0.00000000000000 0.85270505656242 0.12500000000000 32.065 > 1 29 S 0.33333333333333 0.85270505656242 0.12500000000000 32.065 > 1 30 S 0.66666666666667 0.85270505656242 0.12500000000000 32.065 > 1 31 S 0.00000000000000 0.35270505656242 0.62500000000000 32.065 > 1 32 S 0.33333333333333 0.35270505656242 0.62500000000000 32.065 > 1 33 S 0.66666666666667 0.35270505656242 0.62500000000000 32.065 > 1 34 S 0.00000000000000 0.85270505656242 0.62500000000000 32.065 > 1 35 S 0.33333333333333 0.85270505656242 0.62500000000000 32.065 > 1 36 S 0.66666666666667 0.85270505656242 0.62500000000000 32.065 > 1 37 S 0.00000000000000 0.14729494343758 0.37500000000000 32.065 > 13 38 S 0.33333333333333 0.14729494343758 0.37500000000000 32.065 > 13 39 S 0.66666666666667 0.14729494343758 0.37500000000000 32.065 > 13 40 S 0.00000000000000 0.64729494343758 0.37500000000000 32.065 > 13 41 S 0.33333333333333 0.64729494343758 0.37500000000000 32.065 > 13 42 S 0.66666666666667 0.64729494343758 0.37500000000000 32.065 > 13 43 S 0.00000000000000 0.14729494343758 0.87500000000000 32.065 > 13 44 S 0.33333333333333 0.14729494343758 0.87500000000000 32.065 > 13 45 S 0.66666666666667 0.14729494343758 0.87500000000000 32.065 > 13 46 S 0.00000000000000 0.64729494343758 0.87500000000000 32.065 > 13 47 S 0.33333333333333 0.64729494343758 0.87500000000000 32.065 > 13 48 S 0.66666666666667 0.64729494343758 0.87500000000000 32.065 > 13 49 K 0.16666666666667 0.31368164707363 0.12500000000000 39.098 > 49 50 K 0.50000000000000 0.31368164707363 0.12500000000000 39.098 > 49 51 K 0.83333333333333 0.31368164707363 0.12500000000000 39.098 > 49 52 K 0.16666666666667 0.81368164707363 0.12500000000000 39.098 > 49 53 K 0.50000000000000 0.81368164707363 0.12500000000000 39.098 > 49 54 K 0.83333333333333 0.81368164707363 0.12500000000000 39.098 > 49 55 K 0.16666666666667 0.31368164707363 0.62500000000000 39.098 > 49 56 K 0.50000000000000 0.31368164707363 0.62500000000000 39.098 > 49 57 K 0.83333333333333 0.31368164707363 0.62500000000000 39.098 > 49 58 K 0.16666666666667 0.81368164707363 0.62500000000000 39.098 > 49 59 K 0.50000000000000 0.81368164707363 0.62500000000000 39.098 > 49 60 K 0.83333333333333 0.81368164707363 0.62500000000000 39.098 > 49 61 K 0.16666666666667 0.18631835292637 0.37500000000000 39.098 > 61 62 K 0.50000000000000 0.18631835292637 0.37500000000000 39.098 > 61 63 K 0.83333333333333 0.18631835292637 0.37500000000000 39.098 > 61 64 K 0.16666666666667 0.68631835292637 0.37500000000000 39.098 > 61 65 K 0.50000000000000 0.68631835292637 0.37500000000000 39.098 > 61 66 K 0.83333333333333 0.68631835292637 0.37500000000000 39.098 > 61 67 K 0.16666666666667 0.18631835292637 0.87500000000000 39.098 > 61 68 K 0.50000000000000 0.18631835292637 0.87500000000000 39.098 > 61 69 K 0.83333333333333 0.18631835292637 0.87500000000000 39.098 > 61 70 K 0.16666666666667 0.68631835292637 0.87500000000000 39.098 > 61 71 K 0.50000000000000 0.68631835292637 0.87500000000000 39.098 > 61 72 K 0.83333333333333 0.68631835292637 0.87500000000000 39.098 > 61 73 K 0.00000000000000 0.06368164707363 0.12500000000000 39.098 > 49 74 K 0.33333333333333 0.06368164707363 0.12500000000000 39.098 > 49 75 K 0.66666666666667 0.06368164707363 0.12500000000000 39.098 > 49 76 K 0.00000000000000 0.56368164707363 0.12500000000000 39.098 > 49 77 K 0.33333333333333 0.56368164707363 0.12500000000000 39.098 > 49 78 K 0.66666666666667 0.56368164707363 0.12500000000000 39.098 > 49 79 K 0.00000000000000 0.06368164707363 0.62500000000000 39.098 > 49 80 K 0.33333333333333 0.06368164707363 0.62500000000000 39.098 > 49 81 K 0.66666666666667 0.06368164707363 0.62500000000000 39.098 > 49 82 K 0.00000000000000 0.56368164707363 0.62500000000000 39.098 > 49 83 K 0.33333333333333 0.56368164707363 0.62500000000000 39.098 > 49 84 K 0.66666666666667 0.56368164707363 0.62500000000000 39.098 > 49 85 K 0.00000000000000 0.43631835292637 0.37500000000000 39.098 > 61 86 K 0.33333333333333 0.43631835292637 0.37500000000000 39.098 > 61 87 K 0.66666666666667 0.43631835292637 0.37500000000000 39.098 > 61 88 K 0.00000000000000 0.93631835292637 0.37500000000000 39.098 > 61 89 K 0.33333333333333 0.93631835292637 0.37500000000000 39.098 > 61 90 K 0.66666666666667 0.93631835292637 0.37500000000000 39.098 > 61 91 K 0.00000000000000 0.43631835292637 0.87500000000000 39.098 > 61 92 K 0.33333333333333 0.43631835292637 0.87500000000000 39.098 > 61 93 K 0.66666666666667 0.43631835292637 0.87500000000000 39.098 > 61 94 K 0.00000000000000 0.93631835292637 0.87500000000000 39.098 > 61 95 K 0.33333333333333 0.93631835292637 0.87500000000000 39.098 > 61 96 K 0.66666666666667 0.93631835292637 0.87500000000000 39.098 > 61 97 Au 0.16666666666667 0.00000000000000 0.00000000000000 196.967 > 97 98 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 97 99 Au 0.83333333333333 0.00000000000000 0.00000000000000 196.967 > 97 100 Au 0.16666666666667 0.50000000000000 0.00000000000000 196.967 > 97 101 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 97 102 Au 0.83333333333333 0.50000000000000 0.00000000000000 196.967 > 97 103 Au 0.16666666666667 0.00000000000000 0.50000000000000 196.967 > 97 104 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 > 97 105 Au 0.83333333333333 0.00000000000000 0.50000000000000 196.967 > 97 106 Au 0.16666666666667 0.50000000000000 0.50000000000000 196.967 > 97 107 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 > 97 108 Au 0.83333333333333 0.50000000000000 0.50000000000000 196.967 > 97 109 Au 0.16666666666667 0.00000000000000 0.25000000000000 196.967 > 109 110 Au 0.50000000000000 0.00000000000000 0.25000000000000 196.967 > 109 111 Au 0.83333333333333 0.00000000000000 0.25000000000000 196.967 > 109 112 Au 0.16666666666667 0.50000000000000 0.25000000000000 196.967 > 109 113 Au 0.50000000000000 0.50000000000000 0.25000000000000 196.967 > 109 114 Au 0.83333333333333 0.50000000000000 0.25000000000000 196.967 > 109 115 Au 0.16666666666667 0.00000000000000 0.75000000000000 196.967 > 109 116 Au 0.50000000000000 0.00000000000000 0.75000000000000 196.967 > 109 117 Au 0.83333333333333 0.00000000000000 0.75000000000000 196.967 > 109 118 Au 0.16666666666667 0.50000000000000 0.75000000000000 196.967 > 109 119 Au 0.50000000000000 0.50000000000000 0.75000000000000 196.967 > 109 120 Au 0.83333333333333 0.50000000000000 0.75000000000000 196.967 > 109 121 Au 0.00000000000000 0.25000000000000 0.00000000000000 196.967 > 97 122 Au 0.33333333333333 0.25000000000000 0.00000000000000 196.967 > 97 123 Au 0.66666666666667 0.25000000000000 0.00000000000000 196.967 > 97 124 Au 0.00000000000000 0.75000000000000 0.00000000000000 196.967 > 97 125 Au 0.33333333333333 0.75000000000000 0.00000000000000 196.967 > 97 126 Au 0.66666666666667 0.75000000000000 0.00000000000000 196.967 > 97 127 Au 0.00000000000000 0.25000000000000 0.50000000000000 196.967 > 97 128 Au 0.33333333333333 0.25000000000000 0.50000000000000 196.967 > 97 129 Au 0.66666666666667 0.25000000000000 0.50000000000000 196.967 > 97 130 Au 0.00000000000000 0.75000000000000 0.50000000000000 196.967 > 97 131 Au 0.33333333333333 0.75000000000000 0.50000000000000 196.967 > 97 132 Au 0.66666666666667 0.75000000000000 0.50000000000000 196.967 > 97 133 Au 0.00000000000000 0.25000000000000 0.25000000000000 196.967 > 109 134 Au 0.33333333333333 0.25000000000000 0.25000000000000 196.967 > 109 135 Au 0.66666666666667 0.25000000000000 0.25000000000000 196.967 > 109 136 Au 0.00000000000000 0.75000000000000 0.25000000000000 196.967 > 109 137 Au 0.33333333333333 0.75000000000000 0.25000000000000 196.967 > 109 138 Au 0.66666666666667 0.75000000000000 0.25000000000000 196.967 > 109 139 Au 0.00000000000000 0.25000000000000 0.75000000000000 196.967 > 109 140 Au 0.33333333333333 0.25000000000000 0.75000000000000 196.967 > 109 141 Au 0.66666666666667 0.25000000000000 0.75000000000000 196.967 > 109 142 Au 0.00000000000000 0.75000000000000 0.75000000000000 196.967 > 109 143 Au 0.33333333333333 0.75000000000000 0.75000000000000 196.967 > 109 144 Au 0.66666666666667 0.75000000000000 0.75000000000000 196.967 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6666366 0.0000000 0.0000000 0.0000000 4.5394297 0.0000000 0.0000000 0.0000000 6.2801237 -------------------------- Born effective charges -------------------------- 1 S -0.7229323 0.0000000 0.0000000 0.0000000 -1.5559543 0.0000000 0.0000000 0.0000000 -1.8145787 2 S -0.7229323 0.0000000 0.0000000 0.0000000 -1.5559543 0.0000000 0.0000000 0.0000000 -1.8145787 3 K 1.3308964 0.0000000 0.0000000 0.0000000 1.3384920 0.0000000 0.0000000 0.0000000 1.2024066 4 K 1.3308964 0.0000000 0.0000000 0.0000000 1.3384920 0.0000000 0.0000000 0.0000000 1.2024066 5 Au -0.6079641 0.0000000 0.0000000 0.0000000 0.2174623 0.6267374 0.0000000 1.1716930 0.6121721 6 Au -0.6079641 0.0000000 0.0000000 0.0000000 0.2174623 -0.6267374 0.0000000 -1.1716930 0.6121721 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:14:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:14:40]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 2 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.145231645000001 -3.932842345000001 0.000000000000000 b 3.145231645000001 3.932842345000001 0.000000000000000 c 0.000000000000000 0.000000000000000 6.557428410000000 Atomic positions (fractional): 1 S 0.29458988687516 0.70541011312484 0.25000000000000 32.065 2 S 0.70541011312484 0.29458988687516 0.75000000000000 32.065 3 K 0.87263670585273 0.12736329414727 0.25000000000000 39.098 4 K 0.12736329414727 0.87263670585273 0.75000000000000 39.098 5 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 6 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.871389870000005 0.000000000000000 0.000000000000000 b 0.000000000000000 15.731369380000004 0.000000000000000 c 0.000000000000000 0.000000000000000 13.114856820000000 Atomic positions (fractional): 1 S 0.16666666666667 0.10270505656242 0.12500000000000 32.065 > 1 2 S 0.50000000000000 0.10270505656242 0.12500000000000 32.065 > 1 3 S 0.83333333333333 0.10270505656242 0.12500000000000 32.065 > 1 4 S 0.16666666666667 0.60270505656242 0.12500000000000 32.065 > 1 5 S 0.50000000000000 0.60270505656242 0.12500000000000 32.065 > 1 6 S 0.83333333333333 0.60270505656242 0.12500000000000 32.065 > 1 7 S 0.16666666666667 0.10270505656242 0.62500000000000 32.065 > 1 8 S 0.50000000000000 0.10270505656242 0.62500000000000 32.065 > 1 9 S 0.83333333333333 0.10270505656242 0.62500000000000 32.065 > 1 10 S 0.16666666666667 0.60270505656242 0.62500000000000 32.065 > 1 11 S 0.50000000000000 0.60270505656242 0.62500000000000 32.065 > 1 12 S 0.83333333333333 0.60270505656242 0.62500000000000 32.065 > 1 13 S 0.16666666666667 0.39729494343758 0.37500000000000 32.065 > 13 14 S 0.50000000000000 0.39729494343758 0.37500000000000 32.065 > 13 15 S 0.83333333333333 0.39729494343758 0.37500000000000 32.065 > 13 16 S 0.16666666666667 0.89729494343758 0.37500000000000 32.065 > 13 17 S 0.50000000000000 0.89729494343758 0.37500000000000 32.065 > 13 18 S 0.83333333333333 0.89729494343758 0.37500000000000 32.065 > 13 19 S 0.16666666666667 0.39729494343758 0.87500000000000 32.065 > 13 20 S 0.50000000000000 0.39729494343758 0.87500000000000 32.065 > 13 21 S 0.83333333333333 0.39729494343758 0.87500000000000 32.065 > 13 22 S 0.16666666666667 0.89729494343758 0.87500000000000 32.065 > 13 23 S 0.50000000000000 0.89729494343758 0.87500000000000 32.065 > 13 24 S 0.83333333333333 0.89729494343758 0.87500000000000 32.065 > 13 25 S 0.00000000000000 0.35270505656242 0.12500000000000 32.065 > 1 26 S 0.33333333333333 0.35270505656242 0.12500000000000 32.065 > 1 27 S 0.66666666666667 0.35270505656242 0.12500000000000 32.065 > 1 28 S 0.00000000000000 0.85270505656242 0.12500000000000 32.065 > 1 29 S 0.33333333333333 0.85270505656242 0.12500000000000 32.065 > 1 30 S 0.66666666666667 0.85270505656242 0.12500000000000 32.065 > 1 31 S 0.00000000000000 0.35270505656242 0.62500000000000 32.065 > 1 32 S 0.33333333333333 0.35270505656242 0.62500000000000 32.065 > 1 33 S 0.66666666666667 0.35270505656242 0.62500000000000 32.065 > 1 34 S 0.00000000000000 0.85270505656242 0.62500000000000 32.065 > 1 35 S 0.33333333333333 0.85270505656242 0.62500000000000 32.065 > 1 36 S 0.66666666666667 0.85270505656242 0.62500000000000 32.065 > 1 37 S 0.00000000000000 0.14729494343758 0.37500000000000 32.065 > 13 38 S 0.33333333333333 0.14729494343758 0.37500000000000 32.065 > 13 39 S 0.66666666666667 0.14729494343758 0.37500000000000 32.065 > 13 40 S 0.00000000000000 0.64729494343758 0.37500000000000 32.065 > 13 41 S 0.33333333333333 0.64729494343758 0.37500000000000 32.065 > 13 42 S 0.66666666666667 0.64729494343758 0.37500000000000 32.065 > 13 43 S 0.00000000000000 0.14729494343758 0.87500000000000 32.065 > 13 44 S 0.33333333333333 0.14729494343758 0.87500000000000 32.065 > 13 45 S 0.66666666666667 0.14729494343758 0.87500000000000 32.065 > 13 46 S 0.00000000000000 0.64729494343758 0.87500000000000 32.065 > 13 47 S 0.33333333333333 0.64729494343758 0.87500000000000 32.065 > 13 48 S 0.66666666666667 0.64729494343758 0.87500000000000 32.065 > 13 49 K 0.16666666666667 0.31368164707363 0.12500000000000 39.098 > 49 50 K 0.50000000000000 0.31368164707363 0.12500000000000 39.098 > 49 51 K 0.83333333333333 0.31368164707363 0.12500000000000 39.098 > 49 52 K 0.16666666666667 0.81368164707363 0.12500000000000 39.098 > 49 53 K 0.50000000000000 0.81368164707363 0.12500000000000 39.098 > 49 54 K 0.83333333333333 0.81368164707363 0.12500000000000 39.098 > 49 55 K 0.16666666666667 0.31368164707363 0.62500000000000 39.098 > 49 56 K 0.50000000000000 0.31368164707363 0.62500000000000 39.098 > 49 57 K 0.83333333333333 0.31368164707363 0.62500000000000 39.098 > 49 58 K 0.16666666666667 0.81368164707363 0.62500000000000 39.098 > 49 59 K 0.50000000000000 0.81368164707363 0.62500000000000 39.098 > 49 60 K 0.83333333333333 0.81368164707363 0.62500000000000 39.098 > 49 61 K 0.16666666666667 0.18631835292637 0.37500000000000 39.098 > 61 62 K 0.50000000000000 0.18631835292637 0.37500000000000 39.098 > 61 63 K 0.83333333333333 0.18631835292637 0.37500000000000 39.098 > 61 64 K 0.16666666666667 0.68631835292637 0.37500000000000 39.098 > 61 65 K 0.50000000000000 0.68631835292637 0.37500000000000 39.098 > 61 66 K 0.83333333333333 0.68631835292637 0.37500000000000 39.098 > 61 67 K 0.16666666666667 0.18631835292637 0.87500000000000 39.098 > 61 68 K 0.50000000000000 0.18631835292637 0.87500000000000 39.098 > 61 69 K 0.83333333333333 0.18631835292637 0.87500000000000 39.098 > 61 70 K 0.16666666666667 0.68631835292637 0.87500000000000 39.098 > 61 71 K 0.50000000000000 0.68631835292637 0.87500000000000 39.098 > 61 72 K 0.83333333333333 0.68631835292637 0.87500000000000 39.098 > 61 73 K 0.00000000000000 0.06368164707363 0.12500000000000 39.098 > 49 74 K 0.33333333333333 0.06368164707363 0.12500000000000 39.098 > 49 75 K 0.66666666666667 0.06368164707363 0.12500000000000 39.098 > 49 76 K 0.00000000000000 0.56368164707363 0.12500000000000 39.098 > 49 77 K 0.33333333333333 0.56368164707363 0.12500000000000 39.098 > 49 78 K 0.66666666666667 0.56368164707363 0.12500000000000 39.098 > 49 79 K 0.00000000000000 0.06368164707363 0.62500000000000 39.098 > 49 80 K 0.33333333333333 0.06368164707363 0.62500000000000 39.098 > 49 81 K 0.66666666666667 0.06368164707363 0.62500000000000 39.098 > 49 82 K 0.00000000000000 0.56368164707363 0.62500000000000 39.098 > 49 83 K 0.33333333333333 0.56368164707363 0.62500000000000 39.098 > 49 84 K 0.66666666666667 0.56368164707363 0.62500000000000 39.098 > 49 85 K 0.00000000000000 0.43631835292637 0.37500000000000 39.098 > 61 86 K 0.33333333333333 0.43631835292637 0.37500000000000 39.098 > 61 87 K 0.66666666666667 0.43631835292637 0.37500000000000 39.098 > 61 88 K 0.00000000000000 0.93631835292637 0.37500000000000 39.098 > 61 89 K 0.33333333333333 0.93631835292637 0.37500000000000 39.098 > 61 90 K 0.66666666666667 0.93631835292637 0.37500000000000 39.098 > 61 91 K 0.00000000000000 0.43631835292637 0.87500000000000 39.098 > 61 92 K 0.33333333333333 0.43631835292637 0.87500000000000 39.098 > 61 93 K 0.66666666666667 0.43631835292637 0.87500000000000 39.098 > 61 94 K 0.00000000000000 0.93631835292637 0.87500000000000 39.098 > 61 95 K 0.33333333333333 0.93631835292637 0.87500000000000 39.098 > 61 96 K 0.66666666666667 0.93631835292637 0.87500000000000 39.098 > 61 97 Au 0.16666666666667 0.00000000000000 0.00000000000000 196.967 > 97 98 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 97 99 Au 0.83333333333333 0.00000000000000 0.00000000000000 196.967 > 97 100 Au 0.16666666666667 0.50000000000000 0.00000000000000 196.967 > 97 101 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 97 102 Au 0.83333333333333 0.50000000000000 0.00000000000000 196.967 > 97 103 Au 0.16666666666667 0.00000000000000 0.50000000000000 196.967 > 97 104 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 > 97 105 Au 0.83333333333333 0.00000000000000 0.50000000000000 196.967 > 97 106 Au 0.16666666666667 0.50000000000000 0.50000000000000 196.967 > 97 107 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 > 97 108 Au 0.83333333333333 0.50000000000000 0.50000000000000 196.967 > 97 109 Au 0.16666666666667 0.00000000000000 0.25000000000000 196.967 > 109 110 Au 0.50000000000000 0.00000000000000 0.25000000000000 196.967 > 109 111 Au 0.83333333333333 0.00000000000000 0.25000000000000 196.967 > 109 112 Au 0.16666666666667 0.50000000000000 0.25000000000000 196.967 > 109 113 Au 0.50000000000000 0.50000000000000 0.25000000000000 196.967 > 109 114 Au 0.83333333333333 0.50000000000000 0.25000000000000 196.967 > 109 115 Au 0.16666666666667 0.00000000000000 0.75000000000000 196.967 > 109 116 Au 0.50000000000000 0.00000000000000 0.75000000000000 196.967 > 109 117 Au 0.83333333333333 0.00000000000000 0.75000000000000 196.967 > 109 118 Au 0.16666666666667 0.50000000000000 0.75000000000000 196.967 > 109 119 Au 0.50000000000000 0.50000000000000 0.75000000000000 196.967 > 109 120 Au 0.83333333333333 0.50000000000000 