----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:51:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.207159275000000 2.207159275000000 7.267178510000000 b 2.207159275000000 -2.207159275000000 7.267178510000000 c 2.207159275000000 2.207159275000000 -7.267178510000000 Atomic positions (fractional): *1 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 2 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 *3 H 0.15674005694242 0.15674005694242 0.00000000000000 1.008 4 H 0.84325994305758 0.84325994305758 0.00000000000000 1.008 *5 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 *6 Rb 0.35190850104317 0.35190850104317 0.00000000000000 85.468 7 Rb 0.64809149895683 0.64809149895683 0.00000000000000 85.468 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.414318549999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.414318549999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.534357020000000 Atomic positions (fractional): *1 H 0.00000000000000 0.50000000000000 0.00000000000000 1.008 > 1 2 H 0.50000000000000 0.00000000000000 0.00000000000000 1.008 > 2 *3 H 0.00000000000000 0.00000000000000 0.15674005694242 1.008 > 3 4 H 0.50000000000000 0.50000000000000 0.34325994305758 1.008 > 4 5 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 > 1 6 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 > 2 7 H 0.50000000000000 0.50000000000000 0.65674005694242 1.008 > 3 8 H 0.00000000000000 0.00000000000000 0.84325994305758 1.008 > 4 *9 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 5 10 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 5 *11 Rb 0.00000000000000 0.00000000000000 0.35190850104317 85.468 > 6 12 Rb 0.50000000000000 0.50000000000000 0.14809149895683 85.468 > 7 13 Rb 0.50000000000000 0.50000000000000 0.85190850104317 85.468 > 6 14 Rb 0.00000000000000 0.00000000000000 0.64809149895683 85.468 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.242955649999997 0.000000000000000 0.000000000000000 b 0.000000000000000 13.242955649999997 0.000000000000000 c 0.000000000000000 0.000000000000000 14.534357020000000 Atomic positions (fractional): *1 H 0.00000000000000 0.16666666666667 0.00000000000000 1.008 > 1 2 H 0.33333333333333 0.16666666666667 0.00000000000000 1.008 > 1 3 H 0.66666666666667 0.16666666666667 0.00000000000000 1.008 > 1 4 H 0.00000000000000 0.50000000000000 0.00000000000000 1.008 > 1 5 H 0.33333333333333 0.50000000000000 0.00000000000000 1.008 > 1 6 H 0.66666666666667 0.50000000000000 0.00000000000000 1.008 > 1 7 H 0.00000000000000 0.83333333333333 0.00000000000000 1.008 > 1 8 H 0.33333333333333 0.83333333333333 0.00000000000000 1.008 > 1 9 H 0.66666666666667 0.83333333333333 0.00000000000000 1.008 > 1 10 H 0.16666666666667 0.00000000000000 0.00000000000000 1.008 > 2 11 H 0.50000000000000 0.00000000000000 0.00000000000000 1.008 > 2 12 H 0.83333333333333 0.00000000000000 0.00000000000000 1.008 > 2 13 H 0.16666666666667 0.33333333333333 0.00000000000000 1.008 > 2 14 H 0.50000000000000 0.33333333333333 0.00000000000000 1.008 > 2 15 H 0.83333333333333 0.33333333333333 0.00000000000000 1.008 > 2 16 H 0.16666666666667 0.66666666666667 0.00000000000000 1.008 > 2 17 H 0.50000000000000 0.66666666666667 0.00000000000000 1.008 > 2 18 H 0.83333333333333 0.66666666666667 0.00000000000000 1.008 > 2 *19 H 0.00000000000000 0.00000000000000 0.15674005694242 1.008 > 3 20 H 0.33333333333333 0.00000000000000 0.15674005694242 1.008 > 3 21 H 0.66666666666667 0.00000000000000 0.15674005694242 1.008 > 3 22 H 0.00000000000000 0.33333333333333 0.15674005694242 1.008 > 3 23 H 0.33333333333333 0.33333333333333 0.15674005694242 1.008 > 3 24 H 0.66666666666667 0.33333333333333 0.15674005694242 1.008 > 3 25 H 0.00000000000000 0.66666666666667 0.15674005694242 1.008 > 3 26 H 0.33333333333333 0.66666666666667 0.15674005694242 1.008 > 3 27 H 0.66666666666667 0.66666666666667 0.15674005694242 1.008 > 3 28 H 0.16666666666667 0.16666666666667 0.34325994305758 1.008 > 4 29 H 0.50000000000000 0.16666666666667 0.34325994305758 1.008 > 4 30 H 0.83333333333333 0.16666666666667 0.34325994305758 1.008 > 4 31 H 0.16666666666667 0.50000000000000 0.34325994305758 1.008 > 4 32 H 0.50000000000000 0.50000000000000 0.34325994305758 1.008 > 4 33 H 0.83333333333333 0.50000000000000 0.34325994305758 1.008 > 4 34 H 0.16666666666667 0.83333333333333 0.34325994305758 1.008 > 4 35 H 0.50000000000000 0.83333333333333 0.34325994305758 1.008 > 4 36 H 0.83333333333333 0.83333333333333 0.34325994305758 1.008 > 4 37 H 0.16666666666667 0.00000000000000 0.50000000000000 1.008 > 1 38 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 > 1 39 H 0.83333333333333 0.00000000000000 0.50000000000000 1.008 > 1 40 H 0.16666666666667 0.33333333333333 0.50000000000000 1.008 > 1 41 H 0.50000000000000 0.33333333333333 0.50000000000000 1.008 > 1 42 H 0.83333333333333 0.33333333333333 0.50000000000000 1.008 > 1 43 H 0.16666666666667 0.66666666666667 0.50000000000000 1.008 > 1 44 H 0.50000000000000 0.66666666666667 0.50000000000000 1.008 > 1 45 H 0.83333333333333 0.66666666666667 0.50000000000000 1.008 > 1 46 H 0.00000000000000 0.16666666666667 0.50000000000000 1.008 > 2 47 H 0.33333333333333 0.16666666666667 0.50000000000000 1.008 > 2 48 H 0.66666666666667 0.16666666666667 0.50000000000000 1.008 > 2 49 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 > 2 50 H 0.33333333333333 0.50000000000000 0.50000000000000 1.008 > 2 51 H 0.66666666666667 0.50000000000000 0.50000000000000 1.008 > 2 52 H 0.00000000000000 0.83333333333333 0.50000000000000 1.008 > 2 53 H 0.33333333333333 0.83333333333333 0.50000000000000 1.008 > 2 54 H 0.66666666666667 0.83333333333333 0.50000000000000 1.008 > 2 55 H 0.16666666666667 0.16666666666667 0.65674005694242 1.008 > 3 56 H 0.50000000000000 0.16666666666667 0.65674005694242 1.008 > 3 57 H 0.83333333333333 0.16666666666667 0.65674005694242 1.008 > 3 58 H 0.16666666666667 0.50000000000000 0.65674005694242 1.008 > 3 59 H 0.50000000000000 0.50000000000000 0.65674005694242 1.008 > 3 60 H 0.83333333333333 0.50000000000000 0.65674005694242 1.008 > 3 61 H 0.16666666666667 0.83333333333333 0.65674005694242 1.008 > 3 62 H 0.50000000000000 0.83333333333333 0.65674005694242 1.008 > 3 63 H 0.83333333333333 0.83333333333333 0.65674005694242 1.008 > 3 64 H 0.00000000000000 0.00000000000000 0.84325994305758 1.008 > 4 65 H 0.33333333333333 0.00000000000000 0.84325994305758 1.008 > 4 66 H 0.66666666666667 0.00000000000000 0.84325994305758 1.008 > 4 67 H 0.00000000000000 0.33333333333333 0.84325994305758 1.008 > 4 68 H 0.33333333333333 0.33333333333333 0.84325994305758 1.008 > 4 69 H 0.66666666666667 0.33333333333333 0.84325994305758 1.008 > 4 70 H 0.00000000000000 0.66666666666667 0.84325994305758 1.008 > 4 71 H 0.33333333333333 0.66666666666667 0.84325994305758 1.008 > 4 72 H 0.66666666666667 0.66666666666667 0.84325994305758 1.008 > 4 *73 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 5 74 Ca 0.33333333333333 0.00000000000000 0.00000000000000 40.078 > 5 75 Ca 0.66666666666667 0.00000000000000 0.00000000000000 40.078 > 5 76 Ca 0.00000000000000 0.33333333333333 0.00000000000000 40.078 > 5 77 Ca 0.33333333333333 0.33333333333333 0.00000000000000 40.078 > 5 78 Ca 0.66666666666667 0.33333333333333 0.00000000000000 40.078 > 5 79 Ca 0.00000000000000 0.66666666666667 0.00000000000000 40.078 > 5 80 Ca 0.33333333333333 0.66666666666667 0.00000000000000 40.078 > 5 81 Ca 0.66666666666667 0.66666666666667 0.00000000000000 40.078 > 5 82 Ca 0.16666666666667 0.16666666666667 0.50000000000000 40.078 > 5 83 Ca 0.50000000000000 0.16666666666667 0.50000000000000 40.078 > 5 84 Ca 0.83333333333333 0.16666666666667 0.50000000000000 40.078 > 5 85 Ca 0.16666666666667 0.50000000000000 0.50000000000000 40.078 > 5 86 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 5 87 Ca 0.83333333333333 0.50000000000000 0.50000000000000 40.078 > 5 88 Ca 0.16666666666667 0.83333333333333 0.50000000000000 40.078 > 5 89 Ca 0.50000000000000 0.83333333333333 0.50000000000000 40.078 > 5 90 Ca 0.83333333333333 0.83333333333333 0.50000000000000 40.078 > 5 *91 Rb 0.00000000000000 0.00000000000000 0.35190850104317 85.468 > 6 92 Rb 0.33333333333333 0.00000000000000 0.35190850104317 85.468 > 6 93 Rb 0.66666666666667 0.00000000000000 0.35190850104317 85.468 > 6 94 Rb 0.00000000000000 0.33333333333333 0.35190850104317 85.468 > 6 95 Rb 0.33333333333333 0.33333333333333 0.35190850104317 85.468 > 6 96 Rb 0.66666666666667 0.33333333333333 0.35190850104317 85.468 > 6 97 Rb 0.00000000000000 0.66666666666667 0.35190850104317 85.468 > 6 98 Rb 0.33333333333333 0.66666666666667 0.35190850104317 85.468 > 6 99 Rb 0.66666666666667 0.66666666666667 0.35190850104317 85.468 > 6 100 Rb 0.16666666666667 0.16666666666667 0.14809149895683 85.468 > 7 101 Rb 0.50000000000000 0.16666666666667 0.14809149895683 85.468 > 7 102 Rb 0.83333333333333 0.16666666666667 0.14809149895683 85.468 > 7 103 Rb 0.16666666666667 0.50000000000000 0.14809149895683 85.468 > 7 104 Rb 0.50000000000000 0.50000000000000 0.14809149895683 85.468 > 7 105 Rb 0.83333333333333 0.50000000000000 0.14809149895683 85.468 > 7 106 Rb 0.16666666666667 0.83333333333333 0.14809149895683 85.468 > 7 107 Rb 0.50000000000000 0.83333333333333 0.14809149895683 85.468 > 7 108 Rb 0.83333333333333 0.83333333333333 0.14809149895683 85.468 > 7 109 Rb 0.16666666666667 0.16666666666667 0.85190850104317 85.468 > 6 110 Rb 0.50000000000000 0.16666666666667 0.85190850104317 85.468 > 6 111 Rb 0.83333333333333 0.16666666666667 0.85190850104317 85.468 > 6 112 Rb 0.16666666666667 0.50000000000000 0.85190850104317 85.468 > 6 113 Rb 0.50000000000000 0.50000000000000 0.85190850104317 85.468 > 6 114 Rb 0.83333333333333 0.50000000000000 0.85190850104317 85.468 > 6 115 Rb 0.16666666666667 0.83333333333333 0.85190850104317 85.468 > 6 116 Rb 0.50000000000000 0.83333333333333 0.85190850104317 85.468 > 6 117 Rb 0.83333333333333 0.83333333333333 0.85190850104317 85.468 > 6 118 Rb 0.00000000000000 0.00000000000000 0.64809149895683 85.468 > 7 119 Rb 0.33333333333333 0.00000000000000 0.64809149895683 85.468 > 7 120 Rb 0.66666666666667 0.00000000000000 0.64809149895683 85.468 > 7 121 Rb 0.00000000000000 0.33333333333333 0.64809149895683 85.468 > 7 122 Rb 0.33333333333333 0.33333333333333 0.64809149895683 85.468 > 7 123 Rb 0.66666666666667 0.33333333333333 0.64809149895683 85.468 > 7 124 Rb 0.00000000000000 0.66666666666667 0.64809149895683 85.468 > 7 125 Rb 0.33333333333333 0.66666666666667 0.64809149895683 85.468 > 7 126 Rb 0.66666666666667 0.66666666666667 0.64809149895683 85.468 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1557581 0.0000000 0.0000000 0.0000000 3.1557581 0.0000000 0.0000000 0.0000000 3.1237706 -------------------------- Born effective charges -------------------------- 1 H -0.8608204 0.0000000 0.0000000 0.0000000 -1.0837199 0.0000000 0.0000000 0.0000000 -0.7754673 2 H -1.0837199 0.0000000 0.0000000 0.0000000 -0.8608204 0.0000000 0.0000000 0.0000000 -0.7754673 3 H -0.9462314 0.0000000 0.0000000 0.0000000 -0.9462314 0.0000000 0.0000000 0.0000000 -1.0594540 4 H -0.9462314 0.0000000 0.0000000 0.0000000 -0.9462314 0.0000000 0.0000000 0.0000000 -1.0594540 5 Ca 1.7386553 0.0000000 0.0000000 0.0000000 1.7386553 0.0000000 0.0000000 0.0000000 1.5407277 6 Rb 1.0491739 0.0000000 0.0000000 0.0000000 1.0491739 0.0000000 0.0000000 0.0000000 1.0645574 7 Rb 1.0491739 0.0000000 0.0000000 0.0000000 1.0491739 0.0000000 0.0000000 0.0000000 1.0645574 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 378/378 Permutation basis: 5061/5061 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 352 Number of blocks in projector: 358 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: 144 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 92 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 80 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 34 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (352, 343), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (34, 34), data: True |-- (80, 80), data: True |-- (92, 88), data: True |-- (144, 139), data: True ----- Solver_atoms: 1 -- 126 / 126 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.349 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.373 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 378/378 Permutation basis: 5061/5061 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 352 Number of blocks in projector: 358 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: 144 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 92 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 80 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 34 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (352, 343), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (34, 34), data: True |-- (80, 80), data: True |-- (92, 88), data: True |-- (144, 139), 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 2026-01-08 05:51:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:51:54]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.207159275000000 2.207159275000000 7.267178510000000 b 2.207159275000000 -2.207159275000000 7.267178510000000 c 2.207159275000000 2.207159275000000 -7.267178510000000 Atomic positions (fractional): 1 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 2 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 3 H 0.15674005694242 0.15674005694242 0.00000000000000 1.008 4 H 0.84325994305758 0.84325994305758 0.00000000000000 1.008 5 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 6 Rb 0.35190850104317 0.35190850104317 0.00000000000000 85.468 7 Rb 0.64809149895683 0.64809149895683 0.00000000000000 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.242955649999997 0.000000000000000 0.000000000000000 b 0.000000000000000 13.242955649999997 0.000000000000000 c 0.000000000000000 0.000000000000000 14.534357020000000 Atomic positions (fractional): 1 H 