0.75000000000000 196.967 > 109 121 Au 0.00000000000000 0.25000000000000 0.00000000000000 196.967 > 97 122 Au 0.33333333333333 0.25000000000000 0.00000000000000 196.967 > 97 123 Au 0.66666666666667 0.25000000000000 0.00000000000000 196.967 > 97 124 Au 0.00000000000000 0.75000000000000 0.00000000000000 196.967 > 97 125 Au 0.33333333333333 0.75000000000000 0.00000000000000 196.967 > 97 126 Au 0.66666666666667 0.75000000000000 0.00000000000000 196.967 > 97 127 Au 0.00000000000000 0.25000000000000 0.50000000000000 196.967 > 97 128 Au 0.33333333333333 0.25000000000000 0.50000000000000 196.967 > 97 129 Au 0.66666666666667 0.25000000000000 0.50000000000000 196.967 > 97 130 Au 0.00000000000000 0.75000000000000 0.50000000000000 196.967 > 97 131 Au 0.33333333333333 0.75000000000000 0.50000000000000 196.967 > 97 132 Au 0.66666666666667 0.75000000000000 0.50000000000000 196.967 > 97 133 Au 0.00000000000000 0.25000000000000 0.25000000000000 196.967 > 109 134 Au 0.33333333333333 0.25000000000000 0.25000000000000 196.967 > 109 135 Au 0.66666666666667 0.25000000000000 0.25000000000000 196.967 > 109 136 Au 0.00000000000000 0.75000000000000 0.25000000000000 196.967 > 109 137 Au 0.33333333333333 0.75000000000000 0.25000000000000 196.967 > 109 138 Au 0.66666666666667 0.75000000000000 0.25000000000000 196.967 > 109 139 Au 0.00000000000000 0.25000000000000 0.75000000000000 196.967 > 109 140 Au 0.33333333333333 0.25000000000000 0.75000000000000 196.967 > 109 141 Au 0.66666666666667 0.25000000000000 0.75000000000000 196.967 > 109 142 Au 0.00000000000000 0.75000000000000 0.75000000000000 196.967 > 109 143 Au 0.33333333333333 0.75000000000000 0.75000000000000 196.967 > 109 144 Au 0.66666666666667 0.75000000000000 0.75000000000000 196.967 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.6666366 0.0000000 0.0000000 0.0000000 4.5394297 0.0000000 0.0000000 0.0000000 6.2801237 -------------------------- Born effective charges -------------------------- 1 S -0.7229323 0.0000000 0.0000000 0.0000000 -1.5559543 0.0000000 0.0000000 0.0000000 -1.8145787 2 S -0.7229323 0.0000000 0.0000000 0.0000000 -1.5559543 0.0000000 0.0000000 0.0000000 -1.8145787 3 K 1.3308964 0.0000000 0.0000000 0.0000000 1.3384920 0.0000000 0.0000000 0.0000000 1.2024066 4 K 1.3308964 0.0000000 0.0000000 0.0000000 1.3384920 0.0000000 0.0000000 0.0000000 1.2024066 5 Au -0.6079641 0.0000000 0.0000000 0.0000000 0.2174623 0.6267374 0.0000000 1.1716930 0.6121721 6 Au -0.6079641 0.0000000 0.0000000 0.0000000 0.2174623 -0.6267374 0.0000000 -1.1716930 0.6121721 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- 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 ... [ 10 10 8 ] 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: 0.76, Number of G-points: 293, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/155) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 155 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 1.203 ( 0.000 0.000 0.000) 0.000 1.436 ( 0.000 0.000 0.000) 0.000 1.547 ( 0.000 0.000 0.000) 0.000 2.316 ( 0.000 0.000 0.000) 0.000 2.449 ( 0.000 0.000 0.000) 0.000 2.806 ( 0.000 0.000 0.000) 0.000 3.033 ( 0.000 0.000 0.000) 0.000 3.258 ( 0.000 0.000 0.000) 0.000 3.299 ( 0.000 0.000 0.000) 0.000 4.789 ( 0.000 0.000 0.000) 0.000 5.477 ( 0.000 0.000 0.000) 0.000 9.826 ( 0.000 0.000 0.000) 0.000 9.830 ( 0.000 0.000 0.000) 0.000 9.835 ( 0.000 0.000 0.000) 0.000 9.966 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/155) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.245 ( 6.121 -11.033 0.000) 12.617 0.352 ( 4.704 -20.854 0.000) 21.378 0.482 ( 25.252 -4.593 0.000) 25.667 1.403 ( 23.984 0.891 0.000) 24.001 1.455 ( 0.195 -2.656 0.000) 2.663 1.545 ( -0.191 -0.002 0.000) 0.191 2.294 ( 0.242 3.859 0.000) 3.867 2.449 ( -1.178 1.269 0.000) 1.731 2.945 ( 10.980 9.464 0.000) 14.496 3.030 ( -1.073 -0.991 0.000) 1.461 3.332 ( 1.169 -3.069 0.000) 3.284 3.650 ( -16.457 -21.148 0.000) 26.797 4.740 ( -6.155 -0.075 0.000) 6.155 5.799 ( 12.279 23.295 0.000) 26.333 9.796 ( -0.050 2.538 0.000) 2.538 9.834 ( 0.272 -0.328 0.000) 0.426 9.865 ( 0.076 -2.493 0.000) 2.494 10.170 ( -13.272 -16.212 0.000) 20.952 ======================= Grid point 2 (3/155) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( 5.254 -9.472 0.000) 10.831 0.668 ( 3.768 -17.892 0.000) 18.284 0.898 ( 19.246 -4.404 0.000) 19.744 1.506 ( 0.070 -4.465 0.000) 4.466 1.544 ( -0.153 -0.626 0.000) 0.645 1.869 ( 33.920 0.780 0.000) 33.929 2.228 ( 0.292 7.069 0.000) 7.075 2.402 ( -0.628 3.586 0.000) 3.641 3.024 ( -1.713 -1.499 0.000) 2.276 3.030 ( 9.003 2.633 0.000) 9.380 3.386 ( -1.265 -4.521 0.000) 4.695 3.699 ( 2.755 -5.312 0.000) 5.984 4.595 ( -12.227 -0.049 0.000) 12.228 5.658 ( -2.720 10.311 0.000) 10.664 9.765 ( -0.032 2.161 0.000) 2.161 9.848 ( 0.665 -0.623 0.000) 0.911 9.895 ( 0.043 -2.048 0.000) 2.049 10.158 ( -6.243 -6.243 0.000) 8.829 ======================= Grid point 3 (4/155) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( 3.854 -6.887 0.000) 7.892 0.918 ( 2.639 -12.967 0.000) 13.233 1.193 ( 11.478 -3.474 0.000) 11.993 1.528 ( -0.428 -0.290 0.000) 0.517 1.599 ( 0.270 -6.924 0.000) 6.929 2.127 ( 0.150 9.186 0.000) 9.187 2.345 ( -0.619 3.419 0.000) 3.475 2.415 ( 34.515 0.332 0.000) 34.517 3.015 ( -1.691 -1.379 0.000) 2.182 3.140 ( 6.905 0.805 0.000) 6.952 3.407 ( -2.384 -4.021 0.000) 4.674 3.890 ( 15.177 -1.780 0.000) 15.281 4.354 ( -17.928 0.075 0.000) 17.928 5.460 ( -9.703 4.989 0.000) 10.911 9.740 ( -0.028 1.573 0.000) 1.573 9.871 ( 1.021 -0.847 0.000) 1.327 9.918 ( 0.001 -1.410 0.000) 1.410 10.129 ( -4.063 -2.156 0.000) 4.600 ======================= Grid point 4 (5/155) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 2.034 -3.573 0.000) 4.111 1.075 ( 1.393 -6.617 0.000) 6.762 1.355 ( 4.873 -2.000 0.000) 5.268 1.523 ( -0.258 -0.003 0.000) 0.258 1.702 ( 0.184 -8.367 0.000) 8.369 2.006 ( -0.027 9.552 0.000) 9.552 2.301 ( -0.460 2.026 0.000) 2.078 2.911 ( 25.145 -0.129 0.000) 25.145 3.007 ( -1.037 -0.796 0.000) 1.307 3.235 ( 8.211 0.756 0.000) 8.246 3.424 ( -0.585 -2.496 0.000) 2.563 4.031 ( -21.799 0.282 0.000) 21.801 4.184 ( 16.844 -1.609 0.000) 16.921 5.237 ( -11.688 2.231 0.000) 11.899 9.725 ( -0.021 0.831 0.000) 0.832 9.899 ( 1.023 -0.811 0.000) 1.305 9.931 ( -0.015 -0.705 0.000) 0.705 10.090 ( -2.510 -0.212 0.000) 2.519 ======================= Grid point 5 (6/155) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( 0.000 0.000 0.000) 0.000 1.128 ( 0.000 -0.000 0.000) 0.000 1.406 ( 0.000 -0.000 0.000) 0.000 1.521 ( 0.000 -0.000 0.000) 0.000 1.782 ( 0.000 -0.000 0.000) 0.000 1.920 ( 0.000 0.000 0.000) 0.000 2.283 ( 0.000 -0.000 0.000) 0.000 3.003 ( 0.000 -0.000 0.000) 0.000 3.096 ( -0.000 -0.000 0.000) 0.000 3.379 ( -0.000 -0.000 0.000) 0.000 3.465 ( -0.000 -0.000 0.000) 0.000 3.759 ( 0.000 -0.000 0.000) 0.000 4.360 ( 0.000 -0.000 0.000) 0.000 5.103 ( 0.000 -0.000 0.000) 0.000 9.719 ( 0.000 -0.000 0.000) 0.000 9.915 ( 0.000 -0.000 0.000) 0.000 9.936 ( 0.000 -0.000 0.000) 0.000 10.068 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 12 (7/155) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.294 ( 8.704 -0.000 0.000) 8.704 0.310 ( 9.251 -0.000 0.000) 9.251 0.852 ( 21.707 -0.000 0.000) 21.707 1.443 ( 0.356 -0.000 0.000) 0.356 1.541 ( -0.329 0.000 0.000) 0.329 1.878 ( 33.281 -0.000 0.000) 33.281 2.325 ( 0.511 -0.000 0.000) 0.511 2.449 ( 0.086 -0.000 0.000) 0.086 2.999 ( -1.957 0.000 0.000) 1.957 3.165 ( 1.240 -0.000 0.000) 1.240 3.268 ( 0.573 -0.000 0.000) 0.573 3.532 ( 13.760 -0.000 0.000) 13.760 4.593 ( -12.198 0.000 0.000) 12.198 5.896 ( -13.236 0.000 0.000) 13.236 9.807 ( -1.206 0.000 0.000) 1.206 9.844 ( 0.893 -0.000 0.000) 0.893 9.855 ( 1.219 -0.000 0.000) 1.219 9.983 ( 0.980 -0.000 0.000) 0.980 ======================= Grid point 13 (8/155) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( 7.535 -4.574 0.000) 8.814 0.525 ( 6.009 -13.785 0.000) 15.038 1.145 ( 14.310 -0.674 0.000) 14.326 1.464 ( 0.310 -2.422 0.000) 2.442 1.536 ( -0.328 -0.088 0.000) 0.339 2.307 ( 0.574 4.167 0.000) 4.207 2.397 ( 18.615 0.380 0.000) 18.619 2.458 ( 15.342 2.246 0.000) 15.506 2.973 ( -2.245 -1.332 0.000) 2.610 3.176 ( 4.481 1.947 0.000) 4.886 3.303 ( -0.720 -3.289 0.000) 3.367 3.808 ( 16.143 -3.373 0.000) 16.491 4.355 ( -17.696 -0.009 0.000) 17.696 5.610 ( -15.835 5.076 0.000) 16.628 9.777 ( -1.285 1.024 0.000) 1.643 9.861 ( 1.324 0.060 0.000) 1.325 9.884 ( 1.218 -0.977 0.000) 1.562 10.031 ( -0.434 -4.176 0.000) 4.198 ======================= Grid point 14 (9/155) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( 5.415 -4.685 0.000) 7.160 0.789 ( 4.053 -14.339 0.000) 14.901 1.321 ( 7.166 -0.357 0.000) 7.175 1.508 ( 0.079 -2.949 0.000) 2.950 1.539 ( -0.121 -1.960 0.000) 1.964 2.239 ( 0.363 7.628 0.000) 7.637 2.383 ( -0.358 3.741 0.000) 3.758 2.917 ( 25.767 0.787 0.000) 25.779 2.964 ( -1.767 -2.217 0.000) 2.835 3.251 ( 6.774 0.007 0.000) 6.774 3.339 ( 0.852 -3.272 0.000) 3.381 4.034 ( -19.873 0.031 0.000) 19.873 4.111 ( 13.183 -3.526 0.000) 13.647 5.306 ( -15.018 2.858 0.000) 15.288 9.745 ( -1.281 0.680 0.000) 1.450 9.885 ( 1.564 -0.203 0.000) 1.577 9.913 ( 1.109 -0.616 0.000) 1.268 10.059 ( -1.015 -2.098 0.000) 2.331 ======================= Grid point 15 (10/155) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( 3.267 -2.622 0.000) 4.189 1.004 ( 3.001 -10.151 0.000) 10.585 1.388 ( 1.146 -0.145 0.000) 1.155 1.521 ( 0.040 -0.112 0.000) 0.119 1.604 ( 0.064 -7.089 0.000) 7.089 2.130 ( 0.067 9.684 0.000) 9.685 2.331 ( -0.134 3.443 0.000) 3.446 2.972 ( -0.764 -2.279 0.000) 2.404 3.101 ( -0.546 0.532 0.000) 0.763 3.369 ( 1.884 -1.393 0.000) 2.342 3.439 ( 0.569 -1.234 0.000) 1.359 3.768 ( -0.546 0.705 0.000) 0.892 4.297 ( -0.901 -4.557 0.000) 4.645 5.118 ( -2.990 0.960 0.000) 3.140 9.720 ( -1.218 0.062 0.000) 1.220 9.912 ( 1.310 -0.124 0.000) 1.316 9.935 ( 0.993 -0.069 0.000) 0.996 10.061 ( -0.345 -0.596 0.000) 0.689 ======================= Grid point 16 (11/155) ======================= q-point: (-0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 1.199 0.512 0.000) 1.304 1.129 ( 1.937 -2.779 0.000) 3.387 1.369 ( -4.025 -0.643 0.000) 4.076 1.523 ( 0.258 0.025 0.000) 0.259 1.706 ( 0.100 -8.409 0.000) 8.410 2.003 ( -0.136 9.757 0.000) 9.757 2.298 ( 0.309 1.839 0.000) 1.865 2.906 ( -25.509 -0.709 0.000) 25.518 2.995 ( 0.331 -1.727 0.000) 1.758 3.239 ( -7.980 1.561 0.000) 8.131 3.447 ( 1.824 -0.786 0.000) 1.987 4.021 ( 20.106 -0.381 0.000) 20.110 4.170 ( -17.258 -2.921 0.000) 17.503 5.198 ( 10.145 -0.886 0.000) 10.184 9.705 ( -1.065 -0.645 0.000) 1.245 9.920 ( 0.085 0.759 0.000) 0.763 9.947 ( 0.876 0.490 0.000) 1.004 10.079 ( 1.830 -0.772 0.000) 1.986 ======================= Grid point 17 (12/155) ======================= q-point: (-0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( -0.574 4.010 0.000) 4.051 1.118 ( -2.868 4.133 0.000) 5.031 1.282 ( -6.344 1.105 0.000) 6.440 1.529 ( 0.425 -0.010 0.000) 0.425 1.780 ( -0.075 0.881 0.000) 0.885 1.918 ( -0.078 -0.738 0.000) 0.743 2.290 ( -1.675 -0.486 0.000) 1.744 2.412 ( -33.077 -0.090 0.000) 33.077 3.024 ( 1.112 -0.861 0.000) 1.406 3.130 ( -6.242 0.301 0.000) 6.250 3.478 ( 2.517 1.303 0.000) 2.835 3.882 ( -18.272 -2.331 0.000) 18.420 4.350 ( 17.773 -0.238 0.000) 17.774 5.377 ( 8.812 -1.840 0.000) 9.002 9.703 ( -0.837 -1.327 0.000) 1.569 9.900 ( -0.585 1.380 0.000) 1.498 9.950 ( 0.727 1.045 0.000) 1.273 10.137 ( 3.683 -1.070 0.000) 3.836 ======================= Grid point 18 (13/155) ======================= q-point: (-0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( -1.777 7.592 0.000) 7.797 0.923 ( -14.165 4.813 0.000) 14.961 1.138 ( -3.229 9.916 0.000) 10.429 1.536 ( 0.464 -0.016 0.000) 0.464 1.695 ( -0.266 8.480 0.000) 8.484 1.841 ( -35.401 -1.252 0.000) 35.423 2.006 ( -0.024 -9.341 0.000) 9.341 2.320 ( 0.460 -1.808 0.000) 1.866 3.009 ( -8.591 0.010 0.000) 8.591 3.049 ( 1.313 0.086 0.000) 1.316 3.485 ( 0.736 2.803 0.000) 2.899 3.711 ( -5.662 -3.051 0.000) 6.432 4.592 ( 12.085 -0.264 0.000) 12.087 5.504 ( 3.226 -2.690 0.000) 4.200 9.712 ( -0.561 -1.900 0.000) 1.981 9.874 ( -0.449 1.356 0.000) 1.428 9.943 ( 0.510 1.601 0.000) 1.681 10.216 ( 4.773 -0.664 0.000) 4.819 ======================= Grid point 19 (14/155) ======================= q-point: (-0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( -1.939 10.958 0.000) 11.129 0.570 ( -20.655 5.514 0.000) 21.378 0.923 ( -1.385 18.082 0.000) 18.135 1.360 ( -25.583 -2.228 0.000) 25.680 1.543 ( 0.389 0.135 0.000) 0.411 1.588 ( -0.300 7.207 0.000) 7.213 2.123 ( -0.080 -8.843 0.000) 8.844 2.361 ( 0.299 -3.663 0.000) 3.675 2.880 ( -6.589 0.125 0.000) 6.590 3.061 ( 0.890 0.878 0.000) 1.250 3.430 ( -1.331 3.733 0.000) 3.963 3.776 ( 6.219 -4.102 0.000) 7.450 4.738 ( 5.913 -0.220 0.000) 5.917 5.539 ( -3.356 -2.627 0.000) 4.262 9.733 ( -0.262 -2.320 0.000) 2.335 9.853 ( -0.150 1.101 0.000) 1.111 9.925 ( 0.238 2.107 0.000) 2.121 10.305 ( 5.421 -0.543 0.000) 5.448 ======================= Grid point 20 (15/155) ======================= q-point: (-0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.237 ( -0.000 9.017 0.000) 9.017 0.369 ( -0.000 13.485 0.000) 13.485 0.645 ( -0.000 23.133 0.000) 23.133 1.170 ( 0.000 -2.383 0.000) 2.383 1.504 ( -0.000 5.244 0.000) 5.244 1.547 ( 0.000 -0.034 0.000) 0.034 2.223 ( 0.000 -6.856 0.000) 6.856 2.419 ( 0.000 -4.548 0.000) 4.548 2.816 ( -0.000 0.676 0.000) 0.676 3.054 ( -0.000 1.259 0.000) 1.259 3.366 ( -0.000 4.223 0.000) 4.223 3.937 ( 0.000 -6.454 0.000) 6.454 4.787 ( 0.000 -0.150 0.000) 0.150 5.488 ( -0.000 0.828 0.000) 0.828 9.762 ( 0.000 -2.571 0.000) 2.571 9.840 ( -0.000 0.776 0.000) 0.776 9.898 ( -0.000 2.461 0.000) 2.461 10.384 ( 0.000 -1.998 0.000) 1.998 ======================= Grid point 23 (16/155) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( 6.644 -0.000 0.000) 6.644 0.575 ( 7.201 -0.000 0.000) 7.201 1.321 ( 8.207 -0.000 0.000) 8.207 1.454 ( 0.261 -0.000 0.000) 0.261 1.531 ( -0.227 0.000 0.000) 0.227 2.346 ( 0.749 -0.000 0.000) 0.749 2.442 ( 0.049 -0.000 0.000) 0.049 2.927 ( -2.249 0.000 0.000) 2.249 2.935 ( 26.961 -0.000 0.000) 26.961 3.234 ( 2.997 -0.000 0.000) 2.997 3.304 ( 3.302 -0.000 0.000) 3.302 4.044 ( -20.645 0.000 0.000) 20.645 4.044 ( 13.876 -0.000 0.000) 13.876 5.350 ( -17.942 0.000 0.000) 17.942 9.754 ( -1.976 0.000 0.000) 1.976 9.885 ( 1.624 -0.000 0.000) 1.624 9.905 ( 1.763 -0.000 0.000) 1.763 10.019 ( 1.153 -0.000 0.000) 1.153 ======================= Grid point 24 (17/155) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 5.553 -2.071 0.000) 5.926 0.703 ( 4.915 -9.686 0.000) 10.862 1.403 ( 2.671 0.677 0.000) 2.756 1.472 ( 0.142 -2.302 0.000) 2.307 1.529 ( -0.063 -0.096 0.000) 0.115 2.327 ( 0.597 4.724 0.000) 4.761 2.423 ( -0.162 2.674 0.000) 2.679 2.908 ( -1.544 -2.003 0.000) 2.529 3.124 ( -3.207 0.930 0.000) 3.339 3.303 ( 3.311 -2.461 0.000) 4.125 3.436 ( 5.120 0.484 0.000) 5.143 3.789 ( -1.596 0.748 0.000) 1.762 4.173 ( -3.117 -3.772 0.000) 4.893 5.140 ( -5.158 0.560 0.000) 5.189 9.721 ( -1.998 0.039 0.000) 1.999 9.912 ( 1.810 0.107 0.000) 1.813 9.933 ( 1.634 -0.043 0.000) 1.635 10.041 ( 0.643 -0.703 0.000) 0.953 ======================= Grid point 25 (18/155) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( 3.612 -1.722 0.000) 4.002 0.914 ( 3.568 -11.965 0.000) 12.486 1.387 ( -2.855 1.706 0.000) 3.326 1.513 ( 0.264 -2.779 0.000) 2.792 1.536 ( -0.061 -2.158 0.000) 2.159 2.249 ( 0.239 8.325 0.000) 8.328 2.377 ( -0.202 3.660 0.000) 3.666 2.881 ( -26.191 -0.996 0.000) 26.210 2.927 ( -0.431 -3.212 0.000) 3.241 3.321 ( -5.302 4.441 0.000) 6.916 3.394 ( 2.805 -2.735 0.000) 3.918 4.007 ( 3.238 -1.945 0.000) 3.777 4.052 ( -2.332 -4.455 0.000) 5.029 5.186 ( 8.878 -0.183 0.000) 8.880 9.693 ( -1.785 -0.337 0.000) 1.816 9.936 ( 1.371 0.478 0.000) 1.452 9.956 ( 1.365 0.226 0.000) 1.384 10.059 ( 0.846 -0.717 0.000) 1.109 ======================= Grid point 26 (19/155) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 1.781 0.428 0.000) 1.832 1.101 ( 2.850 -8.498 0.000) 8.963 1.268 ( -9.166 1.710 0.000) 9.325 1.528 ( 0.357 -0.061 0.000) 0.362 1.605 ( 0.033 -7.359 0.000) 7.359 2.131 ( -0.042 10.161 0.000) 10.161 2.307 ( -11.764 0.978 0.000) 11.805 2.418 ( -23.146 1.089 0.000) 23.171 2.970 ( 0.505 -3.217 0.000) 3.256 3.182 ( -5.936 4.097 0.000) 7.212 3.470 ( 2.755 -1.743 0.000) 3.260 3.775 ( -19.911 -6.061 0.000) 20.813 4.344 ( 17.600 -0.223 0.000) 17.602 5.349 ( 9.374 -0.636 0.000) 9.395 9.675 ( -1.417 -0.860 0.000) 1.658 9.936 ( 0.201 1.383 0.000) 1.398 9.970 ( 1.074 0.565 0.000) 1.214 10.098 ( 2.224 -1.689 0.000) 2.793 ======================= Grid point 27 (20/155) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( 0.355 3.433 0.000) 3.451 1.031 ( -14.425 3.870 0.000) 14.935 1.224 ( 0.794 -3.639 0.000) 3.725 1.535 ( 0.371 -0.068 0.000) 0.377 1.709 ( 0.073 -8.417 0.000) 8.417 1.809 ( -36.148 -1.195 0.000) 36.168 1.998 ( -0.157 9.933 0.000) 9.934 2.326 ( 0.479 2.090 0.000) 2.144 3.019 ( 0.906 -2.471 0.000) 2.632 3.025 ( -8.669 1.627 0.000) 8.820 3.515 ( -0.250 -0.488 0.000) 0.548 3.603 ( -8.307 -4.792 0.000) 9.591 4.584 ( 12.045 -0.306 0.000) 12.049 5.474 ( 5.305 -0.300 0.000) 5.314 9.670 ( -0.950 -1.389 0.000) 1.683 9.914 ( -0.260 1.763 0.000) 1.782 9.975 ( 0.755 0.944 0.000) 1.209 10.168 ( 2.942 -2.584 0.000) 3.916 ======================= Grid point 28 (21/155) ======================= q-point: (-0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( -17.133 5.253 0.000) 17.920 0.771 ( -0.369 6.600 0.000) 6.610 1.224 ( -0.908 4.320 0.000) 4.415 1.307 ( -25.955 -1.388 0.000) 25.992 1.541 ( 0.262 -0.113 0.000) 0.285 1.778 ( -0.067 1.701 0.000) 1.703 1.916 ( -0.045 -1.332 0.000) 1.333 2.317 ( 0.319 0.422 0.000) 0.529 2.890 ( -6.066 0.439 0.000) 6.082 3.057 ( 0.689 -1.361 0.000) 1.526 3.479 ( -2.605 -0.589 0.000) 2.671 3.633 ( 1.348 -4.976 0.000) 5.155 4.731 ( 5.964 -0.293 0.000) 5.971 5.524 ( 1.265 0.475 0.000) 1.351 9.680 ( -0.451 -1.832 0.000) 1.887 9.888 ( -0.153 1.638 0.000) 1.645 9.970 ( 0.384 1.371 0.000) 1.424 10.249 ( 2.443 -3.141 0.000) 3.979 ======================= Grid point 29 (22/155) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.451 ( -0.000 7.699 0.000) 7.699 0.664 ( -0.000 9.418 0.000) 9.418 1.097 ( 0.000 -3.065 0.000) 3.065 1.117 ( -0.000 12.806 0.000) 12.806 1.545 ( 0.000 -0.102 0.000) 0.102 1.689 ( -0.000 8.627 0.000) 8.627 2.005 ( 0.000 -9.241 0.000) 9.241 2.328 ( 0.000 -1.755 0.000) 1.755 2.833 ( -0.000 0.575 0.000) 0.575 3.073 ( 0.000 -0.164 0.000) 0.164 3.454 ( -0.000 1.713 0.000) 1.713 3.736 ( 0.000 -8.035 0.000) 8.035 4.782 ( 0.000 -0.236 0.000) 0.236 5.516 ( -0.000 1.270 0.000) 1.270 9.702 ( 0.000 -2.152 0.000) 2.152 9.868 ( -0.000 1.380 0.000) 1.380 9.952 ( -0.000 1.800 0.000) 1.800 10.314 ( 0.000 -3.341 0.000) 3.341 ======================= Grid point 34 (23/155) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( 4.230 -0.000 0.000) 4.230 0.762 ( 4.539 -0.000 0.000) 4.539 1.414 ( -2.111 0.000 0.000) 2.111 1.458 ( 0.055 -0.000 0.000) 0.055 1.529 ( 0.096 -0.000 0.000) 0.096 2.369 ( 0.661 -0.000 0.000) 0.661 2.435 ( -0.824 0.000 0.000) 0.824 2.867 ( -26.466 0.000 0.000) 26.466 2.873 ( -0.974 0.000 0.000) 0.974 3.345 ( 3.812 -0.000 0.000) 3.812 3.406 ( -2.788 0.000 0.000) 2.788 3.922 ( -22.182 0.000 0.000) 22.182 4.027 ( 20.940 -0.000 0.000) 20.940 5.184 ( 8.272 -0.000 0.000) 8.272 9.689 ( -2.039 0.000 0.000) 2.039 9.943 ( 1.888 -0.000 0.000) 1.888 9.959 ( 1.521 -0.000 0.000) 1.521 10.048 ( 0.595 -0.000 0.000) 0.595 ======================= Grid point 35 (24/155) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( 3.024 -7.543 0.000) 8.127 0.830 ( 3.061 -1.888 0.000) 3.596 1.326 ( -8.076 1.572 0.000) 8.227 1.474 ( 0.043 -2.416 0.000) 2.416 1.531 ( 0.157 -0.032 0.000) 0.161 2.311 ( -26.131 -0.313 0.000) 26.133 2.343 ( 0.403 5.341 0.000) 5.356 2.471 ( -8.771 2.021 0.000) 9.001 2.883 ( -0.138 -2.766 0.000) 2.769 3.329 ( -4.538 6.639 0.000) 8.042 3.417 ( 3.373 -1.668 0.000) 3.763 3.590 ( -21.223 -7.489 0.000) 22.506 4.340 ( 17.599 -0.061 0.000) 17.599 5.338 ( 9.671 -0.203 0.000) 9.673 9.660 ( -1.728 -0.297 0.000) 1.754 9.966 ( 1.397 0.814 0.000) 1.617 9.979 ( 1.194 0.169 0.000) 1.206 10.062 ( 0.646 -0.953 0.000) 1.152 ======================= Grid point 36 (25/155) ======================= q-point: (-0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( 1.617 -0.089 0.000) 1.620 0.999 ( 0.872 -11.156 0.000) 11.190 1.121 ( -13.130 2.478 0.000) 13.362 1.522 ( 0.197 -4.316 0.000) 4.320 1.536 ( 0.057 -0.860 0.000) 0.862 1.783 ( -35.570 -0.826 0.000) 35.579 2.254 ( 0.099 8.904 0.000) 8.905 2.404 ( 0.065 3.349 0.000) 3.349 2.931 ( 0.448 -4.031 0.000) 4.056 3.095 ( -12.700 3.519 0.000) 13.179 3.459 ( -5.891 -3.885 0.000) 7.057 3.495 ( 1.075 -2.890 0.000) 3.084 4.578 ( 12.050 -0.152 0.000) 12.051 5.472 ( 6.522 -0.002 0.000) 6.522 9.643 ( -1.211 -0.741 0.000) 1.420 9.961 ( 0.292 1.899 0.000) 1.921 9.992 ( 0.823 0.391 0.000) 0.911 10.101 ( 1.431 -2.511 0.000) 2.890 ======================= Grid point 37 (26/155) ======================= q-point: (-0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( -14.990 3.560 0.000) 15.406 0.879 ( 0.503 2.004 0.000) 2.067 1.156 ( -2.640 -7.982 0.000) 8.407 1.280 ( -24.021 -1.289 0.000) 24.055 1.538 ( 0.182 -0.139 0.000) 0.229 1.606 ( 0.032 -7.535 0.000) 7.535 2.129 ( -0.038 10.482 0.000) 10.482 2.367 ( 0.340 3.002 0.000) 3.021 2.904 ( -7.460 0.657 0.000) 7.489 2.990 ( 0.468 -3.784 0.000) 3.813 3.423 ( -2.997 -2.227 0.000) 3.734 3.553 ( 1.424 -2.280 0.000) 2.688 4.725 ( 6.048 -0.217 0.000) 6.052 5.541 ( 2.738 0.672 0.000) 2.819 9.641 ( -0.597 -1.199 0.000) 1.339 9.936 ( -0.076 2.091 0.000) 2.092 9.995 ( 0.427 0.663 0.000) 0.788 10.163 ( 1.318 -3.461 0.000) 3.704 ======================= Grid point 38 (27/155) ======================= q-point: (-0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( -0.000 5.587 0.000) 5.587 0.841 ( -0.000 4.500 0.000) 4.500 1.028 ( 0.000 -2.184 0.000) 2.184 1.257 ( 0.000 -1.866 0.000) 1.866 1.542 ( 0.000 -0.161 0.000) 0.161 1.711 ( 0.000 -8.381 0.000) 8.381 1.995 ( -0.000 10.014 0.000) 10.014 2.337 ( -0.000 2.106 0.000) 2.106 2.842 ( -0.000 0.106 0.000) 0.106 3.036 ( 0.000 -2.744 0.000) 2.744 3.430 ( 0.000 -2.631 0.000) 2.631 3.597 ( 0.000 -2.917 0.000) 2.917 4.776 ( 0.000 -0.233 0.000) 0.233 5.548 ( -0.000 1.194 0.000) 1.194 9.654 ( 0.000 -1.579 0.000) 1.579 9.910 ( -0.000 1.883 0.000) 1.883 9.988 ( -0.000 1.007 0.000) 1.007 10.222 ( 0.000 -3.801 0.000) 3.801 ======================= Grid point 45 (28/155) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 2.334 -0.000 0.000) 2.334 0.865 ( 2.043 -0.000 0.000) 2.043 1.157 ( -14.354 0.000 0.000) 14.354 1.459 ( 0.018 -0.000 0.000) 0.018 1.534 ( 0.132 -0.000 0.000) 0.132 1.772 ( -35.010 0.000 0.000) 35.010 2.386 ( 0.367 -0.000 0.000) 0.367 2.455 ( -0.383 0.000 0.000) 0.383 2.863 ( 0.118 -0.000 0.000) 0.118 3.158 ( -19.809 0.000 0.000) 19.809 3.387 ( 0.157 -0.000 0.000) 0.157 3.457 ( 2.862 -0.000 0.000) 2.862 4.576 ( 12.037 -0.000 0.000) 12.037 5.472 ( 6.951 -0.000 0.000) 6.951 9.633 ( -1.308 0.000 0.000) 1.308 9.996 ( 1.322 -0.000 0.000) 1.322 9.997 ( 0.828 -0.000 0.000) 0.828 10.058 ( 0.062 -0.000 0.000) 0.062 ======================= Grid point 46 (29/155) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( -6.889 -1.145 0.000) 6.983 0.892 ( 0.929 -0.334 0.000) 0.987 0.926 ( -5.893 -5.157 0.000) 7.831 1.260 ( -27.487 -0.345 0.000) 27.489 1.475 ( 0.022 -2.507 0.000) 2.508 1.536 ( 0.078 -0.062 0.000) 0.099 2.352 ( 0.139 5.734 0.000) 5.735 2.439 ( 0.001 1.930 0.000) 1.930 2.888 ( 0.232 -3.236 0.000) 3.245 2.917 ( -9.680 0.286 0.000) 9.685 3.392 ( -0.369 -0.433 0.000) 0.569 3.502 ( 1.559 -1.346 0.000) 2.059 4.721 ( 6.064 -0.077 0.000) 6.064 5.553 ( 3.377 0.255 0.000) 3.387 9.620 ( -0.684 -0.423 0.000) 0.804 9.993 ( 0.339 2.266 0.000) 2.291 10.005 ( 0.422 0.179 0.000) 0.458 10.081 ( 0.427 -2.781 0.000) 2.813 ======================= Grid point 47 (30/155) ======================= q-point: (-0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( -0.000 2.949 0.000) 2.949 0.899 ( -0.000 0.444 0.000) 0.444 0.988 ( 0.000 -0.966 0.000) 0.966 1.076 ( 0.000 -10.038 0.000) 10.038 1.525 ( 0.000 -5.191 0.000) 5.191 1.538 ( 0.000 -0.129 0.000) 0.129 2.255 ( -0.000 9.132 0.000) 9.132 2.408 ( -0.000 2.896 0.000) 2.896 2.841 ( 0.000 -0.099 0.000) 0.099 2.941 ( 0.000 -4.335 0.000) 4.335 3.390 ( 0.000 -0.332 0.000) 0.332 3.537 ( 0.000 -2.068 0.000) 2.068 4.771 ( 0.000 -0.145 0.000) 0.145 5.573 ( -0.000 0.704 0.000) 0.704 9.623 ( 0.000 -0.854 0.000) 0.854 9.964 ( -0.000 2.407 0.000) 2.407 10.005 ( -0.000 0.389 0.000) 0.389 10.127 ( 0.000 -3.554 0.000) 3.554 ======================= Grid point 57 (31/155) ======================= q-point: (-0.50 0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 0.000 -0.000 0.000) 0.000 0.897 ( 0.000 -0.000 0.000) 0.000 0.910 ( 0.000 -0.000 0.000) 0.000 0.976 ( 0.000 -0.000 0.000) 0.000 1.460 ( 0.000 -0.000 0.000) 0.000 1.536 ( 0.000 -0.000 0.000) 0.000 2.392 ( 0.000 -0.000 0.000) 0.000 2.452 ( 0.000 -0.000 0.000) 0.000 2.840 ( 0.000 -0.000 0.000) 0.000 2.867 ( 0.000 -0.000 0.000) 0.000 3.391 ( 0.000 -0.000 0.000) 0.000 3.506 ( 0.000 -0.000 0.000) 0.000 4.769 ( 0.000 -0.000 0.000) 0.000 5.582 ( 0.000 -0.000 0.000) 0.000 9.612 ( 0.000 -0.000 0.000) 0.000 10.010 ( 0.000 -0.000 0.000) 0.000 10.019 ( 0.000 -0.000 0.000) 0.000 10.058 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 103 (32/155) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 124 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.198 ( 0.000 0.000 10.163) 10.163 0.300 ( 0.000 0.000 15.580) 15.580 0.334 ( 0.000 0.000 17.341) 17.341 1.114 ( 0.000 0.000 -7.201) 7.201 1.664 ( 0.000 0.000 10.159) 10.159 1.882 ( 0.000 0.000 -2.747) 2.747 2.384 ( 0.000 0.000 -6.592) 6.592 2.642 ( 0.000 0.000 -3.760) 3.760 2.776 ( 0.000 0.000 -3.152) 3.152 2.955 ( 0.000 0.000 -6.727) 6.727 3.308 ( 0.000 0.000 3.895) 3.895 3.322 ( 0.000 0.000 2.184) 2.184 4.813 ( 0.000 0.000 2.495) 2.495 5.448 ( 0.000 0.000 -2.951) 2.951 9.842 ( 0.000 0.000 1.190) 1.190 9.849 ( 0.000 0.000 2.198) 2.198 9.972 ( 0.000 0.000 0.688) 0.688 10.296 ( 0.000 0.000 -1.046) 1.046 ======================= Grid point 104 (33/155) ======================= q-point: ( 0.10 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.198 ( 6.973 2.677 7.065) 10.281 0.486 ( 17.630 -5.631 5.763) 19.384 0.599 ( 8.316 -14.591 11.936) 20.604 1.266 ( 16.244 0.778 -8.829) 18.504 1.710 ( 7.065 0.194 11.795) 13.750 1.733 ( -5.852 6.408 9.921) 13.181 2.307 ( -1.855 7.878 -2.278) 8.408 2.429 ( -4.592 1.131 -0.254) 4.736 2.906 ( 9.236 5.731 -3.983) 11.576 2.975 ( 1.742 0.105 -6.006) 6.254 3.343 ( 1.555 -2.520 0.968) 3.116 3.480 ( -3.704 -17.022 -7.664) 19.032 4.766 ( -5.882 -0.001 2.684) 6.466 5.551 ( 7.962 3.330 -12.067) 14.836 9.830 ( 0.178 2.381 1.459) 2.798 9.834 ( -0.502 1.104 1.654) 2.051 9.956 ( 0.222 1.127 3.424) 3.612 10.233 ( -9.126 -6.035 2.871) 11.312 ======================= Grid point 105 (34/155) ======================= q-point: ( 0.20 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.377 ( 6.760 -8.791 -3.938) 11.768 0.776 ( 5.096 -11.925 7.209) 14.837 0.935 ( 15.892 -5.422 3.938) 17.247 1.455 ( 6.380 0.511 -6.834) 9.363 1.635 ( -2.126 -1.156 8.809) 9.136 1.982 ( 26.842 0.218 9.763) 28.564 2.199 ( -0.284 7.079 -3.503) 7.904 2.363 ( -1.380 3.419 -3.062) 4.792 2.948 ( -0.108 -0.967 -5.905) 5.984 3.040 ( 8.783 2.450 -0.897) 9.162 3.397 ( -0.855 -3.898 0.961) 4.105 3.613 ( 4.322 -6.462 -7.052) 10.496 4.626 ( -11.750 0.041 3.200) 12.178 5.537 ( -2.242 4.857 -9.921) 11.271 9.790 ( -0.394 2.557 2.131) 3.352 9.826 ( 0.380 0.492 -0.501) 0.799 9.961 ( 0.242 -0.846 3.900) 3.998 10.184 ( -5.971 -4.418 2.018) 7.697 ======================= Grid point 106 (35/155) ======================= q-point: ( 0.30 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( 5.089 -8.308 -4.296) 10.648 0.963 ( 1.463 -9.435 3.871) 10.303 1.200 ( 10.920 -2.300 0.756) 11.185 1.499 ( 1.210 0.277 -2.989) 3.236 1.668 ( -0.302 -6.129 5.644) 8.337 2.101 ( 0.056 7.947 -3.036) 8.507 2.293 ( -1.005 3.862 -4.468) 5.990 2.474 ( 32.168 0.117 5.817) 32.690 2.951 ( -0.886 -1.244 -5.679) 5.881 3.155 ( 7.264 0.776 0.752) 7.344 3.414 ( -2.320 -3.532 0.710) 4.285 3.826 ( 15.032 -2.730 -6.178) 16.480 4.392 ( -17.283 0.228 3.964) 17.733 5.388 ( -9.241 3.196 -6.792) 11.906 9.757 ( -0.256 1.738 1.575) 2.359 9.831 ( 0.589 -0.054 -1.863) 1.955 9.979 ( 0.416 -1.038 3.749) 3.912 10.144 ( -4.046 -1.696 1.341) 4.587 ======================= Grid point 107 (36/155) ======================= q-point: ( 0.40 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( 2.970 -4.803 -2.052) 6.008 1.065 ( 0.069 -4.876 -0.594) 4.913 1.343 ( 4.926 -0.666 -0.861) 5.045 1.506 ( 0.215 0.123 -1.728) 1.746 1.763 ( 0.244 -8.419 4.174) 9.400 1.995 ( -0.084 8.627 -0.958) 8.680 2.236 ( -0.685 2.521 -5.767) 6.331 2.905 ( 9.999 -0.766 -2.876) 10.433 2.994 ( 13.465 -0.029 1.287) 13.527 3.253 ( 7.750 0.335 1.406) 7.884 3.427 ( -0.411 -2.214 0.372) 2.282 4.075 ( -18.882 -0.251 3.373) 19.183 4.127 ( 14.520 -1.270 -4.477) 15.248 5.185 ( -11.319 1.657 -5.183) 12.559 9.738 ( -0.121 0.890 1.236) 1.528 9.842 ( 0.466 -0.244 -2.816) 2.865 10.000 ( 0.722 -0.832 3.909) 4.061 10.100 ( -2.669 -0.038 1.053) 2.869 ======================= Grid point 108 (37/155) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( 0.000 0.000 -0.582) 0.582 1.095 ( 0.000 -0.000 -2.812) 2.812 1.384 ( 0.000 -0.000 -1.395) 1.395 1.506 ( 0.000 -0.000 -1.435) 1.435 1.871 ( 0.000 -0.000 7.181) 7.181 1.888 ( 0.000 0.000 -3.321) 3.321 2.213 ( 0.000 -0.000 -6.372) 6.372 2.934 ( 0.000 -0.000 -5.749) 5.749 3.138 ( -0.000 -0.000 3.027) 3.027 3.375 ( -0.000 -0.000 -0.476) 0.476 3.479 ( -0.000 -0.000 1.565) 1.565 3.824 ( 0.000 -0.000 6.557) 6.557 4.298 ( 0.000 -0.000 -6.149) 6.149 5.059 ( 0.000 -0.000 -4.522) 4.522 9.731 ( 0.000 -0.000 1.133) 1.133 9.848 ( 0.000 -0.000 -3.181) 3.181 10.015 ( 0.000 -0.000 4.484) 4.484 10.073 ( 0.000 -0.000 0.543) 0.543 ======================= Grid point 115 (38/155) ======================= q-point: ( 0.10 0.10 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.405 ( 5.445 -0.000 10.004) 11.389 0.427 ( 6.140 -0.000 10.405) 12.081 0.879 ( 20.516 -0.000 3.080) 20.746 1.462 ( 5.955 -0.000 -6.541) 8.846 1.650 ( -6.660 0.000 11.871) 13.611 1.984 ( 26.789 -0.000 9.289) 28.353 2.325 ( -2.459 0.000 0.236) 2.471 2.383 ( -0.005 0.000 -6.756) 6.756 2.928 ( -1.546 0.000 -6.358) 6.543 3.157 ( 4.794 -0.000 -1.776) 5.112 3.309 ( 0.094 -0.000 3.336) 3.337 3.442 ( 12.743 -0.000 -6.364) 14.244 4.625 ( -11.709 0.000 3.334) 12.174 5.631 ( -3.216 0.000 -17.660) 17.950 9.826 ( -1.356 0.000 1.927) 2.356 9.851 ( 0.412 -0.000 0.887) 0.978 9.990 ( 0.997 -0.000 0.714) 1.227 10.039 ( -5.712 0.000 10.749) 12.172 ======================= Grid point 116 (39/155) ======================= q-point: ( 0.20 0.10 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( 7.625 0.616 1.716) 7.840 0.657 ( 3.926 -12.806 8.758) 16.003 1.159 ( 13.542 -0.864 1.688) 13.674 1.506 ( 1.060 0.188 -2.747) 2.951 1.580 ( -2.587 -1.087 8.789) 9.226 2.273 ( -0.038 4.789 -3.489) 5.926 2.364 ( 1.280 1.051 -4.846) 5.121 2.483 ( 30.158 0.332 4.268) 30.460 2.911 ( -1.332 -1.277 -5.624) 5.919 3.194 ( 4.604 1.986 1.413) 5.210 3.329 ( -0.796 -2.429 2.217) 3.383 3.724 ( 16.662 -3.902 -7.837) 18.822 4.396 ( -17.032 0.059 4.214) 17.546 5.477 ( -11.924 2.784 -11.376) 16.714 9.795 ( -1.618 0.888 1.713) 2.518 9.847 ( 0.570 1.143 0.058) 1.279 9.968 ( 0.617 0.807 4.863) 4.968 10.054 ( -1.678 -4.699 2.801) 5.722 ======================= Grid point 117 (40/155) ======================= q-point: ( 0.30 0.10 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( 6.373 -4.696 -2.600) 8.332 0.857 ( 2.278 -10.690 5.119) 12.070 1.328 ( 6.787 -0.429 0.788) 6.846 1.510 ( 0.072 0.185 -1.426) 1.440 1.591 ( -0.702 -4.418 5.895) 7.400 2.200 ( 0.318 7.087 -4.245) 8.267 2.325 ( -0.812 3.521 -5.274) 6.393 2.870 ( 4.956 -1.840 -5.162) 7.388 2.994 ( 18.982 0.371 3.673) 19.338 3.262 ( 5.932 0.003 1.001) 6.016 3.355 ( 0.953 -2.651 1.491) 3.187 4.025 ( 9.070 -3.449 -5.796) 11.303 4.101 ( -14.584 -0.359 4.136) 15.164 5.234 ( -13.360 1.930 -6.900) 15.160 9.759 ( -1.446 0.725 1.403) 2.141 9.847 ( 0.804 0.632 -1.512) 1.825 9.984 ( 1.254 -0.326 4.199) 4.394 10.072 ( -1.417 -2.108 1.499) 2.950 ======================= Grid point 118 (41/155) ======================= q-point: ( 0.40 0.10 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( 4.038 -3.801 -2.067) 5.918 1.000 ( 1.524 -7.191 0.008) 7.351 1.389 ( 1.039 0.518 0.039) 1.162 1.508 ( -0.106 0.067 -1.388) 1.394 1.664 ( 0.034 -7.453 5.105) 9.034 2.104 ( 0.129 8.478 -2.948) 8.977 2.266 ( -0.525 3.632 -5.944) 6.985 2.904 ( -0.509 -2.236 -5.921) 6.349 3.145 ( -1.015 0.684 3.500) 3.707 3.366 ( 2.052 -1.164 -0.401) 2.393 3.459 ( 1.544 -0.963 2.090) 2.771 3.832 ( -1.028 0.578 6.387) 6.495 4.234 ( -0.668 -4.612 -6.134) 7.703 5.071 ( -2.355 0.741 -4.815) 5.411 9.732 ( -1.247 0.108 1.209) 1.740 9.854 ( 0.722 0.423 -2.753) 2.877 10.010 ( 1.340 -0.301 4.286) 4.500 10.069 ( -0.657 -0.497 0.834) 1.173 ======================= Grid point 119 (42/155) ======================= q-point: (-0.50 0.10 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( 1.061 0.284 -0.859) 1.394 1.092 ( 1.746 -3.000 -3.097) 4.652 1.355 ( -4.194 0.635 -0.902) 4.336 1.504 ( -0.367 -0.028 -1.884) 1.920 1.771 ( 0.255 -8.689 4.475) 9.777 1.991 ( -0.200 9.118 -0.868) 9.162 2.226 ( 0.131 1.834 -6.669) 6.918 2.905 ( -8.587 -0.866 -3.008) 9.140 2.978 ( -15.395 -1.327 1.546) 15.529 3.267 ( -7.645 1.823 2.272) 8.181 3.448 ( 1.569 -0.627 0.258) 1.709 4.068 ( 19.004 -0.559 4.887) 19.630 4.114 ( -16.147 -2.655 -5.654) 17.313 5.155 ( 10.202 -0.745 -4.428) 11.146 9.718 ( -1.013 -0.632 1.187) 1.684 9.855 ( 0.256 0.668 -3.346) 3.422 10.020 ( 0.059 0.637 4.069) 4.119 10.086 ( 2.025 -0.863 0.714) 2.314 ======================= Grid point 120 (43/155) ======================= q-point: (-0.40 0.10 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( -1.325 5.016 -2.061) 5.582 1.113 ( -0.678 2.758 -0.472) 2.880 1.246 ( -7.909 0.405 -2.600) 8.335 1.493 ( -1.560 -0.221 -3.446) 3.789 1.867 ( -0.292 6.912 5.255) 8.688 1.889 ( 0.114 -6.614 -1.323) 6.746 2.224 ( 0.416 -0.733 -6.279) 6.335 2.475 ( -32.426 0.005 6.410) 33.054 2.958 ( 0.389 -0.810 -5.664) 5.735 3.150 ( -6.791 0.609 1.092) 6.905 3.479 ( 2.578 1.228 0.087) 2.857 3.840 ( -17.267 -1.624 -4.225) 17.851 4.385 ( 17.407 -0.324 3.676) 17.794 5.332 ( 9.006 -1.352 -4.569) 10.189 9.717 ( -0.731 -1.387 1.320) 2.049 9.845 ( -0.207 0.900 -3.225) 3.355 10.008 ( 0.018 1.117 3.465) 3.641 10.145 ( 3.530 -1.142 0.771) 3.789 ======================= Grid point 121 (44/155) ======================= q-point: (-0.30 0.10 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( -2.579 9.455 -4.506) 10.786 0.941 ( -14.833 3.986 1.571) 15.439 1.136 ( -1.575 6.250 0.082) 6.446 1.438 ( -7.572 -0.727 -7.610) 10.760 1.755 ( -0.334 7.601 4.107) 8.646 1.969 ( -20.256 -1.968 7.710) 21.763 2.009 ( -6.346 -6.466 3.085) 9.570 2.261 ( 0.678 -3.050 -5.067) 5.953 2.960 ( -2.542 0.014 -4.886) 5.508 3.027 ( -6.120 0.155 -2.242) 6.520 3.487 ( 0.689 2.680 0.219) 2.776 3.668 ( -5.316 -1.291 -3.908) 6.723 4.622 ( 11.776 -0.260 3.104) 12.181 5.455 ( 3.811 -1.599 -4.813) 6.344 9.730 ( -0.427 -2.085 1.615) 2.672 9.830 ( -0.272 0.713 -2.601) 2.711 9.993 ( 0.164 1.374 3.302) 3.580 10.221 ( 4.301 -0.845 0.321) 4.395 ======================= Grid point 122 (45/155) ======================= q-point: (-0.20 0.10 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.451 ( -2.619 13.275 -6.600) 15.055 0.594 ( -20.107 4.675 2.397) 20.782 0.999 ( -0.545 12.999 6.080) 14.361 1.231 ( -17.856 -1.867 -8.735) 19.965 1.680 ( 0.225 3.301 6.946) 7.694 1.711 ( -7.007 0.374 12.079) 13.969 2.107 ( 0.227 -7.950 -2.320) 8.285 2.324 ( 0.703 -5.063 -2.584) 5.727 2.855 ( -6.836 0.121 -2.626) 7.324 2.999 ( 0.399 0.749 -6.190) 6.247 3.434 ( -1.319 3.575 0.327) 3.824 3.683 ( 3.745 0.160 -7.263) 8.173 4.764 ( 5.790 -0.166 2.685) 6.385 5.489 ( -1.461 -0.914 -4.591) 4.903 9.755 ( -0.170 -2.679 1.986) 3.339 9.821 ( -0.077 0.157 -1.520) 1.530 9.977 ( 0.098 1.552 3.390) 3.730 10.299 ( 4.293 -0.521 -0.699) 4.381 ======================= Grid point 123 (46/155) ======================= q-point: (-0.10 0.10 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.241 ( -0.000 14.611 -5.531) 15.623 0.299 ( -0.000 6.411 5.762) 8.620 0.796 ( -0.000 17.452 10.881) 20.566 1.086 ( 0.000 -2.078 -6.926) 7.231 1.664 ( 0.000 -0.003 10.327) 10.327 1.690 ( 0.000 -4.240 9.596) 10.491 2.213 ( 0.000 -8.357 -2.721) 8.789 2.407 ( 0.000 -6.442 0.073) 6.442 2.787 ( -0.000 0.753 -3.051) 3.142 2.990 ( -0.000 1.250 -6.483) 6.602 3.373 ( -0.000 3.914 0.691) 3.975 3.697 ( -0.000 6.343 -14.349) 15.688 4.811 ( 0.000 -0.117 2.542) 2.545 5.459 ( -0.000 0.803 -2.987) 3.093 9.791 ( 0.000 -3.096 2.072) 3.725 9.824 ( 0.000 -0.684 0.150) 0.700 9.959 ( -0.000 1.226 3.589) 3.793 10.349 ( -0.000 0.205 -2.734) 2.742 ======================= Grid point 126 (47/155) ======================= q-point: ( 0.20 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( 5.484 -0.000 4.732) 7.243 0.626 ( 5.854 -0.000 5.070) 7.744 1.321 ( 7.483 -0.000 0.692) 7.515 1.514 ( 0.083 -0.000 -1.655) 1.657 1.539 ( -1.398 0.000 7.012) 7.150 2.309 ( 0.401 -0.000 -3.425) 3.448 2.371 ( -0.244 0.000 -7.172) 7.176 2.837 ( 2.188 -0.000 -6.328) 6.696 3.005 ( 22.740 -0.000 4.519) 23.184 3.252 ( 2.898 -0.000 1.733) 3.376 3.326 ( 2.356 -0.000 1.963) 3.067 3.967 ( 14.479 -0.000 -7.496) 16.304 4.097 ( -19.825 0.000 5.405) 20.549 5.263 ( -15.024 0.000 -8.108) 17.072 9.769 ( -2.085 0.000 1.467) 2.550 9.862 ( 0.416 -0.000 -0.642) 0.765 9.985 ( 0.811 -0.000 5.638) 5.696 10.026 ( 1.158 -0.000 0.738) 1.373 ======================= Grid point 127 (48/155) ======================= q-point: ( 0.30 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( 5.590 -0.584 0.038) 5.620 0.781 ( 3.612 -8.212 4.744) 10.148 1.398 ( 2.250 -0.013 0.168) 2.256 1.510 ( -0.273 0.199 -1.082) 1.133 1.539 ( -0.514 -2.171 4.971) 5.449 2.285 ( 0.555 4.772 -4.355) 6.485 2.353 ( -0.462 2.155 -6.741) 7.092 2.840 ( -1.186 -2.065 -6.337) 6.769 3.171 ( -3.775 0.940 4.011) 5.588 3.315 ( 3.181 -1.891 1.104) 3.862 3.456 ( 6.593 0.476 2.086) 6.932 3.851 ( -2.374 0.747 6.208) 6.688 4.108 ( -2.359 -3.933 -6.306) 7.797 5.088 ( -3.948 0.429 -5.265) 6.595 9.735 ( -2.036 0.065 1.328) 2.432 9.867 ( 0.762 0.473 -2.004) 2.196 10.005 ( 1.610 -0.028 4.466) 4.748 10.049 ( 0.522 -0.777 0.862) 1.272 ======================= Grid point 128 (49/155) ======================= q-point: ( 0.40 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( 4.058 -2.505 -1.897) 5.132 0.932 ( 2.372 -8.180 1.466) 8.642 1.386 ( -3.039 1.295 -0.006) 3.304 1.503 ( -0.569 -0.045 -1.972) 2.053 1.581 ( -0.076 -5.333 5.028) 7.330 2.211 ( 0.320 7.636 -4.021) 8.636 2.306 ( -0.397 3.607 -6.715) 7.633 2.857 ( -2.378 -2.793 -5.317) 6.459 2.941 ( -22.858 -1.196 4.438) 23.316 3.348 ( -4.134 3.784 1.910) 5.921 3.408 ( 1.437 -1.617 1.713) 2.759 3.983 ( -18.748 -6.182 -4.428) 20.231 4.069 ( 20.131 -0.179 3.957) 20.517 5.144 ( 9.139 -0.188 -4.325) 10.112 9.706 ( -1.750 -0.299 1.280) 2.189 9.873 ( 0.784 0.673 -3.154) 3.319 10.030 ( 1.154 0.175 4.210) 4.369 10.065 ( 0.924 -0.673 0.646) 1.313 ======================= Grid point 129 (50/155) ======================= q-point: (-0.50 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( 1.698 0.027 -1.411) 2.208 1.064 ( 2.249 -6.629 -2.885) 7.571 1.267 ( -9.170 2.138 -0.145) 9.417 1.487 ( -1.984 -0.221 -3.828) 4.317 1.668 ( 0.249 -7.893 5.414) 9.574 2.105 ( -0.178 9.133 -2.581) 9.493 2.257 ( -0.992 2.745 -6.501) 7.127 2.472 ( -31.026 -0.181 6.833) 31.770 2.907 ( 0.193 -3.125 -5.775) 6.569 3.205 ( -6.984 3.994 1.566) 8.196 3.473 ( 2.772 -1.488 0.349) 3.165 3.746 ( -18.203 -5.650 -2.829) 19.269 4.378 ( 17.371 -0.213 3.572) 17.736 5.310 ( 9.591 -0.543 -4.020) 10.413 9.688 ( -1.347 -0.835 1.313) 2.058 9.871 ( 0.338 1.086 -3.720) 3.890 10.032 ( 0.279 0.815 3.380) 3.488 10.107 ( 2.333 -1.587 0.957) 2.979 ======================= Grid point 130 (51/155) ======================= q-point: (-0.40 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( -0.133 4.021 -1.997) 4.491 1.035 ( -14.704 3.474 0.291) 15.112 1.166 ( 1.058 -3.779 -4.662) 6.094 1.421 ( -8.769 -0.651 -8.152) 11.991 1.779 ( 0.232 -8.619 4.951) 9.943 1.953 ( -16.448 3.326 6.886) 18.139 2.001 ( -9.827 5.881 5.221) 12.586 2.246 ( 0.154 1.734 -7.724) 7.918 2.944 ( -0.262 -1.690 -5.697) 5.948 3.033 ( -9.196 0.933 -1.042) 9.302 3.518 ( 0.273 -0.250 0.329) 0.496 3.594 ( -6.947 -3.859 -0.814) 7.988 4.614 ( 11.845 -0.275 3.150) 12.260 5.437 ( 5.592 -0.138 -3.761) 6.740 9.685 ( -0.876 -1.419 1.410) 2.183 9.857 ( -0.069 1.347 -3.700) 3.938 10.025 ( 0.278 1.047 3.039) 3.227 10.174 ( 2.739 -2.392 0.501) 3.671 ======================= Grid point 131 (52/155) ======================= q-point: (-0.30 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( -12.726 5.027 -0.717) 13.701 0.738 ( -5.005 7.775 -2.352) 9.541 1.164 ( -13.139 -1.484 -6.968) 14.946 1.215 ( -5.708 1.895 -3.732) 7.078 1.710 ( -6.673 0.251 13.163) 14.760 1.862 ( -0.371 8.806 2.979) 9.304 1.895 ( 0.102 -8.509 1.644) 8.667 2.244 ( 0.308 -0.638 -6.813) 6.850 2.867 ( -6.191 0.568 -2.414) 6.669 2.992 ( 0.022 -1.430 -6.231) 6.393 3.486 ( -2.147 0.094 0.697) 2.260 3.618 ( 1.346 -3.272 -1.328) 3.779 4.758 ( 5.864 -0.235 2.820) 6.511 5.490 ( 1.632 0.623 -3.429) 3.848 9.696 ( -0.396 -1.962 1.582) 2.551 9.839 ( -0.107 1.169 -3.335) 3.536 10.014 ( 0.207 1.271 2.951) 3.220 10.248 ( 2.180 -2.909 -0.204) 3.641 ======================= Grid point 132 (53/155) ======================= q-point: (-0.20 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.470 ( -0.000 6.543 1.954) 6.828 0.596 ( -0.000 11.722 -5.563) 12.975 1.021 ( 0.000 -2.794 -6.367) 6.953 1.137 ( -0.000 8.452 1.858) 8.654 1.666 ( -0.000 0.141 10.881) 10.882 1.755 ( -0.000 7.265 4.045) 8.315 2.005 ( 0.000 -8.389 0.014) 8.389 2.272 ( 0.000 -3.415 -4.603) 5.731 2.807 ( -0.000 0.702 -2.777) 2.864 3.005 ( 0.000 -0.353 -6.535) 6.544 3.458 ( -0.000 1.947 0.435) 1.995 3.683 ( 0.000 -4.031 -4.330) 5.915 4.807 ( 0.000 -0.183 2.662) 2.668 5.486 ( -0.000 1.233 -3.076) 3.314 9.721 ( 0.000 -2.389 1.801) 2.992 9.826 ( -0.000 0.714 -2.625) 2.721 9.998 ( -0.000 1.513 3.081) 3.432 10.306 ( 0.000 -2.872 -0.916) 3.014 ======================= Grid point 137 (54/155) ======================= q-point: ( 0.30 0.30 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( 3.942 -0.000 2.707) 4.782 0.782 ( 3.872 -0.000 2.027) 4.371 1.400 ( -2.115 0.000 -0.432) 2.158 1.505 ( -0.769 0.000 -2.295) 2.420 1.517 ( -0.552 0.000 4.744) 4.776 2.327 ( 0.635 -0.000 -4.056) 4.106 2.359 ( -0.614 0.000 -7.717) 7.741 2.806 ( -1.281 0.000 -6.125) 6.257 2.926 ( -24.903 0.000 5.379) 25.478 3.358 ( 3.582 -0.000 1.106) 3.748 3.444 ( -2.730 0.000 3.355) 4.326 3.873 ( -21.037 0.000 -4.745) 21.566 4.068 ( 20.269 -0.000 4.280) 20.716 5.142 ( 8.615 -0.000 -4.345) 9.648 9.702 ( -2.008 0.000 1.342) 2.416 9.883 ( 0.884 -0.000 -2.947) 3.076 10.032 ( 1.674 -0.000 4.184) 4.507 10.055 ( 0.598 -0.000 0.739) 0.951 ======================= Grid point 138 (55/155) ======================= q-point: ( 0.40 0.30 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( 3.167 -1.046 -0.527) 3.377 0.877 ( 2.386 -5.904 2.478) 6.833 1.316 ( -8.107 1.117 -0.676) 8.212 1.482 ( -2.336 -0.075 -4.174) 4.783 1.527 ( -0.238 -2.788 4.683) 5.455 2.299 ( -0.760 4.904 -4.423) 6.648 2.321 ( -4.775 1.650 -4.006) 6.448 2.475 ( -25.980 0.390 5.067) 26.472 2.819 ( -0.255 -2.853 -6.152) 6.786 3.349 ( -6.678 6.788 1.044) 9.579 3.428 ( 3.022 -1.359 1.234) 3.536 3.569 ( -18.115 -7.627 -1.786) 19.736 4.374 ( 17.343 -0.049 3.585) 17.710 5.301 ( 9.899 -0.186 -3.914) 10.646 9.674 ( -1.659 -0.273 1.405) 2.191 9.894 ( 0.816 0.551 -3.758) 3.885 10.050 ( 0.746 0.641 3.182) 3.330 10.072 ( 1.132 -1.067 1.466) 2.138 ======================= Grid point 139 (56/155) ======================= q-point: (-0.50 0.30 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 1.441 -0.609 -1.855) 2.427 0.996 ( 1.018 -7.698 -0.393) 7.775 1.114 ( -13.739 2.289 -0.575) 13.940 1.405 ( -9.625 -0.526 -8.644) 12.947 1.582 ( 0.136 -5.980 5.443) 8.087 1.964 ( -24.592 -0.086 13.788) 28.193 2.220 ( -0.013 8.205 -3.322) 8.852 2.320 ( -0.392 3.269 -8.236) 8.869 2.866 ( 0.293 -3.964 -6.137) 7.312 3.086 ( -14.121 2.724 -1.463) 14.455 3.480 ( -3.885 -2.913 1.814) 5.184 3.499 ( 1.039 -2.695 0.428) 2.920 4.609 ( 11.883 -0.131 3.215) 12.310 5.437 ( 6.714 0.025 -3.596) 7.617 9.658 ( -1.145 -0.702 1.467) 1.989 9.892 ( 0.374 1.254 -4.116) 4.319 10.047 ( 0.252 0.777 2.717) 2.837 10.114 ( 1.544 -2.082 1.429) 2.960 ======================= Grid point 140 (57/155) ======================= q-point: (-0.40 0.30 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( -12.011 2.760 -1.715) 12.442 0.875 ( -2.619 2.844 -0.450) 3.893 1.085 ( -8.403 -5.081 -6.358) 11.699 1.185 ( -10.822 -2.676 -5.610) 12.480 1.676 ( 0.164 -8.041 5.894) 9.971 1.718 ( -6.725 0.299 14.239) 15.750 2.105 ( -0.100 9.566 -2.284) 9.835 2.281 ( 0.223 2.859 -8.540) 9.009 2.882 ( -6.970 0.516 -2.393) 7.388 2.926 ( -0.628 -3.616 -5.983) 7.019 3.455 ( -2.190 -1.552 2.689) 3.799 3.554 ( 1.426 -2.097 0.130) 2.539 4.753 ( 5.955 -0.177 2.947) 6.647 5.508 ( 2.881 0.675 -3.334) 4.458 9.656 ( -0.558 -1.182 1.499) 1.989 9.876 ( 0.023 1.636 -4.056) 4.374 10.040 ( 0.176 0.832 2.703) 2.834 10.170 ( 1.232 -3.004 0.673) 3.315 ======================= Grid point 141 (58/155) ======================= q-point: (-0.30 0.30 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( -0.000 4.939 -0.260) 4.946 0.816 ( -0.000 5.565 -2.236) 5.998 0.956 ( 0.000 -2.177 -6.029) 6.410 1.208 ( 0.000 -2.573 -3.821) 4.606 1.671 ( -0.000 0.263 11.777) 11.780 1.785 ( 0.000 -8.668 5.188) 10.102 1.980 ( -0.000 9.682 -0.701) 9.707 2.253 ( -0.000 1.594 -8.135) 8.290 2.819 ( -0.000 0.225 -2.442) 2.452 2.966 ( 0.000 -2.699 -6.465) 7.006 3.456 ( 0.000 -1.466 2.244) 2.680 3.595 ( 0.000 -2.445 -0.235) 2.456 4.802 ( 0.000 -0.183 2.804) 2.810 5.517 ( -0.000 1.162 -3.174) 3.379 9.670 ( 0.000 -1.629 1.531) 2.236 9.855 ( -0.000 1.521 -3.810) 4.102 10.030 ( -0.000 1.021 2.753) 2.937 10.223 ( 0.000 -3.431 0.026) 3.432 ======================= Grid point 148 (59/155) ======================= q-point: ( 0.40 0.40 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 2.113 -0.000 2.159) 3.021 0.871 ( 1.735 -0.000 0.589) 1.832 1.145 ( -14.262 0.000 -0.993) 14.297 1.398 ( -9.964 0.000 -8.924) 13.376 1.505 ( -0.113 0.000 4.541) 4.542 1.962 ( -23.997 0.000 14.367) 27.969 2.345 ( 0.409 -0.000 -4.105) 4.125 2.369 ( -0.784 0.000 -8.432) 8.468 2.797 ( 0.009 -0.000 -6.427) 6.427 3.132 ( -19.312 0.000 -2.815) 19.516 3.425 ( 0.244 -0.000 3.339) 3.348 3.466 ( 2.674 -0.000 0.919) 2.827 4.607 ( 11.875 -0.000 3.240) 12.309 5.437 ( 7.122 -0.000 -3.568) 7.966 9.649 ( -1.234 0.000 1.538) 1.972 9.911 ( 0.711 -0.000 -4.290) 4.349 10.065 ( 0.078 -0.000 0.779) 0.783 10.078 ( 1.100 -0.000 3.813) 3.969 ======================= Grid point 149 (60/155) ======================= q-point: (-0.50 0.40 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( -4.146 0.955 -1.680) 4.574 0.908 ( -9.289 0.068 -0.169) 9.291 0.926 ( 0.153 -5.180 0.604) 5.218 1.144 ( -18.928 -0.698 -7.367) 20.323 1.525 ( 0.018 -3.175 4.870) 5.814 1.724 ( -6.737 0.137 14.861) 16.317 2.312 ( 0.154 5.518 -3.940) 6.782 2.351 ( -0.092 1.876 -8.793) 8.992 2.821 ( 0.148 -3.278 -6.458) 7.244 2.896 ( -9.596 0.205 -2.236) 9.856 3.431 ( -0.177 -0.363 3.405) 3.429 3.508 ( 1.500 -1.208 0.587) 2.013 4.750 ( 5.977 -0.062 3.020) 6.697 5.521 ( 3.473 0.253 -3.345) 4.829 9.636 ( -0.640 -0.389 1.609) 1.775 9.913 ( 0.317 0.985 -4.483) 4.601 10.059 ( 0.071 0.702 1.831) 1.962 10.105 ( 0.638 -1.868 2.494) 3.181 ======================= Grid point 150 (61/155) ======================= q-point: (-0.40 0.40 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( -0.000 2.746 -1.364) 3.066 0.888 ( -0.000 0.627 -0.884) 1.084 0.913 ( 0.000 -1.178 -6.162) 6.274 1.063 ( 0.000 -7.220 -0.920) 7.279 1.585 ( 0.000 -6.195 5.664) 8.394 1.678 ( -0.000 0.208 12.645) 12.646 2.221 ( -0.000 8.559 -3.416) 9.216 2.320 ( -0.000 2.849 -8.814) 9.263 2.820 ( 0.000 -0.036 -2.193) 2.194 2.873 ( 0.000 -4.288 -6.384) 7.691 3.431 ( 0.000 -0.270 3.502) 3.512 3.540 ( 0.000 -1.903 0.340) 1.933 4.799 ( 0.000 -0.115 2.915) 2.917 5.541 ( -0.000 0.686 -3.245) 3.317 9.639 ( 0.000 -0.808 1.583) 1.778 9.898 ( -0.000 1.624 -4.315) 4.610 10.051 ( -0.000 0.684 2.389) 2.485 10.141 ( 0.000 -2.810 1.363) 3.123 ======================= Grid point 160 (62/155) ======================= q-point: (-0.50 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 124 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 0.000 -0.000 -1.553) 1.553 0.897 ( 0.000 -0.000 -6.434) 6.434 0.903 ( 0.000 -0.000 0.710) 0.710 0.931 ( 0.000 -0.000 2.248) 2.248 1.504 ( 0.000 -0.000 4.516) 4.516 1.680 ( 0.000 -0.000 13.003) 13.003 2.352 ( 0.000 -0.000 -4.047) 4.047 2.362 ( 0.000 -0.000 -8.886) 8.886 2.799 ( 0.000 -0.000 -6.635) 6.635 2.819 ( 0.000 -0.000 -2.108) 2.108 3.431 ( 0.000 -0.000 3.495) 3.495 3.512 ( 0.000 -0.000 0.613) 0.613 4.797 ( 0.000 -0.000 2.956) 2.956 5.550 ( 0.000 -0.000 -3.271) 3.271 9.629 ( 0.000 -0.000 1.669) 1.669 9.923 ( 0.000 -0.000 -4.684) 4.684 10.065 ( 0.000 -0.000 0.816) 0.816 10.096 ( 0.000 -0.000 3.697) 3.697 ======================= Grid point 206 (63/155) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.384 ( 0.000 0.000 9.315) 9.315 0.589 ( 0.000 0.000 14.604) 14.604 0.655 ( 0.000 0.000 16.087) 16.087 0.972 ( 0.000 0.000 -7.393) 7.393 1.809 ( 0.000 0.000 -4.752) 4.752 1.885 ( 0.000 0.000 12.372) 12.372 2.209 ( 0.000 0.000 -11.308) 11.308 2.564 ( 0.000 0.000 -3.716) 3.716 2.686 ( 0.000 0.000 -6.200) 6.200 2.811 ( 0.000 0.000 -7.990) 7.990 3.369 ( 0.000 0.000 2.467) 2.467 3.376 ( 0.000 0.000 2.925) 2.925 4.882 ( 0.000 0.000 4.694) 4.694 5.368 ( 0.000 0.000 -5.342) 5.342 9.872 ( 0.000 0.000 1.784) 1.784 9.899 ( 0.000 0.000 2.535) 2.535 9.997 ( 0.000 0.000 2.099) 2.099 10.265 ( 0.000 0.000 -2.168) 2.168 ======================= Grid point 207 (64/155) ======================= q-point: ( 0.10 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.444 ( 2.607 9.821 15.247) 18.323 0.604 ( 17.848 -1.151 7.041) 19.221 0.833 ( 2.525 -13.024 11.522) 17.571 1.108 ( 14.924 0.755 -7.670) 16.796 1.777 ( -1.562 2.226 -2.354) 3.597 1.949 ( 8.583 -0.249 12.782) 15.398 2.168 ( -0.452 5.857 -10.584) 12.104 2.440 ( -6.644 1.977 0.428) 6.945 2.801 ( 5.197 1.106 -6.782) 8.616 2.825 ( 6.051 0.119 -8.737) 10.628 3.369 ( 0.741 -1.695 1.836) 2.606 3.429 ( -1.561 -6.615 0.034) 6.797 4.841 ( -5.220 0.017 5.058) 7.269 5.379 ( 0.435 0.061 -7.568) 7.581 9.856 ( 0.138 2.254 1.615) 2.776 9.879 ( -0.765 1.938 2.301) 3.104 10.005 ( 0.347 -0.740 2.521) 2.650 10.245 ( -3.666 -1.932 -1.031) 4.270 ======================= Grid point 208 (65/155) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 404 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.435 ( 5.036 0.291 10.028) 11.226 0.894 ( 10.263 -5.510 5.396) 12.838 1.033 ( 7.704 -5.795 5.380) 11.040 1.321 ( 10.971 0.844 -6.754) 12.911 1.731 ( -1.338 0.460 0.642) 1.553 2.068 ( -0.610 7.337 -9.935) 12.366 2.190 ( 20.746 -0.278 11.290) 23.621 2.344 ( -2.595 1.740 1.693) 3.553 2.814 ( -0.787 -1.577 -7.623) 7.824 2.987 ( 13.375 2.615 -4.796) 14.448 3.416 ( -0.121 -2.976 0.888) 3.108 3.500 ( 2.384 -5.835 -3.948) 7.437 4.714 ( -10.562 0.137 6.000) 12.149 5.349 ( -3.975 0.797 -9.401) 10.238 9.827 ( 0.180 2.657 1.239) 2.937 9.836 ( -0.850 2.104 1.678) 2.822 10.022 ( 0.341 -0.937 2.805) 2.977 10.208 ( -4.034 -1.963 0.166) 4.489 ======================= Grid point 209 (66/155) ======================= q-point: ( 0.30 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( 5.328 -5.943 3.690) 8.793 1.041 ( 0.038 -5.635 3.868) 6.835 1.218 ( 9.926 -0.068 1.019) 9.979 1.427 ( 4.255 0.572 -4.183) 5.994 1.733 ( -0.200 -2.494 -0.046) 2.502 1.975 ( -0.243 5.959 -10.352) 11.947 2.260 ( -1.998 2.670 2.495) 4.165 2.609 ( 25.515 -0.801 7.096) 26.495 2.832 ( 1.973 -1.185 -5.687) 6.135 3.153 ( 9.771 1.195 -1.085) 9.903 3.430 ( -1.927 -2.718 0.892) 3.449 3.686 ( 12.803 -3.980 -7.695) 15.459 4.502 ( -15.626 0.418 7.348) 17.273 5.231 ( -9.241 0.951 -9.226) 13.093 9.791 ( -0.523 2.027 1.690) 2.691 9.812 ( 0.191 1.246 -0.221) 1.280 10.039 ( 0.455 -0.852 2.707) 2.874 10.167 ( -3.236 -0.770 0.775) 3.415 ======================= Grid point 210 (67/155) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 404 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( 3.875 -5.588 1.517) 6.968 1.067 ( -1.771 -1.548 0.828) 2.493 1.334 ( 4.971 0.456 0.031) 4.992 1.463 ( 1.360 0.270 -2.576) 2.925 1.772 ( 0.282 -2.746 -3.649) 4.575 1.912 ( -0.033 3.545 -10.021) 10.629 2.202 ( -1.219 1.924 4.979) 5.476 2.800 ( 0.531 -1.269 -6.864) 7.001 3.066 ( 19.316 0.568 5.015) 19.964 3.273 ( 7.488 -0.195 0.421) 7.503 3.445 ( 1.264 -1.776 1.741) 2.790 3.963 ( 13.792 -2.530 -9.321) 16.838 4.223 ( -16.840 0.725 9.049) 19.131 5.050 ( -10.935 0.770 -8.690) 13.988 9.765 ( -0.278 1.021 1.432) 1.780 9.805 ( 0.227 0.493 -1.128) 1.252 10.060 ( 0.858 -0.786 2.410) 2.676 10.126 ( -2.367 0.267 1.364) 2.745 ======================= Grid point 211 (68/155) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( 0.000 -0.000 1.603) 1.603 1.054 ( 0.000 -0.000 -0.852) 0.852 1.369 ( 0.000 -0.000 -0.132) 0.132 1.471 ( 0.000 -0.000 -2.097) 2.097 1.795 ( 0.000 -0.000 -6.368) 6.368 1.888 ( 0.000 -0.000 -9.092) 9.092 2.179 ( 0.000 -0.000 6.434) 6.434 2.809 ( 0.000 -0.000 -7.096) 7.096 3.194 ( 0.000 -0.000 2.773) 2.773 3.357 ( 0.000 -0.000 -1.379) 1.379 3.529 ( 0.000 -0.000 3.727) 3.727 3.980 ( 0.000 -0.000 7.588) 7.588 4.159 ( 0.000 -0.000 -6.007) 6.007 4.935 ( 0.000 -0.000 -8.360) 8.360 9.756 ( 0.000 -0.000 1.338) 1.338 9.804 ( 0.000 -0.000 -1.462) 1.462 10.088 ( -0.068 0.031 0.977) 0.980 10.088 ( 0.068 -0.031 2.933) 2.934 ======================= Grid point 218 (69/155) ======================= q-point: ( 0.10 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( 2.054 -0.000 12.133) 12.306 0.650 ( 3.622 -0.000 12.100) 12.630 0.964 ( 17.577 -0.000 5.494) 18.415 1.333 ( 10.557 -0.000 -6.609) 12.455 1.752 ( -3.141 0.000 -0.170) 3.146 2.177 ( 15.233 -0.000 5.284) 16.123 2.213 ( 6.099 -0.000 -5.481) 