0.00000000000000 0.16666666666667 0.00000000000000 1.008 > 1 2 H 0.33333333333333 0.16666666666667 0.00000000000000 1.008 > 1 3 H 0.66666666666667 0.16666666666667 0.00000000000000 1.008 > 1 4 H 0.00000000000000 0.50000000000000 0.00000000000000 1.008 > 1 5 H 0.33333333333333 0.50000000000000 0.00000000000000 1.008 > 1 6 H 0.66666666666667 0.50000000000000 0.00000000000000 1.008 > 1 7 H 0.00000000000000 0.83333333333333 0.00000000000000 1.008 > 1 8 H 0.33333333333333 0.83333333333333 0.00000000000000 1.008 > 1 9 H 0.66666666666667 0.83333333333333 0.00000000000000 1.008 > 1 10 H 0.16666666666667 0.00000000000000 0.00000000000000 1.008 > 10 11 H 0.50000000000000 0.00000000000000 0.00000000000000 1.008 > 10 12 H 0.83333333333333 0.00000000000000 0.00000000000000 1.008 > 10 13 H 0.16666666666667 0.33333333333333 0.00000000000000 1.008 > 10 14 H 0.50000000000000 0.33333333333333 0.00000000000000 1.008 > 10 15 H 0.83333333333333 0.33333333333333 0.00000000000000 1.008 > 10 16 H 0.16666666666667 0.66666666666667 0.00000000000000 1.008 > 10 17 H 0.50000000000000 0.66666666666667 0.00000000000000 1.008 > 10 18 H 0.83333333333333 0.66666666666667 0.00000000000000 1.008 > 10 19 H 0.00000000000000 0.00000000000000 0.15674005694242 1.008 > 19 20 H 0.33333333333333 0.00000000000000 0.15674005694242 1.008 > 19 21 H 0.66666666666667 0.00000000000000 0.15674005694242 1.008 > 19 22 H 0.00000000000000 0.33333333333333 0.15674005694242 1.008 > 19 23 H 0.33333333333333 0.33333333333333 0.15674005694242 1.008 > 19 24 H 0.66666666666667 0.33333333333333 0.15674005694242 1.008 > 19 25 H 0.00000000000000 0.66666666666667 0.15674005694242 1.008 > 19 26 H 0.33333333333333 0.66666666666667 0.15674005694242 1.008 > 19 27 H 0.66666666666667 0.66666666666667 0.15674005694242 1.008 > 19 28 H 0.16666666666667 0.16666666666667 0.34325994305758 1.008 > 28 29 H 0.50000000000000 0.16666666666667 0.34325994305758 1.008 > 28 30 H 0.83333333333333 0.16666666666667 0.34325994305758 1.008 > 28 31 H 0.16666666666667 0.50000000000000 0.34325994305758 1.008 > 28 32 H 0.50000000000000 0.50000000000000 0.34325994305758 1.008 > 28 33 H 0.83333333333333 0.50000000000000 0.34325994305758 1.008 > 28 34 H 0.16666666666667 0.83333333333333 0.34325994305758 1.008 > 28 35 H 0.50000000000000 0.83333333333333 0.34325994305758 1.008 > 28 36 H 0.83333333333333 0.83333333333333 0.34325994305758 1.008 > 28 37 H 0.16666666666667 0.00000000000000 0.50000000000000 1.008 > 1 38 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 > 1 39 H 0.83333333333333 0.00000000000000 0.50000000000000 1.008 > 1 40 H 0.16666666666667 0.33333333333333 0.50000000000000 1.008 > 1 41 H 0.50000000000000 0.33333333333333 0.50000000000000 1.008 > 1 42 H 0.83333333333333 0.33333333333333 0.50000000000000 1.008 > 1 43 H 0.16666666666667 0.66666666666667 0.50000000000000 1.008 > 1 44 H 0.50000000000000 0.66666666666667 0.50000000000000 1.008 > 1 45 H 0.83333333333333 0.66666666666667 0.50000000000000 1.008 > 1 46 H 0.00000000000000 0.16666666666667 0.50000000000000 1.008 > 10 47 H 0.33333333333333 0.16666666666667 0.50000000000000 1.008 > 10 48 H 0.66666666666667 0.16666666666667 0.50000000000000 1.008 > 10 49 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 > 10 50 H 0.33333333333333 0.50000000000000 0.50000000000000 1.008 > 10 51 H 0.66666666666667 0.50000000000000 0.50000000000000 1.008 > 10 52 H 0.00000000000000 0.83333333333333 0.50000000000000 1.008 > 10 53 H 0.33333333333333 0.83333333333333 0.50000000000000 1.008 > 10 54 H 0.66666666666667 0.83333333333333 0.50000000000000 1.008 > 10 55 H 0.16666666666667 0.16666666666667 0.65674005694242 1.008 > 19 56 H 0.50000000000000 0.16666666666667 0.65674005694242 1.008 > 19 57 H 0.83333333333333 0.16666666666667 0.65674005694242 1.008 > 19 58 H 0.16666666666667 0.50000000000000 0.65674005694242 1.008 > 19 59 H 0.50000000000000 0.50000000000000 0.65674005694242 1.008 > 19 60 H 0.83333333333333 0.50000000000000 0.65674005694242 1.008 > 19 61 H 0.16666666666667 0.83333333333333 0.65674005694242 1.008 > 19 62 H 0.50000000000000 0.83333333333333 0.65674005694242 1.008 > 19 63 H 0.83333333333333 0.83333333333333 0.65674005694242 1.008 > 19 64 H 0.00000000000000 0.00000000000000 0.84325994305758 1.008 > 28 65 H 0.33333333333333 0.00000000000000 0.84325994305758 1.008 > 28 66 H 0.66666666666667 0.00000000000000 0.84325994305758 1.008 > 28 67 H 0.00000000000000 0.33333333333333 0.84325994305758 1.008 > 28 68 H 0.33333333333333 0.33333333333333 0.84325994305758 1.008 > 28 69 H 0.66666666666667 0.33333333333333 0.84325994305758 1.008 > 28 70 H 0.00000000000000 0.66666666666667 0.84325994305758 1.008 > 28 71 H 0.33333333333333 0.66666666666667 0.84325994305758 1.008 > 28 72 H 0.66666666666667 0.66666666666667 0.84325994305758 1.008 > 28 73 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 73 74 Ca 0.33333333333333 0.00000000000000 0.00000000000000 40.078 > 73 75 Ca 0.66666666666667 0.00000000000000 0.00000000000000 40.078 > 73 76 Ca 0.00000000000000 0.33333333333333 0.00000000000000 40.078 > 73 77 Ca 0.33333333333333 0.33333333333333 0.00000000000000 40.078 > 73 78 Ca 0.66666666666667 0.33333333333333 0.00000000000000 40.078 > 73 79 Ca 0.00000000000000 0.66666666666667 0.00000000000000 40.078 > 73 80 Ca 0.33333333333333 0.66666666666667 0.00000000000000 40.078 > 73 81 Ca 0.66666666666667 0.66666666666667 0.00000000000000 40.078 > 73 82 Ca 0.16666666666667 0.16666666666667 0.50000000000000 40.078 > 73 83 Ca 0.50000000000000 0.16666666666667 0.50000000000000 40.078 > 73 84 Ca 0.83333333333333 0.16666666666667 0.50000000000000 40.078 > 73 85 Ca 0.16666666666667 0.50000000000000 0.50000000000000 40.078 > 73 86 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 73 87 Ca 0.83333333333333 0.50000000000000 0.50000000000000 40.078 > 73 88 Ca 0.16666666666667 0.83333333333333 0.50000000000000 40.078 > 73 89 Ca 0.50000000000000 0.83333333333333 0.50000000000000 40.078 > 73 90 Ca 0.83333333333333 0.83333333333333 0.50000000000000 40.078 > 73 91 Rb 0.00000000000000 0.00000000000000 0.35190850104317 85.468 > 91 92 Rb 0.33333333333333 0.00000000000000 0.35190850104317 85.468 > 91 93 Rb 0.66666666666667 0.00000000000000 0.35190850104317 85.468 > 91 94 Rb 0.00000000000000 0.33333333333333 0.35190850104317 85.468 > 91 95 Rb 0.33333333333333 0.33333333333333 0.35190850104317 85.468 > 91 96 Rb 0.66666666666667 0.33333333333333 0.35190850104317 85.468 > 91 97 Rb 0.00000000000000 0.66666666666667 0.35190850104317 85.468 > 91 98 Rb 0.33333333333333 0.66666666666667 0.35190850104317 85.468 > 91 99 Rb 0.66666666666667 0.66666666666667 0.35190850104317 85.468 > 91 100 Rb 0.16666666666667 0.16666666666667 0.14809149895683 85.468 > 100 101 Rb 0.50000000000000 0.16666666666667 0.14809149895683 85.468 > 100 102 Rb 0.83333333333333 0.16666666666667 0.14809149895683 85.468 > 100 103 Rb 0.16666666666667 0.50000000000000 0.14809149895683 85.468 > 100 104 Rb 0.50000000000000 0.50000000000000 0.14809149895683 85.468 > 100 105 Rb 0.83333333333333 0.50000000000000 0.14809149895683 85.468 > 100 106 Rb 0.16666666666667 0.83333333333333 0.14809149895683 85.468 > 100 107 Rb 0.50000000000000 0.83333333333333 0.14809149895683 85.468 > 100 108 Rb 0.83333333333333 0.83333333333333 0.14809149895683 85.468 > 100 109 Rb 0.16666666666667 0.16666666666667 0.85190850104317 85.468 > 91 110 Rb 0.50000000000000 0.16666666666667 0.85190850104317 85.468 > 91 111 Rb 0.83333333333333 0.16666666666667 0.85190850104317 85.468 > 91 112 Rb 0.16666666666667 0.50000000000000 0.85190850104317 85.468 > 91 113 Rb 0.50000000000000 0.50000000000000 0.85190850104317 85.468 > 91 114 Rb 0.83333333333333 0.50000000000000 0.85190850104317 85.468 > 91 115 Rb 0.16666666666667 0.83333333333333 0.85190850104317 85.468 > 91 116 Rb 0.50000000000000 0.83333333333333 0.85190850104317 85.468 > 91 117 Rb 0.83333333333333 0.83333333333333 0.85190850104317 85.468 > 91 118 Rb 0.00000000000000 0.00000000000000 0.64809149895683 85.468 > 100 119 Rb 0.33333333333333 0.00000000000000 0.64809149895683 85.468 > 100 120 Rb 0.66666666666667 0.00000000000000 0.64809149895683 85.468 > 100 121 Rb 0.00000000000000 0.33333333333333 0.64809149895683 85.468 > 100 122 Rb 0.33333333333333 0.33333333333333 0.64809149895683 85.468 > 100 123 Rb 0.66666666666667 0.33333333333333 0.64809149895683 85.468 > 100 124 Rb 0.00000000000000 0.66666666666667 0.64809149895683 85.468 > 100 125 Rb 0.33333333333333 0.66666666666667 0.64809149895683 85.468 > 100 126 Rb 0.66666666666667 0.66666666666667 0.64809149895683 85.468 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1557581 0.0000000 0.0000000 0.0000000 3.1557581 0.0000000 0.0000000 0.0000000 3.1237706 -------------------------- Born effective charges -------------------------- 1 H -0.8608204 0.0000000 0.0000000 0.0000000 -1.0837199 0.0000000 0.0000000 0.0000000 -0.7754673 2 H -1.0837199 0.0000000 0.0000000 0.0000000 -0.8608204 0.0000000 0.0000000 0.0000000 -0.7754673 3 H -0.9462314 0.0000000 0.0000000 0.0000000 -0.9462314 0.0000000 0.0000000 0.0000000 -1.0594540 4 H -0.9462314 0.0000000 0.0000000 0.0000000 -0.9462314 0.0000000 0.0000000 0.0000000 -1.0594540 5 Ca 1.7386553 0.0000000 0.0000000 0.0000000 1.7386553 0.0000000 0.0000000 0.0000000 1.5407277 6 Rb 1.0491739 0.0000000 0.0000000 0.0000000 1.0491739 0.0000000 0.0000000 0.0000000 1.0645574 7 Rb 1.0491739 0.0000000 0.0000000 0.0000000 1.0491739 0.0000000 0.0000000 0.0000000 1.0645574 ---------------------------------------------------------------------------- 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[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 91, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:52:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:52:02]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.207159275000000 2.207159275000000 7.267178510000000 b 2.207159275000000 -2.207159275000000 7.267178510000000 c 2.207159275000000 2.207159275000000 -7.267178510000000 Atomic positions (fractional): 1 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 2 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 3 H 0.15674005694242 0.15674005694242 0.00000000000000 1.008 4 H 0.84325994305758 0.84325994305758 0.00000000000000 1.008 5 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 6 Rb 0.35190850104317 0.35190850104317 0.00000000000000 85.468 7 Rb 0.64809149895683 0.64809149895683 0.00000000000000 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.242955649999997 0.000000000000000 0.000000000000000 b 0.000000000000000 13.242955649999997 0.000000000000000 c 0.000000000000000 0.000000000000000 14.534357020000000 Atomic positions (fractional): 1 H 0.00000000000000 0.16666666666667 0.00000000000000 1.008 > 1 2 H 0.33333333333333 0.16666666666667 0.00000000000000 1.008 > 1 3 H 0.66666666666667 0.16666666666667 0.00000000000000 1.008 > 1 4 H 0.00000000000000 0.50000000000000 0.00000000000000 1.008 > 1 5 H 0.33333333333333 0.50000000000000 0.00000000000000 1.008 > 1 6 H 0.66666666666667 0.50000000000000 0.00000000000000 1.008 > 1 7 H 0.00000000000000 0.83333333333333 0.00000000000000 1.008 > 1 8 H 0.33333333333333 0.83333333333333 0.00000000000000 1.008 > 1 9 H 0.66666666666667 0.83333333333333 0.00000000000000 1.008 > 1 10 H 0.16666666666667 0.00000000000000 0.00000000000000 1.008 > 10 11 H 0.50000000000000 0.00000000000000 0.00000000000000 1.008 > 10 12 H 0.83333333333333 0.00000000000000 0.00000000000000 1.008 > 10 13 H 0.16666666666667 0.33333333333333 0.00000000000000 1.008 > 10 14 H 0.50000000000000 0.33333333333333 0.00000000000000 1.008 > 10 15 H 0.83333333333333 0.33333333333333 0.00000000000000 1.008 > 10 16 H 0.16666666666667 0.66666666666667 0.00000000000000 1.008 > 10 17 H 0.50000000000000 0.66666666666667 0.00000000000000 1.008 > 10 18 H 0.83333333333333 0.66666666666667 0.00000000000000 1.008 > 10 19 H 0.00000000000000 0.00000000000000 0.15674005694242 1.008 > 19 20 H 0.33333333333333 0.00000000000000 0.15674005694242 1.008 > 19 21 H 0.66666666666667 0.00000000000000 0.15674005694242 1.008 > 19 22 H 0.00000000000000 0.33333333333333 0.15674005694242 1.008 > 19 23 H 0.33333333333333 0.33333333333333 0.15674005694242 1.008 > 19 24 H 0.66666666666667 0.33333333333333 0.15674005694242 1.008 > 19 25 H 0.00000000000000 0.66666666666667 0.15674005694242 1.008 > 19 26 H 0.33333333333333 0.66666666666667 0.15674005694242 1.008 > 19 27 H 0.66666666666667 0.66666666666667 0.15674005694242 1.008 > 19 28 H 0.16666666666667 0.16666666666667 0.34325994305758 1.008 > 28 29 H 0.50000000000000 0.16666666666667 0.34325994305758 1.008 > 28 30 H 0.83333333333333 0.16666666666667 0.34325994305758 1.008 > 28 31 H 0.16666666666667 0.50000000000000 0.34325994305758 1.008 > 28 32 H 0.50000000000000 0.50000000000000 0.34325994305758 1.008 > 28 33 H 0.83333333333333 0.50000000000000 0.34325994305758 1.008 > 28 34 H 0.16666666666667 0.83333333333333 0.34325994305758 1.008 > 28 35 H 0.50000000000000 0.83333333333333 0.34325994305758 1.008 > 28 36 H 0.83333333333333 0.83333333333333 0.34325994305758 1.008 > 28 37 H 0.16666666666667 0.00000000000000 0.50000000000000 1.008 > 1 38 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 > 1 39 H 0.83333333333333 0.00000000000000 0.50000000000000 1.008 > 1 40 H 0.16666666666667 0.33333333333333 0.50000000000000 1.008 > 1 41 H 0.50000000000000 0.33333333333333 0.50000000000000 1.008 > 1 42 H 0.83333333333333 0.33333333333333 0.50000000000000 1.008 > 1 43 H 0.16666666666667 0.66666666666667 0.50000000000000 1.008 > 1 44 H 0.50000000000000 0.66666666666667 0.50000000000000 1.008 > 1 45 H 0.83333333333333 0.66666666666667 0.50000000000000 1.008 > 1 46 H 0.00000000000000 0.16666666666667 0.50000000000000 1.008 > 10 47 H 0.33333333333333 0.16666666666667 0.50000000000000 1.008 > 10 48 H 0.66666666666667 0.16666666666667 0.50000000000000 1.008 > 10 49 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 > 10 50 H 0.33333333333333 0.50000000000000 0.50000000000000 1.008 > 10 51 H 0.66666666666667 0.50000000000000 0.50000000000000 1.008 > 10 52 H 0.00000000000000 0.83333333333333 0.50000000000000 1.008 > 10 53 H 0.33333333333333 0.83333333333333 0.50000000000000 1.008 > 10 54 H 0.66666666666667 0.83333333333333 0.50000000000000 1.008 > 10 55 H 0.16666666666667 0.16666666666667 0.65674005694242 1.008 > 19 56 H 0.50000000000000 0.16666666666667 0.65674005694242 1.008 > 19 57 H 0.83333333333333 0.16666666666667 0.65674005694242 1.008 > 19 58 H 0.16666666666667 0.50000000000000 0.65674005694242 1.008 > 19 59 H 0.50000000000000 0.50000000000000 0.65674005694242 1.008 > 19 60 H 0.83333333333333 0.50000000000000 0.65674005694242 1.008 > 19 61 H 0.16666666666667 0.83333333333333 0.65674005694242 1.008 > 19 62 H 0.50000000000000 0.83333333333333 0.65674005694242 1.008 > 19 63 H 0.83333333333333 0.83333333333333 0.65674005694242 1.008 > 19 64 H 0.00000000000000 0.00000000000000 0.84325994305758 1.008 > 28 65 H 0.33333333333333 0.00000000000000 0.84325994305758 1.008 > 28 66 H 0.66666666666667 0.00000000000000 0.84325994305758 1.008 > 28 67 H 0.00000000000000 0.33333333333333 0.84325994305758 1.008 > 28 68 H 0.33333333333333 0.33333333333333 0.84325994305758 1.008 > 28 69 H 0.66666666666667 0.33333333333333 0.84325994305758 1.008 > 28 70 H 0.00000000000000 0.66666666666667 0.84325994305758 1.008 > 28 71 H 0.33333333333333 0.66666666666667 0.84325994305758 1.008 > 28 72 H 0.66666666666667 0.66666666666667 0.84325994305758 1.008 > 28 73 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 73 74 Ca 0.33333333333333 0.00000000000000 0.00000000000000 40.078 > 73 75 Ca 0.66666666666667 0.00000000000000 0.00000000000000 40.078 > 73 76 Ca 0.00000000000000 0.33333333333333 0.00000000000000 40.078 > 73 77 Ca 0.33333333333333 0.33333333333333 0.00000000000000 40.078 > 73 78 Ca 0.66666666666667 0.33333333333333 0.00000000000000 40.078 > 73 79 Ca 0.00000000000000 0.66666666666667 0.00000000000000 40.078 > 73 80 Ca 0.33333333333333 0.66666666666667 0.00000000000000 40.078 > 73 81 Ca 0.66666666666667 0.66666666666667 0.00000000000000 40.078 > 73 82 Ca 0.16666666666667 0.16666666666667 0.50000000000000 40.078 > 73 83 Ca 0.50000000000000 0.16666666666667 0.50000000000000 40.078 > 73 84 Ca 0.83333333333333 0.16666666666667 0.50000000000000 40.078 > 73 85 Ca 0.16666666666667 0.50000000000000 0.50000000000000 40.078 > 73 86 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 73 87 Ca 0.83333333333333 0.50000000000000 0.50000000000000 40.078 > 73 88 Ca 0.16666666666667 0.83333333333333 0.50000000000000 40.078 > 73 89 Ca 0.50000000000000 0.83333333333333 0.50000000000000 40.078 > 73 90 Ca 0.83333333333333 0.83333333333333 0.50000000000000 40.078 > 73 91 Rb 0.00000000000000 0.00000000000000 0.35190850104317 85.468 > 91 92 Rb 0.33333333333333 0.00000000000000 0.35190850104317 85.468 > 91 93 Rb 0.66666666666667 0.00000000000000 0.35190850104317 85.468 > 91 94 Rb 0.00000000000000 0.33333333333333 0.35190850104317 85.468 > 91 95 Rb 0.33333333333333 0.33333333333333 0.35190850104317 85.468 > 91 96 Rb 0.66666666666667 0.33333333333333 0.35190850104317 85.468 > 91 97 Rb 0.00000000000000 0.66666666666667 0.35190850104317 85.468 > 91 98 Rb 0.33333333333333 0.66666666666667 0.35190850104317 85.468 > 91 99 Rb 0.66666666666667 0.66666666666667 0.35190850104317 85.468 > 91 100 Rb 0.16666666666667 0.16666666666667 0.14809149895683 85.468 > 100 101 Rb 0.50000000000000 0.16666666666667 0.14809149895683 85.468 > 100 102 Rb 0.83333333333333 0.16666666666667 0.14809149895683 85.468 > 100 103 Rb 0.16666666666667 0.50000000000000 0.14809149895683 85.468 > 100 104 Rb 0.50000000000000 0.50000000000000 0.14809149895683 85.468 > 100 105 Rb 0.83333333333333 0.50000000000000 0.14809149895683 85.468 > 100 106 Rb 0.16666666666667 0.83333333333333 0.14809149895683 85.468 > 100 107 Rb 0.50000000000000 0.83333333333333 0.14809149895683 85.468 > 100 108 Rb 0.83333333333333 0.83333333333333 0.14809149895683 85.468 > 100 109 Rb 0.16666666666667 0.16666666666667 0.85190850104317 85.468 > 91 110 Rb 0.50000000000000 0.16666666666667 0.85190850104317 85.468 > 91 111 Rb 0.83333333333333 0.16666666666667 0.85190850104317 85.468 > 91 112 Rb 0.16666666666667 0.50000000000000 0.85190850104317 85.468 > 91 113 Rb 0.50000000000000 0.50000000000000 0.85190850104317 85.468 > 91 114 Rb 0.83333333333333 0.50000000000000 0.85190850104317 85.468 > 91 115 Rb 0.16666666666667 0.83333333333333 0.85190850104317 85.468 > 91 116 Rb 0.50000000000000 0.83333333333333 0.85190850104317 85.468 > 91 117 Rb 0.83333333333333 0.83333333333333 0.85190850104317 85.468 > 91 118 Rb 0.00000000000000 0.00000000000000 0.64809149895683 85.468 > 100 119 Rb 0.33333333333333 0.00000000000000 0.64809149895683 85.468 > 100 120 Rb 0.66666666666667 0.00000000000000 0.64809149895683 85.468 > 100 121 Rb 0.00000000000000 0.33333333333333 0.64809149895683 85.468 > 100 122 Rb 0.33333333333333 0.33333333333333 0.64809149895683 85.468 > 100 123 Rb 0.66666666666667 0.33333333333333 0.64809149895683 85.468 > 100 124 Rb 0.00000000000000 0.66666666666667 0.64809149895683 85.468 > 100 125 Rb 0.33333333333333 0.66666666666667 0.64809149895683 85.468 > 100 126 Rb 0.66666666666667 0.66666666666667 0.64809149895683 85.468 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.1557581 0.0000000 0.0000000 0.0000000 3.1557581 0.0000000 0.0000000 0.0000000 3.1237706 -------------------------- Born effective charges -------------------------- 1 H -0.8608204 0.0000000 0.0000000 0.0000000 -1.0837199 0.0000000 0.0000000 0.0000000 -0.7754673 2 H -1.0837199 0.0000000 0.0000000 0.0000000 -0.8608204 0.0000000 0.0000000 0.0000000 -0.7754673 3 H -0.9462314 0.0000000 0.0000000 0.0000000 -0.9462314 0.0000000 0.0000000 0.0000000 -1.0594540 4 H -0.9462314 0.0000000 0.0000000 0.0000000 -0.9462314 0.0000000 0.0000000 0.0000000 -1.0594540 5 Ca 1.7386553 0.0000000 0.0000000 0.0000000 1.7386553 0.0000000 0.0000000 0.0000000 1.5407277 6 Rb 1.0491739 0.0000000 0.0000000 0.0000000 1.0491739 0.0000000 0.0000000 0.0000000 1.0645574 7 Rb 1.0491739 0.0000000 0.0000000 0.0000000 1.0491739 0.0000000 0.0000000 0.0000000 1.0645574 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) 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 ... Generalized regular grid: [ 1 11 66 ] Grid generation matrix: [ 0 11 11 ] [ 11 0 11 ] [ 3 3 0 ] 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: 0.80, Number of G-points: 295, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 84 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 1.818 ( 0.000 0.000 0.000) 0.000 1.818 ( 0.000 0.000 0.000) 0.000 2.870 ( 0.000 0.000 0.000) 0.000 3.509 ( 0.000 0.000 0.000) 0.000 3.509 ( 0.000 0.000 0.000) 0.000 4.075 ( 0.000 0.000 0.000) 0.000 10.825 ( 0.000 0.000 0.000) 0.000 10.825 ( 0.000 0.000 0.000) 0.000 12.879 ( 0.000 0.000 0.000) 0.000 12.879 ( 0.000 0.000 0.000) 0.000 12.938 ( 0.000 0.000 0.000) 0.000 12.938 ( 0.000 0.000 0.000) 0.000 12.975 ( 0.000 0.000 0.000) 0.000 16.776 ( 0.000 0.000 0.000) 0.000 26.353 ( 0.000 0.000 0.000) 0.000 29.186 ( 0.000 0.000 0.000) 0.000 36.174 ( 0.000 0.000 0.000) 0.000 36.174 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.00 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( 14.312 14.312 0.000) 20.241 0.735 ( 15.790 15.790 0.000) 22.330 1.107 ( 23.271 23.271 0.000) 32.909 1.796 ( -0.957 -0.957 0.000) 1.354 1.866 ( 2.195 2.195 0.000) 3.105 2.736 ( -5.145 -5.145 0.000) 7.276 3.770 ( 12.093 12.093 0.000) 17.103 4.010 ( 11.898 11.898 0.000) 16.826 4.129 ( 2.438 2.438 0.000) 3.448 10.904 ( 2.609 2.609 0.000) 3.690 11.788 ( -25.331 -25.331 0.000) 35.824 12.084 ( 32.272 32.272 0.000) 45.639 12.545 ( -17.506 -17.506 0.000) 24.757 12.766 ( -4.915 -4.915 0.000) 6.951 14.309 ( 33.796 33.796 0.000) 47.795 17.123 ( 14.384 14.384 0.000) 20.342 19.963 ( 1.054 1.054 0.000) 1.491 26.367 ( 0.719 0.719 0.000) 1.017 29.021 ( -7.520 -7.520 0.000) 10.635 36.198 ( 1.239 1.239 0.000) 1.752 38.120 ( 9.449 9.449 0.000) 13.364 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.00 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 12.377 12.377 0.000) 17.504 1.267 ( 10.067 10.067 0.000) 14.237 1.759 ( -0.532 -0.532 0.000) 0.752 1.813 ( 10.411 10.411 0.000) 14.724 1.982 ( 3.152 3.152 0.000) 4.458 2.547 ( -3.112 -3.112 0.000) 4.401 4.256 ( 3.442 3.442 0.000) 4.868 4.419 ( 18.144 18.144 0.000) 25.659 4.652 ( 18.334 18.334 0.000) 25.928 10.826 ( -9.840 -9.840 0.000) 13.915 10.884 ( -18.428 -18.428 0.000) 26.061 11.640 ( -25.156 -25.156 0.000) 35.576 12.605 ( -0.438 -0.438 0.000) 0.619 13.638 ( 38.514 38.514 0.000) 54.467 15.662 ( 30.844 30.844 0.000) 43.620 17.708 ( 11.351 11.351 0.000) 16.053 19.928 ( -3.568 -3.568 0.000) 5.045 26.414 ( 1.476 1.476 0.000) 2.087 28.630 ( -10.699 -10.699 0.000) 15.130 36.281 ( 2.833 2.833 0.000) 4.007 38.649 ( 15.522 15.522 0.000) 21.951 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.00 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( 5.581 5.581 0.000) 7.892 1.597 ( 8.561 8.561 0.000) 12.106 1.773 ( 1.452 1.452 0.000) 2.053 2.009 ( 1.018 1.018 0.000) 1.440 2.105 ( 2.628 2.628 0.000) 3.716 2.497 ( -0.269 -0.269 0.000) 0.380 4.398 ( 3.390 3.390 0.000) 4.794 5.169 ( 17.368 17.368 0.000) 24.561 5.428 ( 18.234 18.234 0.000) 25.787 9.975 ( -30.130 -30.130 0.000) 42.610 10.282 ( -10.725 -10.725 0.000) 15.167 10.523 ( -28.972 -28.972 0.000) 40.972 12.795 ( 8.305 8.305 0.000) 11.744 14.935 ( 21.471 21.471 0.000) 30.364 16.776 ( 22.621 22.621 0.000) 31.991 17.932 ( -0.686 -0.686 0.000) 0.970 19.678 ( -7.303 -7.303 0.000) 10.328 26.479 ( 1.515 1.515 0.000) 2.143 28.189 ( -10.265 -10.265 0.000) 14.517 36.422 ( 3.739 3.739 0.000) 5.288 39.334 ( 16.886 16.886 0.000) 23.881 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.00 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.750 ( 2.780 2.780 0.000) 3.932 1.825 ( 3.041 3.041 0.000) 4.300 1.901 ( 3.941 3.941 0.000) 5.573 2.040 ( 1.277 1.277 0.000) 1.806 2.190 ( 1.511 1.511 0.000) 2.137 2.449 ( -2.311 -2.311 0.000) 3.269 4.539 ( 3.571 3.571 0.000) 5.051 5.800 ( 12.963 12.963 0.000) 18.332 6.079 ( 12.733 12.733 0.000) 18.007 8.546 ( -36.235 -36.235 0.000) 51.244 9.273 ( -30.691 -30.691 0.000) 43.403 9.987 ( -4.041 -4.041 0.000) 5.714 13.162 ( 8.331 8.331 0.000) 11.782 15.300 ( -2.441 -2.441 0.000) 3.452 17.501 ( 12.640 12.640 0.000) 17.876 17.727 ( -7.509 -7.509 0.000) 10.620 19.469 ( -1.900 -1.900 0.000) 2.687 26.528 ( 0.813 0.813 0.000) 1.149 27.815 ( -7.539 -7.539 0.000) 10.661 36.566 ( 2.993 2.993 0.000) 4.233 39.967 ( 13.010 13.010 0.000) 18.398 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.00 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.825 ( 0.906 0.906 0.000) 1.282 1.924 ( 1.590 1.590 0.000) 2.248 2.001 ( 0.908 0.908 0.000) 1.284 2.127 ( 2.578 2.578 0.000) 3.646 2.231 ( 0.484 0.484 0.000) 0.684 2.325 ( -3.097 -3.097 0.000) 4.380 4.680 ( 2.583 2.583 0.000) 3.652 6.228 ( 7.554 7.554 0.000) 10.682 6.440 ( 4.495 4.495 0.000) 6.356 7.293 ( -20.269 -20.269 0.000) 28.664 8.216 ( -16.350 -16.350 0.000) 23.122 9.901 ( -0.703 -0.703 0.000) 0.994 13.414 ( 3.355 3.355 0.000) 4.744 15.038 ( -5.832 -5.832 0.000) 8.248 17.463 ( -3.913 -3.913 0.000) 5.533 17.836 ( 3.884 3.884 0.000) 5.492 19.473 ( 0.800 0.800 0.000) 1.132 26.547 ( 0.183 0.183 0.000) 0.258 27.596 ( -2.823 -2.823 0.000) 3.992 36.652 ( 1.091 1.091 0.000) 1.543 40.346 ( 4.876 4.876 0.000) 6.896 ======================= Grid point 11 (7/84) ======================= q-point: ( 0.35 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.531 ( -0.000 8.503 1.631) 8.658 1.671 ( 0.000 14.243 -1.830) 14.360 1.711 ( 0.000 -1.201 -0.792) 1.439 1.884 ( -0.000 -0.186 0.217) 0.285 2.234 ( -0.000 1.771 6.309) 6.553 2.492 ( 0.000 1.762 -0.217) 1.775 3.571 ( -0.000 0.212 0.367) 0.424 4.301 ( 0.000 3.005 -2.293) 3.780 5.809 ( -0.000 21.261 -1.127) 21.291 9.697 ( 0.000 -20.492 -7.184) 21.715 12.280 ( -0.000 17.061 7.541) 18.653 13.188 ( -0.000 19.388 2.712) 19.577 13.302 ( 0.000 3.993 -5.274) 6.615 13.710 ( -0.000 10.968 -0.881) 11.004 14.055 ( -0.000 -3.459 2.851) 4.483 18.813 ( 0.000 35.677 -21.521) 41.666 19.927 ( -0.000 -3.827 5.473) 6.678 26.877 ( -0.000 0.860 19.392) 19.411 28.338 ( 0.000 -10.434 -3.728) 11.080 36.152 ( -0.000 -0.258 0.029) 0.260 39.014 ( 0.000 15.394 -2.056) 15.530 ======================= Grid point 12 (8/84) ======================= q-point: ( 0.35 -0.02 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.676 ( 1.716 3.718 -0.000) 4.095 1.702 ( 1.563 -0.403 0.584) 1.717 1.869 ( 3.250 -1.683 -1.111) 3.825 1.955 ( -0.354 7.248 -1.550) 7.420 2.172 ( -0.514 -1.712 3.787) 4.188 2.525 ( -3.073 1.539 -0.388) 3.459 3.896 ( 28.639 0.457 0.114) 28.643 4.353 ( 1.451 0.471 -0.813) 1.729 6.110 ( 0.431 7.176 -0.343) 7.197 9.354 ( -2.994 -9.642 -3.002) 10.533 12.161 ( -64.600 7.623 1.557) 65.067 12.454 ( -56.537 0.739 2.678) 56.606 12.801 ( 8.273 1.889 -0.857) 8.529 14.624 ( 34.485 6.672 -2.983) 35.251 14.972 ( 55.437 0.632 2.048) 55.479 19.249 ( -6.307 11.519 -9.838) 16.409 19.678 ( -14.280 -5.140 5.339) 16.089 26.913 ( -3.218 5.154 8.237) 10.236 28.122 ( -5.092 -4.834 -3.524) 7.856 36.212 ( 5.706 -0.036 0.019) 5.706 39.305 ( 7.178 5.284 -0.368) 8.921 ======================= Grid point 13 (9/84) ======================= q-point: (-0.65 -0.02 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( 2.783 -0.974 -1.139) 3.161 1.788 ( 4.242 0.295 -0.611) 4.296 1.883 ( 4.218 -3.560 2.272) 5.969 1.989 ( 0.798 -1.030 -2.151) 2.515 2.227 ( -0.152 3.941 0.080) 3.945 2.422 ( -5.268 -1.880 -0.268) 5.600 4.383 ( 3.487 -2.272 0.600) 4.205 4.624 ( 38.743 -0.607 -0.216) 38.748 6.118 ( 1.084 -7.699 0.204) 7.778 9.138 ( -8.340 -2.138 6.203) 10.611 10.751 ( -72.030 3.287 -3.613) 72.195 11.278 ( -52.585 -0.350 0.537) 52.589 13.241 ( 22.961 3.527 0.929) 23.249 15.064 ( 7.247 -8.434 -6.227) 12.745 16.007 ( 44.898 -1.268 4.099) 45.102 19.009 ( -3.869 -20.549 1.012) 20.935 19.327 ( -21.965 10.643 1.006) 24.428 26.937 ( -6.206 6.494 -1.438) 9.097 27.950 ( -8.179 1.703 -1.211) 8.442 36.358 ( 7.665 -0.111 -0.020) 7.666 39.513 ( 13.574 -6.074 0.339) 14.875 ======================= Grid point 14 (10/84) ======================= q-point: (-0.65 -0.02 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.776 ( 4.163 -1.774 -3.546) 5.750 1.826 ( 5.335 -5.563 -1.850) 7.927 1.904 ( 1.728 -1.035 -1.185) 2.338 2.035 ( 4.600 -0.153 1.884) 4.973 2.191 ( -2.616 -3.981 -4.039) 6.245 2.342 ( -3.514 3.506 4.418) 6.645 4.407 ( 5.338 -4.464 1.281) 7.075 5.346 ( 32.998 -3.575 -0.545) 33.195 5.862 ( 3.414 -20.661 0.616) 20.950 8.855 ( -19.337 5.450 19.514) 28.008 9.682 ( -51.030 22.804 0.707) 55.898 10.497 ( -28.895 9.692 -10.873) 32.359 13.856 ( 26.217 6.029 -8.825) 28.312 14.655 ( -12.066 -19.547 2.189) 23.076 16.714 ( 29.447 -7.884 9.690) 31.987 18.533 ( -4.043 -12.564 -12.898) 18.454 19.186 ( -7.946 5.222 11.277) 14.751 26.933 ( -7.722 7.420 -7.311) 12.967 27.861 ( -8.950 6.847 1.092) 11.321 36.481 ( 5.222 -1.697 -0.046) 5.491 39.612 ( 17.262 -14.963 1.053) 22.869 ======================= Grid point 19 (11/84) ======================= q-point: ( 0.35 -0.02 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( -11.690 4.287 3.715) 12.993 1.398 ( -13.468 4.555 4.076) 14.790 1.747 ( 0.177 0.995 -0.627) 1.189 1.913 ( -0.844 2.962 -1.927) 3.633 2.050 ( -11.793 0.311 7.427) 13.940 2.515 ( 3.371 -1.552 -0.755) 3.787 3.860 ( -1.094 26.632 0.288) 26.656 4.243 ( -3.936 1.698 -3.058) 5.266 5.252 ( -32.112 0.043 -1.587) 32.151 10.153 ( 27.880 -6.315 -14.227) 31.931 11.619 ( -13.963 -29.367 12.997) 35.019 12.318 ( -5.644 -43.856 -5.820) 44.599 12.669 ( -3.668 -1.791 5.305) 6.693 13.798 ( -31.130 23.663 0.249) 39.103 14.934 ( -3.925 52.572 -2.688) 52.787 17.926 ( -47.214 2.514 -27.835) 54.865 19.910 ( 3.309 -5.957 1.105) 6.904 26.898 ( 6.970 -4.273 30.766) 31.834 28.525 ( 13.401 -6.317 -2.422) 15.011 36.216 ( 0.085 4.925 0.178) 4.929 38.698 ( -22.318 8.289 -6.076) 24.570 ======================= Grid point 20 (12/84) ======================= q-point: ( 0.35 -0.02 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( -9.772 9.772 7.652) 15.797 1.333 ( -9.117 9.117 5.466) 14.004 1.755 ( -0.960 0.960 -0.259) 1.382 1.905 ( -7.773 7.773 7.555) 13.338 1.946 ( -3.351 3.351 -3.081) 5.652 2.534 ( 2.876 -2.876 -0.987) 4.185 4.217 ( -3.086 3.086 -3.284) 5.462 4.431 ( -18.208 18.208 0.935) 25.767 4.621 ( -18.847 18.847 -2.394) 26.761 10.394 ( 18.585 -18.585 -18.934) 32.394 11.227 ( 16.233 -16.233 11.739) 25.783 11.582 ( 21.546 -21.546 -4.784) 30.843 12.793 ( -5.131 5.131 15.450) 17.069 13.553 ( -34.584 34.584 -6.142) 49.293 15.562 ( -30.539 30.539 -8.314) 43.981 17.337 ( -27.744 27.744 -25.373) 46.725 19.882 ( 5.315 -5.315 -3.001) 8.093 26.940 ( 9.944 -9.944 36.590) 39.199 28.603 ( 11.849 -11.849 -1.563) 16.829 36.287 ( -2.821 2.821 0.455) 4.015 38.528 ( -19.573 19.573 -8.965) 29.095 ======================= Grid point 22 (13/84) ======================= q-point: (-0.30 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( 0.000 -12.982 -3.871) 13.546 1.354 ( 0.000 -15.883 -3.849) 16.343 1.736 ( -0.000 1.145 1.901) 2.219 1.881 ( -0.000 -0.743 1.295) 1.493 2.046 ( 0.000 -15.096 -8.767) 17.457 2.537 ( -0.000 4.699 0.867) 4.779 3.563 ( 0.000 -0.608 -0.547) 0.818 4.226 ( -0.000 -3.950 3.024) 4.975 5.254 ( 0.000 -31.772 1.956) 31.832 10.223 ( -0.000 30.405 11.046) 32.349 11.879 ( 0.000 -21.054 -10.318) 23.447 12.702 ( 0.000 -26.766 -5.624) 27.351 13.182 ( -0.000 -7.331 6.592) 9.858 13.443 ( 0.000 -14.156 1.373) 14.222 14.116 ( 0.000 1.260 -1.338) 1.837 17.892 ( -0.000 -53.589 35.055) 64.036 19.974 ( 0.000 1.126 -3.380) 3.563 26.946 ( 0.000 8.842 -33.481) 34.629 28.593 ( -0.000 13.972 1.931) 14.104 36.159 ( 0.000 0.358 -0.045) 0.360 38.613 ( -0.000 -23.184 6.937) 24.200 ======================= Grid point 23 (14/84) ======================= q-point: (-0.30 -0.03 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( 5.688 -12.920 -10.703) 17.716 1.133 ( 9.902 -12.882 -6.589) 17.533 1.700 ( 4.445 -13.950 -5.202) 15.538 1.785 ( 2.751 -4.121 -4.141) 6.457 1.879 ( 2.573 -2.452 2.807) 4.529 2.602 ( -3.380 4.742 1.600) 6.039 3.839 ( 25.974 -0.910 -0.164) 25.990 4.169 ( 1.555 -2.962 2.629) 4.255 4.543 ( -0.586 -34.814 2.436) 34.904 10.730 ( -14.308 23.341 13.988) 30.745 11.453 ( -5.345 2.742 -15.238) 16.379 12.189 ( -21.415 -7.082 9.798) 24.592 12.604 ( 2.243 -2.717 -5.742) 6.737 13.124 ( 3.070 -31.384 -1.987) 31.596 14.743 ( 45.557 -16.184 6.244) 48.747 16.836 ( 20.579 -58.206 47.656) 77.990 19.963 ( -2.520 1.974 0.065) 3.202 27.181 ( -11.866 22.137 -49.639) 55.632 28.811 ( -7.687 13.769 -0.917) 15.796 36.215 ( 3.797 -0.208 -0.287) 3.813 38.190 ( 12.136 -26.610 15.074) 32.903 ======================= Grid point 26 (15/84) ======================= q-point: (-0.30 -0.03 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( 7.468 2.642 -1.482) 8.059 1.656 ( 8.492 0.304 0.611) 8.519 1.766 ( 4.286 3.236 -0.101) 5.372 1.913 ( -0.764 2.798 0.872) 3.028 2.195 ( 1.873 -3.025 -5.955) 6.937 2.486 ( 1.011 -0.558 0.736) 1.369 3.881 ( 0.912 27.756 -0.276) 27.773 4.317 ( 2.916 1.567 2.219) 3.985 5.812 ( 21.381 0.333 0.950) 21.404 9.657 ( -19.692 -3.530 9.423) 22.113 11.925 ( 14.329 -48.582 -7.442) 51.195 12.413 ( 3.348 -54.305 1.309) 54.424 12.745 ( 3.462 1.213 -2.340) 4.351 14.341 ( 20.681 31.764 1.276) 37.925 14.964 ( 0.202 55.215 -0.367) 55.217 18.758 ( 33.095 -5.385 17.132) 37.653 19.818 ( -5.914 -9.848 -3.335) 11.961 26.845 ( 0.997 -2.918 -18.204) 18.463 28.279 ( -10.119 -5.489 3.879) 12.148 36.213 ( -0.111 5.469 -0.077) 5.471 39.090 ( 15.214 7.393 1.914) 17.023 ======================= Grid point 27 (16/84) ======================= q-point: (-0.30 -0.03 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( 2.659 2.200 0.043) 3.451 1.760 ( 1.434 3.592 -1.449) 4.130 1.951 ( 5.310 0.478 2.270) 5.795 1.952 ( -2.576 4.265 0.313) 4.992 2.164 ( 1.441 -0.252 -4.765) 4.985 2.454 ( -1.040 -3.545 2.228) 4.314 4.400 ( 0.618 3.226 0.737) 3.366 4.621 ( 0.856 38.775 -0.004) 38.785 6.124 ( 7.147 1.015 0.253) 7.223 9.273 ( -10.592 -4.669 4.365) 12.371 10.708 ( 0.859 -72.294 0.345) 72.300 11.285 ( -0.419 -54.493 0.124) 54.495 13.147 ( 5.496 19.850 -8.229) 22.179 15.091 ( 5.783 10.271 8.074) 14.287 16.027 ( -0.828 46.068 -2.501) 46.143 19.038 ( 17.575 -17.388 1.270) 24.756 19.355 ( -13.145 -11.391 1.200) 17.435 26.825 ( 4.268 -4.986 -7.121) 9.685 27.981 ( -4.545 -8.177 3.399) 9.954 36.357 ( 0.173 7.683 -0.020) 7.685 39.521 ( 5.123 13.547 0.358) 14.488 ======================= Grid point 28 (17/84) ======================= q-point: ( 0.70 -0.03 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( 0.189 3.303 1.875) 3.803 1.857 ( 1.213 1.956 0.720) 2.412 1.972 ( -4.180 4.287 -0.052) 5.988 2.031 ( 0.723 3.417 -0.010) 3.492 2.225 ( 2.476 -0.124 -2.395) 3.446 2.317 ( -2.696 -4.705 1.322) 5.581 4.474 ( -1.933 5.313 -0.321) 5.662 5.399 ( -1.392 34.717 0.396) 34.747 6.149 ( -7.102 1.995 -0.124) 7.378 8.899 ( -9.055 -17.106 -14.137) 23.967 9.334 ( 10.913 -61.745 1.114) 62.712 10.338 ( 5.808 -37.475 11.360) 39.588 13.699 ( 8.313 20.052 -6.092) 22.545 14.972 ( -10.576 -13.499 8.514) 19.146 16.800 ( -2.142 31.799 -5.832) 32.400 18.654 ( 0.886 -26.989 6.102) 27.684 19.182 ( -4.059 5.230 -5.020) 8.309 26.804 ( 5.163 -6.355 0.663) 8.215 27.776 ( 1.352 -8.201 1.093) 8.384 36.503 ( -0.534 6.134 -0.009) 6.157 39.830 ( -5.711 16.403 -0.295) 17.372 ======================= Grid point 29 (18/84) ======================= q-point: ( 0.70 -0.03 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.843 ( -2.121 2.121 3.152) 4.352 1.883 ( 0.151 -0.151 2.348) 2.358 1.969 ( -4.847 4.847 0.718) 6.892 2.121 ( -2.111 2.111 -2.503) 3.896 2.165 ( -1.466 1.466 4.353) 4.822 2.271 ( 3.271 -3.271 -5.457) 7.153 4.517 ( -4.932 4.932 -0.430) 6.988 5.862 ( -13.316 13.316 2.170) 18.956 5.990 ( -11.769 11.769 -2.058) 16.771 8.444 ( 21.092 -21.092 -8.708) 31.074 8.857 ( 25.084 -25.084 -19.388) 40.426 10.038 ( 17.133 -17.133 21.980) 32.714 14.331 ( 7.166 -7.166 -25.109) 27.077 14.335 ( -9.482 9.482 27.914) 30.968 17.155 ( -13.400 13.400 -11.346) 22.088 18.322 ( 11.886 -11.886 15.262) 22.704 19.206 ( -6.052 6.052 -8.705) 12.208 26.789 ( 6.100 -6.100 3.620) 9.356 27.705 ( 5.883 -5.883 -0.216) 8.323 36.564 ( -2.905 2.905 -0.043) 4.109 39.943 ( -13.822 13.822 -0.617) 19.557 ======================= Grid point 33 (19/84) ======================= q-point: ( 0.05 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.434 ( -0.000 21.323 0.000) 21.323 0.483 ( -0.000 22.553 0.000) 22.553 0.836 ( -0.000 37.061 0.000) 37.061 1.811 ( 0.000 -0.715 -0.000) 0.715 1.836 ( -0.000 1.604 0.000) 1.604 2.800 ( 0.000 -5.676 -0.000) 5.676 3.518 ( -0.000 0.801 0.000) 0.801 3.998 ( -0.000 22.853 0.000) 22.853 4.103 ( -0.000 2.583 0.000) 2.583 10.956 ( -0.000 12.365 0.000) 12.365 11.547 ( -0.000 17.940 0.000) 17.940 12.009 ( 0.000 -46.013 -0.000) 46.013 12.959 ( -0.000 7.575 0.000) 7.575 12.986 ( -0.000 4.482 0.000) 4.482 13.727 ( -0.000 28.277 0.000) 28.277 16.985 ( -0.000 20.650 0.000) 20.650 19.924 ( 0.000 -0.197 -0.000) 0.197 26.361 ( -0.000 0.816 0.000) 0.816 29.101 ( 0.000 -7.889 -0.000) 7.889 36.171 ( 0.000 -0.208 -0.000) 0.208 38.032 ( -0.000 10.723 0.000) 10.723 ======================= Grid point 34 (20/84) ======================= q-point: ( 0.05 -0.05 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 7.176 18.542 0.000) 19.882 1.051 ( 10.448 14.786 0.000) 18.104 1.594 ( 9.290 21.365 0.000) 23.298 1.775 ( -0.958 -1.065 -0.000) 1.433 1.913 ( 3.133 2.112 -0.000) 3.778 2.622 ( -3.772 -5.456 -0.000) 6.633 3.837 ( 26.220 0.795 -0.000) 26.232 4.197 ( 2.093 3.906 0.000) 4.431 4.576 ( -1.205 34.215 0.000) 34.236 11.079 ( -3.676 -37.603 -0.000) 37.782 11.080 ( -14.203 13.618 0.000) 19.677 12.404 ( -44.408 -0.912 0.000) 44.418 12.453 ( 23.929 6.635 -0.000) 24.832 13.107 ( 3.160 32.947 0.000) 33.098 14.819 ( 47.137 14.690 -0.000) 49.373 17.604 ( 0.858 31.545 0.000) 31.557 19.948 ( 1.430 -2.185 -0.000) 2.611 26.396 ( 0.374 2.262 0.000) 2.292 28.815 ( -6.684 -11.813 -0.000) 13.573 36.211 ( 3.599 0.259 -0.000) 3.608 38.404 ( 7.636 17.093 0.000) 18.721 ======================= Grid point 35 (21/84) ======================= q-point: ( 0.05 -0.05 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( 6.596 13.794 0.000) 15.290 1.460 ( 6.272 8.587 0.000) 10.634 1.755 ( 0.453 0.244 -0.000) 0.515 1.985 ( 1.486 5.931 0.000) 6.115 2.031 ( 4.282 1.416 -0.000) 4.510 2.503 ( -0.531 -1.147 -0.000) 1.264 4.329 ( 3.036 3.477 0.000) 4.616 4.538 ( 36.089 2.573 -0.000) 36.181 5.282 ( 1.837 31.778 0.000) 31.831 10.340 ( -0.859 -29.878 -0.000) 29.890 10.689 ( -37.746 -3.457 0.000) 37.904 11.371 ( -47.229 -5.337 0.000) 47.530 12.652 ( 5.576 5.491 0.000) 7.826 14.403 ( 29.018 33.388 0.000) 44.236 16.027 ( 46.572 6.146 -0.000) 46.976 18.104 ( -12.079 25.350 0.000) 28.081 19.810 ( -5.134 -7.563 -0.000) 9.141 26.464 ( 0.092 3.539 0.000) 3.540 28.398 ( -9.559 -11.270 -0.000) 14.778 36.326 ( 5.447 1.530 -0.000) 5.658 39.003 ( 14.228 17.710 0.000) 22.718 ======================= Grid point 36 (22/84) ======================= q-point: ( 0.05 -0.05 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.688 ( 3.330 4.566 0.000) 5.651 1.750 ( 3.974 4.760 0.000) 6.201 1.835 ( 2.446 5.578 0.000) 6.091 2.030 ( -0.474 0.980 0.000) 1.089 2.132 ( 3.960 0.030 -0.000) 3.960 2.483 ( -1.008 -1.344 -0.000) 1.680 4.460 ( 3.843 2.448 -0.000) 4.557 5.330 ( 31.893 4.455 -0.000) 32.202 5.894 ( 4.840 19.714 0.000) 20.300 9.484 ( -53.323 -17.103 0.000) 55.999 9.697 ( -7.724 -31.641 -0.000) 32.570 10.382 ( -36.608 0.781 0.000) 36.616 12.997 ( 8.283 11.235 0.000) 13.958 15.258 ( 7.388 9.620 0.000) 12.130 16.916 ( 36.816 -4.306 -0.000) 37.067 18.143 ( -24.326 17.280 0.000) 29.839 19.521 ( -3.632 -7.881 -0.000) 8.678 26.532 ( -1.061 3.765 0.000) 3.912 27.993 ( -9.377 -8.419 -0.000) 12.602 36.479 ( 5.419 1.922 -0.000) 5.750 39.653 ( 16.412 13.162 -0.000) 21.038 ======================= Grid point 37 (23/84) ======================= q-point: ( 0.05 -0.05 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.807 ( 1.061 2.824 0.000) 3.017 1.876 ( 2.976 1.955 -0.000) 3.561 1.983 ( 0.771 3.721 0.000) 3.800 2.072 ( 2.317 1.616 -0.000) 2.825 2.193 ( 3.056 -1.118 -0.000) 3.254 2.386 ( -2.711 -3.796 -0.000) 4.664 4.595 ( 5.078 1.562 -0.000) 5.312 5.975 ( 19.695 5.470 -0.000) 20.441 6.262 ( 8.088 2.857 -0.000) 8.578 8.053 ( -50.305 -10.618 0.000) 51.413 8.664 ( -24.742 -25.863 -0.000) 35.792 10.007 ( -10.848 4.188 0.000) 11.628 13.367 ( 2.637 12.237 0.000) 12.517 15.184 ( -8.118 -8.474 -0.000) 11.735 17.334 ( 18.244 -10.144 -0.000) 20.874 17.981 ( -18.893 14.225 0.000) 23.649 19.418 ( 3.944 -3.667 -0.000) 5.385 26.570 ( -2.324 3.363 0.000) 4.088 27.694 ( -6.549 -3.972 0.000) 7.659 36.605 ( 3.572 0.846 -0.000) 3.671 40.155 ( 13.096 4.620 -0.000) 13.887 ======================= Grid point 38 (24/84) ======================= q-point: ( 0.05 0.95 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( -1.227 1.227 0.000) 1.736 1.936 ( 0.562 -0.562 -0.000) 0.795 2.022 ( -1.180 1.180 0.000) 1.669 2.153 ( 0.881 -0.881 -0.000) 1.245 2.213 ( 2.073 -2.073 -0.000) 2.932 2.276 ( 0.830 -0.830 -0.000) 1.174 4.683 ( 2.431 -2.431 -0.000) 3.437 6.281 ( 3.717 -3.717 -0.000) 5.257 6.364 ( 9.294 -9.294 -0.000) 13.144 7.333 ( -22.853 22.853 0.000) 32.319 8.058 ( -1.777 1.777 0.000) 2.513 9.953 ( -5.498 5.498 0.000) 7.775 13.538 ( -8.312 8.312 0.000) 11.755 14.944 ( 2.954 -2.954 -0.000) 4.177 17.375 ( 4.593 -4.593 -0.000) 6.495 17.958 ( -7.882 7.882 0.000) 11.147 19.437 ( 4.357 -4.357 -0.000) 6.162 26.580 ( -2.987 2.987 0.000) 4.224 27.582 ( -1.564 1.564 0.000) 2.212 36.651 ( 1.176 -1.176 -0.000) 1.663 40.342 ( 5.224 -5.224 -0.000) 7.388 ======================= Grid point 47 (25/84) ======================= q-point: ( 0.39 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.655 ( -0.000 