8.200 2.339 ( -5.529 0.000 1.285) 5.676 2.788 ( -1.102 0.000 -7.842) 7.919 3.059 ( 14.260 -0.000 -8.132) 16.416 3.368 ( -0.392 0.000 2.546) 2.576 3.381 ( 3.472 -0.000 -0.188) 3.477 4.716 ( -10.451 0.000 6.035) 12.068 5.363 ( -3.490 0.000 -11.144) 11.678 9.871 ( -1.656 0.000 2.427) 2.938 9.873 ( -0.063 0.000 1.359) 1.361 10.012 ( 0.938 -0.000 1.786) 2.018 10.159 ( -4.420 0.000 2.563) 5.110 ======================= Grid point 219 (70/155) ======================= q-point: ( 0.20 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( 4.572 6.732 9.864) 12.787 0.825 ( 1.599 -10.764 8.459) 13.783 1.206 ( 11.861 -0.481 3.052) 12.257 1.439 ( 3.827 0.254 -3.938) 5.497 1.700 ( -2.615 -0.175 2.646) 3.725 2.147 ( -0.560 6.134 -10.224) 11.937 2.288 ( -2.573 -0.885 -1.046) 2.915 2.587 ( 23.125 -0.775 4.578) 23.586 2.799 ( 4.436 -0.948 -4.389) 6.312 3.209 ( 7.484 2.515 -0.417) 7.906 3.371 ( -0.757 -1.359 1.933) 2.481 3.560 ( 14.258 -4.551 -8.072) 17.005 4.509 ( -15.374 0.147 7.458) 17.088 5.254 ( -9.427 0.661 -11.284) 14.718 9.834 ( -1.941 1.003 2.103) 3.032 9.857 ( -0.290 1.687 0.756) 1.872 10.027 ( 1.014 0.090 2.205) 2.428 10.120 ( -2.721 -2.284 2.821) 4.536 ======================= Grid point 220 (71/155) ======================= q-point: ( 0.30 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 5.464 -0.658 4.987) 7.426 0.954 ( 0.078 -7.222 4.722) 8.629 1.348 ( 5.872 0.289 1.145) 5.989 1.471 ( 1.042 0.253 -2.406) 2.635 1.690 ( -0.933 -2.743 2.938) 4.126 2.056 ( -0.084 6.868 -10.735) 12.745 2.251 ( -1.920 1.276 -0.928) 2.485 2.741 ( -0.048 -2.931 -7.871) 8.399 3.089 ( 21.897 1.135 5.788) 22.677 3.281 ( 5.064 0.608 0.805) 5.164 3.391 ( 2.020 -1.972 2.196) 3.576 3.865 ( 14.367 -4.426 -9.533) 17.801 4.236 ( -17.440 0.306 9.159) 19.701 5.070 ( -11.372 0.708 -9.795) 15.026 9.791 ( -1.679 0.911 1.740) 2.584 9.832 ( -0.155 1.442 -0.255) 1.473 10.045 ( 1.155 -0.242 2.402) 2.676 10.112 ( -1.648 -1.352 2.136) 3.018 ======================= Grid point 221 (72/155) ======================= q-point: ( 0.40 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 4.239 -3.691 1.823) 5.909 1.014 ( -0.603 -3.461 1.479) 3.812 1.390 ( 0.761 1.221 0.126) 1.444 1.474 ( -0.242 0.113 -1.986) 2.004 1.731 ( 0.129 -4.045 0.439) 4.070 1.976 ( 0.267 5.868 -11.127) 12.583 2.202 ( -1.503 1.699 1.586) 2.768 2.772 ( -0.456 -2.798 -7.684) 8.191 3.212 ( -1.238 1.342 3.290) 3.763 3.354 ( 1.890 -0.378 -0.840) 2.103 3.517 ( 3.052 -0.683 3.942) 5.032 3.978 ( -0.113 -0.312 5.336) 5.346 4.106 ( -1.347 -3.656 -3.404) 5.174 4.941 ( -1.378 0.364 -8.630) 8.747 9.760 ( -1.284 0.263 1.497) 1.990 9.816 ( -0.029 0.860 -1.245) 1.513 10.071 ( 1.499 -0.519 1.965) 2.525 10.098 ( -1.070 -0.008 2.178) 2.427 ======================= Grid point 222 (73/155) ======================= q-point: (-0.50 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( 0.723 -0.177 1.244) 1.450 1.046 ( 0.901 -2.343 -1.032) 2.714 1.345 ( -4.215 1.400 -0.038) 4.442 1.459 ( -1.651 -0.056 -2.600) 3.080 1.779 ( 0.169 -2.463 -4.086) 4.774 1.918 ( 0.389 3.892 -10.133) 10.861 2.172 ( -0.678 -0.103 4.888) 4.936 2.796 ( -0.392 -1.672 -7.043) 7.250 3.057 ( -19.117 -0.218 5.217) 19.817 3.300 ( -7.042 2.013 0.663) 7.354 3.467 ( -0.685 0.005 2.126) 2.234 3.972 ( -14.875 -2.043 -8.688) 17.347 4.203 ( 17.552 -0.693 9.039) 19.755 5.034 ( 10.492 -0.516 -8.134) 13.285 9.744 ( -0.912 -0.559 1.422) 1.779 9.806 ( -0.165 0.504 -1.761) 1.839 10.079 ( -0.627 0.629 2.054) 2.238 10.109 ( 2.145 -0.777 1.644) 2.812 ======================= Grid point 223 (74/155) ======================= q-point: (-0.40 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( -2.403 5.961 0.933) 6.495 1.102 ( 2.150 -1.234 -0.566) 2.543 1.218 ( -10.076 0.863 -0.097) 10.113 1.414 ( -4.789 -0.376 -4.391) 6.508 1.790 ( -0.279 0.711 -6.443) 6.488 1.895 ( 0.389 0.482 -8.839) 8.860 2.186 ( 0.347 -2.501 6.259) 6.749 2.628 ( -26.309 0.702 8.595) 27.686 2.838 ( -1.240 -0.991 -6.239) 6.438 3.152 ( -9.692 1.113 -1.091) 9.817 3.483 ( 2.371 1.152 0.421) 2.670 3.736 ( -13.693 -0.192 -6.224) 15.042 4.490 ( 16.046 -0.479 7.214) 17.599 5.211 ( 9.638 -0.583 -7.847) 12.442 9.745 ( -0.550 -1.450 1.487) 2.149 9.798 ( -0.357 0.095 -1.641) 1.683 10.063 ( -0.191 0.920 2.398) 2.576 10.160 ( 2.762 -1.042 0.570) 3.006 ======================= Grid point 224 (75/155) ======================= q-point: (-0.30 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( -3.321 9.352 1.664) 10.063 0.977 ( -15.939 2.384 2.164) 16.261 1.142 ( 0.754 1.158 0.342) 1.424 1.296 ( -11.797 -0.913 -6.959) 13.727 1.761 ( -0.300 2.259 -3.585) 4.248 1.920 ( 0.371 -3.305 -9.556) 10.119 2.198 ( -15.702 -0.062 9.728) 18.472 2.262 ( -4.538 -3.371 8.341) 10.077 2.841 ( 0.164 0.213 -7.030) 7.035 2.963 ( -12.017 0.231 -4.576) 12.861 3.492 ( 0.628 2.467 0.249) 2.558 3.590 ( -3.252 1.137 -3.782) 5.116 4.709 ( 10.846 -0.248 6.012) 12.404 5.335 ( 5.135 -0.221 -7.418) 9.024 9.763 ( -0.272 -2.262 1.605) 2.787 9.796 ( -0.244 -0.759 -0.873) 1.183 10.049 ( 0.037 1.078 2.633) 2.846 10.220 ( 3.060 -0.899 -0.621) 3.249 ======================= Grid point 225 (76/155) ======================= q-point: (-0.20 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.425 ( -2.697 8.443 6.031) 10.721 0.657 ( -18.506 2.720 4.016) 19.131 1.074 ( -15.562 -1.782 -7.308) 17.284 1.104 ( 0.138 6.818 3.922) 7.867 1.739 ( 0.144 0.519 -1.005) 1.140 1.961 ( -8.459 0.535 13.311) 15.780 1.988 ( 0.191 -6.030 -9.791) 11.500 2.337 ( 1.775 -5.514 4.081) 7.086 2.780 ( -7.740 0.233 -5.242) 9.351 2.851 ( -0.182 0.922 -8.501) 8.553 3.443 ( -0.985 3.235 0.703) 3.454 3.571 ( 1.988 3.021 -4.027) 5.413 4.840 ( 5.313 -0.067 5.166) 7.411 5.382 ( 1.105 0.392 -6.481) 6.586 9.790 ( -0.241 -2.492 1.263) 2.804 9.814 ( 0.167 -2.252 0.795) 2.394 10.035 ( 0.037 1.289 2.865) 3.142 10.274 ( 2.493 -0.329 -2.011) 3.220 ======================= Grid point 226 (77/155) ======================= q-point: (-0.10 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.351 ( 0.000 -1.455 14.569) 14.641 0.427 ( -0.000 3.099 7.179) 7.820 0.949 ( 0.000 -1.711 -7.117) 7.320 0.986 ( -0.000 11.603 8.316) 14.275 1.755 ( 0.000 -2.323 -1.374) 2.699 1.890 ( -0.000 0.455 12.770) 12.778 2.082 ( 0.000 -7.674 -10.018) 12.619 2.438 ( 0.000 -6.744 2.355) 7.143 2.700 ( -0.000 0.951 -6.047) 6.121 2.838 ( -0.000 1.377 -8.529) 8.639 3.394 ( -0.000 3.054 1.520) 3.411 3.534 ( -0.000 6.105 -4.096) 7.351 4.882 ( 0.000 -0.014 4.789) 4.789 5.377 ( -0.000 0.720 -5.425) 5.472 9.821 ( 0.000 -2.734 1.367) 3.057 9.852 ( 0.000 -2.948 1.921) 3.519 10.018 ( -0.000 1.397 2.961) 3.274 10.294 ( -0.000 0.810 -2.994) 3.101 ======================= Grid point 229 (78/155) ======================= q-point: ( 0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 227 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 3.159 -0.000 7.718) 8.339 0.753 ( 3.003 -0.000 7.799) 8.357 1.349 ( 6.359 -0.000 1.928) 6.645 1.474 ( 0.909 -0.000 -2.390) 2.557 1.656 ( -2.253 0.000 4.174) 4.744 2.185 ( -0.674 0.000 -11.709) 11.728 2.246 ( -1.065 0.000 -2.152) 2.401 2.693 ( -0.638 0.000 -8.602) 8.625 3.108 ( 24.046 -0.000 6.116) 24.811 3.289 ( 2.863 -0.000 1.913) 3.444 3.367 ( 1.815 -0.000 2.151) 2.815 3.794 ( 15.472 -0.000 -9.708) 18.266 4.240 ( -17.816 0.000 9.265) 20.081 5.080 ( -11.692 0.000 -10.458) 15.686 9.804 ( -2.339 0.000 1.967) 3.056 9.857 ( -0.841 0.000 0.007) 0.841 10.048 ( 1.122 -0.000 1.494) 1.869 10.081 ( -0.398 0.000 3.784) 3.805 ======================= Grid point 230 (79/155) ======================= q-point: ( 0.30 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 4.226 3.453 5.199) 7.537 0.873 ( 1.587 -7.103 4.904) 8.776 1.410 ( 1.494 0.220 0.794) 1.706 1.476 ( -0.526 0.057 -2.011) 2.079 1.642 ( -0.923 -2.024 4.630) 5.136 2.135 ( -0.245 5.249 -11.373) 12.528 2.238 ( -0.875 0.357 -3.578) 3.701 2.691 ( -1.153 -2.578 -8.876) 9.315 3.250 ( -3.569 1.165 3.890) 5.407 3.338 ( 2.699 -0.641 1.078) 2.976 3.512 ( 8.062 0.260 3.586) 8.827 3.947 ( 0.024 -1.937 -6.359) 6.648 4.030 ( -3.710 -1.262 8.912) 9.736 4.949 ( -2.196 0.218 -9.024) 9.290 9.766 ( -2.123 0.163 1.765) 2.766 9.840 ( -0.523 0.712 -0.984) 1.322 10.064 ( 1.127 -0.038 1.651) 1.999 10.089 ( 0.317 -0.509 3.011) 3.070 ======================= Grid point 231 (80/155) ======================= q-point: ( 0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 404 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 3.623 -0.718 2.233) 4.315 0.965 ( 0.773 -4.439 2.023) 4.940 1.386 ( -3.457 1.296 -0.056) 3.692 1.457 ( -1.999 -0.136 -2.505) 3.208 1.678 ( 0.131 -4.311 3.815) 5.758 2.060 ( 0.282 6.270 -11.886) 13.442 2.204 ( -1.140 2.067 -2.128) 3.178 2.721 ( -0.499 -3.814 -8.337) 9.182 3.054 ( -20.387 0.012 6.696) 21.459 3.362 ( -1.612 1.969 -0.446) 2.584 3.466 ( -2.854 0.966 3.991) 5.001 3.867 ( -16.048 -5.540 -6.903) 18.327 4.192 ( 18.177 -0.215 8.647) 20.130 5.024 ( 9.829 -0.219 -8.102) 12.740 9.736 ( -1.680 -0.168 1.653) 2.363 9.825 ( -0.161 0.796 -1.907) 2.073 10.082 ( 0.408 -0.350 1.266) 1.375 10.100 ( 1.175 0.071 2.792) 3.030 ======================= Grid point 232 (81/155) ======================= q-point: (-0.50 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 1.311 -0.214 0.660) 1.483 1.024 ( 1.038 -3.450 -0.815) 3.694 1.264 ( -9.128 2.165 -0.042) 9.382 1.406 ( -5.259 -0.342 -4.206) 6.742 1.741 ( 0.437 -4.165 0.399) 4.206 1.989 ( 0.486 5.794 -11.448) 12.840 2.163 ( -0.924 1.093 0.991) 1.741 2.643 ( -25.937 0.457 9.726) 27.704 2.777 ( -1.317 -3.752 -7.179) 8.207 3.213 ( -10.359 3.633 -1.230) 11.046 3.485 ( 2.345 -0.792 1.008) 2.673 3.678 ( -13.226 -4.121 -3.916) 14.396 4.480 ( 16.368 -0.270 7.081) 17.836 5.199 ( 10.241 -0.380 -7.420) 12.652 9.718 ( -1.206 -0.718 1.623) 2.146 9.812 ( -0.188 0.862 -2.423) 2.579 10.082 ( -0.049 0.465 1.930) 1.986 10.132 ( 1.965 -0.895 1.397) 2.572 ======================= Grid point 233 (82/155) ======================= q-point: (-0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 404 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( -0.861 4.615 0.236) 4.701 1.034 ( -14.668 1.911 -0.671) 14.807 1.096 ( 0.164 -3.343 -1.737) 3.771 1.280 ( -11.745 -0.549 -6.357) 13.367 1.783 ( 0.116 -1.451 -4.778) 4.995 1.932 ( 0.375 4.020 -9.362) 10.196 2.156 ( -0.585 -1.567 4.335) 4.646 2.240 ( -20.778 0.677 13.841) 24.976 2.815 ( 0.247 -2.421 -7.494) 7.879 2.985 ( -12.766 1.455 -4.078) 13.480 3.525 ( 1.092 0.145 0.383) 1.167 3.575 ( -4.045 -1.836 -1.094) 4.575 4.703 ( 11.157 -0.210 6.111) 12.723 5.335 ( 6.347 0.115 -6.784) 9.290 9.716 ( -0.735 -1.395 1.635) 2.271 9.798 ( -0.314 0.716 -2.410) 2.533 10.074 ( 0.083 0.797 2.178) 2.321 10.181 ( 2.065 -1.726 0.130) 2.694 ======================= Grid point 234 (83/155) ======================= q-point: (-0.30 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( -1.587 8.571 0.334) 8.723 0.734 ( -16.155 3.726 1.007) 16.609 1.023 ( -15.949 -2.173 -6.856) 17.496 1.172 ( 0.300 -0.863 -1.508) 1.763 1.782 ( -0.148 1.332 -6.459) 6.596 1.907 ( 0.309 0.539 -7.914) 7.939 1.987 ( -8.678 1.162 13.443) 16.043 2.201 ( 0.131 -4.485 6.678) 8.046 2.797 ( -6.765 0.849 -4.861) 8.373 2.849 ( -0.551 -1.239 -8.108) 8.221 3.502 ( -1.236 1.100 0.910) 1.888 3.590 ( 1.388 -0.804 -1.498) 2.194 4.837 ( 5.496 -0.087 5.397) 7.703 5.398 ( 2.411 0.780 -6.115) 6.619 9.730 ( -0.305 -2.073 1.684) 2.688 9.788 ( -0.208 0.050 -1.898) 1.910 10.064 ( 0.107 0.972 2.361) 2.556 10.236 ( 1.543 -2.178 -1.133) 2.900 ======================= Grid point 235 (84/155) ======================= q-point: (-0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 227 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( -0.000 3.969 3.324) 5.177 0.539 ( -0.000 11.303 1.766) 11.440 0.895 ( 0.000 -2.334 -6.455) 6.864 1.169 ( -0.000 2.669 0.948) 2.833 1.757 ( -0.000 1.962 -3.667) 4.159 1.908 ( -0.000 0.885 13.716) 13.744 1.929 ( 0.000 -3.245 -9.723) 10.250 2.271 ( 0.000 -6.043 6.037) 8.542 2.727 ( -0.000 1.043 -5.607) 5.703 2.857 ( 0.000 -0.116 -8.156) 8.157 3.471 ( -0.000 2.319 0.926) 2.497 3.608 ( -0.000 0.275 -3.168) 3.180 4.881 ( 0.000 -0.023 5.033) 5.033 5.402 ( -0.000 1.111 -5.627) 5.735 9.757 ( 0.000 -2.422 1.588) 2.896 9.793 ( 0.000 -1.146 -0.769) 1.380 10.051 ( -0.000 1.160 2.621) 2.866 10.277 ( 0.000 -1.903 -2.132) 2.858 ======================= Grid point 240 (85/155) ======================= q-point: ( 0.30 0.30 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 3.238 -0.000 5.087) 6.030 0.837 ( 2.266 -0.000 3.778) 4.405 1.400 ( -2.972 0.000 0.261) 2.984 1.455 ( -2.252 0.000 -2.628) 3.461 1.617 ( -0.399 0.000 5.331) 5.346 2.162 ( -0.755 0.000 -12.166) 12.189 2.237 ( 0.162 -0.000 -4.586) 4.589 2.654 ( -0.978 0.000 -9.333) 9.384 3.055 ( -21.090 0.000 7.505) 22.386 3.376 ( 2.413 -0.000 0.451) 2.455 3.513 ( -3.140 0.000 3.509) 4.709 3.765 ( -18.250 0.000 -5.860) 19.168 4.190 ( 18.215 -0.000 8.439) 20.075 5.022 ( 9.471 -0.000 -8.151) 12.496 9.734 ( -1.951 0.000 1.793) 2.649 9.837 ( -0.267 0.000 -1.918) 1.937 10.076 ( 0.614 -0.000 1.429) 1.556 10.101 ( 1.177 -0.000 2.893) 3.123 ======================= Grid point 241 (86/155) ======================= q-point: ( 0.40 0.30 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 2.558 2.369 2.928) 4.553 0.926 ( 1.590 -4.664 2.814) 5.675 1.306 ( -8.619 0.850 -0.392) 8.670 1.397 ( -5.636 -0.271 -4.149) 7.004 1.633 ( 0.140 -2.856 5.653) 6.335 2.127 ( -0.296 3.534 -12.370) 12.868 2.222 ( -0.229 2.537 -4.474) 5.148 2.649 ( -19.748 -0.365 6.532) 20.804 2.673 ( -7.406 -2.948 -4.479) 9.144 3.321 ( -12.827 3.979 -4.242) 14.084 3.467 ( 0.924 0.189 2.566) 2.733 3.547 ( -8.849 -5.454 -0.204) 10.396 4.476 ( 16.480 -0.062 6.991) 17.902 5.192 ( 10.580 -0.156 -7.331) 12.873 9.707 ( -1.508 -0.192 1.853) 2.397 9.832 ( 0.016 0.520 -2.685) 2.735 10.085 ( 0.281 -0.105 1.486) 1.516 10.121 ( 1.243 -0.087 2.403) 2.707 ======================= Grid point 242 (87/155) ======================= q-point: (-0.50 0.30 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( 0.798 0.573 0.712) 1.213 0.992 ( 0.092 -3.306 0.237) 3.316 1.104 ( -14.083 1.772 -0.368) 14.199 1.265 ( -12.057 -0.583 -5.787) 13.386 1.689 ( 0.420 -4.814 4.342) 6.497 2.068 ( -0.075 5.230 -11.627) 12.750 2.175 ( -0.660 2.924 -2.506) 3.907 2.261 ( -20.165 0.856 13.448) 24.252 2.720 ( 0.085 -4.670 -8.792) 9.956 3.028 ( -15.644 1.649 -4.633) 16.398 3.509 ( 1.864 -1.110 1.028) 2.401 3.519 ( -2.143 -2.104 1.601) 3.404 4.699 ( 11.329 -0.089 6.199) 12.915 5.338 ( 7.270 0.068 -6.676) 9.870 9.692 ( -0.999 -0.560 1.880) 2.201 9.823 ( -0.027 1.019 -3.074) 3.239 10.087 ( 0.104 0.196 1.741) 1.755 10.146 ( 1.248 -0.881 1.482) 2.128 ======================= Grid point 243 (88/155) ======================= q-point: (-0.40 0.30 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( -10.005 1.759 -0.992) 10.207 0.871 ( -4.858 3.956 0.487) 6.284 0.962 ( -13.132 -2.553 -5.821) 14.590 1.112 ( -3.191 -2.574 -1.979) 4.552 1.753 ( 0.256 -3.812 0.186) 3.825 1.990 ( -2.766 3.517 1.313) 4.663 2.028 ( -5.676 3.335 2.680) 7.107 2.144 ( -0.307 0.550 0.465) 0.782 2.779 ( 0.164 -3.914 -8.168) 9.059 2.821 ( -8.310 0.537 -4.872) 9.648 3.505 ( -1.000 -0.432 2.292) 2.537 3.557 ( 1.338 -1.533 0.156) 2.041 4.835 ( 5.647 -0.062 5.634) 7.977 5.417 ( 3.266 0.647 -6.157) 6.999 9.690 ( -0.478 -1.058 1.831) 2.168 9.807 ( -0.122 1.207 -3.040) 3.274 10.084 ( 0.079 0.525 1.946) 2.017 10.182 ( 0.927 -1.863 0.327) 2.106 ======================= Grid point 244 (89/155) ======================= q-point: (-0.30 0.30 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( -0.000 3.317 0.198) 3.323 0.784 ( -0.000 6.968 -0.086) 6.968 0.839 ( 0.000 -1.922 -5.768) 6.079 1.147 ( 0.000 -3.414 -2.265) 4.097 1.785 ( 0.000 -0.857 -5.130) 5.201 1.933 ( -0.000 1.011 14.718) 14.752 1.944 ( -0.000 4.114 -9.595) 10.440 2.155 ( 0.000 -2.530 4.560) 5.215 2.748 ( -0.000 0.563 -5.023) 5.054 2.823 ( 0.000 -2.665 -7.988) 8.420 3.499 ( -0.000 0.102 2.061) 2.063 3.588 ( 0.000 -1.395 -0.519) 1.489 4.881 ( 0.000 -0.028 5.327) 5.327 5.430 ( -0.000 1.052 -5.855) 5.948 9.704 ( 0.000 -1.624 1.752) 2.389 9.792 ( -0.000 0.831 -2.653) 2.780 10.076 ( -0.000 0.770 2.113) 2.249 10.218 ( 0.000 -2.420 -0.680) 2.514 ======================= Grid point 251 (90/155) ======================= q-point: ( 0.40 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 227 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( 0.790 -0.000 1.742) 1.912 0.895 ( 1.189 -0.000 3.918) 4.095 1.128 ( -14.176 0.000 -0.614) 14.189 1.255 ( -12.230 0.000 -5.686) 13.487 1.616 ( 0.113 -0.000 6.447) 6.448 2.134 ( -1.849 0.000 -9.586) 9.762 2.245 ( 0.283 -0.000 -5.622) 5.629 2.275 ( -18.907 0.000 12.026) 22.408 2.637 ( -0.231 0.000 -9.880) 9.883 3.052 ( -17.930 0.000 -5.472) 18.747 3.489 ( 0.354 -0.000 2.953) 2.974 3.491 ( 1.920 -0.000 1.568) 2.479 4.698 ( 11.367 -0.000 6.227) 12.961 5.339 ( 7.628 -0.000 -6.658) 10.125 9.685 ( -1.068 0.000 2.044) 2.306 9.838 ( 0.173 -0.000 -3.287) 3.291 10.087 ( 0.136 -0.000 1.534) 1.540 10.136 ( 0.874 -0.000 2.238) 2.402 ======================= Grid point 252 (91/155) ======================= q-point: (-0.50 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( -8.409 2.151 -1.122) 8.752 0.892 ( -8.957 -1.879 -1.822) 9.331 0.936 ( -4.674 0.716 0.941) 4.821 1.061 ( -7.890 -1.550 -0.598) 8.063 1.640 ( 0.149 -3.347 6.352) 7.182 2.022 ( -7.789 0.393 14.812) 16.739 2.136 ( -0.920 2.337 -11.958) 12.219 2.219 ( 0.006 4.064 -5.079) 6.505 2.663 ( 0.005 -3.948 -9.669) 10.444 2.831 ( -9.199 0.186 -4.633) 10.301 3.496 ( 0.102 -0.184 2.980) 2.987 3.523 ( 1.268 -0.875 0.940) 1.805 4.834 ( 5.707 -0.021 5.774) 8.119 5.428 ( 3.752 0.237 -6.224) 7.271 9.674 ( -0.541 -0.281 2.121) 2.206 9.835 ( 0.089 0.760 -3.546) 3.628 10.089 ( 0.046 -0.039 1.629) 1.630 10.151 ( 0.527 -0.545 1.815) 1.967 ======================= Grid point 253 (92/155) ======================= q-point: (-0.40 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 227 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.686 ( -0.000 2.093 -1.646) 2.663 0.799 ( 0.000 -1.231 -5.327) 5.467 0.885 ( -0.000 1.892 1.149) 2.213 1.059 ( 0.000 -2.951 0.788) 3.054 1.697 ( 0.000 -4.999 4.549) 6.759 1.955 ( -0.000 0.666 15.405) 15.420 2.085 ( -0.000 