3.127 -0.249) 3.137 1.690 ( -0.000 -0.520 0.474) 0.704 1.832 ( 0.000 -0.843 -0.892) 1.227 1.960 ( 0.000 8.495 -1.694) 8.662 2.179 ( -0.000 -3.660 3.256) 4.899 2.563 ( -0.000 2.896 0.416) 2.926 3.574 ( -0.000 0.115 0.136) 0.178 4.339 ( 0.000 0.476 -0.833) 0.960 6.105 ( -0.000 7.120 -0.406) 7.131 9.387 ( 0.000 -9.484 -1.918) 9.676 12.555 ( -0.000 9.104 3.389) 9.715 13.336 ( 0.000 -0.696 -2.955) 3.036 13.472 ( -0.000 7.864 -0.115) 7.865 13.866 ( -0.000 3.747 0.020) 3.747 14.010 ( -0.000 -0.477 1.662) 1.729 19.318 ( 0.000 10.215 -11.419) 15.322 19.834 ( -0.000 -2.627 6.180) 6.715 26.948 ( -0.000 5.453 8.676) 10.247 28.176 ( 0.000 -4.924 -3.562) 6.077 36.149 ( -0.000 -0.086 0.010) 0.087 39.231 ( -0.000 5.333 -0.366) 5.345 ======================= Grid point 48 (26/84) ======================= q-point: (-0.61 -0.06 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( 2.198 -1.972 -0.099) 2.955 1.716 ( 2.048 -0.096 -0.624) 2.143 1.806 ( 3.031 -3.857 2.972) 5.736 1.983 ( 0.036 -3.287 -2.429) 4.087 2.233 ( -0.382 6.402 -1.335) 6.551 2.524 ( -4.261 -1.818 -0.319) 4.643 3.899 ( 28.621 -0.142 -0.160) 28.622 4.333 ( 1.574 -2.473 0.827) 3.045 6.102 ( 0.530 -7.932 0.278) 7.955 9.266 ( -4.272 1.359 3.902) 5.944 12.217 ( -68.321 -2.134 -3.326) 68.435 12.441 ( -57.815 -2.345 4.006) 58.001 12.826 ( 14.664 0.554 -2.540) 14.893 14.632 ( 33.938 -5.770 -3.758) 34.630 14.972 ( 54.639 -0.786 2.093) 54.685 19.081 ( -3.849 -23.563 4.492) 24.294 19.744 ( -15.358 7.213 -0.926) 16.993 27.045 ( -3.926 7.561 -1.890) 8.727 28.092 ( -5.183 2.184 -1.485) 5.817 36.212 ( 5.721 0.087 -0.019) 5.721 39.296 ( 7.172 -6.309 0.340) 9.558 ======================= Grid point 49 (27/84) ======================= q-point: (-0.61 -0.06 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( 4.240 -3.531 -3.237) 6.397 1.718 ( 4.797 -5.725 -0.752) 7.507 1.846 ( 4.155 -1.047 0.544) 4.319 1.955 ( 2.875 -1.651 0.365) 3.336 2.259 ( -3.834 -1.850 -5.219) 6.735 2.412 ( -3.117 1.676 2.718) 4.462 4.310 ( 3.938 -4.591 1.988) 6.367 4.597 ( 37.605 -1.957 -0.242) 37.657 5.812 ( 1.636 -21.766 0.620) 21.836 9.207 ( -13.903 9.359 13.302) 21.397 10.849 ( -60.535 6.579 -5.026) 61.098 11.274 ( -46.612 0.251 1.351) 46.633 13.291 ( 27.323 1.341 -6.084) 28.024 14.741 ( 5.704 -22.786 -3.451) 23.741 15.954 ( 43.827 -4.708 5.992) 44.484 18.482 ( 5.301 -30.883 3.726) 31.555 19.511 ( -19.279 7.825 2.390) 20.944 27.096 ( -7.705 9.195 -10.216) 15.757 28.055 ( -9.277 8.467 1.020) 12.601 36.352 ( 6.998 -0.423 -0.117) 7.011 39.275 ( 14.489 -16.656 1.459) 22.125 ======================= Grid point 50 (28/84) ======================= q-point: (-0.61 -0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( 6.760 -6.760 -1.679) 9.706 1.720 ( 3.988 -3.988 -4.945) 7.500 1.873 ( 2.344 -2.344 -2.747) 4.305 2.004 ( 3.559 -3.559 3.972) 6.412 2.145 ( -0.525 0.525 -4.754) 4.812 2.412 ( -2.991 2.991 2.610) 4.971 4.303 ( 5.185 -5.185 2.492) 7.745 5.217 ( 17.704 -17.704 -1.431) 25.078 5.361 ( 18.172 -18.172 1.826) 25.764 9.116 ( -18.658 18.658 19.330) 32.709 10.269 ( -33.908 33.908 0.022) 47.953 10.764 ( -17.579 17.579 -6.374) 25.664 13.829 ( 14.604 -14.604 -25.785) 33.037 14.276 ( 11.553 -11.553 15.536) 22.546 16.411 ( 22.623 -22.623 12.050) 34.187 18.181 ( 20.375 -20.375 -5.540) 29.342 19.381 ( -12.803 12.803 6.845) 19.357 27.111 ( -9.809 9.809 -13.222) 19.163 28.048 ( -10.938 10.938 1.975) 15.594 36.430 ( 3.413 -3.413 -0.211) 4.832 39.245 ( 19.699 -19.699 2.219) 27.946 ======================= Grid point 55 (29/84) ======================= q-point: ( 0.39 -0.06 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.476 ( -9.903 6.621 3.467) 12.407 1.513 ( -8.848 5.748 3.864) 11.236 1.772 ( -1.085 1.420 1.422) 2.284 1.990 ( -1.182 4.066 -1.883) 4.634 2.055 ( -5.683 0.135 4.279) 7.116 2.489 ( 1.475 -0.930 -1.072) 2.047 4.290 ( -3.783 3.383 -3.137) 5.967 4.543 ( -2.583 35.979 0.318) 36.073 5.269 ( -32.102 1.963 -1.066) 32.179 9.972 ( 21.396 -11.761 -21.664) 32.641 10.890 ( 12.693 -34.990 9.099) 38.318 11.353 ( 4.769 -44.255 -1.536) 44.538 12.895 ( -5.579 14.876 18.305) 24.238 14.274 ( -32.348 22.286 -8.944) 40.287 15.959 ( -9.346 44.414 -5.950) 45.775 17.966 ( -31.972 1.305 -10.224) 33.592 19.750 ( 7.336 -8.889 -4.095) 12.231 26.797 ( 3.971 -4.883 24.523) 25.318 28.350 ( 12.056 -10.113 -3.450) 16.110 36.330 ( -1.400 5.456 0.312) 5.642 38.948 ( -20.070 15.532 -4.192) 25.722 ======================= Grid point 58 (30/84) ======================= q-point: (-0.26 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 0.000 -16.401 -7.048) 17.851 1.038 ( 0.000 -14.376 -11.730) 18.554 1.647 ( 0.000 -23.193 -12.297) 26.252 1.757 ( -0.000 0.882 2.791) 2.927 1.854 ( -0.000 -1.886 1.407) 2.353 2.646 ( -0.000 5.509 2.076) 5.887 3.546 ( 0.000 -0.960 -0.667) 1.169 4.153 ( -0.000 -2.948 2.206) 3.682 4.557 ( 0.000 -33.875 3.159) 34.022 10.927 ( -0.000 36.548 14.084) 39.167 11.451 ( 0.000 -19.481 -12.346) 23.064 12.146 ( 0.000 -24.890 -8.793) 26.397 13.013 ( -0.000 -8.674 8.256) 11.975 13.166 ( 0.000 -11.725 0.801) 11.753 14.044 ( -0.000 -9.993 2.853) 10.392 16.588 ( -0.000 -74.656 58.971) 95.137 19.988 ( 0.000 0.490 -1.835) 1.899 27.327 ( 0.000 31.613 -55.681) 64.029 28.894 ( 0.000 14.810 -2.315) 14.990 36.166 ( 0.000 0.344 -0.058) 0.349 38.061 ( -0.000 -30.976 18.285) 35.970 ======================= Grid point 59 (31/84) ======================= q-point: (-0.26 -0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( 9.732 -9.732 -15.644) 20.837 0.865 ( 13.200 -13.200 -9.916) 21.138 1.318 ( 16.996 -16.996 -17.440) 29.696 1.781 ( -0.198 0.198 1.120) 1.154 1.825 ( 2.262 -2.262 3.527) 4.762 2.700 ( -4.430 4.430 2.912) 6.909 3.780 ( 12.115 -12.115 -0.781) 17.150 3.916 ( 14.135 -14.135 4.363) 20.461 4.171 ( -1.169 1.169 0.641) 1.773 10.961 ( -5.004 5.004 -4.409) 8.338 11.819 ( -19.376 19.376 -2.557) 27.521 11.902 ( 22.960 -22.960 10.042) 33.987 12.557 ( -5.715 5.715 0.897) 8.132 12.794 ( -3.175 3.175 -2.612) 5.195 14.227 ( 33.255 -33.255 6.835) 47.523 15.553 ( 64.017 -64.017 72.705) 116.114 19.992 ( -0.815 0.815 0.264) 1.182 27.855 ( -41.558 41.558 -67.837) 89.755 29.069 ( -10.966 10.966 -8.168) 17.528 36.201 ( 1.336 -1.336 -0.275) 1.910 37.616 ( 28.059 -28.059 29.136) 49.230 ======================= Grid point 62 (32/84) ======================= q-point: (-0.26 -0.08 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( 5.535 3.718 -1.458) 6.825 1.696 ( 6.560 3.315 -1.056) 7.425 1.821 ( 4.730 2.173 -1.831) 5.518 1.990 ( -1.005 4.131 2.133) 4.756 2.136 ( 2.234 -2.235 -4.875) 5.809 2.469 ( -0.626 -1.084 2.032) 2.387 4.362 ( 2.912 3.379 2.106) 4.933 4.591 ( 2.021 37.565 -0.260) 37.620 5.828 ( 21.301 1.405 0.666) 21.358 9.563 ( -17.382 -5.594 15.111) 23.702 10.730 ( -3.645 -59.614 -4.517) 59.896 11.300 ( -1.224 -52.041 0.802) 52.062 13.022 ( 6.412 17.882 -14.707) 24.024 14.823 ( 20.183 14.955 8.937) 26.663 16.038 ( 0.344 47.573 0.881) 47.583 18.582 ( 26.630 -12.114 4.189) 29.554 19.581 ( -9.268 -11.211 3.213) 14.897 26.769 ( 0.966 -4.124 -15.251) 15.828 28.126 ( -9.307 -8.876 4.161) 13.517 36.349 ( 0.611 7.017 -0.117) 7.044 39.314 ( 14.587 14.007 1.554) 20.283 ======================= Grid point 63 (33/84) ======================= q-point: (-0.26 -0.08 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.768 ( 2.125 2.790 -0.164) 3.511 1.828 ( 1.499 2.630 -1.410) 3.339 1.972 ( 4.228 1.970 -0.077) 4.665 2.041 ( -1.361 3.717 0.522) 3.992 2.165 ( 2.304 0.534 -4.171) 4.795 2.386 ( -3.187 -3.028 4.076) 5.994 4.484 ( 0.921 4.905 0.467) 5.012 5.396 ( 1.729 34.565 0.114) 34.608 6.156 ( 6.449 2.259 0.422) 6.847 9.150 ( -9.165 -12.373 3.009) 15.689 9.275 ( -10.503 -60.543 -2.488) 61.498 10.264 ( 1.095 -43.396 7.293) 44.018 13.530 ( 8.000 16.009 -17.798) 25.240 15.084 ( -0.313 -8.610 15.488) 17.723 16.849 ( -2.889 33.493 -2.085) 33.682 18.530 ( 10.394 -27.965 -3.904) 30.088 19.294 ( -5.958 2.768 4.143) 7.766 26.721 ( 2.878 -4.858 -5.712) 8.031 27.805 ( -4.031 -8.457 3.151) 9.884 36.504 ( 0.530 6.178 0.009) 6.201 39.838 ( 4.934 16.313 0.308) 17.046 ======================= Grid point 64 (34/84) ======================= q-point: ( 0.74 -0.08 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.851 ( 1.229 1.811 1.156) 2.475 1.878 ( -0.020 0.817 1.382) 1.606 2.048 ( -1.731 2.567 -0.005) 3.096 2.114 ( 0.846 4.215 -0.889) 4.390 2.214 ( 2.048 -1.140 -4.492) 5.067 2.246 ( -4.394 -1.731 3.717) 6.010 4.591 ( -1.955 5.598 0.004) 5.930 5.999 ( -3.157 22.559 0.812) 22.794 6.209 ( -5.859 4.091 -0.230) 7.149 8.060 ( 11.810 -48.435 1.369) 49.873 8.677 ( -4.454 -14.579 -28.558) 32.372 9.751 ( 11.110 -20.145 27.588) 35.922 14.000 ( 13.921 7.063 -19.729) 25.158 14.662 ( -12.360 -11.954 18.816) 25.489 17.309 ( -3.842 17.389 -8.155) 19.587 18.138 ( 6.543 -20.759 7.258) 22.944 19.328 ( -4.727 7.276 -2.311) 8.979 26.687 ( 3.767 -4.816 -0.373) 6.126 27.629 ( 1.382 -5.748 1.273) 6.047 36.603 ( -0.952 3.558 -0.034) 3.683 40.147 ( -5.378 13.315 -0.198) 14.361 ======================= Grid point 69 (35/84) ======================= q-point: ( 0.09 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( -0.000 21.516 0.000) 21.516 0.914 ( -0.000 19.084 0.000) 19.084 1.491 ( -0.000 26.445 0.000) 26.445 1.789 ( 0.000 -1.322 -0.000) 1.322 1.874 ( -0.000 1.758 0.000) 1.758 2.672 ( 0.000 -6.394 -0.000) 6.394 3.538 ( -0.000 1.017 0.000) 1.017 4.174 ( -0.000 4.113 0.000) 4.113 4.598 ( -0.000 33.219 0.000) 33.219 11.111 ( 0.000 -40.536 -0.000) 40.536 11.304 ( -0.000 20.469 0.000) 20.469 12.040 ( -0.000 28.253 0.000) 28.253 13.110 ( -0.000 7.115 0.000) 7.115 13.175 ( -0.000 12.831 0.000) 12.831 14.081 ( -0.000 7.044 0.000) 7.044 17.604 ( -0.000 37.481 0.000) 37.481 19.917 ( 0.000 -0.565 -0.000) 0.565 26.393 ( -0.000 2.509 0.000) 2.509 28.886 ( 0.000 -12.293 -0.000) 12.293 36.166 ( 0.000 -0.338 -0.000) 0.338 38.330 ( -0.000 17.319 0.000) 17.319 ======================= Grid point 70 (36/84) ======================= q-point: ( 0.09 -0.09 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( 5.760 12.195 0.000) 13.487 1.337 ( 2.907 18.308 0.000) 18.538 1.753 ( -0.220 -0.968 -0.000) 0.993 1.943 ( 3.779 0.601 -0.000) 3.826 1.950 ( 1.594 12.955 0.000) 13.053 2.526 ( -1.586 -3.571 -0.000) 3.907 3.856 ( 26.895 1.080 -0.000) 26.917 4.279 ( 1.724 3.830 0.000) 4.200 5.273 ( -0.360 31.650 0.000) 31.652 10.352 ( -0.382 -32.042 -0.000) 32.044 11.427 ( -30.081 19.084 0.000) 35.624 12.412 ( -52.591 0.853 0.000) 52.598 12.585 ( -0.178 6.874 0.000) 6.877 13.805 ( 26.899 32.142 0.000) 41.912 14.965 ( 54.231 1.552 -0.000) 54.253 18.329 ( -8.447 36.156 0.000) 37.129 19.880 ( -1.665 -4.515 -0.000) 4.812 26.468 ( -0.314 4.825 0.000) 4.835 28.562 ( -5.871 -12.149 -0.000) 13.493 36.213 ( 4.798 -0.014 -0.000) 4.798 38.778 ( 7.213 18.194 0.000) 19.572 ======================= Grid point 71 (37/84) ======================= q-point: ( 0.09 -0.09 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( 3.631 6.346 0.000) 7.311 1.681 ( 2.309 7.317 0.000) 7.673 1.795 ( 1.590 5.871 0.000) 6.083 2.035 ( 5.249 -1.013 -0.000) 5.346 2.059 ( -2.233 1.581 0.000) 2.736 2.494 ( -0.212 -0.062 0.000) 0.221 4.389 ( 2.894 2.120 -0.000) 3.588 4.587 ( 37.906 2.180 -0.000) 37.968 5.837 ( 1.314 21.069 0.000) 21.110 9.764 ( -1.194 -25.132 -0.000) 25.160 10.673 ( -60.169 1.420 0.000) 60.186 11.310 ( -50.811 -1.630 0.000) 50.837 12.814 ( 8.963 9.493 0.000) 13.056 14.966 ( 21.427 20.718 0.000) 29.805 16.033 ( 48.441 -3.017 -0.000) 48.534 18.637 ( -22.223 24.194 0.000) 32.851 19.625 ( -6.180 -10.443 -0.000) 12.135 26.564 ( -1.835 6.243 0.000) 6.507 28.184 ( -8.746 -9.139 -0.000) 12.650 36.348 ( 7.026 0.704 -0.000) 7.062 39.334 ( 13.733 13.478 0.000) 19.243 ======================= Grid point 72 (38/84) ======================= q-point: ( 0.09 -0.09 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.774 ( 2.217 3.864 0.000) 4.454 1.806 ( 3.596 1.793 -0.000) 4.019 1.970 ( 0.648 5.530 0.000) 5.568 2.046 ( 0.120 0.420 0.000) 0.437 2.112 ( 4.478 -1.206 -0.000) 4.637 2.437 ( -2.327 -3.110 -0.000) 3.884 4.491 ( 4.694 0.393 -0.000) 4.711 5.399 ( 34.577 2.004 -0.000) 34.635 6.162 ( 2.642 6.130 0.000) 6.675 9.110 ( -16.117 -24.807 -0.000) 29.582 9.276 ( -66.711 -3.231 0.000) 66.789 10.428 ( -31.567 3.473 0.000) 31.758 13.255 ( 8.843 13.685 0.000) 16.293 15.329 ( -3.892 -2.587 0.000) 4.674 16.790 ( 33.642 -5.757 -0.000) 34.131 18.486 ( -27.884 14.587 0.000) 31.469 19.346 ( 1.987 -9.519 -0.000) 9.724 26.636 ( -3.919 6.408 0.000) 7.512 27.854 ( -8.660 -4.784 0.000) 9.894 36.504 ( 6.200 0.527 -0.000) 6.222 39.842 ( 16.266 4.541 -0.000) 16.888 ======================= Grid point 73 (39/84) ======================= q-point: (-0.91 -0.09 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.868 ( -0.430 3.036 0.000) 3.066 1.902 ( 2.602 0.443 -0.000) 2.639 2.037 ( 0.552 0.522 0.000) 0.760 2.097 ( 3.494 0.593 -0.000) 3.544 2.161 ( 2.090 -0.884 -0.000) 2.269 2.296 ( -2.179 -4.671 -0.000) 5.154 4.592 ( 5.773 -2.045 -0.000) 6.124 6.010 ( 22.673 -2.377 -0.000) 22.797 6.212 ( 4.419 -7.147 -0.000) 8.403 8.114 ( -50.657 16.092 0.000) 53.151 8.276 ( -18.014 -10.541 0.000) 20.872 10.133 ( -12.582 7.808 0.000) 14.808 13.675 ( -1.970 17.265 0.000) 17.377 14.960 ( -5.764 -13.052 -0.000) 14.268 17.181 ( 16.031 -6.127 -0.000) 17.162 18.234 ( -19.872 11.786 0.000) 23.104 19.299 ( 8.717 -8.246 -0.000) 11.999 26.667 ( -5.424 6.081 0.000) 8.149 27.658 ( -5.617 0.536 0.000) 5.643 36.603 ( 3.553 -0.987 -0.000) 3.688 40.144 ( 13.387 -5.628 -0.000) 14.522 ======================= Grid point 84 (40/84) ======================= q-point: (-0.56 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( 0.000 -1.859 0.114) 1.862 1.700 ( 0.000 -0.163 -0.342) 0.379 1.771 ( -0.000 -4.816 3.065) 5.708 1.983 ( 0.000 -4.447 -2.295) 5.004 2.238 ( 0.000 7.675 -1.759) 7.874 2.575 ( 0.000 -1.857 -0.567) 1.942 3.577 ( 0.000 0.186 -0.112) 0.217 4.317 ( -0.000 -2.591 0.903) 2.744 6.096 ( 0.000 -7.989 0.305) 7.995 9.312 ( -0.000 2.339 3.986) 4.622 12.638 ( 0.000 -1.311 -3.120) 3.384 13.277 ( -0.000 -4.840 1.704) 5.131 13.506 ( 0.000 -4.547 -2.751) 5.314 13.854 ( -0.000 -4.881 0.960) 4.975 14.039 ( 0.000 3.153 -0.723) 3.235 19.130 ( -0.000 -25.130 4.782) 25.581 19.907 ( 0.000 6.189 -0.875) 6.250 27.087 ( 0.000 7.985 -2.032) 8.239 28.148 ( 0.000 2.410 -1.629) 2.909 36.149 ( -0.000 0.110 -0.010) 0.111 39.222 ( 0.000 -6.375 0.334) 6.384 ======================= Grid point 85 (41/84) ======================= q-point: (-0.56 -0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( 2.835 -4.716 -2.798) 6.173 1.643 ( 1.946 -6.428 0.439) 6.730 1.748 ( 4.783 -1.668 1.833) 5.387 1.914 ( 1.287 -2.852 -0.807) 3.231 2.337 ( -3.295 1.526 -5.427) 6.530 2.468 ( -2.292 -1.877 0.688) 3.041 3.889 ( 27.628 -0.793 -0.382) 27.642 4.256 ( 1.859 -4.703 2.590) 5.682 5.789 ( 0.662 -22.104 0.873) 22.131 9.418 ( -6.773 13.583 9.539) 17.927 12.097 ( -56.494 -8.765 -6.835) 57.577 12.349 ( -54.810 -6.350 4.029) 55.323 12.822 ( 13.630 -1.073 -3.347) 14.076 14.373 ( 30.076 -19.414 -4.018) 36.022 14.945 ( 52.477 -2.174 2.110) 52.564 18.401 ( 2.165 -42.118 11.900) 43.820 19.857 ( -12.656 3.635 -0.364) 13.172 27.232 ( -5.023 11.095 -11.985) 17.087 28.219 ( -6.036 10.128 0.346) 11.795 36.215 ( 5.560 0.208 -0.077) 5.565 39.043 ( 7.683 -18.121 1.746) 19.760 ======================= Grid point 86 (42/84) ======================= q-point: (-0.56 -0.11 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( 5.088 -6.851 -2.863) 9.001 1.619 ( 5.711 -4.945 -5.567) 9.384 1.807 ( 4.115 -2.575 -1.002) 4.957 1.917 ( 3.948 -2.649 3.871) 6.130 2.188 ( -2.900 -3.846 -6.048) 7.731 2.463 ( -2.051 2.584 0.998) 3.447 4.207 ( 3.931 -4.987 3.434) 7.219 4.548 ( 36.276 -2.658 -0.128) 36.373 5.243 ( 2.250 -32.640 0.969) 32.732 9.530 ( -18.891 21.615 14.868) 32.329 11.044 ( -40.252 12.968 -4.706) 42.551 11.304 ( -36.468 3.215 2.597) 36.701 13.296 ( 30.505 -0.835 -12.364) 32.926 14.145 ( 7.123 -34.218 -0.355) 34.953 15.769 ( 39.232 -14.441 9.449) 42.860 17.738 ( 21.517 -40.965 7.897) 46.941 19.668 ( -13.887 7.639 2.613) 16.064 27.329 ( -10.865 13.658 -17.335) 24.599 28.290 ( -11.907 14.095 0.790) 18.468 36.337 ( 5.475 -1.140 -0.311) 5.601 38.848 ( 17.699 -24.117 3.740) 30.147 ======================= Grid point 92 (43/84) ======================= q-point: ( 0.44 -0.11 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.622 ( -5.139 5.139 3.239) 7.957 1.634 ( -7.810 7.810 2.617) 11.350 1.806 ( -1.903 1.903 2.618) 3.755 2.045 ( -0.418 0.418 3.166) 3.221 2.078 ( -2.843 2.843 -2.285) 4.624 2.471 ( 1.039 -1.039 -2.158) 2.611 4.366 ( -3.911 3.911 -2.483) 6.063 5.183 ( -17.432 17.432 1.205) 24.682 5.406 ( -18.183 18.183 -1.749) 25.774 9.653 ( 18.138 -18.138 -23.711) 34.931 10.272 ( 27.280 -27.280 -0.310) 38.581 10.603 ( 25.422 -25.422 6.340) 36.507 13.167 ( -11.148 11.148 27.598) 31.784 14.697 ( -18.028 18.028 -17.968) 31.191 16.670 ( -22.618 22.618 -8.859) 33.191 18.026 ( -6.501 6.501 6.883) 11.485 19.569 ( 8.205 -8.205 -8.167) 14.189 26.716 ( 2.754 -2.754 17.769) 18.191 28.132 ( 10.576 -10.576 -4.231) 15.544 36.424 ( -3.630 3.630 0.211) 5.138 39.303 ( -17.882 17.882 -2.371) 25.400 ======================= Grid point 95 (44/84) ======================= q-point: (-0.21 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( 0.000 -15.748 -12.597) 20.166 0.754 ( 0.000 -15.092 -16.371) 22.266 1.137 ( 0.000 -22.604 -24.820) 33.571 1.771 ( -0.000 0.473 3.378) 3.411 1.810 ( -0.000 -2.264 2.519) 3.387 2.755 ( -0.000 4.820 3.670) 6.058 3.527 ( 0.000 -0.773 -0.734) 1.066 3.860 ( -0.000 -26.267 3.959) 26.563 4.212 ( -0.000 4.159 0.321) 4.171 11.119 ( 0.000 -11.812 -13.691) 18.082 11.382 ( -0.000 -9.433 7.795) 12.237 12.037 ( -0.000 30.021 -1.652) 30.067 12.847 ( -0.000 -6.587 9.238) 11.346 12.986 ( 0.000 -5.693 0.441) 5.710 13.645 ( -0.000 -29.506 6.799) 30.279 14.675 ( -0.000 -113.799 73.797) 135.632 19.999 ( -0.000 0.576 -0.002) 0.576 28.446 ( 0.000 76.560 -57.330) 95.646 29.224 ( 0.000 24.043 -22.215) 32.735 36.172 ( 0.000 0.211 -0.065) 0.221 37.240 ( -0.000 -53.467 35.189) 64.008 ======================= Grid point 99 (45/84) ======================= q-point: (-0.21 -0.12 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.709 ( 3.529 3.862 -1.994) 5.599 1.776 ( 4.598 3.995 -2.032) 6.421 1.865 ( 4.640 2.490 -2.047) 5.650 2.049 ( 0.174 1.145 -1.143) 1.627 2.128 ( 1.820 1.765 -0.354) 2.560 2.440 ( -2.037 -1.789 3.484) 4.414 4.441 ( 3.105 4.319 1.442) 5.511 5.334 ( 4.060 32.256 -0.352) 32.512 5.881 ( 20.018 4.225 0.912) 20.479 9.321 ( -12.231 -29.117 15.790) 35.309 9.705 ( -26.047 -26.833 0.723) 37.403 10.311 ( -6.336 -43.463 -1.228) 43.940 13.364 ( 8.414 14.257 -26.204) 30.995 14.987 ( 9.637 2.182 19.452) 21.818 16.887 ( 1.200 34.253 4.033) 34.510 18.260 ( 14.437 -18.127 -9.597) 25.082 19.420 ( -6.432 -4.008 8.204) 11.169 26.689 ( 0.170 -3.379 -11.642) 12.123 27.934 ( -8.262 -9.328 4.223) 13.157 36.480 ( 1.847 5.354 -0.046) 5.664 39.639 ( 13.779 16.707 1.097) 21.684 ======================= Grid point 100 (46/84) ======================= q-point: (-0.21 -0.12 0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.819 ( 1.693 1.984 -1.170) 2.859 1.869 ( 0.928 1.591 0.365) 1.878 2.020 ( 3.457 2.078 -2.218) 4.603 2.100 ( 1.197 2.417 -2.098) 3.417 2.190 ( 0.494 1.686 -0.259) 1.776 2.329 ( -3.630 -2.547 4.527) 6.337 4.593 ( 1.715 5.253 0.125) 5.528 5.981 ( 4.737 20.831 -0.553) 21.370 6.234 ( 3.638 6.153 1.772) 7.365 8.048 ( -11.479 -49.736 0.070) 51.043 8.955 ( -21.306 -14.937 -19.793) 32.693 9.579 ( 5.446 -20.729 27.869) 35.157 13.769 ( 8.899 6.995 -28.138) 30.329 14.857 ( -6.936 -10.824 24.085) 27.302 17.402 ( -5.792 20.205 -1.825) 21.097 17.997 ( 7.779 -22.039 -2.994) 23.563 19.387 ( -1.124 4.945 2.397) 5.609 26.636 ( 1.171 -3.198 -4.271) 5.462 27.649 ( -3.324 -6.285 2.757) 7.626 36.604 ( 0.881 3.567 0.035) 3.675 40.152 ( 4.874 13.169 0.210) 14.044 ======================= Grid point 101 (47/84) ======================= q-point: ( 0.79 -0.12 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.859 ( 0.316 -0.316 -1.133) 1.218 1.901 ( -0.699 0.699 2.456) 2.648 2.064 ( 0.562 -0.562 -2.290) 2.424 2.179 ( -0.727 0.727 -1.781) 2.057 2.207 ( -1.127 1.127 1.052) 1.909 2.234 ( -0.639 0.639 1.949) 2.148 4.681 ( -2.458 2.458 0.133) 3.479 6.306 ( -3.657 3.657 -2.219) 5.628 6.313 ( -8.482 8.482 3.353) 12.455 7.311 ( 21.317 -21.317 1.045) 30.165 8.494 ( 1.983 -1.983 -33.919) 34.035 9.465 ( 8.556 -8.556 36.028) 38.006 13.963 ( 6.823 -6.823 -31.110) 32.572 14.595 ( -3.123 3.123 27.655) 28.006 17.518 ( -4.345 4.345 -10.292) 11.987 17.857 ( 6.983 -6.983 8.375) 12.949 19.443 ( -3.415 3.415 -0.529) 4.859 26.613 ( 2.274 -2.274 -1.579) 3.583 27.549 ( 1.820 -1.820 1.703) 3.086 36.651 ( -1.154 1.154 -0.019) 1.633 40.343 ( -5.137 5.137 -0.066) 7.265 ======================= Grid point 106 (48/84) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( -0.000 14.561 0.000) 14.561 1.309 ( -0.000 20.191 0.000) 20.191 1.758 ( 0.000 -1.725 -0.000) 1.725 1.899 ( -0.000 0.447 0.000) 0.447 1.932 ( -0.000 16.430 0.000) 16.430 2.549 ( 0.000 -5.098 -0.000) 5.098 3.556 ( -0.000 0.701 0.000) 0.701 4.261 ( -0.000 4.013 0.000) 4.013 5.279 ( -0.000 31.138 0.000) 31.138 10.356 ( 0.000 -32.501 -0.000) 32.501 11.756 ( -0.000 22.398 0.000) 22.398 12.641 ( -0.000 28.589 0.000) 28.589 13.259 ( -0.000 6.747 0.000) 6.747 13.459 ( -0.000 13.993 0.000) 13.993 14.098 ( 0.000 -3.261 -0.000) 3.261 18.420 ( -0.000 39.274 0.000) 39.274 19.893 ( 0.000 -2.146 -0.000) 2.146 26.472 ( -0.000 5.265 0.000) 5.265 28.624 ( 0.000 -12.511 -0.000) 12.511 36.158 ( 0.000 -0.349 -0.000) 0.349 38.706 ( -0.000 18.135 0.000) 18.135 ======================= Grid point 107 (49/84) ======================= q-point: ( 0.14 -0.14 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( 2.892 8.413 0.000) 8.897 1.665 ( -0.831 9.235 0.000) 9.273 1.761 ( 1.885 5.791 0.000) 6.090 1.933 ( 4.140 -1.639 -0.000) 4.453 2.113 ( -2.675 2.746 0.000) 3.834 2.496 ( -0.013 0.875 0.000) 0.875 3.878 ( 27.917 0.961 -0.000) 27.934 4.344 ( 1.468 2.232 0.000) 2.672 5.824 ( 0.130 21.007 0.000) 21.008 9.777 ( -0.286 -23.573 -0.000) 23.575 11.823 ( -44.031 18.291 0.000) 47.679 12.422 ( -56.081 -0.025 0.000) 56.081 12.723 ( -6.619 6.071 0.000) 8.982 14.372 ( 35.631 22.085 -0.000) 41.920 14.953 ( 55.234 -1.632 -0.000) 55.259 19.010 ( -13.066 28.725 0.000) 31.557 19.750 ( -5.134 -8.581 -0.000) 10.000 26.599 ( -1.357 7.932 0.000) 8.047 28.334 ( -5.354 -9.632 -0.000) 11.020 36.212 ( 5.424 -0.062 -0.000) 5.424 39.114 ( 7.215 13.611 0.000) 15.405 ======================= Grid point 108 (50/84) ======================= q-point: ( 0.14 -0.14 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.722 ( 2.570 4.081 0.000) 4.823 1.737 ( 2.901 0.968 -0.000) 3.059 1.941 ( 2.723 0.485 -0.000) 2.766 2.033 ( 2.326 5.865 0.000) 6.309 2.062 ( -1.478 -0.996 0.000) 1.782 2.485 ( -2.316 -1.178 0.000) 2.599 4.410 ( 3.092 -0.235 -0.000) 3.101 4.622 ( 38.953 1.059 -0.000) 38.967 6.127 ( 1.007 6.874 0.000) 6.948 9.321 ( -5.646 -17.644 -0.000) 18.525 10.728 ( -72.418 3.488 0.000) 72.502 11.286 ( -49.837 -0.902 0.000) 49.845 13.018 ( 13.032 9.798 -0.000) 16.305 15.241 ( 14.637 5.715 -0.000) 15.713 15.966 ( 45.949 -2.716 -0.000) 46.029 19.055 ( -25.729 16.182 0.000) 30.395 19.371 ( -4.536 -14.695 -0.000) 15.379 26.722 ( -4.095 9.064 0.000) 9.946 28.034 ( -8.317 -5.190 0.000) 9.803 36.357 ( 7.692 0.204 -0.000) 7.695 39.526 ( 13.530 4.635 -0.000) 14.302 ======================= Grid point 109 (51/84) ======================= q-point: (-0.86 -0.14 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.834 ( 3.855 0.820 -0.000) 3.941 1.850 ( 2.337 3.511 0.000) 4.218 1.972 ( 5.207 -4.611 -0.000) 6.955 2.042 ( 1.541 -0.856 -0.000) 1.763 2.161 ( -1.691 5.324 0.000) 5.586 2.355 ( -3.468 -4.803 -0.000) 5.924 4.471 ( 5.509 -2.424 -0.000) 6.018 5.406 ( 34.906 -1.298 -0.000) 34.931 6.148 ( 2.121 -7.423 -0.000) 7.720 8.707 ( -21.080 -13.266 0.000) 24.907 9.344 ( -67.085 9.672 0.000) 67.778 10.519 ( -26.515 5.285 0.000) 27.037 13.553 ( 13.203 15.013 0.000) 19.993 15.155 ( -9.877 -14.257 -0.000) 17.344 16.697 ( 30.820 -4.058 -0.000) 31.086 18.744 ( -27.966 11.159 0.000) 30.110 19.109 ( 8.546 -13.974 -0.000) 16.380 26.796 ( -6.807 9.048 0.000) 11.323 27.804 ( -8.265 0.084 0.000) 8.266 36.503 ( 6.111 -0.537 -0.000) 6.135 39.827 ( 16.447 -6.094 -0.000) 17.540 ======================= Grid point 112 (52/84) ======================= q-point: ( 0.14 0.86 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.890 ( 1.635 -1.635 -0.000) 2.312 1.921 ( -1.643 1.643 0.000) 2.324 1.976 ( 5.479 -5.479 -0.000) 7.749 2.082 ( 2.579 -2.579 -0.000) 3.647 2.195 ( -3.411 3.411 0.000) 4.825 2.222 ( 1.388 -1.388 -0.000) 1.963 4.512 ( 5.371 -5.371 -0.000) 7.596 5.893 ( 13.659 -13.659 -0.000) 19.317 5.964 ( 11.701 -11.701 -0.000) 16.548 8.263 ( -9.262 9.262 0.000) 13.098 8.690 ( -39.022 39.022 0.000) 55.185 10.329 ( -11.566 11.566 0.000) 16.356 14.006 ( -10.181 10.181 0.000) 14.398 14.691 ( 9.497 -9.497 -0.000) 13.430 16.995 ( 13.831 -13.831 -0.000) 19.561 18.534 ( -18.380 18.380 0.000) 25.993 19.073 ( 13.628 -13.628 -0.000) 19.272 26.818 ( -8.419 8.419 0.000) 11.906 27.717 ( -5.154 5.154 0.000) 7.288 36.564 ( 2.876 -2.876 -0.000) 4.067 39.935 ( 14.084 -14.084 -0.000) 19.918 ======================= Grid point 122 (53/84) ======================= q-point: (-0.52 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( 0.000 -5.532 -2.365) 6.017 1.634 ( -0.000 -8.082 1.204) 8.171 1.684 ( -0.000 -0.822 1.556) 1.760 1.900 ( 0.000 -3.173 -0.946) 3.311 2.375 ( 0.000 3.810 -4.757) 6.094 2.496 ( 0.000 -4.459 -0.853) 4.539 3.580 ( 0.000 0.042 -0.340) 0.342 4.238 ( -0.000 -4.809 2.726) 5.528 5.783 ( 0.000 -22.141 1.000) 22.164 9.489 ( -0.000 14.946 9.163) 17.531 12.502 ( 0.000 -11.498 -10.668) 15.684 13.147 ( -0.000 -7.655 7.652) 10.824 13.292 ( 0.000 -15.944 -5.343) 16.815 13.678 ( -0.000 -11.700 1.628) 11.813 14.118 ( 0.000 3.677 -2.200) 4.284 18.383 ( -0.000 -47.019 13.832) 49.011 19.992 ( 0.000 1.870 -0.757) 2.017 27.286 ( 0.000 11.965 -12.554) 17.343 28.284 ( -0.000 10.862 -0.049) 10.863 36.153 ( -0.000 0.280 -0.029) 0.282 38.964 ( 0.000 -18.657 1.850) 18.748 ======================= Grid point 123 (54/84) ======================= q-point: (-0.52 -0.15 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.483 ( 3.173 -6.905 -5.283) 9.255 1.497 ( 4.990 -7.945 -4.420) 10.371 1.717 ( 3.924 -1.422 2.198) 4.717 1.857 ( 1.825 -3.112 2.552) 4.419 2.246 ( -2.359 -8.011 -8.209) 11.710 2.499 ( -1.476 2.923 0.545) 3.320 3.868 ( 26.227 -1.229 -0.363) 26.258 4.154 ( 1.888 -4.800 4.076) 6.574 5.214 ( 0.721 -32.878 1.433) 32.917 9.827 ( -9.613 25.929 12.041) 30.162 11.892 ( -37.577 -10.024 -9.767) 40.099 12.194 ( -45.677 -8.261 4.866) 46.673 12.779 ( 12.700 -3.003 -3.611) 13.540 13.858 ( 21.846 -29.578 -4.868) 37.091 14.849 ( 47.523 -8.141 4.219) 48.399 17.351 ( 14.547 -59.577 18.819) 64.149 19.909 ( -8.635 1.792 0.793) 8.854 27.530 ( -7.766 18.487 -19.126) 27.710 28.506 ( -8.166 17.668 -1.666) 19.535 36.220 ( 5.178 0.227 -0.177) 5.186 38.557 ( 9.868 -28.811 5.091) 30.876 ======================= Grid point 124 (55/84) ======================= q-point: (-0.52 -0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( 5.296 -5.296 -6.173) 9.706 1.495 ( 7.289 -7.289 -8.051) 13.079 1.743 ( 3.693 -3.693 0.799) 5.284 1.843 ( 3.901 -3.901 5.836) 8.031 2.121 ( 2.793 -2.793 -9.710) 10.483 2.510 ( -2.085 2.085 1.026) 3.122 4.120 ( 3.217 -3.217 4.423) 6.345 4.455 ( 18.382 -18.382 -0.939) 26.013 4.561 ( 19.552 -19.552 2.324) 27.748 10.039 ( -25.226 25.226 11.154) 37.377 11.401 ( -19.747 19.747 -4.098) 28.225 11.457 ( -15.362 15.362 5.004) 22.295 13.216 ( 13.437 -13.437 -18.271) 26.362 13.427 ( 27.071 -27.071 3.910) 38.483 15.319 ( 29.768 -29.768 11.291) 43.586 16.835 ( 45.080 -45.080 15.409) 65.589 19.822 ( -6.994 6.994 1.982) 10.088 27.657 ( -17.652 17.652 -20.357) 32.212 28.616 ( -16.845 16.845 -3.538) 24.084 36.299 ( 2.796 -2.796 -0.455) 3.980 38.325 ( 25.262 -25.262 7.187) 36.442 ======================= Grid