5.176 -13.223) 14.200 2.166 ( -0.000 3.350 -2.826) 4.382 2.723 ( 0.000 -4.896 -8.975) 10.223 2.757 ( -0.000 0.159 -4.548) 4.551 3.497 ( 0.000 -0.023 3.010) 3.010 3.549 ( 0.000 -1.456 0.500) 1.539 4.880 ( 0.000 -0.022 5.557) 5.557 5.452 ( -0.000 0.623 -6.024) 6.056 9.675 ( 0.000 -0.641 2.027) 2.126 9.822 ( -0.000 1.277 -3.429) 3.659 10.089 ( -0.000 0.182 1.767) 1.776 10.167 ( 0.000 -1.368 1.039) 1.718 ======================= Grid point 263 (93/155) ======================= q-point: (-0.50 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( 0.000 -0.000 -2.143) 2.143 0.781 ( 0.000 -0.000 -5.284) 5.284 0.931 ( 0.000 -0.000 2.484) 2.484 0.995 ( 0.000 -0.000 4.294) 4.294 1.618 ( 0.000 -0.000 6.833) 6.833 1.964 ( 0.000 -0.000 15.641) 15.641 2.145 ( 0.000 -0.000 -12.907) 12.907 2.251 ( 0.000 -0.000 -5.920) 5.920 2.634 ( 0.000 -0.000 -10.148) 10.148 2.758 ( 0.000 -0.000 -4.372) 4.372 3.498 ( 0.000 -0.000 3.080) 3.080 3.528 ( 0.000 -0.000 0.927) 0.927 4.880 ( 0.000 -0.000 5.643) 5.643 5.460 ( 0.000 -0.000 -6.086) 6.086 9.668 ( 0.000 -0.000 2.223) 2.223 9.841 ( 0.000 -0.000 -3.735) 3.735 10.089 ( 0.000 -0.000 1.618) 1.618 10.151 ( 0.000 -0.000 1.997) 1.997 ======================= Grid point 309 (94/155) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 124 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( 0.000 0.000 8.232) 8.232 0.835 ( 0.000 0.000 -7.049) 7.049 0.846 ( 0.000 0.000 11.748) 11.748 0.922 ( 0.000 0.000 10.640) 10.640 1.725 ( 0.000 0.000 -2.753) 2.753 1.973 ( 0.000 0.000 -12.765) 12.765 2.123 ( 0.000 0.000 12.380) 12.380 2.522 ( 0.000 0.000 -0.319) 0.319 2.541 ( 0.000 0.000 -8.956) 8.956 2.664 ( 0.000 0.000 -6.983) 6.983 3.409 ( 0.000 0.000 1.565) 1.565 3.416 ( 0.000 0.000 1.301) 1.301 4.988 ( 0.000 0.000 6.308) 6.308 5.251 ( 0.000 0.000 -6.769) 6.769 9.905 ( 0.000 0.000 1.568) 1.568 9.929 ( 0.000 0.000 0.634) 0.634 10.058 ( 0.000 0.000 4.106) 4.106 10.213 ( 0.000 0.000 -3.326) 3.326 ======================= Grid point 310 (95/155) ======================= q-point: ( 0.10 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 11.032 1.620 9.073) 14.375 0.781 ( 5.647 5.335 12.228) 14.487 0.967 ( 13.101 0.065 -5.561) 14.232 1.012 ( 2.830 -6.038 4.550) 8.072 1.716 ( -0.261 0.976 -2.330) 2.540 1.944 ( -0.325 4.179 -11.901) 12.618 2.191 ( 8.371 -0.503 12.278) 14.868 2.449 ( -4.216 -0.044 0.658) 4.267 2.658 ( 10.055 0.565 -8.586) 13.234 2.665 ( -0.176 -1.001 -6.883) 6.958 3.406 ( -0.205 -0.985 1.732) 2.003 3.435 ( -0.980 -2.870 0.200) 3.039 4.954 ( -4.353 -0.047 6.725) 8.011 5.236 ( -2.225 -0.213 -7.549) 7.872 9.887 ( -0.101 2.420 1.498) 2.848 9.909 ( -0.601 2.210 0.723) 2.402 10.065 ( -0.063 -1.060 3.765) 3.912 10.206 ( -1.608 -1.046 -2.887) 3.467 ======================= Grid point 311 (96/155) ======================= q-point: ( 0.20 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( 2.079 3.128 15.106) 15.566 0.988 ( 10.368 -2.935 4.206) 11.567 1.098 ( 5.440 -1.643 0.358) 5.694 1.205 ( 12.956 0.846 -5.192) 13.984 1.697 ( -0.215 1.283 -2.345) 2.682 1.863 ( -0.776 6.778 -10.389) 12.429 2.374 ( 3.726 -0.125 6.544) 7.531 2.430 ( 9.914 -1.934 7.442) 12.546 2.678 ( 1.004 -1.571 -5.693) 5.991 2.861 ( 16.011 1.073 -8.113) 17.982 3.430 ( -0.011 -2.446 0.694) 2.542 3.458 ( -0.325 -3.439 -1.086) 3.621 4.848 ( -9.053 0.082 7.842) 11.977 5.176 ( -5.934 -0.106 -8.939) 10.730 9.849 ( -0.125 2.928 1.107) 3.133 9.863 ( -0.892 2.798 0.798) 3.044 10.078 ( -0.069 -1.005 3.160) 3.317 10.189 ( -2.135 -1.024 -1.968) 3.079 ======================= Grid point 312 (97/155) ======================= q-point: ( 0.30 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 3.071 -1.985 12.278) 12.811 1.084 ( -0.930 -3.136 -0.640) 3.333 1.241 ( 9.790 1.039 1.693) 9.989 1.350 ( 6.791 0.801 -3.670) 7.761 1.677 ( 0.004 1.496 -4.393) 4.641 1.763 ( -0.848 6.318 -10.048) 11.899 2.360 ( -2.000 -1.176 6.862) 7.244 2.629 ( 2.260 -2.871 -5.602) 6.688 2.843 ( 21.137 0.096 7.124) 22.306 3.105 ( 14.653 1.230 -4.239) 15.304 3.449 ( -0.771 -2.376 1.192) 2.768 3.557 ( 7.490 -3.905 -5.450) 10.053 4.664 ( -13.614 0.392 9.424) 16.562 5.046 ( -10.196 0.160 -10.017) 14.294 9.814 ( -0.169 2.241 0.646) 2.338 9.818 ( -0.608 2.091 0.588) 2.255 10.088 ( 0.060 -0.692 2.532) 2.626 10.166 ( -1.875 -0.354 -0.961) 2.136 ======================= Grid point 313 (98/155) ======================= q-point: ( 0.40 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( 2.782 -3.724 8.667) 9.835 1.083 ( -1.601 -0.309 -0.181) 1.641 1.346 ( 4.587 0.520 1.243) 4.780 1.414 ( 2.664 0.464 -2.396) 3.613 1.661 ( 0.226 1.267 -7.105) 7.220 1.687 ( -0.635 3.490 -10.697) 11.270 2.350 ( -1.043 -1.016 8.775) 8.895 2.662 ( -0.379 -1.686 -7.544) 7.739 3.160 ( 14.090 0.936 4.441) 14.803 3.266 ( 7.301 0.019 -1.165) 7.394 3.502 ( 5.799 -1.961 4.471) 7.580 3.780 ( 12.960 -2.570 -9.413) 16.222 4.421 ( -14.874 0.642 11.377) 18.737 4.863 ( -11.362 0.386 -10.818) 15.693 9.786 ( -0.306 1.152 0.759) 1.413 9.795 ( -0.029 0.995 -0.133) 1.004 10.099 ( 0.329 -0.511 1.825) 1.923 10.141 ( -1.325 0.206 0.075) 1.343 ======================= Grid point 314 (99/155) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 0.000 -0.000 6.883) 6.883 1.064 ( 0.000 -0.000 0.949) 0.949 1.378 ( 0.000 -0.000 0.995) 0.995 1.431 ( 0.000 -0.000 -1.987) 1.987 1.656 ( -0.000 -0.000 -7.667) 7.667 1.658 ( 0.000 0.000 -11.697) 11.697 2.349 ( 0.000 -0.000 9.446) 9.446 2.669 ( 0.000 -0.000 -7.554) 7.554 3.243 ( 0.000 -0.000 2.372) 2.372 3.325 ( 0.000 -0.000 -1.922) 1.922 3.621 ( 0.000 -0.000 5.894) 5.894 3.920 ( 0.000 -0.000 -8.972) 8.972 4.267 ( 0.000 -0.000 12.406) 12.406 4.747 ( 0.000 -0.000 -11.241) 11.241 9.777 ( 0.000 -0.000 0.747) 0.747 9.789 ( 0.000 -0.000 -0.355) 0.355 10.109 ( 0.000 -0.000 1.124) 1.124 10.124 ( 0.000 -0.000 0.916) 0.916 ======================= Grid point 321 (100/155) ======================= q-point: ( 0.10 0.10 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 0.213 -0.000 10.166) 10.169 0.858 ( 3.882 -0.000 8.961) 9.766 1.073 ( 13.093 -0.000 5.217) 14.094 1.216 ( 12.899 -0.000 -5.541) 14.039 1.715 ( -0.600 0.000 -1.615) 1.723 1.968 ( -0.333 0.000 -12.531) 12.535 2.376 ( -4.435 0.000 2.716) 5.201 2.391 ( 16.124 -0.000 8.992) 18.462 2.654 ( 1.453 -0.000 -4.948) 5.157 2.882 ( 16.786 -0.000 -9.919) 19.498 3.395 ( 0.044 -0.000 1.063) 1.064 3.402 ( -0.667 0.000 1.053) 1.247 4.849 ( -8.885 0.000 7.750) 11.790 5.174 ( -5.684 0.000 -9.145) 10.767 9.898 ( -0.594 0.000 1.156) 1.300 9.906 ( -1.554 0.000 1.102) 1.905 10.060 ( 0.332 -0.000 3.100) 3.118 10.166 ( -2.193 0.000 -1.349) 2.574 ======================= Grid point 322 (101/155) ======================= q-point: ( 0.20 0.10 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( 1.583 5.660 11.678) 13.073 0.959 ( 0.103 -6.396 4.751) 7.968 1.263 ( 9.834 0.460 2.553) 10.170 1.364 ( 6.320 0.267 -3.660) 7.308 1.702 ( -0.507 0.429 -0.691) 0.958 1.928 ( -0.644 4.873 -11.579) 12.579 2.320 ( -3.596 -1.458 3.890) 5.495 2.554 ( 1.085 -2.130 -6.527) 6.951 2.845 ( 22.804 0.059 7.696) 24.068 3.153 ( 16.039 1.867 -5.757) 17.143 3.399 ( -0.374 -1.045 1.111) 1.570 3.450 ( 5.890 -3.477 -3.227) 7.563 4.671 ( -13.345 0.145 9.285) 16.258 5.050 ( -9.928 0.080 -10.348) 14.340 9.867 ( -1.983 1.314 1.218) 2.673 9.871 ( -1.060 1.728 0.674) 2.137 10.072 ( 0.564 -0.471 2.496) 2.602 10.143 ( -1.563 -1.012 -0.297) 1.886 ======================= Grid point 323 (102/155) ======================= q-point: ( 0.30 0.10 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( 2.744 1.255 10.746) 11.161 1.020 ( -0.912 -4.289 1.347) 4.587 1.369 ( 4.756 0.937 1.014) 4.952 1.426 ( 2.310 0.303 -2.115) 3.147 1.690 ( -0.132 0.686 -1.819) 1.948 1.837 ( -0.706 6.996 -10.818) 12.902 2.298 ( -2.478 -2.481 5.278) 6.337 2.583 ( -1.138 -3.815 -8.452) 9.343 3.197 ( 17.011 1.728 5.050) 17.829 3.288 ( 5.595 1.562 -0.178) 5.812 3.443 ( 5.799 -2.352 3.587) 7.213 3.687 ( 14.252 -4.178 -8.833) 17.280 4.434 ( -15.136 0.326 11.219) 18.843 4.871 ( -11.311 0.236 -11.031) 15.801 9.819 ( -1.738 1.224 1.086) 2.387 9.832 ( -0.971 1.665 0.114) 1.930 10.087 ( 0.642 -0.393 2.074) 2.206 10.135 ( -0.890 -0.610 0.204) 1.098 ======================= Grid point 324 (103/155) ======================= q-point: ( 0.40 0.10 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( 2.592 -1.987 8.207) 8.833 1.043 ( -1.097 -2.102 0.640) 2.456 1.396 ( 0.409 1.108 0.595) 1.322 1.438 ( -0.161 0.324 -1.601) 1.642 1.677 ( -0.013 1.213 -4.804) 4.955 1.743 ( -0.295 6.087 -11.287) 12.827 2.302 ( -1.430 -3.075 7.600) 8.322 2.619 ( -0.620 -3.726 -8.254) 9.078 3.267 ( -0.752 1.676 2.422) 3.040 3.334 ( 1.201 0.631 -1.252) 1.846 3.608 ( 3.397 -0.881 5.582) 6.594 3.882 ( 1.824 -2.805 -8.474) 9.110 4.262 ( -2.092 -0.272 12.786) 12.959 4.748 ( -1.052 0.095 -11.406) 11.454 9.784 ( -1.262 0.508 0.948) 1.658 9.802 ( -0.689 0.941 -0.393) 1.231 10.102 ( 0.677 -0.326 1.497) 1.675 10.129 ( -0.307 0.101 0.707) 0.777 ======================= Grid point 325 (104/155) ======================= q-point: (-0.50 0.10 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 0.229 -0.481 6.534) 6.556 1.053 ( 0.056 -1.633 0.791) 1.815 1.354 ( -4.019 1.052 0.922) 4.256 1.412 ( -2.854 0.234 -2.269) 3.654 1.658 ( -0.320 1.356 -7.628) 7.754 1.684 ( 0.410 3.015 -11.301) 11.704 2.326 ( -0.449 -2.846 9.254) 9.692 2.653 ( -0.035 -2.391 -7.811) 8.169 3.155 ( -13.468 0.503 4.785) 14.302 3.287 ( -6.361 1.571 -1.876) 6.816 3.535 ( -5.409 0.633 4.873) 7.307 3.802 ( -12.427 -0.941 -8.735) 15.219 4.403 ( 14.907 -0.730 11.572) 18.885 4.852 ( 11.245 -0.458 -10.777) 15.583 9.767 ( -0.839 -0.394 0.849) 1.257 9.785 ( -0.554 0.188 -0.616) 0.850 10.110 ( -0.012 0.222 1.341) 1.359 10.133 ( 1.055 -0.189 0.598) 1.227 ======================= Grid point 326 (105/155) ======================= q-point: (-0.40 0.10 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( -2.153 4.059 8.018) 9.242 1.093 ( 1.070 -2.412 -1.019) 2.829 1.236 ( -9.470 0.897 1.726) 9.668 1.334 ( -7.198 -0.193 -3.853) 8.167 1.644 ( -0.272 -0.222 -8.692) 8.699 1.675 ( 0.591 -0.195 -10.150) 10.169 2.356 ( 0.347 -1.852 9.507) 9.692 2.669 ( -1.232 -0.145 -6.116) 6.240 2.840 ( -21.621 -0.010 7.865) 23.007 3.103 ( -14.064 1.086 -4.200) 14.718 3.499 ( 0.949 1.301 1.374) 2.116 3.622 ( -8.057 0.996 -5.328) 9.711 4.652 ( 14.124 -0.477 9.609) 17.089 5.041 ( 10.725 -0.252 -9.797) 14.528 9.767 ( -0.482 -1.378 0.755) 1.643 9.780 ( -0.474 -0.714 -0.417) 0.953 10.104 ( 0.064 0.532 1.995) 2.065 10.160 ( 1.614 -0.572 -0.587) 1.810 ======================= Grid point 327 (106/155) ======================= q-point: (-0.30 0.10 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( -2.409 4.955 11.571) 12.815 1.024 ( -15.910 0.377 2.839) 16.166 1.129 ( 0.989 -0.050 -2.980) 3.140 1.176 ( -13.685 -0.851 -5.545) 14.790 1.655 ( -0.106 -1.721 -6.520) 6.745 1.710 ( 0.677 -3.746 -9.581) 10.310 2.375 ( -2.144 -0.535 9.031) 9.298 2.467 ( -14.191 0.984 10.637) 17.763 2.706 ( -0.498 0.096 -6.733) 6.752 2.851 ( -14.865 0.417 -7.135) 16.494 3.497 ( 0.614 2.307 0.305) 2.407 3.533 ( -0.728 2.045 -2.121) 3.035 4.845 ( 9.491 -0.122 8.078) 12.464 5.180 ( 6.576 0.228 -8.707) 10.913 9.783 ( -0.361 -2.016 0.589) 2.131 9.793 ( -0.071 -2.261 0.227) 2.273 10.099 ( 0.216 0.633 2.662) 2.745 10.195 ( 1.740 -0.539 -1.916) 2.644 ======================= Grid point 328 (107/155) ======================= q-point: (-0.20 0.10 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( -1.923 1.647 14.976) 15.188 0.746 ( -16.238 0.424 5.581) 17.176 0.944 ( -15.233 -1.304 -6.274) 16.526 1.125 ( 0.340 2.288 -2.933) 3.735 1.678 ( 0.030 -1.880 -3.806) 4.245 1.787 ( 0.514 -6.466 -9.393) 11.415 2.214 ( -8.245 1.296 12.814) 15.293 2.437 ( 1.737 -1.215 5.585) 5.974 2.651 ( -9.035 0.390 -8.207) 12.212 2.699 ( 0.254 1.149 -7.052) 7.150 3.461 ( -0.169 2.773 1.182) 3.019 3.518 ( 1.377 2.883 -1.956) 3.746 4.956 ( 4.552 0.122 6.954) 8.312 5.247 ( 2.652 0.581 -7.576) 8.048 9.810 ( -0.168 -2.871 1.029) 3.054 9.831 ( 0.173 -3.296 0.435) 3.329 10.093 ( 0.190 0.866 3.306) 3.423 10.224 ( 1.286 -0.070 -3.090) 3.348 ======================= Grid point 329 (108/155) ======================= q-point: (-0.10 0.10 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( -0.000 0.906 6.994) 7.053 0.671 ( 0.000 -4.726 17.439) 18.068 0.818 ( 0.000 -1.235 -6.631) 6.745 1.082 ( -0.000 4.954 0.505) 4.980 1.701 ( 0.000 -1.589 -2.518) 2.978 1.877 ( 0.000 -6.546 -10.394) 12.283 2.136 ( -0.000 0.966 12.682) 12.719 2.488 ( 0.000 -2.256 3.141) 3.868 2.557 ( -0.000 1.162 -8.856) 8.931 2.686 ( -0.000 1.372 -7.194) 7.324 3.428 ( -0.000 2.222 1.870) 2.904 3.488 ( -0.000 3.616 -1.509) 3.918 4.990 ( -0.000 0.154 6.444) 6.445 5.258 ( -0.000 0.568 -6.897) 6.921 9.849 ( 0.000 -3.299 1.471) 3.612 9.876 ( 0.000 -3.377 0.519) 3.416 10.082 ( -0.000 1.195 3.777) 3.961 10.232 ( -0.000 0.708 -3.609) 3.678 ======================= Grid point 332 (109/155) ======================= q-point: ( 0.20 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( 1.079 -0.000 7.532) 7.609 0.898 ( 0.528 -0.000 6.521) 6.542 1.382 ( 4.845 -0.000 1.271) 5.009 1.429 ( 2.105 -0.000 -2.179) 3.030 1.696 ( -0.377 0.000 1.182) 1.241 1.952 ( -0.645 0.000 -11.953) 11.970 2.256 ( -2.867 0.000 3.330) 4.394 2.521 ( -1.919 0.000 -9.026) 9.228 3.226 ( 19.715 -0.000 5.830) 20.559 3.316 ( 3.754 -0.000 0.731) 3.825 3.408 ( 4.393 -0.000 2.468) 5.038 3.618 ( 15.910 -0.000 -8.451) 18.016 4.438 ( -15.279 0.000 11.181) 18.933 4.874 ( -11.273 0.000 -11.165) 15.866 9.837 ( -2.492 0.000 1.372) 2.845 9.858 ( -1.755 0.000 0.021) 1.755 10.082 ( 0.886 -0.000 1.935) 2.128 10.123 ( -0.249 0.000 0.709) 0.751 ======================= Grid point 333 (110/155) ======================= q-point: ( 0.30 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 2.141 3.324 7.795) 8.740 0.957 ( 0.203 -4.429 3.198) 5.467 1.421 ( 0.592 0.649 0.237) 0.910 1.442 ( -0.370 -0.027 -1.409) 1.457 1.694 ( 0.106 0.069 1.162) 1.169 1.906 ( -0.657 5.002 -11.398) 12.465 2.231 ( -1.965 -1.903 3.150) 4.172 2.513 ( -1.544 -3.309 -9.446) 10.127 3.311 ( -2.067 1.282 2.421) 3.432 3.351 ( 1.605 0.481 0.190) 1.686 3.590 ( 7.203 -0.336 4.538) 8.520 3.804 ( 2.226 -2.394 -7.079) 7.797 4.257 ( -3.218 -0.110 13.153) 13.541 4.751 ( -1.664 0.071 -11.651) 11.770 9.796 ( -2.168 0.326 1.301) 2.549 9.826 ( -1.478 0.682 -0.553) 1.719 10.096 ( 0.813 -0.122 1.708) 1.896 10.127 ( 0.355 -0.146 0.847) 0.929 ======================= Grid point 334 (111/155) ======================= q-point: ( 0.40 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 2.121 0.621 7.004) 7.344 1.004 ( 0.095 -2.606 1.421) 2.970 1.385 ( -3.671 1.144 0.113) 3.847 1.416 ( -3.016 0.028 -1.641) 3.434 1.693 ( 0.304 0.839 -1.798) 2.007 1.822 ( -0.225 6.565 -11.524) 13.265 2.237 ( -1.386 -3.230 5.375) 6.423 2.552 ( -0.658 -5.004 -9.186) 10.481 3.177 ( -14.330 0.987 5.860) 15.513 3.335 ( -3.533 1.894 -2.348) 4.646 3.546 ( -5.574 0.695 4.349) 7.104 3.739 ( -12.349 -3.549 -6.210) 14.271 4.388 ( 15.165 -0.418 11.547) 19.066 4.841 ( 10.922 -0.300 -10.903) 15.436 9.764 ( -1.597 0.061 1.210) 2.005 9.798 ( -0.952 0.651 -1.016) 1.537 10.109 ( 0.533 -0.129 1.473) 1.572 10.134 ( 0.690 0.169 0.791) 1.063 ======================= Grid point 335 (112/155) ======================= q-point: (-0.50 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 0.514 0.104 5.811) 5.835 1.031 ( 0.043 -1.770 0.646) 1.885 1.270 ( -8.920 1.489 0.695) 9.070 1.337 ( -7.199 0.133 -2.957) 7.784 1.678 ( 0.047 1.953 -5.556) 5.889 1.745 ( 0.325 5.376 -11.797) 12.968 2.269 ( -0.705 -4.318 8.277) 9.362 2.609 ( -0.082 -4.444 -8.500) 9.592 2.850 ( -22.759 0.778 9.782) 24.785 3.151 ( -14.702 2.423 -5.194) 15.780 3.513 ( 0.688 -0.051 1.844) 1.969 3.608 ( -6.990 -1.827 -3.273) 7.932 4.642 ( 14.678 -0.340 9.655) 17.573 5.034 ( 11.330 -0.306 -9.743) 14.946 9.745 ( -1.090 -0.459 1.102) 1.617 9.778 ( -0.686 0.435 -1.208) 1.455 10.114 ( 0.199 0.219 1.563) 1.591 10.148 ( 1.124 -0.201 0.210) 1.161 ======================= Grid point 336 (113/155) ======================= q-point: (-0.40 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( -1.272 2.966 6.343) 7.117 1.023 ( -9.551 -0.410 -0.096) 9.560 1.089 ( -8.002 -1.131 -0.089) 8.082 1.182 ( -10.508 0.463 -4.026) 11.263 1.651 ( -0.104 1.744 -7.975) 8.164 1.699 ( 0.414 2.720 -11.164) 11.498 2.318 ( -0.283 -4.023 9.799) 10.597 2.493 ( -17.615 1.210 12.312) 21.525 2.666 ( -0.244 -3.364 -7.971) 8.655 2.878 ( -14.811 1.453 -7.140) 16.506 3.533 ( 1.239 0.468 0.397) 1.383 3.556 ( -1.435 -0.114 -0.900) 1.698 4.842 ( 10.011 -0.096 8.322) 13.019 5.186 ( 7.406 0.184 -8.699) 11.426 9.741 ( -0.652 -1.181 0.933) 1.640 9.766 ( -0.546 -0.067 -1.015) 1.154 10.112 ( 0.169 0.441 1.960) 2.017 10.174 ( 1.205 -0.828 -0.914) 1.724 ======================= Grid point 337 (114/155) ======================= q-point: (-0.30 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( -12.570 0.902 3.825) 13.171 0.777 ( -4.432 6.184 7.505) 10.687 0.909 ( -15.490 -1.339 -5.012) 16.335 1.136 ( 0.330 -1.236 -3.390) 3.623 1.639 ( -0.053 -0.223 -7.844) 7.847 1.690 ( 0.277 -0.543 -10.178) 10.196 2.252 ( -8.076 1.563 13.357) 15.687 2.379 ( -0.228 -3.552 9.776) 10.404 2.674 ( -7.729 1.078 -8.356) 11.433 2.700 ( -0.191 -1.383 -7.314) 7.446 3.520 ( -0.257 1.531 0.961) 1.825 3.563 ( 1.219 0.625 -1.337) 1.914 4.960 ( 4.854 0.151 7.315) 8.780 5.264 ( 3.244 0.705 -7.765) 8.445 9.754 ( -0.284 -1.837 0.725) 1.995 9.766 ( -0.263 -1.229 -0.471) 1.343 10.109 ( 0.146 0.477 2.457) 2.507 10.205 ( 0.876 -1.193 -2.152) 2.612 ======================= Grid point 338 (115/155) ======================= q-point: (-0.20 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( -0.000 1.404 4.191) 4.420 0.689 ( -0.000 5.278 12.932) 13.967 0.780 ( 0.000 -1.633 -5.601) 5.834 1.147 ( -0.000 0.401 -4.446) 4.464 1.653 ( 0.000 -1.828 -5.885) 6.162 1.722 ( 0.000 -4.061 -9.342) 10.187 2.169 ( -0.000 1.526 13.288) 13.375 2.422 ( 0.000 -3.011 8.310) 8.839 2.593 ( -0.000 1.460 -8.494) 8.618 2.710 ( -0.000 0.020 -7.317) 7.317 3.493 ( -0.000 2.355 1.388) 2.734 3.559 ( -0.000 1.684 -2.130) 2.715 4.995 ( -0.000 0.243 6.792) 6.797 5.277 ( -0.000 0.884 -7.217) 7.271 9.776 ( 0.000 -2.157 0.652) 2.253 9.792 ( 0.000 -2.832 0.173) 2.837 10.104 ( -0.000 0.585 2.974) 3.031 10.227 ( 0.000 -0.994 -3.057) 3.214 ======================= Grid point 343 (116/155) ======================= q-point: ( 0.30 0.30 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 2.266 -0.000 5.004) 5.493 0.919 ( 0.916 -0.000 4.367) 4.463 1.403 ( -3.544 0.000 -0.057) 3.545 1.414 ( -3.119 0.000 -1.494) 3.459 1.699 ( 0.540 -0.000 2.999) 3.047 1.929 ( -0.729 0.000 -11.296) 11.320 2.195 ( -1.131 0.000 1.224) 1.667 2.466 ( -1.350 0.000 -10.083) 10.173 3.192 ( -15.014 0.000 6.508) 16.364 3.362 ( -1.564 0.000 -2.061) 2.588 3.571 ( -4.755 0.000 2.587) 5.414 3.670 ( -13.685 0.000 -3.822) 14.208 4.382 ( 15.274 -0.000 11.465) 19.098 4.837 ( 10.725 -0.000 -10.985) 15.352 9.765 ( -1.875 0.000 1.417) 2.351 9.808 ( -1.163 0.000 -1.201) 1.672 10.107 ( 0.640 -0.000 1.683) 1.800 10.137 ( 0.809 -0.000 0.797) 1.135 ======================= Grid point 344 (117/155) ======================= q-point: ( 0.40 0.30 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( 1.467 2.580 5.358) 6.125 0.981 ( 1.040 -2.499 2.457) 3.656 1.301 ( -8.741 0.815 0.022) 8.779 1.336 ( -7.243 -0.173 -2.212) 7.575 1.708 ( 0.666 0.327 1.735) 1.887 1.890 ( -0.306 4.260 -11.281) 12.062 2.188 ( -0.899 -1.322 1.992) 2.555 2.478 ( -0.670 -4.360 -10.134) 11.052 2.869 ( -22.742 0.458 10.648) 25.116 3.207 ( -16.762 1.511 -7.203) 18.307 3.512 ( -0.580 0.402 2.050) 2.168 3.550 ( -3.395 -2.251 0.051) 4.074 4.636 ( 15.004 -0.110 9.585) 17.804 5.028 ( 11.713 -0.142 -9.733) 15.230 9.740 ( -1.343 -0.044 1.486) 2.004 9.791 ( -0.675 0.373 -1.676) 1.845 10.116 ( 0.404 -0.017 1.691) 1.739 10.149 ( 0.813 0.102 0.546) 0.985 ======================= Grid point 345 (118/155) ======================= q-point: (-0.50 0.30 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( -0.843 1.533 4.713) 5.027 1.001 ( -2.610 -1.197 0.143) 2.875 1.106 ( -13.321 1.450 0.880) 13.429 1.187 ( -10.517 -0.015 -2.500) 10.810 1.705 ( 0.355 1.617 -2.338) 2.865 1.823 ( 0.253 5.840 -11.753) 13.126 2.205 ( -0.634 -3.570 5.686) 6.744 2.522 ( -18.008 0.934 12.796) 22.111 2.542 ( -0.304 -5.931 -9.599) 11.288 2.912 ( -16.022 1.061 -7.492) 17.719 3.528 ( 1.377 -0.524 0.973) 1.765 3.541 ( -0.627 -0.757 0.590) 1.146 4.841 ( 10.387 -0.040 8.456) 13.394 5.189 ( 8.139 0.069 -8.751) 11.951 9.724 ( -0.854 -0.274 1.445) 1.701 9.776 ( -0.430 0.631 -1.843) 1.994 10.120 ( 0.212 0.126 1.727) 1.745 10.161 ( 0.762 -0.152 0.054) 0.779 ======================= Grid point 346 (119/155) ======================= q-point: (-0.40 0.30 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( -12.346 0.799 0.973) 12.410 0.867 ( -13.815 -0.894 -3.797) 14.355 0.921 ( -3.333 3.455 4.882) 6.847 1.099 ( -1.168 -0.854 -0.368) 1.492 1.680 ( 0.057 2.572 -6.110) 6.629 1.756 ( 0.252 5.173 -11.883) 12.963 2.255 ( -0.392 -4.585 9.047) 10.150 2.295 ( -8.510 0.674 13.568) 16.030 2.613 ( 0.107 -5.082 -9.025) 10.359 2.703 ( -8.348 0.846 -7.588) 11.313 3.538 ( -0.090 0.123 1.219) 1.229 3.559 ( 1.040 -0.691 -0.053) 1.250 4.964 ( 5.121 0.121 7.652) 9.209 5.280 ( 3.818 0.536 -8.008) 8.887 9.720 ( -0.412 -0.725 1.242) 1.496 9.762 ( -0.276 0.564 -1.636) 1.753 10.120 ( 0.107 0.316 1.872) 1.901 10.178 ( 0.546 -0.741 -0.773) 1.202 ======================= Grid point 347 (120/155) ======================= q-point: (-0.30 0.30 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( -0.000 1.422 1.407) 2.000 0.742 ( 0.000 -1.275 -4.409) 4.590 0.846 ( -0.000 5.535 6.839) 8.799 1.115 ( 0.000 -2.099 -2.053) 2.936 1.650 ( -0.000 1.875 -7.866) 8.086 1.706 ( -0.000 2.715 -11.273) 11.596 2.208 ( -0.000 1.459 13.719) 13.796 2.322 ( 0.000 -4.939 10.022) 11.173 2.625 ( -0.000 1.033 -7.903) 7.970 2.669 ( 0.000 -3.382 -8.198) 8.868 3.532 ( -0.000 0.728 1.465) 1.636 3.575 ( 0.000 -0.294 -0.840) 0.890 5.002 ( -0.000 0.230 7.211) 7.214 5.300 ( -0.000 0.842 -7.587) 7.634 9.730 ( 0.000 -1.377 0.966) 1.682 9.756 ( 0.000 -0.060 -1.144) 1.145 10.116 ( -0.000 0.404 2.134) 2.172 10.195 ( 0.000 -1.209 -1.656) 2.050 ======================= Grid point 354 (121/155) ======================= q-point: ( 0.40 0.40 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( -1.316 0.000 2.874) 3.161 0.964 ( -1.676 0.000 2.619) 3.109 1.129 ( -12.663 0.000 0.903) 12.695 1.184 ( -10.585 0.000 -1.894) 10.753 1.721 ( 0.668 -0.000 3.805) 3.863 1.912 ( -0.255 0.000 -10.638) 10.641 2.173 ( -0.355 0.000 -0.497) 0.611 2.436 ( -0.625 0.000 -10.630) 10.648 2.535 ( -18.088 0.000 12.926) 22.232 2.926 ( -16.824 0.000 -7.710) 18.506 3.520 ( 1.092 -0.000 1.350) 1.736 3.529 ( 0.429 -0.000 1.231) 1.303 4.840 ( 10.514 -0.000 8.489) 13.513 5.190 ( 8.435 -0.000 -8.768) 12.167 9.721 ( -0.881 0.000 1.715) 1.928 9.786 ( -0.316 0.000 -2.163) 2.186 10.121 ( 0.241 -0.000 1.852) 1.868 10.161 ( 0.602 -0.000 0.340) 0.691 ======================= Grid point 355 (122/155) ======================= q-point: (-0.50 0.40 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( -12.578 1.143 -0.453) 12.638 0.842 ( -13.454 -0.847 -2.574) 13.724 0.993 ( -2.056 2.238 4.808) 5.688 1.089 ( -1.523 -0.478 1.944) 2.516 1.726 ( 0.334 0.711 1.867) 2.026 1.888 ( 0.113 3.454 -10.995) 11.526 2.170 ( -0.263 -0.721 1.383) 1.582 2.315 ( -8.804 0.462 13.752) 16.335 2.467 ( -0.151 -5.018 -10.514) 11.651 2.718 ( -8.732 0.265 -7.330) 11.404 3.537 ( 0.375 -0.073 1.292) 1.347 3.541 ( 0.858 -0.496 0.827) 1.291 4.966 ( 5.265 0.045 7.847) 9.450 5.289 ( 4.186 0.194 -8.156) 9.170 9.712 ( -0.431 -0.083 1.767) 1.821 9.780 ( -0.140 0.503 -2.330) 2.388 10.123 ( 0.107 0.022 1.893) 1.896 10.169 ( 0.347 -0.071 0.081) 0.363 ======================= Grid point 356 (123/155) ======================= q-point: (-0.40 0.40 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( -0.000 1.081 -0.533) 1.205 0.716 ( 0.000 -0.798 -3.387) 3.480 0.948 ( -0.000 3.018 5.425) 6.208 1.086 ( 0.000 -0.248 1.265) 1.289 1.711 ( -0.000 1.990 -2.660) 3.323 1.829 ( -0.000 5.653 -11.832) 13.113 2.196 ( 0.000 -3.778 5.931) 7.032 2.238 ( -0.000 0.861 13.858) 13.885 2.541 ( 0.000 -6.195 -9.873) 11.656 2.644 ( -0.000 0.459 -7.345) 7.360 3.540 ( -0.000 0.060 1.496) 1.498 3.557 ( 0.000 -0.823 0.287) 0.871 5.006 ( -0.000 0.133 7.541) 7.542 5.318 ( -0.000 0.500 -7.870) 7.886 9.710 ( 0.000 -0.302 1.578) 1.607 9.770 ( -0.000 0.793 -2.122) 2.265 10.123 ( -0.000 0.144 1.855) 1.860 10.174 ( 0.000 -0.393 -0.335) 0.516 ======================= Grid point 366 (124/155) ======================= q-point: (-0.50 0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 124 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( 0.000 -0.000 -1.350) 1.350 0.703 ( -0.000 0.000 -2.852) 2.852 1.003 ( 0.000 -0.000 4.919) 4.919 1.077 ( 0.000 -0.000 3.415) 3.415 1.733 ( 0.000 -0.000 4.198) 4.198 1.910 ( 0.000 -0.000 -10.477) 10.477 2.168 ( 0.000 -0.000 -1.150) 1.150 2.249 ( 0.000 -0.000 13.870) 13.870 2.429 ( 0.000 -0.000 -10.948) 10.948 2.650 ( 0.000 -0.000 -7.120) 7.120 3.540 ( 0.000 -0.000 1.391) 1.391 3.544 ( 0.000 -0.000 0.757) 0.757 5.008 ( 0.000 -0.000 7.665) 7.665 5.324 ( 0.000 -0.000 -7.974) 7.974 9.708 ( 0.000 -0.000 1.902) 1.902 9.782 ( 0.000 -0.000 -2.520) 2.520 10.124 ( 0.000 -0.000 1.979) 1.979 10.171 ( 0.000 -0.000 0.117) 0.117 ======================= Grid point 412 (125/155) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( 0.000 0.000 -7.342) 7.342 0.699 ( 0.000 0.000 7.342) 7.342 1.001 ( 0.000 0.000 -3.029) 3.029 1.001 ( 0.000 0.000 3.029) 3.029 1.764 ( 0.000 0.000 -7.571) 7.571 1.764 ( 0.000 0.000 7.571) 7.571 2.349 ( 0.000 0.000 -11.127) 11.127 2.349 ( 0.000 0.000 11.127) 11.127 2.558 ( 0.000 0.000 -3.927) 3.927 2.558 ( 0.000 0.000 3.927) 3.927 3.426 ( 0.000 0.000 -0.229) 0.229 3.426 ( 0.000 0.000 0.229) 0.229 5.117 ( 0.000 0.000 -7.069) 7.069 5.117 ( 0.000 0.000 7.069) 7.069 9.927 ( 0.000 0.000 -0.724) 0.724 9.927 ( 0.000 0.000 0.724) 0.724 10.140 ( 0.000 0.000 -4.227) 4.227 10.140 ( 0.000 0.000 4.227) 4.227 ======================= Grid point 414 (126/155) ======================= q-point: ( 0.10 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( 13.644 0.109 -6.540) 15.131 0.834 ( 13.644 0.109 6.540) 15.131 0.998 ( 1.818 1.587 -6.895) 7.305 0.998 ( 1.818 1.587 6.895) 7.305 1.753 ( -0.139 1.773 -6.841) 7.068 1.753 ( -0.139 1.773 6.841) 7.068 2.400 ( 5.179 -0.826 -8.461) 9.955 2.400 ( 5.179 -0.826 8.461) 9.955 2.568 ( 1.971 -0.379 -1.911) 2.772 2.568 ( 1.971 -0.379 1.911) 2.772 3.430 ( -0.659 -1.415 -0.758) 1.735 3.430 ( -0.659 -1.415 0.758) 1.735 5.091 ( -3.436 -0.151 -7.532) 8.280 5.091 ( -3.436 -0.151 7.532) 8.280 9.908 ( -0.340 2.338 -0.682) 2.459 9.908 ( -0.340 2.338 0.682) 2.459 10.140 ( -0.683 -0.894 -3.883) 4.043 10.140 ( -0.683 -0.894 3.883) 4.043 ======================= Grid point 416 (127/155) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( 1.186 0.081 -10.168) 10.237 0.950 ( 1.186 0.081 10.168) 10.237 1.118 ( 13.799 1.178 -4.184) 14.467 1.118 ( 13.799 1.178 4.184) 14.467 1.711 ( -0.562 3.952 -4.678) 6.150 1.711 ( -0.562 3.952 4.678) 6.150 2.475 ( 0.406 -2.405 -4.028) 4.708 2.475 ( 0.406 -2.405 4.028) 4.708 2.698 ( 14.990 -0.055 -7.878) 16.934 2.698 ( 14.990 -0.055 7.878) 16.934 3.443 ( -0.590 -2.353 -0.649) 2.511 3.443 ( -0.590 -2.353 0.649) 2.511 5.007 ( -7.521 -0.087 -8.695) 11.497 5.007 ( -7.521 -0.087 8.695) 11.497 9.865 ( -0.547 3.007 -0.475) 3.093 9.865 ( -0.547 3.007 0.475) 3.093 10.139 ( -0.890 -0.865 -3.105) 3.344 10.139 ( -0.890 -0.865 3.105) 3.344 ======================= Grid point 418 (128/155) ======================= q-point: ( 0.30 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 0.706 -1.332 -11.045) 11.147 0.969 ( 0.706 -1.332 11.045) 11.147 1.288 ( 8.703 0.828 -2.986) 9.238 1.288 ( 8.703 0.828 2.986) 9.238 1.641 ( -0.847 4.850 -2.165) 5.378 1.641 ( -0.847 4.850 2.165) 5.378 2.498 ( -1.177 -2.857 -7.343) 7.967 2.498 ( -1.177 -2.857 7.343) 7.967 2.992 ( 19.894 0.525 -7.380) 21.226 2.992 ( 19.894 0.525 7.380) 21.226 3.482 ( 2.084 -2.889 -2.555) 4.384 3.482 ( 2.084 -2.889 2.555) 4.384 4.853 ( -11.721 0.192 -10.187) 15.531 4.853 ( -11.721 0.192 10.187) 15.531 9.822 ( -0.459 2.340 -0.191) 2.393 9.822 ( -0.459 2.340 0.191) 2.393 10.134 ( -0.720 -0.435 -2.182) 2.338 10.134 ( -0.720 -0.435 2.182) 2.338 ======================= Grid point 420 (129/155) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 0.671 -1.745 -8.589) 8.790 1.003 ( 0.671 -1.745 8.589) 8.790 1.376 ( 3.761 0.626 -1.726) 4.186 1.376 ( 3.761 0.626 1.726) 4.186 1.574 ( -0.620 3.280 -1.123) 3.522 1.574 ( -0.620 3.280 1.123) 3.522 2.513 ( -0.739 -1.835 -8.150) 8.387 2.513 ( -0.739 -1.835 8.150) 8.387 3.229 ( 9.083 0.704 -2.741) 9.513 3.229 ( 9.083 0.704 2.741) 9.513 3.617 ( 10.437 -2.371 -7.465) 13.049 3.617 ( 10.437 -2.371 7.465) 13.049 4.645 ( -12.747 0.447 -11.819) 17.389 4.645 ( -12.747 0.447 11.819) 17.389 9.794 ( -0.216 1.183 -0.109) 1.207 9.794 ( -0.216 1.183 0.109) 1.207 10.129 ( -0.388 -0.121 -1.219) 1.285 10.129 ( -0.388 -0.121 1.219) 1.285 ======================= Grid point 422 (130/155) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 0.000 -0.000 -6.455) 6.455 1.022 ( 0.000 -0.000 6.455) 6.455 1.400 ( 0.000 -0.000 -1.217) 1.217 1.400 ( 0.000 -0.000 1.217) 1.217 1.547 ( 0.000 -0.000 -1.555) 1.555 1.547 ( 0.000 -0.000 1.555) 1.555 2.519 ( 0.000 -0.000 -8.325) 8.325 2.519 ( 0.000 -0.000 8.325) 8.325 3.286 ( 0.000 -0.000 -2.143) 2.143 3.286 ( 0.000 -0.000 2.143) 2.143 3.754 ( 0.000 -0.000 -7.999) 7.999 3.754 ( 0.000 -0.000 7.999) 7.999 4.514 ( 0.000 -0.000 -12.931) 12.931 4.514 ( 0.000 -0.000 12.931) 12.931 9.785 ( 0.000 -0.000 -0.189) 0.189 9.785 ( 0.000 -0.000 0.189) 0.189 10.126 ( 0.000 -0.000 -0.569) 0.569 10.126 ( 0.000 -0.000 0.569) 0.569 ======================= Grid point 436 (131/155) ======================= q-point: ( 0.10 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( 1.378 -0.000 -0.009) 1.378 0.958 ( 1.378 -0.000 0.009) 1.378 1.136 ( 12.808 -0.000 -2.395) 13.030 1.136 ( 12.808 -0.000 2.395) 13.030 1.764 ( -0.019 0.000 -7.489) 7.489 1.764 ( -0.019 0.000 7.489) 7.489 2.440 ( -0.475 0.000 -3.109) 3.145 2.440 ( -0.475 0.000 3.109) 3.145 2.696 ( 15.467 -0.000 -8.676) 17.734 2.696 ( 15.467 -0.000 8.676) 17.734 3.409 ( -0.657 0.000 -0.252) 0.704 3.409 ( -0.657 0.000 0.252) 0.704 5.006 ( -7.335 0.000 -8.582) 11.290 5.006 ( -7.335 0.000 8.582) 11.290 9.913 ( -1.092 0.000 -0.314) 1.136 9.913 ( -1.092 0.000 0.314) 1.136 10.121 ( -0.756 0.000 -3.056) 3.149 10.121 ( -0.756 0.000 3.056) 3.149 ======================= Grid point 438 (132/155) ======================= q-point: ( 0.20 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( -0.124 0.218 -5.464) 5.470 0.959 ( -0.124 0.218 5.464) 5.470 1.305 ( 8.248 0.416 -2.436) 8.611 1.305 ( 8.248 0.416 2.436) 8.611 1.747 ( -0.207 2.570 -6.348) 6.852 1.747 ( -0.207 2.570 6.348) 6.852 2.422 ( -2.481 -2.134 -6.531) 7.305 2.422 ( -2.481 -2.134 6.531) 7.305 3.008 ( 21.919 0.535 -8.671) 23.578 3.008 ( 21.919 0.535 8.671) 23.578 3.417 ( 0.912 -1.670 -0.947) 2.125 3.417 ( 0.912 -1.670 0.947) 2.125 4.856 ( -11.429 0.065 -9.991) 15.181 4.856 ( -11.429 0.065 9.991) 15.181 9.878 ( -1.648 1.573 -0.043) 2.279 9.878 ( -1.648 1.573 0.043) 2.279 10.118 ( -0.350 -0.637 -2.127) 2.248 10.118 ( -0.350 -0.637 2.127) 2.248 ======================= Grid point 440 (133/155) ======================= q-point: ( 0.30 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( 0.302 -0.840 -7.620) 7.673 0.963 ( 0.302 -0.840 7.620) 7.673 1.392 ( 3.597 0.473 -1.522) 3.934 1.392 ( 3.597 0.473 1.522) 3.934 1.692 ( -0.568 4.822 -3.604) 6.047 1.692 ( -0.568 4.822 3.604) 6.047 2.427 ( -1.923 -4.088 -7.791) 9.006 2.427 ( -1.923 -4.088 7.791) 9.006 3.267 ( 9.390 2.114 -2.253) 9.885 3.267 ( 9.390 2.114 2.253) 9.885 3.538 ( 11.653 -3.412 -6.521) 13.783 3.538 ( 11.653 -3.412 6.521) 13.783 4.653 ( -12.812 0.227 -11.630) 17.305 4.653 ( -12.812 0.227 11.630) 17.305 9.832 ( -1.509 1.524 -0.244) 2.158 9.832 ( -1.509 1.524 0.244) 2.158 10.122 ( -0.039 -0.403 -1.457) 1.513 10.122 ( -0.039 -0.403 1.457) 1.513 ======================= Grid point 442 (134/155) ======================= q-point: ( 0.40 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( 0.464 -1.766 -7.004) 7.238 0.988 ( 0.464 -1.766 7.004) 7.238 1.414 ( 0.064 0.607 -1.127) 1.281 1.414 ( 0.064 0.607 1.127) 1.281 1.618 ( -0.501 4.897 -0.773) 4.983 1.618 ( -0.501 4.897 0.773) 4.983 2.459 ( -0.981 -4.296 -8.442) 9.523 2.459 ( -0.981 -4.296 8.442) 9.523 3.306 ( 0.208 1.408 -1.719) 2.232 3.306 ( 0.208 1.408 1.719) 2.232 3.730 ( 2.725 -1.713 -7.241) 7.924 3.730 ( 2.725 -1.713 7.241) 7.924 4.513 ( -1.406 -0.072 -13.045) 13.121 4.513 ( -1.406 -0.072 13.045) 13.121 9.796 ( -1.094 0.770 -0.361) 1.386 9.796 ( -1.094 0.770 0.361) 1.386 10.126 ( 0.193 -0.051 -0.855) 0.878 10.126 ( 0.193 -0.051 0.855) 0.878 ======================= Grid point 444 (135/155) ======================= q-point: (-0.50 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( -0.111 -1.146 -6.083) 6.191 1.012 ( -0.111 -1.146 6.083) 6.191 1.377 ( -3.714 0.711 -1.395) 4.031 1.377 ( -3.714 0.711 1.395) 4.031 1.564 ( 0.003 2.612 -1.160) 2.858 1.564 ( 0.003 2.612 1.160) 2.858 2.498 ( -0.168 -3.035 -8.579) 9.101 2.498 ( -0.168 -3.035 8.579) 9.101 3.234 ( -8.531 1.078 -3.527) 9.294 3.234 ( -8.531 1.078 3.527) 9.294 3.649 ( -9.442 0.182 -7.095) 11.812 3.649 ( -9.442 0.182 7.095) 11.812 4.631 ( 12.685 -0.584 -12.068) 17.518 4.631 ( 12.685 -0.584 12.068) 17.518 9.777 ( -0.759 -0.140 -0.353) 0.849 9.777 ( -0.759 -0.140 0.353) 0.849 10.130 ( 0.433 0.063 -0.742) 0.862 10.130 ( 0.433 0.063 0.742) 0.862 ======================= Grid point 446 (136/155) ======================= q-point: (-0.40 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( -0.796 0.724 -8.595) 8.662 1.007 ( -0.796 0.724 8.595) 8.662 1.274 ( -8.777 0.093 -2.377) 9.093 1.274 ( -8.777 0.093 2.377) 9.093 1.556 ( 0.464 -0.839 -1.764) 2.008 1.556 ( 0.464 -0.839 1.764) 2.008 2.527 ( 0.381 -1.082 -8.274) 8.353 2.527 ( 0.381 -1.082 8.274) 8.353 2.992 ( -18.777 0.686 -7.249) 20.139 2.992 ( -18.777 0.686 7.249) 20.139 3.541 ( -2.542 1.454 -3.143) 4.296 3.541 ( -2.542 1.454 3.143) 4.296 4.846 ( 12.248 -0.320 -10.450) 16.104 4.846 ( 12.248 -0.320 10.450) 16.104 9.776 ( -0.494 -1.183 -0.193) 1.297 9.776 ( -0.494 -1.183 0.193) 1.297 10.139 ( 0.664 0.012 -1.582) 1.716 10.139 ( 0.664 0.012 1.582) 1.716 ======================= Grid point 448 (137/155) ======================= q-point: (-0.30 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( -1.027 1.711 -12.279) 12.440 0.976 ( -1.027 1.711 12.279) 12.440 1.089 ( -14.747 -0.706 -3.885) 15.267 1.089 ( -14.747 -0.706 3.885) 15.267 1.597 ( 0.685 -3.849 -1.945) 4.367 1.597 ( 0.685 -3.849 1.945) 4.367 2.530 ( -0.608 1.167 -6.492) 6.624 2.530 ( -0.608 1.167 6.492) 6.624 2.698 ( -15.185 0.089 -8.060) 17.192 2.698 ( -15.185 0.089 8.060) 17.192 3.506 ( 0.444 2.196 -0.832) 2.391 3.506 ( 0.444 2.196 0.832) 2.391 5.010 ( 8.018 0.115 -8.976) 12.036 5.010 ( 8.018 0.115 8.976) 12.036 9.792 ( -0.210 -2.356 -0.333) 2.389 9.792 ( -0.210 -2.356 0.333) 2.389 10.150 ( 0.774 0.033 -2.642) 2.753 10.150 ( 0.774 0.033 2.642) 2.753 ======================= Grid point 450 (138/155) ======================= q-point: (-0.20 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( -14.967 -0.188 -5.726) 16.026 0.831 ( -14.967 -0.188 5.726) 16.026 0.961 ( -1.088 -0.327 -13.530) 13.578 0.961 ( -1.088 -0.327 13.530) 13.578 1.664 ( 0.457 -4.712 -3.123) 5.671 1.664 ( 0.457 -4.712 3.123) 5.671 2.437 ( -6.207 1.846 -9.623) 11.599 2.437 ( -6.207 1.846 9.623) 11.599 2.580 ( -1.495 0.214 -4.870) 5.099 2.580 ( -1.495 0.214 4.870) 5.099 3.487 ( 0.697 2.570 -1.464) 3.039 3.487 ( 0.697 2.570 1.464) 3.039 5.099 ( 3.676 0.385 -7.788) 8.620 5.099 ( 3.676 0.385 7.788) 8.620 9.828 ( 0.006 -3.308 -0.683) 3.378 9.828 ( 0.006 -3.308 0.683) 3.378 10.160 ( 0.587 0.318 -3.572) 3.634 10.160 ( 0.587 0.318 3.572) 3.634 ======================= Grid point 452 (139/155) ======================= q-point: (-0.10 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 0.000 -0.446 -6.617) 6.632 0.693 ( 0.000 -0.446 6.617) 6.632 0.967 ( 0.000 -1.627 -12.166) 12.274 0.967 ( 0.000 -1.627 12.166) 12.274 1.721 ( 0.000 -3.512 -5.166) 6.247 1.721 ( 0.000 -3.512 5.166) 6.247 2.365 ( -0.000 1.215 -11.205) 11.271 2.365 ( -0.000 1.215 11.205) 11.271 2.567 ( -0.000 0.636 -5.228) 5.266 2.567 ( -0.000 0.636 5.228) 5.266 3.461 ( -0.000 2.371 -1.537) 2.825 3.461 ( -0.000 2.371 1.537) 2.825 5.122 ( -0.000 0.364 -7.219) 7.228 5.122 ( -0.000 0.364 7.219) 7.228 9.872 ( 0.000 -3.472 -0.840) 3.572 9.872 ( 0.000 -3.472 0.840) 3.572 10.158 ( -0.000 0.800 -4.066) 4.143 10.158 ( -0.000 0.800 4.066) 4.143 ======================= Grid point 458 (140/155) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( -0.177 0.000 -1.269) 1.281 0.957 ( -0.177 0.000 1.269) 1.281 1.398 ( 3.465 -0.000 -0.927) 3.587 1.398 ( 3.465 -0.000 0.927) 3.587 1.764 ( 0.017 -0.000 -6.918) 6.918 1.764 ( 0.017 -0.000 6.918) 6.918 2.362 ( -2.857 0.000 -7.362) 7.897 2.362 ( -2.857 0.000 7.362) 7.897 3.307 ( 9.115 -0.000 -2.181) 9.372 3.307 ( 9.115 -0.000 2.181) 9.372 3.481 ( 12.602 -0.000 -5.628) 13.802 3.481 ( 12.602 -0.000 5.628) 13.802 4.656 ( -12.833 0.000 -11.571) 17.279 4.656 ( -12.833 0.000 11.571) 17.279 9.855 ( -2.313 0.000 -0.489) 2.364 9.855 ( -2.313 0.000 0.489) 2.364 10.115 ( 0.366 -0.000 -1.323) 1.372 10.115 ( 0.366 -0.000 1.323) 1.372 ======================= Grid point 460 (141/155) ======================= q-point: ( 0.30 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 0.469 -0.393 -3.458) 3.512 0.961 ( 0.469 -0.393 3.458) 3.512 1.424 ( 0.097 0.225 -0.455) 0.516 1.424 ( 0.097 0.225 0.455) 0.516 1.741 ( -0.158 3.468 -5.263) 6.305 1.741 ( -0.158 3.468 5.263) 6.305 2.344 ( -2.063 -3.456 -7.959) 8.919 2.344 ( -2.063 -3.456 7.959) 8.919 3.343 ( -0.112 1.098 -1.005) 1.493 3.343 ( -0.112 1.098 1.005) 1.493 3.685 ( 4.843 -1.314 -5.520) 7.460 3.685 ( 4.843 -1.314 5.520) 7.460 4.512 ( -2.248 -0.025 -13.214) 13.404 4.512 ( -2.248 -0.025 13.214) 13.404 9.815 ( -2.003 0.518 -0.699) 2.183 9.815 ( -2.003 0.518 0.699) 2.183 10.124 ( 0.568 -0.080 -0.995) 1.149 10.124 ( 0.568 -0.080 0.995) 1.149 ======================= Grid point 462 (142/155) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( 0.690 -0.858 -4.665) 4.793 0.979 ( 0.690 -0.858 4.665) 4.793 1.394 ( -3.491 0.494 -0.808) 3.618 1.394 ( -3.491 0.494 0.808) 3.618 1.679 ( -0.172 5.322 -2.538) 5.899 1.679 ( -0.172 5.322 2.538) 5.899 2.379 ( -1.052 -5.500 -8.705) 10.350 2.379 ( -1.052 -5.500 8.705) 10.350 3.273 ( -8.231 1.635 -4.168) 9.370 3.273 ( -8.231 1.635 4.168) 9.370 3.634 ( -8.672 -1.094 -4.936) 10.038 3.634 ( -8.672 -1.094 4.936) 10.038 4.618 ( 12.633 -0.406 -12.243) 17.596 4.618 ( 12.633 -0.406 12.243) 17.596 9.782 ( -1.407 0.359 -0.796) 1.656 9.782 ( -1.407 0.359 0.796) 1.656 10.133 ( 0.556 0.092 -0.834) 1.006 10.133 ( 0.556 0.092 0.834) 1.006 ======================= Grid point 464 (143/155) ======================= q-point: (-0.50 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( -0.119 -0.828 -5.099) 5.167 0.997 ( -0.119 -0.828 5.099) 5.167 1.293 ( -8.366 0.911 -1.746) 8.595 1.293 ( -8.366 0.911 1.746) 8.595 1.612 ( 0.092 4.690 -1.158) 4.832 1.612 ( 0.092 4.690 1.158) 4.832 2.439 ( -0.299 -5.396 -9.113) 10.595 2.439 ( -0.299 -5.396 9.113) 10.595 3.023 ( -18.746 1.479 -8.069) 20.462 3.023 ( -18.746 1.479 8.069) 20.462 3.554 ( -2.274 -0.254 -2.477) 3.372 3.554 ( -2.274 -0.254 2.477) 3.372 4.837 ( 12.858 -0.329 -10.586) 16.658 4.837 ( 12.858 -0.329 10.586) 16.658 9.761 ( -0.964 -0.054 -0.742) 1.218 9.761 ( -0.964 -0.054 0.742) 1.218 10.140 ( 0.549 0.113 -1.023) 1.166 10.140 ( 0.549 0.113 1.023) 1.166 ======================= Grid point 466 (144/155) ======================= q-point: (-0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( -3.324 -0.798 -5.595) 6.557 0.987 ( -3.324 -0.798 5.595) 6.557 1.107 ( -11.868 1.704 -3.328) 12.443 1.107 ( -11.868 1.704 3.328) 12.443 1.570 ( 0.250 2.149 -1.747) 2.781 1.570 ( 0.250 2.149 1.747) 2.781 2.498 ( 0.075 -3.834 -8.939) 9.726 2.498 ( 0.075 -3.834 8.939) 9.726 2.714 ( -16.283 1.151 -9.941) 19.113 2.714 ( -16.283 1.151 9.941) 19.113 3.542 ( 0.354 0.560 -0.588) 0.886 3.542 ( 0.354 0.560 0.588) 0.886 5.012 ( 8.673 0.069 -9.252) 12.682 5.012 ( 8.673 0.069 9.252) 12.682 9.753 ( -0.632 -0.737 -0.474) 1.080 9.753 ( -0.632 -0.737 0.474) 1.080 10.148 ( 0.536 -0.070 -1.722) 1.805 10.148 ( 0.536 -0.070 1.722) 1.805 ======================= Grid point 468 (145/155) ======================= q-point: (-0.30 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( -15.243 -0.602 -3.617) 15.678 0.820 ( -15.243 -0.602 3.617) 15.678 0.993 ( -0.770 2.181 -11.234) 11.469 0.993 ( -0.770 2.181 11.234) 11.469 1.570 ( 0.271 -1.438 -2.035) 2.507 1.570 ( 0.271 -1.438 2.035) 2.507 2.484 ( -6.615 1.607 -10.248) 12.303 2.484 ( -6.615 1.607 10.248) 12.303 2.556 ( -1.452 -2.418 -7.489) 8.002 2.556 ( -1.452 -2.418 7.489) 8.002 3.539 ( 0.632 1.332 -1.112) 1.847 3.539 ( 0.632 1.332 1.112) 1.847 5.110 ( 4.066 0.451 -8.178) 9.145 5.110 ( 4.066 0.451 8.178) 9.145 9.761 ( -0.283 -1.723 -0.236) 1.762 9.761 ( -0.283 -1.723 0.236) 1.762 10.158 ( 0.394 -0.265 -2.614) 2.657 10.158 ( 0.394 -0.265 2.614) 2.657 ======================= Grid point 470 (146/155) ======================= q-point: (-0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( 0.000 -0.468 -4.865) 4.887 0.680 ( 0.000 -0.468 4.865) 4.887 0.964 ( -0.000 1.498 -13.900) 13.980 0.964 ( -0.000 1.498 13.900) 13.980 1.609 ( 0.000 -4.115 -2.233) 4.682 1.609 ( 0.000 -4.115 2.233) 4.682 2.404 ( -0.000 1.704 -11.239) 11.367 2.404 ( -0.000 1.704 11.239) 11.367 2.572 ( 0.000 -0.799 -7.396) 7.439 2.572 ( 0.000 -0.799 7.396) 7.439 3.523 ( -0.000 2.108 -1.731) 2.728 3.523 ( -0.000 2.108 1.731) 2.728 5.134 ( -0.000 0.572 -7.601) 7.622 5.134 ( -0.000 0.572 7.601) 7.622 9.788 ( 0.000 -2.734 -0.525) 2.784 9.788 ( 0.000 -2.734 0.525) 2.784 10.165 ( 0.000 -0.184 -3.345) 3.350 10.165 ( 0.000 -0.184 3.345) 3.350 ======================= Grid point 480 (147/155) ======================= q-point: ( 0.30 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( 1.076 -0.000 -0.098) 1.081 0.971 ( 1.076 -0.000 0.098) 1.081 1.401 ( -3.389 0.000 -0.025) 3.389 1.401 ( -3.389 0.000 0.025) 3.389 1.765 ( 0.116 -0.000 -5.430) 5.431 1.765 ( 0.116 -0.000 5.430) 5.431 2.288 ( -1.691 0.000 -7.879) 8.059 2.288 ( -1.691 0.000 7.879) 8.059 3.298 ( -8.259 0.000 -4.578) 9.443 3.298 ( -8.259 0.000 4.578) 9.443 3.615 ( -8.260 0.000 -2.288) 8.571 3.615 ( -8.260 0.000 2.288) 8.571 4.613 ( 12.595 -0.000 -12.299) 17.604 4.613 ( 12.595 -0.000 12.299) 17.604 9.788 ( -1.668 0.000 -1.034) 1.963 9.788 ( -1.668 0.000 1.034) 1.963 10.134 ( 0.677 -0.000 -0.951) 1.168 10.134 ( 0.677 -0.000 0.951) 1.168 ======================= Grid point 482 (148/155) ======================= q-point: ( 0.40 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( 0.788 0.048 -2.365) 2.493 0.988 ( 0.788 0.048 2.365) 2.493 1.309 ( -8.045 0.348 -0.802) 8.093 1.309 ( -8.045 0.348 0.802) 8.093 1.741 ( 0.214 3.979 -3.797) 5.504 1.741 ( 0.214 3.979 3.797) 5.504 2.296 ( -0.992 -4.388 -8.444) 9.568 2.296 ( -0.992 -4.388 8.444) 9.568 3.054 ( -19.411 0.771 -8.840) 21.343 3.054 ( -19.411 0.771 8.840) 21.343 3.541 ( -1.579 -0.434 -0.966) 1.902 3.541 ( -1.579 -0.434 0.966) 1.902 4.831 ( 13.263 -0.138 -10.591) 16.973 4.831 ( 13.263 -0.138 10.591) 16.973 9.765 ( -1.109 0.160 -1.238) 1.669 9.765 ( -1.109 0.160 1.238) 1.669 10.143 ( 0.556 0.104 -1.032) 1.177 10.143 ( 0.556 0.104 1.032) 1.177 ======================= Grid point 484 (149/155) ======================= q-point: (-0.50 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( -3.911 0.069 -3.250) 5.086 0.974 ( -3.911 0.069 3.250) 5.086 1.144 ( -10.112 1.069 -2.629) 10.503 1.144 ( -10.112 1.069 2.629) 10.503 1.681 ( 0.215 5.509 -2.303) 5.975 1.681 ( 0.215 5.509 2.303) 5.975 2.357 ( -0.350 -6.387 -9.335) 11.316 2.357 ( -0.350 -6.387 9.335) 11.316 2.743 ( -16.655 0.954 -10.210) 19.559 2.743 ( -16.655 0.954 10.210) 19.559 3.542 ( 0.477 -0.291 -0.423) 0.701 3.542 ( 0.477 -0.291 0.423) 0.701 5.013 ( 9.237 0.021 -9.401) 13.180 5.013 ( 9.237 0.021 9.401) 13.180 9.748 ( -0.694 0.152 -1.226) 1.416 9.748 ( -0.694 0.152 1.226) 1.416 10.149 ( 0.415 0.131 -1.223) 1.298 10.149 ( 0.415 0.131 1.223) 1.298 ======================= Grid point 486 (150/155) ======================= q-point: (-0.40 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( -14.155 -0.204 -2.342) 14.349 0.809 ( -14.155 -0.204 2.342) 14.349 1.043 ( -1.224 1.737 -6.094) 6.454 1.043 ( -1.224 1.737 6.094) 6.454 1.617 ( 0.125 4.645 -1.857) 5.004 1.617 ( 0.125 4.645 1.857) 5.004 2.436 ( 0.023 -5.944 -9.574) 11.270 2.436 ( 0.023 -5.944 9.574) 11.270 2.529 ( -8.448 1.010 -10.757) 13.715 2.529 ( -8.448 1.010 10.757) 13.715 3.554 ( 0.562 -0.020 -0.487) 0.744 3.554 ( 0.562 -0.020 0.487) 0.744 5.120 ( 4.468 0.341 -8.535) 9.640 5.120 ( 4.468 0.341 8.535) 9.640 9.740 ( -0.363 -0.147 -0.939) 1.017 9.740 ( -0.363 -0.147 0.939) 1.017 10.154 ( 0.258 -0.013 -1.639) 1.659 10.154 ( 0.258 -0.013 1.639) 1.659 ======================= Grid point 488 (151/155) ======================= q-point: (-0.30 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( 0.000 -0.176 -2.922) 2.927 0.672 ( 0.000 -0.176 2.922) 2.927 1.013 ( -0.000 1.849 -8.793) 8.985 1.013 ( -0.000 1.849 8.793) 8.985 1.575 ( -0.000 1.971 -1.950) 2.773 1.575 ( -0.000 1.971 1.950) 2.773 2.445 ( -0.000 1.420 -11.012) 11.104 2.445 ( -0.000 1.420 11.012) 11.104 2.506 ( 0.000 -4.524 -9.096) 10.159 2.506 ( 0.000 -4.524 9.096) 10.159 3.556 ( -0.000 0.501 -1.092) 1.201 3.556 ( -0.000 0.501 1.092) 1.201 5.149 ( -0.000 0.547 -8.053) 8.071 5.149 ( -0.000 0.547 8.053) 8.071 9.743 ( 0.000 -0.845 -0.490) 0.977 9.743 ( 0.000 -0.845 0.490) 0.977 10.158 ( 0.000 -0.223 -2.192) 2.203 10.158 ( 0.000 -0.223 2.192) 2.203 ======================= Grid point 502 (152/155) ======================= q-point: ( 0.40 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( -4.082 0.000 -0.935) 4.188 0.979 ( -4.082 0.000 0.935) 4.188 1.158 ( -9.318 0.000 -1.614) 9.457 1.158 ( -9.318 0.000 1.614) 9.457 1.774 ( 0.408 -0.000 -3.643) 3.666 1.774 ( 0.408 -0.000 3.643) 3.666 2.251 ( -0.725 0.000 -7.948) 7.981 2.251 ( -0.725 0.000 7.948) 7.981 2.756 ( -16.903 0.000 -10.198) 19.741 2.756 ( -16.903 0.000 10.198) 19.741 3.537 ( 0.610 -0.000 -0.344) 0.700 3.537 ( 0.610 -0.000 0.344) 0.700 5.014 ( 9.459 -0.000 -9.438) 13.362 5.014 ( 9.459 -0.000 9.438) 13.362 9.752 ( -0.656 0.000 -1.567) 1.699 9.752 ( -0.656 0.000 1.567) 1.699 10.152 ( 0.392 -0.000 -1.209) 1.271 10.152 ( 0.392 -0.000 1.209) 1.271 ======================= Grid point 504 (153/155) ======================= q-point: (-0.50 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( -13.994 0.068 -0.956) 14.027 0.808 ( -13.994 0.068 0.956) 14.027 1.083 ( -0.839 1.105 -3.205) 3.492 1.083 ( -0.839 1.105 3.205) 3.492 1.750 ( 0.235 4.289 -3.088) 5.290 1.750 ( 0.235 4.289 3.088) 5.290 2.277 ( -0.255 -4.938 -8.744) 10.045 2.277 ( -0.255 -4.938 8.744) 10.045 2.548 ( -8.606 0.403 -10.521) 13.599 2.548 ( -8.606 0.403 10.521) 13.599 3.549 ( 0.574 -0.187 -0.083) 0.609 3.549 ( 0.574 -0.187 0.083) 0.609 5.126 ( 4.721 0.125 -8.738) 9.932 5.126 ( 4.721 0.125 8.738) 9.932 9.743 ( -0.310 0.197 -1.643) 1.683 9.743 ( -0.310 0.197 1.643) 1.683 10.156 ( 0.205 0.087 -1.336) 1.355 10.156 ( 0.205 0.087 1.336) 1.355 ======================= Grid point 506 (154/155) ======================= q-point: (-0.40 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( -0.000 0.028 -1.362) 1.362 0.670 ( -0.000 0.028 1.362) 1.362 1.059 ( -0.000 1.815 -4.670) 5.011 1.059 ( -0.000 1.815 4.670) 5.011 1.686 ( -0.000 5.639 -2.488) 6.164 1.686 ( -0.000 5.639 2.488) 6.164 2.353 ( 0.000 -6.750 -9.593) 11.730 2.353 ( 0.000 -6.750 9.593) 11.730 2.473 ( -0.000 0.751 -10.660) 10.687 2.473 ( -0.000 0.751 10.660) 10.687 3.557 ( 0.000 -0.235 -0.382) 0.449 3.557 ( 0.000 -0.235 0.382) 0.449 5.160 ( -0.000 0.324 -8.406) 8.412 5.160 ( -0.000 0.324 8.406) 8.412 9.737 ( -0.000 0.212 -1.398) 1.414 9.737 ( -0.000 0.212 1.398) 1.414 10.156 ( -0.000 0.076 -1.471) 1.473 10.156 ( -0.000 0.076 1.471) 1.473 ======================= Grid point 526 (155/155) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( 0.000 -0.000 -0.510) 0.510 0.671 ( 0.000 -0.000 0.510) 0.510 1.088 ( 0.000 -0.000 -2.688) 2.688 1.088 ( 0.000 -0.000 2.688) 2.688 1.782 ( 0.000 -0.000 -2.984) 2.984 1.782 ( 0.000 -0.000 2.984) 2.984 2.240 ( 0.000 -0.000 -7.995) 7.995 2.240 ( 0.000 -0.000 7.995) 7.995 2.483 ( 0.000 -0.000 -10.493) 10.493 2.483 ( 0.000 -0.000 10.493) 10.493 3.553 ( 0.000 -0.000 -0.001) 0.001 3.553 ( 0.000 -0.000 0.001) 0.001 5.165 ( 0.000 -0.000 -8.538) 8.538 5.165 ( 0.000 -0.000 8.538) 8.538 9.742 ( 0.000 -0.000 -1.811) 1.811 9.742 ( 0.000 -0.000 1.811) 1.811 10.158 ( 0.000 -0.000 -1.377) 1.377 10.158 ( 0.000 -0.000 1.377) 1.377 =================== 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 3/14400 10.0 106.106 47.646 40.085 0.000 0.000 -0.000 3/14400 20.0 40.713 15.211 15.002 0.000 0.000 -0.000 3/14400 30.0 21.325 8.033 8.800 0.000 0.000 -0.000 3/14400 40.0 13.751 5.286 6.252 0.000 0.000 -0.000 3/14400 50.0 10.066 3.920 4.883 0.000 0.000 -0.000 3/14400 60.0 7.954 3.118 4.027 0.000 0.000 -0.000 3/14400 70.0 6.595 2.594 3.437 0.000 0.000 -0.000 3/14400 80.0 5.648 2.225 3.004 0.000 0.000 -0.000 3/14400 90.0 4.948 1.951 2.672 0.000 0.000 -0.000 3/14400 100.0 4.409 1.739 2.408 0.000 0.000 -0.000 3/14400 110.0 3.979 1.570 2.193 0.000 0.000 -0.000 3/14400 120.0 3.629 1.432 2.014 0.000 0.000 -0.000 3/14400 130.0 3.337 1.318 1.864 0.000 0.000 -0.000 3/14400 140.0 3.089 1.220 1.734 0.000 0.000 -0.000 3/14400 150.0 2.877 1.137 1.622 0.000 0.000 -0.000 3/14400 160.0 2.693 1.065 1.524 0.000 0.000 -0.000 3/14400 170.0 2.531 1.001 1.438 0.000 0.000 -0.000 3/14400 180.0 2.388 0.945 1.361 0.000 0.000 -0.000 3/14400 190.0 2.261 0.895 1.292 0.000 0.000 -0.000 3/14400 200.0 2.146 0.850 1.229 0.000 0.000 -0.000 3/14400 210.0 2.043 0.810 1.173 0.000 0.000 -0.000 3/14400 220.0 1.950 0.773 1.122 0.000 0.000 -0.000 3/14400 230.0 1.864 0.740 1.075 0.000 0.000 -0.000 3/14400 240.0 1.786 0.709 1.032 0.000 0.000 -0.000 3/14400 250.0 1.715 0.681 0.992 0.000 0.000 -0.000 3/14400 260.0 1.649 0.655 0.955 0.000 0.000 -0.000 3/14400 270.0 1.588 0.631 0.921 0.000 0.000 -0.000 3/14400 280.0 1.531 0.609 0.889 0.000 0.000 -0.000 3/14400 290.0 1.478 0.588 0.860 0.000 0.000 -0.000 3/14400 300.0 1.429 0.569 0.832 0.000 0.000 -0.000 3/14400 310.0 1.383 0.551 0.807 0.000 0.000 -0.000 3/14400 320.0 1.340 0.534 0.782 0.000 0.000 -0.000 3/14400 330.0 1.299 0.518 0.759 0.000 0.000 -0.000 3/14400 340.0 1.261 0.503 0.738 0.000 0.000 -0.000 3/14400 350.0 1.225 0.489 0.718 0.000 0.000 -0.000 3/14400 360.0 1.191 0.475 0.698 0.000 0.000 -0.000 3/14400 370.0 1.159 0.463 0.680 0.000 0.000 -0.000 3/14400 380.0 1.129 0.451 0.663 0.000 0.000 -0.000 3/14400 390.0 1.100 0.440 0.647 0.000 0.000 -0.000 3/14400 400.0 1.073 0.429 0.631 0.000 0.000 -0.000 3/14400 410.0 1.047 0.418 0.616 0.000 0.000 -0.000 3/14400 420.0 1.022 0.409 0.602 0.000 0.000 -0.000 3/14400 430.0 0.998 0.399 0.588 0.000 0.000 -0.000 3/14400 440.0 0.976 0.390 0.576 0.000 0.000 -0.000 3/14400 450.0 0.954 0.382 0.563 0.000 0.000 -0.000 3/14400 460.0 0.933 0.374 0.551 0.000 0.000 -0.000 3/14400 470.0 0.914 0.366 0.540 0.000 0.000 -0.000 3/14400 480.0 0.895 0.359 0.529 0.000 0.000 -0.000 3/14400 490.0 0.877 0.351 0.519 0.000 0.000 -0.000 3/14400 500.0 0.859 0.344 0.509 0.000 0.000 -0.000 3/14400 510.0 0.842 0.338 0.499 0.000 0.000 -0.000 3/14400 520.0 0.826 0.331 0.490 0.000 0.000 -0.000 3/14400 530.0 0.811 0.325 0.481 0.000 0.000 -0.000 3/14400 540.0 0.796 0.319 0.472 0.000 0.000 -0.000 3/14400 550.0 0.782 0.314 0.464 0.000 0.000 -0.000 3/14400 560.0 0.768 0.308 0.456 0.000 0.000 -0.000 3/14400 570.0 0.754 0.303 0.448 0.000 0.000 -0.000 3/14400 580.0 0.741 0.298 0.441 0.000 0.000 -0.000 3/14400 590.0 0.729 0.293 0.434 0.000 0.000 -0.000 3/14400 600.0 0.717 0.288 0.427 0.000 0.000 -0.000 3/14400 610.0 0.705 0.283 0.420 0.000 0.000 -0.000 3/14400 620.0 0.694 0.279 0.413 0.000 0.000 -0.000 3/14400 630.0 0.683 0.275 0.407 0.000 0.000 -0.000 3/14400 640.0 0.672 0.270 0.401 0.000 0.000 -0.000 3/14400 650.0 0.662 0.266 0.395 0.000 0.000 -0.000 3/14400 660.0 0.652 0.262 0.389 0.000 0.000 -0.000 3/14400 670.0 0.642 0.259 0.383 0.000 0.000 -0.000 3/14400 680.0 0.633 0.255 0.378 0.000 0.000 -0.000 3/14400 690.0 0.624 0.251 0.373 0.000 0.000 -0.000 3/14400 700.0 0.615 0.248 0.367 0.000 0.000 -0.000 3/14400 710.0 0.606 0.244 0.362 0.000 0.000 -0.000 3/14400 720.0 0.598 0.241 0.357 0.000 0.000 -0.000 3/14400 730.0 0.590 0.238 0.353 0.000 0.000 -0.000 3/14400 740.0 0.582 0.235 0.348 0.000 0.000 -0.000 3/14400 750.0 0.574 0.231 0.344 0.000 0.000 -0.000 3/14400 760.0 0.567 0.228 0.339 0.000 0.000 -0.000 3/14400 770.0 0.560 0.226 0.335 0.000 0.000 -0.000 3/14400 780.0 0.552 0.223 0.331 0.000 0.000 -0.000 3/14400 790.0 0.545 0.220 0.327 0.000 0.000 -0.000 3/14400 800.0 0.539 0.217 0.323 0.000 0.000 -0.000 3/14400 810.0 0.532 0.215 0.319 0.000 0.000 -0.000 3/14400 820.0 0.526 0.212 0.315 0.000 0.000 -0.000 3/14400 830.0 0.519 0.210 0.311 0.000 0.000 -0.000 3/14400 840.0 0.513 0.207 0.308 0.000 0.000 -0.000 3/14400 850.0 0.507 0.205 0.304 0.000 0.000 -0.000 3/14400 860.0 0.501 0.202 0.301 0.000 0.000 -0.000 3/14400 870.0 0.496 0.200 0.297 0.000 0.000 -0.000 3/14400 880.0 0.490 0.198 0.294 0.000 0.000 -0.000 3/14400 890.0 0.485 0.196 0.291 0.000 0.000 -0.000 3/14400 900.0 0.479 0.194 0.288 0.000 0.000 -0.000 3/14400 910.0 0.474 0.191 0.285 0.000 0.000 -0.000 3/14400 920.0 0.469 0.189 0.282 0.000 0.000 -0.000 3/14400 930.0 0.464 0.187 0.279 0.000 0.000 -0.000 3/14400 940.0 0.459 0.185 0.276 0.000 0.000 -0.000 3/14400 950.0 0.454 0.184 0.273 0.000 0.000 -0.000 3/14400 960.0 0.449 0.182 0.270 0.000 0.000 -0.000 3/14400 970.0 0.445 0.180 0.268 0.000 0.000 -0.000 3/14400 980.0 0.440 0.178 0.265 0.000 0.000 -0.000 3/14400 990.0 0.436 0.176 0.262 0.000 0.000 -0.000 3/14400 1000.0 0.432 0.175 0.260 0.000 0.000 -0.000 3/14400 Thermal conductivity related properties were written into "kappa-m10108.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:15:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|