point 133 (56/84) ======================= q-point: (-0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( 0.000 -0.000 -18.920) 18.920 0.461 ( 0.000 -0.000 -18.920) 18.920 0.912 ( 0.000 -0.000 -38.512) 38.512 1.776 ( -0.000 0.000 3.586) 3.586 1.776 ( -0.000 0.000 3.586) 3.586 2.816 ( -0.000 0.000 4.668) 4.668 3.519 ( 0.000 -0.000 -0.757) 0.757 3.519 ( 0.000 -0.000 -0.757) 0.757 4.353 ( -0.000 0.000 7.519) 7.519 10.994 ( 0.000 -0.000 -14.176) 14.176 10.994 ( 0.000 -0.000 -14.176) 14.176 12.775 ( -0.000 0.000 9.246) 9.246 12.775 ( -0.000 0.000 9.246) 9.246 12.928 ( -0.000 0.000 0.639) 0.639 12.928 ( -0.000 0.000 0.639) 0.639 12.963 ( -0.000 0.000 0.900) 0.900 20.007 ( -0.000 0.000 1.438) 1.438 29.109 ( -0.000 0.000 5.760) 5.760 30.433 ( 0.000 -0.000 -4.644) 4.644 36.174 ( 0.000 -0.000 -0.068) 0.068 36.174 ( 0.000 -0.000 -0.068) 0.068 ======================= Grid point 137 (57/84) ======================= q-point: (-0.17 -0.17 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.777 ( 2.609 2.609 -2.240) 4.317 1.840 ( 2.018 2.018 -1.292) 3.133 1.936 ( 4.247 4.247 -2.182) 6.391 2.069 ( 1.369 1.369 -2.928) 3.510 2.171 ( 1.662 1.662 1.617) 2.853 2.394 ( -2.678 -2.678 4.459) 5.850 4.530 ( 4.033 4.033 0.623) 5.738 5.817 ( 13.016 13.016 -1.456) 18.465 6.046 ( 12.246 12.246 2.464) 17.493 8.534 ( -34.600 -34.600 1.257) 48.947 9.517 ( -26.405 -26.405 -19.567) 42.158 9.535 ( -7.669 -7.669 32.400) 34.167 13.598 ( 8.901 8.901 -31.693) 34.101 14.963 ( -3.560 -3.560 25.639) 26.128 17.400 ( 12.847 12.847 8.435) 20.031 17.942 ( -8.267 -8.267 -15.821) 19.672 19.390 ( 0.132 0.132 6.429) 6.432 26.638 ( -1.373 -1.373 -7.979) 8.212 27.760 ( -7.200 -7.200 3.787) 10.864 36.565 ( 2.964 2.964 0.043) 4.192 39.959 ( 13.285 13.285 0.636) 18.798 ======================= Grid point 138 (58/84) ======================= q-point: (-0.17 -0.17 0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( 0.853 0.853 -1.856) 2.213 1.897 ( 0.980 0.980 1.878) 2.334 2.048 ( 0.879 0.879 -3.169) 3.404 2.152 ( 2.374 2.374 -1.920) 3.868 2.216 ( 0.548 0.548 1.219) 1.444 2.277 ( -2.608 -2.608 3.519) 5.098 4.679 ( 2.533 2.533 0.015) 3.583 6.249 ( 7.743 7.743 -1.875) 11.109 6.380 ( 3.879 3.879 3.882) 6.720 7.297 ( -20.447 -20.447 -0.322) 28.919 8.619 ( -13.582 -13.582 -31.938) 37.268 9.385 ( -1.147 -1.147 37.959) 37.994 13.856 ( 3.292 3.292 -32.038) 32.374 14.689 ( -5.748 -5.748 27.457) 28.635 17.616 ( -5.058 -5.058 -10.993) 13.115 17.743 ( 4.011 4.011 7.760) 9.612 19.461 ( 1.639 1.639 0.878) 2.478 26.596 ( -0.610 -0.610 -2.888) 3.014 27.557 ( -2.530 -2.530 2.244) 4.224 36.652 ( 1.112 1.112 0.020) 1.573 40.345 ( 4.963 4.963 0.077) 7.019 ======================= Grid point 144 (59/84) ======================= q-point: ( 0.18 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( -0.000 9.669 0.000) 9.669 1.698 ( -0.000 17.292 0.000) 17.292 1.720 ( 0.000 -1.866 -0.000) 1.866 1.887 ( 0.000 -1.655 -0.000) 1.655 2.147 ( -0.000 3.635 0.000) 3.635 2.496 ( -0.000 0.953 0.000) 0.953 3.566 ( -0.000 0.341 0.000) 0.341 4.329 ( -0.000 2.329 0.000) 2.329 5.824 ( -0.000 20.799 0.000) 20.799 9.780 ( 0.000 -23.299 -0.000) 23.299 12.189 ( -0.000 18.903 0.000) 18.903 13.164 ( -0.000 21.149 0.000) 21.149 13.367 ( -0.000 3.265 0.000) 3.265 13.718 ( -0.000 10.439 0.000) 10.439 14.016 ( 0.000 -3.504 -0.000) 3.504 19.148 ( -0.000 30.358 0.000) 30.358 19.807 ( 0.000 -6.889 -0.000) 6.889 26.614 ( -0.000 8.539 0.000) 8.539 28.391 ( 0.000 -9.811 -0.000) 9.811 36.152 ( 0.000 -0.247 -0.000) 0.247 39.040 ( -0.000 13.570 0.000) 13.570 ======================= Grid point 145 (60/84) ======================= q-point: ( 0.18 -0.18 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( 1.635 4.379 0.000) 4.674 1.694 ( 1.240 -0.641 -0.000) 1.396 1.868 ( 3.403 -3.940 -0.000) 5.206 2.016 ( 0.054 12.467 0.000) 12.467 2.097 ( -1.664 -3.080 -0.000) 3.500 2.532 ( -2.103 1.499 0.000) 2.583 3.894 ( 28.716 0.599 -0.000) 28.722 4.364 ( 1.435 -0.457 -0.000) 1.506 6.114 ( 0.356 6.795 0.000) 6.805 9.389 ( -1.638 -13.949 -0.000) 14.045 12.143 ( -57.341 12.049 0.000) 58.593 12.405 ( -57.142 -1.756 0.000) 57.169 12.821 ( -1.395 3.296 0.000) 3.579 14.691 ( 38.288 8.453 -0.000) 39.210 14.925 ( 54.131 -0.796 -0.000) 54.137 19.488 ( -15.194 17.649 0.000) 23.289 19.499 ( -6.402 -16.567 -0.000) 17.761 26.794 ( -2.638 10.945 0.000) 11.258 28.177 ( -5.167 -5.291 -0.000) 7.395 36.211 ( 5.699 -0.011 -0.000) 5.699 39.310 ( 7.178 4.751 -0.000) 8.607 ======================= Grid point 146 (61/84) ======================= q-point: (-0.82 -0.18 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.751 ( 3.988 0.425 -0.000) 4.010 1.786 ( 3.333 2.203 -0.000) 3.996 1.857 ( 5.407 -6.004 -0.000) 8.080 2.025 ( 0.451 -2.532 -0.000) 2.572 2.205 ( -2.210 8.141 0.000) 8.436 2.438 ( -4.478 -3.413 0.000) 5.631 4.376 ( 3.611 -3.083 -0.000) 4.748 4.628 ( 38.901 -0.550 -0.000) 38.905 6.116 ( 1.148 -7.976 -0.000) 8.058 9.055 ( -11.949 -7.513 0.000) 14.114 10.808 ( -73.499 4.345 0.000) 73.628 11.268 ( -45.914 -0.840 0.000) 45.921 13.202 ( 18.887 7.868 -0.000) 20.460 15.197 ( 9.194 -9.902 -0.000) 13.512 15.924 ( 43.812 -1.866 -0.000) 43.851 18.997 ( 1.494 -22.136 -0.000) 22.187 19.315 ( -25.837 9.633 0.000) 27.575 26.936 ( -6.464 11.713 0.000) 13.379 27.981 ( -8.407 0.320 0.000) 8.413 36.358 ( 7.656 -0.080 -0.000) 7.656 39.508 ( 13.584 -6.538 -0.000) 15.075 ======================= Grid point 149 (62/84) ======================= q-point: (-0.82 -0.18 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.836 ( 3.560 -0.836 -0.000) 3.657 1.847 ( 6.487 -6.684 -0.000) 9.315 1.910 ( 3.205 1.943 -0.000) 3.748 2.009 ( 3.168 -2.392 -0.000) 3.969 2.253 ( -3.710 -4.469 -0.000) 5.808 2.274 ( -4.019 5.323 0.000) 6.670 4.391 ( 5.887 -5.172 -0.000) 7.836 5.353 ( 33.368 -3.534 -0.000) 33.554 5.855 ( 3.276 -20.964 -0.000) 21.219 8.608 ( -21.864 4.364 0.000) 22.296 9.674 ( -55.319 22.509 0.000) 59.723 10.646 ( -20.719 7.272 0.000) 21.958 13.859 ( 21.417 14.277 -0.000) 25.739 14.746 ( -10.258 -25.221 -0.000) 27.227 16.569 ( 27.852 -9.887 -0.000) 29.555 18.753 ( 16.609 -20.871 -0.000) 26.673 18.986 ( -24.433 13.190 0.000) 27.766 27.007 ( -9.686 11.370 0.000) 14.936 27.863 ( -8.739 5.713 0.000) 10.441 36.482 ( 5.157 -1.623 -0.000) 5.406 39.599 ( 17.524 -15.530 -0.000) 23.415 ======================= Grid point 161 (63/84) ======================= q-point: (-0.47 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( 0.000 -9.735 -5.312) 11.090 1.465 ( 0.000 -7.756 -4.975) 9.214 1.672 ( -0.000 -0.340 3.498) 3.515 1.839 ( -0.000 -3.357 2.183) 4.004 2.273 ( 0.000 -10.306 -9.410) 13.956 2.518 ( -0.000 3.510 0.779) 3.595 3.576 ( 0.000 -0.428 -0.515) 0.669 4.135 ( -0.000 -4.613 4.187) 6.230 5.208 ( 0.000 -32.827 1.716) 32.872 9.927 ( -0.000 27.453 12.196) 30.040 12.195 ( 0.000 -17.321 -16.167) 23.694 12.877 ( 0.000 -23.374 -8.010) 24.709 12.963 ( -0.000 -10.199 12.270) 15.955 13.405 ( -0.000 -13.829 1.544) 13.915 14.146 ( 0.000 -2.189 -1.057) 2.431 17.193 ( -0.000 -68.415 22.161) 71.915 20.000 ( -0.000 -0.540 0.385) 0.663 27.615 ( 0.000 20.861 -19.406) 28.492 28.595 ( 0.000 19.437 -3.007) 19.669 36.160 ( 0.000 0.375 -0.045) 0.378 38.455 ( -0.000 -30.779 5.628) 31.289 ======================= Grid point 162 (64/84) ======================= q-point: (-0.47 -0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( 9.314 -9.460 -8.264) 15.638 1.350 ( 3.161 -6.453 -10.018) 12.329 1.677 ( 1.803 -3.163 3.474) 5.032 1.773 ( 2.884 -4.437 5.703) 7.780 2.070 ( 1.999 -8.225 -14.510) 16.799 2.553 ( -1.997 2.340 2.824) 4.176 3.842 ( 25.309 -1.247 -0.061) 25.340 4.078 ( 1.100 -2.233 4.690) 5.309 4.488 ( 0.598 -35.745 1.910) 35.801 10.456 ( -13.874 33.522 9.064) 37.395 11.738 ( -13.904 -3.186 -9.438) 17.104 12.027 ( -31.694 -7.787 4.609) 32.960 12.694 ( 17.382 -6.099 -2.007) 18.530 13.223 ( 5.757 -28.988 -6.406) 30.240 14.569 ( 40.489 -19.810 7.757) 45.738 15.981 ( 34.520 -71.692 24.218) 83.174 19.941 ( -4.194 1.387 1.355) 4.620 28.003 ( -14.046 26.703 -17.662) 34.961 28.944 ( -13.598 24.992 -10.798) 30.432 36.222 ( 4.195 -0.107 -0.284) 4.206 37.877 ( 16.512 -36.436 10.213) 41.286 ======================= Grid point 183 (65/84) ======================= q-point: ( 0.23 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.659 ( -0.000 4.654 0.000) 4.654 1.683 ( 0.000 -1.750 -0.000) 1.750 1.829 ( 0.000 -3.857 -0.000) 3.857 2.017 ( -0.000 13.609 0.000) 13.609 2.118 ( 0.000 -4.376 -0.000) 4.376 2.558 ( -0.000 3.134 0.000) 3.134 3.572 ( -0.000 0.266 0.000) 0.266 4.349 ( 0.000 -0.505 -0.000) 0.505 6.111 ( -0.000 6.677 0.000) 6.677 9.404 ( 0.000 -12.991 -0.000) 12.991 12.512 ( -0.000 12.030 0.000) 12.030 13.377 ( 0.000 -2.462 -0.000) 2.462 13.484 ( -0.000 9.538 0.000) 9.538 13.863 ( -0.000 3.149 0.000) 3.149 13.985 ( -0.000 0.784 0.000) 0.784 19.574 ( 0.000 -16.680 -0.000) 16.680 19.649 ( -0.000 18.217 0.000) 18.217 26.822 ( -0.000 11.636 0.000) 11.636 28.232 ( 0.000 -5.289 -0.000) 5.289 36.149 ( 0.000 -0.074 -0.000) 0.074 39.235 ( -0.000 4.787 0.000) 4.787 ======================= Grid point 184 (66/84) ======================= q-point: (-0.77 -0.23 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.679 ( 2.717 -0.729 -0.000) 2.813 1.727 ( 2.162 0.572 -0.000) 2.237 1.765 ( 3.166 -5.756 -0.000) 6.570 2.018 ( 0.254 -4.278 -0.000) 4.285 2.243 ( -1.390 9.474 0.000) 9.576 2.531 ( -4.185 -1.805 0.000) 4.558 3.901 ( 28.688 0.041 -0.000) 28.688 4.322 ( 1.672 -3.567 -0.000) 3.940 6.098 ( 0.555 -8.309 -0.000) 8.327 9.214 ( -4.267 -2.642 0.000) 5.019 12.295 ( -67.580 2.424 0.000) 67.623 12.344 ( -56.089 -4.333 0.000) 56.256 12.862 ( 10.622 0.941 -0.000) 10.663 14.714 ( 37.301 -6.129 -0.000) 37.802 14.920 ( 52.453 0.048 -0.000) 52.453 19.034 ( -3.587 -29.421 -0.000) 29.639 19.749 ( -15.237 8.262 0.000) 17.333 27.047 ( -4.019 13.669 0.000) 14.247 28.128 ( -5.397 0.913 0.000) 5.474 36.212 ( 5.728 0.112 -0.000) 5.730 39.292 ( 7.166 -6.803 -0.000) 9.881 ======================= Grid point 187 (67/84) ======================= q-point: (-0.77 -0.23 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.721 ( 5.338 -6.716 -0.000) 8.579 1.753 ( 4.340 -0.307 -0.000) 4.351 1.809 ( 5.631 -0.115 -0.000) 5.633 1.961 ( 1.922 -3.643 -0.000) 4.119 2.351 ( -5.399 -4.670 -0.000) 7.139 2.351 ( -3.300 6.024 0.000) 6.869 4.285 ( 4.175 -5.530 -0.000) 6.929 4.600 ( 37.844 -2.027 -0.000) 37.899 5.804 ( 1.783 -21.993 -0.000) 22.065 9.042 ( -17.732 6.929 0.000) 19.037 10.917 ( -64.013 6.647 0.000) 64.357 11.253 ( -39.236 -0.501 0.000) 39.240 13.337 ( 26.393 5.219 -0.000) 26.904 14.839 ( 5.260 -24.623 -0.000) 25.179 15.854 ( 41.224 -6.083 -0.000) 41.671 18.437 ( 12.785 -32.717 -0.000) 35.126 19.482 ( -22.361 7.368 0.000) 23.543 27.203 ( -8.968 14.226 0.000) 16.817 28.059 ( -9.679 7.516 0.000) 12.254 36.354 ( 6.988 -0.330 -0.000) 6.996 39.257 ( 14.701 -17.622 -0.000) 22.949 ======================= Grid point 189 (68/84) ======================= q-point: ( 0.23 0.77 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( 6.479 -6.479 -0.000) 9.162 1.804 ( 2.452 -2.452 -0.000) 3.468 1.909 ( 2.574 -2.574 -0.000) 3.641 1.932 ( 4.886 -4.886 -0.000) 6.909 2.211 ( -0.929 0.929 0.000) 1.314 2.375 ( -4.387 4.387 0.000) 6.205 4.272 ( 5.963 -5.963 -0.000) 8.433 5.236 ( 17.939 -17.939 -0.000) 25.370 5.337 ( 18.206 -18.206 -0.000) 25.747 8.880 ( -20.686 20.686 0.000) 29.255 10.269 ( -35.102 35.102 0.000) 49.642 10.844 ( -13.170 13.170 0.000) 18.625 14.085 ( 8.047 -8.047 -0.000) 11.379 14.163 ( 15.799 -15.799 -0.000) 22.343 16.240 ( 22.656 -22.656 -0.000) 32.040 18.249 ( 27.820 -27.820 -0.000) 39.344 19.297 ( -16.646 16.646 0.000) 23.541 27.258 ( -12.802 12.802 0.000) 18.105 28.037 ( -11.017 11.017 0.000) 15.580 36.432 ( 3.305 -3.305 -0.000) 4.673 39.218 ( 20.528 -20.528 -0.000) 29.031 ======================= Grid point 201 (69/84) ======================= q-point: (-0.42 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( 0.000 -12.078 -8.196) 14.597 1.317 ( 0.000 -7.392 -11.492) 13.664 1.668 ( -0.000 -0.134 4.627) 4.629 1.735 ( -0.000 -7.055 5.039) 8.670 2.048 ( 0.000 -10.309 -16.490) 19.447 2.578 ( -0.000 2.480 4.022) 4.725 3.563 ( 0.000 -0.851 -0.628) 1.058 4.068 ( -0.000 -1.689 4.661) 4.957 4.485 ( 0.000 -35.445 2.508) 35.534 10.602 ( -0.000 37.153 11.590) 38.919 11.832 ( 0.000 -16.914 -19.673) 25.944 12.382 ( 0.000 -22.982 -9.759) 24.968 12.738 ( -0.000 -11.054 15.521) 19.055 13.144 ( 0.000 -10.851 0.868) 10.886 13.978 ( -0.000 -15.216 2.284) 15.387 15.587 ( -0.000 -86.043 27.114) 90.214 19.985 ( -0.000 -0.744 1.132) 1.355 28.159 ( 0.000 30.955 -14.742) 34.286 29.100 ( 0.000 30.727 -14.637) 34.035 36.168 ( 0.000 0.357 -0.058) 0.361 37.700 ( -0.000 -42.284 11.161) 43.732 ======================= Grid point 202 (70/84) ======================= q-point: (-0.42 -0.24 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( 10.221 -10.221 -10.801) 18.044 1.178 ( 9.220 -9.220 -11.840) 17.612 1.603 ( 1.545 -1.545 1.412) 2.602 1.712 ( 2.233 -2.233 5.885) 6.679 1.926 ( 5.486 -5.486 -19.312) 20.811 2.600 ( -2.174 2.174 6.289) 7.000 3.799 ( 12.162 -12.162 -0.740) 17.216 3.845 ( 13.611 -13.611 1.869) 19.340 4.078 ( -0.902 0.902 6.051) 6.184 11.065 ( -21.232 21.232 -3.749) 30.260 11.803 ( 5.740 -5.740 -1.483) 8.251 11.889 ( -7.722 7.722 -2.968) 11.316 12.477 ( 9.118 -9.118 5.446) 13.997 12.888 ( 1.876 -1.876 -5.243) 5.876 14.028 ( 31.868 -31.868 9.220) 46.002 14.547 ( 61.325 -61.325 21.696) 89.399 19.964 ( -0.854 0.854 1.453) 1.890 28.527 ( -20.571 20.571 -4.575) 29.450 29.528 ( -29.702 29.702 -22.043) 47.438 36.208 ( 1.531 -1.531 -0.275) 2.182 37.132 ( 32.254 -32.254 12.624) 47.329 ======================= Grid point 223 (71/84) ======================= q-point: (-0.73 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.649 ( 0.000 -1.452 -0.000) 1.452 1.704 ( 0.000 -0.283 -0.000) 0.283 1.732 ( 0.000 -5.370 -0.000) 5.370 2.015 ( 0.000 -5.123 -0.000) 5.123 2.258 ( -0.000 9.884 0.000) 9.884 2.583 ( 0.000 -1.001 -0.000) 1.001 3.578 ( -0.000 0.336 0.000) 0.336 4.305 ( 0.000 -3.738 -0.000) 3.738 6.093 ( 0.000 -8.420 -0.000) 8.420 9.255 ( 0.000 -1.178 -0.000) 1.178 12.676 ( -0.000 3.797 0.000) 3.797 13.260 ( 0.000 -8.879 -0.000) 8.879 13.550 ( 0.000 -3.098 -0.000) 3.098 13.839 ( 0.000 -5.389 -0.000) 5.389 14.046 ( -0.000 4.663 0.000) 4.663 19.081 ( 0.000 -32.107 -0.000) 32.107 19.910 ( -0.000 7.716 0.000) 7.716 27.090 ( -0.000 14.402 0.000) 14.402 28.186 ( -0.000 1.225 0.000) 1.225 36.149 ( -0.000 0.122 0.000) 0.122 39.218 ( 0.000 -6.874 -0.000) 6.874 ======================= Grid point 226 (72/84) ======================= q-point: (-0.73 -0.27 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.638 ( 2.531 -5.428 -0.000) 5.989 1.669 ( 3.499 -1.066 -0.000) 3.658 1.701 ( 4.432 -3.086 -0.000) 5.401 1.927 ( 1.253 -4.493 -0.000) 4.664 2.405 ( -1.809 6.146 0.000) 6.407 2.460 ( -4.792 -4.773 -0.000) 6.763 3.895 ( 27.732 -0.690 -0.000) 27.741 4.222 ( 1.997 -5.884 -0.000) 6.213 5.778 ( 0.793 -22.454 -0.000) 22.468 9.297 ( -7.308 11.034 0.000) 13.235 12.224 ( -51.956 -7.313 0.000) 52.469 12.252 ( -63.954 -5.923 0.000) 64.228 12.863 ( 17.622 -0.934 -0.000) 17.647 14.447 ( 32.872 -19.433 -0.000) 38.187 14.904 ( 49.212 -2.335 -0.000) 49.267 18.260 ( 4.481 -46.132 -0.000) 46.349 19.857 ( -13.076 2.925 0.000) 13.399 27.357 ( -5.554 16.508 0.000) 17.417 28.233 ( -6.562 9.798 0.000) 11.793 36.216 ( 5.606 0.257 -0.000) 5.612 39.022 ( 7.799 -19.440 -0.000) 20.946 ======================= Grid point 228 (73/84) ======================= q-point: (-0.73 -0.27 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( 4.270 -5.381 -0.000) 6.869 1.738 ( 3.868 -1.283 -0.000) 4.075 1.774 ( 8.340 -3.359 -0.000) 8.992 1.868 ( 2.614 -5.761 -0.000) 6.326 2.269 ( -4.022 -2.571 0.000) 4.773 2.450 ( -2.838 3.508 0.000) 4.512 4.163 ( 4.343 -5.923 -0.000) 7.345 4.549 ( 36.496 -2.766 -0.000) 36.600 5.231 ( 2.435 -32.841 -0.000) 32.931 9.351 ( -21.687 22.670 0.000) 31.373 11.105 ( -45.439 12.273 0.000) 47.067 11.262 ( -29.299 2.068 0.000) 29.372 13.416 ( 34.011 2.353 -0.000) 34.092 14.207 ( 2.785 -35.791 -0.000) 35.900 15.630 ( 36.277 -16.427 -0.000) 39.823 17.644 ( 29.273 -43.988 -0.000) 52.838 19.638 ( -15.409 7.845 0.000) 17.291 27.519 ( -12.073 16.339 0.000) 20.315 28.298 ( -13.519 15.700 0.000) 20.718 36.341 ( 5.485 -1.010 -0.000) 5.577 38.802 ( 18.597 -25.856 -0.000) 31.849 ======================= Grid point 242 (74/84) ======================= q-point: (-0.38 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( 0.000 -9.853 -11.474) 15.124 1.083 ( 0.000 -16.125 -12.494) 20.399 1.620 ( 0.000 -1.313 -1.812) 2.238 1.666 ( -0.000 -0.055 5.270) 5.270 1.865 ( 0.000 -8.015 -19.591) 21.167 2.627 ( -0.000 2.265 7.956) 8.272 3.545 ( 0.000 -0.720 -0.691) 0.998 3.813 ( 0.000 -24.621 0.773) 24.633 4.099 ( -0.000 1.832 7.309) 7.535 11.329 ( -0.000 24.336 -1.676) 24.394 11.541 ( 0.000 -10.423 -21.796) 24.160 12.073 ( 0.000 1.670 -1.444) 2.207 12.540 ( -0.000 -7.325 17.240) 18.732 12.973 ( 0.000 -5.690 0.555) 5.717 13.486 ( -0.000 -33.402 4.742) 33.737 13.834 ( -0.000 -74.253 16.140) 75.987 19.973 ( -0.000 -0.358 1.426) 1.470 28.748 ( -0.000 21.841 1.395) 21.885 29.911 ( 0.000 45.907 -20.671) 50.346 36.174 ( 0.000 0.218 -0.065) 0.227 36.760 ( -0.000 -45.489 10.248) 46.629 ======================= Grid point 264 (75/84) ======================= q-point: (-0.68 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( 0.000 -5.197 -0.000) 5.197 1.623 ( 0.000 -1.087 -0.000) 1.087 1.650 ( 0.000 -4.821 -0.000) 4.821 1.914 ( 0.000 -4.768 -0.000) 4.768 2.424 ( -0.000 6.117 0.000) 6.117 2.518 ( 0.000 -4.967 -0.000) 4.967 3.584 ( -0.000 0.168 0.000) 0.168 4.202 ( 0.000 -5.999 -0.000) 5.999 5.770 ( 0.000 -22.560 -0.000) 22.560 9.368 ( -0.000 12.382 0.000) 12.382 12.669 ( 0.000 -4.319 -0.000) 4.319 13.020 ( 0.000 -14.109 -0.000) 14.109 13.366 ( 0.000 -14.358 -0.000) 14.358 13.655 ( 0.000 -11.841 -0.000) 11.841 14.145 ( -0.000 3.910 0.000) 3.910 18.221 ( 0.000 -51.904 -0.000) 51.904 19.995 ( -0.000 1.254 0.000) 1.254 27.417 ( -0.000 17.411 0.000) 17.411 28.305 ( -0.000 10.885 0.000) 10.885 36.153 ( -0.000 0.291 0.000) 0.291 38.941 ( 0.000 -20.117 -0.000) 20.117 ======================= Grid point 266 (76/84) ======================= q-point: (-0.68 -0.32 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.537 ( 1.106 -3.754 -0.000) 3.914 1.601 ( 7.608 -6.455 -0.000) 9.977 1.654 ( 3.869 -0.686 -0.000) 3.929 1.823 ( 1.644 -6.265 -0.000) 6.477 2.354 ( -3.758 -4.779 -0.000) 6.080 2.492 ( -1.231 2.129 0.000) 2.459 3.873 ( 26.243 -1.360 -0.000) 26.278 4.098 ( 1.985 -5.636 -0.000) 5.975 5.196 ( 1.006 -33.184 -0.000) 33.199 9.678 ( -9.627 25.972 0.000) 27.699 12.052 ( -44.216 -8.951 0.000) 45.113 12.092 ( -47.810 -8.499 0.000) 48.559 12.820 ( 20.597 -3.331 -0.000) 20.864 13.940 ( 24.042 -28.834 -0.000) 37.542 14.786 ( 43.412 -10.037 -0.000) 44.558 17.130 ( 18.483 -63.177 -0.000) 65.825 19.896 ( -9.009 1.328 0.000) 9.106 27.730 ( -7.688 19.648 0.000) 21.098 28.552 ( -9.920 21.460 0.000) 23.642 36.222 ( 5.304 0.297 -0.000) 5.312 38.495 ( 10.435 -31.378 -0.000) 33.068 ======================= Grid point 268 (77/84) ======================= q-point: ( 0.32 0.68 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( 2.439 -2.439 -0.000) 3.449 1.666 ( 8.171 -8.171 -0.000) 11.556 1.699 ( 2.473 -2.473 -0.000) 3.497 1.729 ( 6.198 -6.198 -0.000) 8.766 2.255 ( -0.978 0.978 0.000) 1.383 2.493 ( -0.674 0.674 0.000) 0.953 4.060 ( 3.751 -3.751 -0.000) 5.305 4.467 ( 18.494 -18.494 -0.000) 26.154 4.532 ( 19.765 -19.765 -0.000) 27.951 9.908 ( -28.111 28.111 0.000) 39.755 11.394 ( -13.045 13.045 0.000) 18.448 11.444 ( -20.891 20.891 0.000) 29.544 13.384 ( 23.765 -23.765 -0.000) 33.609 13.463 ( 16.654 -16.654 -0.000) 23.552 15.159 ( 29.248 -29.248 -0.000) 41.363 16.660 ( 49.868 -49.868 -0.000) 70.525 19.798 ( -7.336 7.336 0.000) 10.375 27.862 ( -16.344 16.344 0.000) 23.113 28.689 ( -21.405 21.405 0.000) 30.271 36.304 ( 2.783 -2.783 -0.000) 3.936 38.239 ( 27.262 -27.262 -0.000) 38.554 ======================= Grid point 284 (78/84) ======================= q-point: (-0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( 0.000 -0.000 -13.445) 13.445 0.840 ( 0.000 -0.000 -13.445) 13.445 1.666 ( -0.000 0.000 5.482) 5.482 1.666 ( -0.000 0.000 5.482) 5.482 1.731 ( 0.000 -0.000 -31.939) 31.939 2.656 ( -0.000 0.000 9.587) 9.587 3.537 ( 0.000 -0.000 -0.712) 0.712 3.537 ( 0.000 -0.000 -0.712) 0.712 4.136 ( -0.000 0.000 9.839) 9.839 11.430 ( 0.000 -0.000 -22.531) 22.531 11.430 ( 0.000 -0.000 -22.531) 22.531 12.461 ( -0.000 0.000 17.740) 17.740 12.461 ( -0.000 0.000 17.740) 17.740 12.914 ( -0.000 0.000 0.516) 0.516 12.914 ( -0.000 0.000 0.516) 0.516 12.941 ( -0.000 0.000 0.901) 0.901 19.970 ( -0.000 0.000 1.474) 1.474 28.976 ( -0.000 0.000 4.852) 4.852 30.538 ( 0.000 -0.000 -3.766) 3.766 36.176 ( 0.000 -0.000 -0.068) 0.068 36.176 ( 0.000 -0.000 -0.068) 0.068 ======================= Grid point 306 (79/84) ======================= q-point: (-0.64 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( 0.000 -8.542 -0.000) 8.542 1.534 ( 0.000 -2.775 -0.000) 2.775 1.604 ( 0.000 -0.752 -0.000) 0.752 1.805 ( 0.000 -6.464 -0.000) 6.464 2.399 ( 0.000 -5.809 -0.000) 5.809 2.504 ( -0.000 1.460 0.000) 1.460 3.583 ( 0.000 -0.341 -0.000) 0.341 4.078 ( 0.000 -5.431 -0.000) 5.431 5.187 ( 0.000 -33.253 -0.000) 33.253 9.771 ( -0.000 26.802 0.000) 26.802 12.508 ( 0.000 -10.940 -0.000) 10.940 12.700 ( 0.000 -16.381 -0.000) 16.381 12.984 ( 0.000 -21.909 -0.000) 21.909 13.386 ( 0.000 -13.433 -0.000) 13.433 14.159 ( 0.000 -3.667 -0.000) 3.667 16.936 ( 0.000 -72.563 -0.000) 72.563 19.991 ( 0.000 -1.060 -0.000) 1.060 27.813 ( -0.000 21.087 0.000) 21.087 28.661 ( -0.000 24.283 0.000) 24.283 36.161 ( -0.000 0.384 0.000) 0.384 38.387 ( 0.000 -33.647 -0.000) 33.647 ======================= Grid point 308 (80/84) ======================= q-point: (-0.64 -0.36 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( 11.028 -8.056 -0.000) 13.657 1.494 ( -0.628 -0.449 0.000) 0.772 1.638 ( 3.221 -0.907 -0.000) 3.346 1.640 ( 2.851 -11.850 -0.000) 12.188 2.291 ( -1.986 -0.991 0.000) 2.220 2.488 ( 0.736 -2.344 -0.000) 2.457 3.842 ( 24.904 -1.509 -0.000) 24.949 4.010 ( 1.237 -2.575 -0.000) 2.857 4.466 ( 1.104 -35.894 -0.000) 35.911 10.348 ( -12.579 37.881 0.000) 39.915 11.881 ( -32.690 -6.744 0.000) 33.378 11.947 ( -25.925 -4.609 0.000) 26.332 12.711 ( 25.812 -8.474 -0.000) 27.167 13.326 ( 9.661 -27.885 -0.000) 29.511 14.461 ( 36.259 -21.954 -0.000) 42.388 15.711 ( 38.034 -72.194 -0.000) 81.600 19.922 ( -4.352 1.262 0.000) 4.531 28.156 ( -11.092 21.086 0.000) 23.825 29.113 ( -17.416 32.158 0.000) 36.571 36.226 ( 4.396 -0.056 -0.000) 4.396 37.758 ( 17.478 -38.920 -0.000) 42.664 ======================= Grid point 349 (81/84) ======================= q-point: (-0.59 -0.41 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( 0.000 -10.466 -0.000) 10.466 1.513 ( -0.000 0.702 0.000) 0.702 1.592 ( 0.000 -0.479 -0.000) 0.479 1.611 ( 0.000 -13.209 -0.000) 13.209 2.316 ( 0.000 -1.664 -0.000) 1.664 2.478 ( 0.000 -3.820 -0.000) 3.820 3.570 ( 0.000 -0.799 -0.000) 0.799 3.999 ( 0.000 -1.946 -0.000) 1.946 4.455 ( 0.000 -35.893 -0.000) 35.893 10.463 ( -0.000 39.814 0.000) 39.814 12.248 ( 0.000 -13.244 -0.000) 13.244 12.374 ( 0.000 -14.532 -0.000) 14.532 12.508 ( 0.000 -23.008 -0.000) 23.008 13.134 ( 0.000 -10.514 -0.000) 10.514 13.952 ( 0.000 -17.144 -0.000) 17.144 15.286 ( 0.000 -84.967 -0.000) 84.967 19.968 ( 0.000 -0.947 -0.000) 0.947 28.277 ( -0.000 23.363 0.000) 23.363 29.309 ( -0.000 37.994 0.000) 37.994 36.169 ( -0.000 0.363 0.000) 0.363 37.573 ( 0.000 -44.404 -0.000) 44.404 ======================= Grid point 351 (82/84) ======================= q-point: ( 0.41 0.59 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( 9.944 -9.944 -0.000) 14.064 1.365 ( 11.430 -11.430 -0.000) 16.165 1.513 ( -2.010 2.010 0.000) 2.842 1.614 ( 1.517 -1.517 -0.000) 2.145 2.305 ( -1.639 1.639 0.000) 2.318 2.417 ( 3.722 -3.722 -0.000) 5.264 3.808 ( 12.189 -12.189 -0.000) 17.237 3.826 ( 13.042 -13.042 -0.000) 18.445 3.988 ( 0.024 -0.024 -0.000) 0.034 11.110 ( -29.333 29.333 0.000) 41.483 11.856 ( -8.518 8.518 0.000) 12.046 11.928 ( -2.733 2.733 0.000) 3.865 12.387 ( 21.033 -21.033 -0.000) 29.746 12.970 ( 5.484 -5.484 -0.000) 7.756 13.898 ( 30.923 -30.923 -0.000) 43.731 14.323 ( 57.027 -57.027 -0.000) 80.648 19.945 ( -0.875 0.875 0.000) 1.237 28.549 ( -15.401 15.401 0.000) 21.781 29.787 ( -29.573 29.573 0.000) 41.823 36.212 ( 1.628 -1.628 -0.000) 2.303 36.996 ( 31.079 -31.079 -0.000) 43.953 ======================= Grid point 393 (83/84) ======================= q-point: (-0.55 -0.45 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 0.000 -8.198 -0.000) 8.198 1.266 ( 0.000 -18.658 -0.000) 18.658 1.551 ( -0.000 2.395 0.000) 2.395 1.584 ( 0.000 -0.240 -0.000) 0.240 2.328 ( -0.000 2.043 0.000) 2.043 2.372 ( 0.000 -5.407 -0.000) 5.407 3.554 ( 0.000 -0.695 -0.000) 0.695 3.808 ( 0.000 -24.255 -0.000) 24.255 3.991 ( -0.000 0.582 0.000) 0.582 11.363 ( -0.000 45.415 0.000) 45.415 12.009 ( 0.000 -8.930 -0.000) 8.930 12.093 ( 0.000 -15.905 -0.000) 15.905 12.130 ( 0.000 -8.572 -0.000) 8.572 12.966 ( 0.000 -5.612 -0.000) 5.612 13.448 ( 0.000 -30.882 -0.000) 30.882 13.648 ( 0.000 -66.237 -0.000) 66.237 19.955 ( 0.000 -0.367 -0.000) 0.367 28.720 ( -0.000 17.642 0.000) 17.642 30.133 ( -0.000 37.524 0.000) 37.524 36.175 ( -0.000 0.221 0.000) 0.221 36.655 ( 0.000 -40.314 -0.000) 40.314 ======================= Grid point 438 (84/84) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 2.98e-04 1.10e-04 1.10e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( -0.000 0.000 0.000) 0.000 1.016 ( -0.000 0.000 0.000) 0.000 1.582 ( 0.000 -0.000 -0.000) 0.000 1.582 ( 0.000 -0.000 -0.000) 0.000 2.307 ( -0.000 0.000 0.000) 0.000 2.358 ( 0.000 -0.000 -0.000) 0.000 3.546 ( 0.000 -0.000 -0.000) 0.000 3.546 ( 0.000 -0.000 -0.000) 0.000 4.000 ( 0.000 -0.000 -0.000) 0.000 11.913 ( 0.000 -0.000 -0.000) 0.000 11.913 ( 0.000 -0.000 -0.000) 0.000 12.039 ( 0.000 -0.000 -0.000) 0.000 12.039 ( 0.000 -0.000 -0.000) 0.000 12.907 ( 0.000 -0.000 -0.000) 0.000 12.907 ( 0.000 -0.000 -0.000) 0.000 12.929 ( 0.000 -0.000 -0.000) 0.000 19.951 ( 0.000 -0.000 -0.000) 0.000 28.917 ( 0.000 -0.000 -0.000) 0.000 30.584 ( 0.000 -0.000 -0.000) 0.000 36.177 ( 0.000 -0.000 -0.000) 0.000 36.177 ( 0.000 -0.000 -0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/15246 10.0 419.210 419.210 419.660 0.000 -0.000 -0.000 3/15246 20.0 115.298 115.298 78.222 0.000 -0.000 -0.000 3/15246 30.0 69.790 69.790 42.467 0.000 -0.000 -0.000 3/15246 40.0 48.470 48.470 28.503 0.000 -0.000 -0.000 3/15246 50.0 36.047 36.047 20.823 0.000 -0.000 -0.000 3/15246 60.0 27.844 27.844 15.865 0.000 -0.000 -0.000 3/15246 70.0 21.975 21.975 12.379 0.000 -0.000 -0.000 3/15246 80.0 17.648 17.648 9.839 0.000 -0.000 -0.000 3/15246 90.0 14.435 14.435 7.963 0.000 -0.000 -0.000 3/15246 100.0 12.037 12.037 6.565 0.000 -0.000 -0.000 3/15246 110.0 10.229 10.229 5.513 0.000 -0.000 -0.000 3/15246 120.0 8.847 8.847 4.709 0.000 -0.000 -0.000 3/15246 130.0 7.772 7.772 4.085 0.000 -0.000 -0.000 3/15246 140.0 6.920 6.920 3.592 0.000 -0.000 -0.000 3/15246 150.0 6.235 6.235 3.197 0.000 -0.000 -0.000 3/15246 160.0 5.673 5.673 2.875 0.000 -0.000 -0.000 3/15246 170.0 5.206 5.206 2.609 0.000 -0.000 -0.000 3/15246 180.0 4.813 4.813 2.387 0.000 -0.000 -0.000 3/15246 190.0 4.477 4.477 2.198 0.000 -0.000 -0.000 3/15246 200.0 4.188 4.188 2.037 0.000 -0.000 -0.000 3/15246 210.0 3.935 3.935 1.897 0.000 -0.000 -0.000 3/15246 220.0 3.714 3.714 1.775 0.000 -0.000 -0.000 3/15246 230.0 3.517 3.517 1.668 0.000 -0.000 -0.000 3/15246 240.0 3.342 3.342 1.574 0.000 -0.000 -0.000 3/15246 250.0 3.184 3.184 1.489 0.000 -0.000 -0.000 3/15246 260.0 3.042 3.042 1.413 0.000 -0.000 -0.000 3/15246 270.0 2.912 2.912 1.345 0.000 -0.000 -0.000 3/15246 280.0 2.794 2.794 1.283 0.000 -0.000 -0.000 3/15246 290.0 2.686 2.686 1.227 0.000 -0.000 -0.000 3/15246 300.0 2.586 2.586 1.175 0.000 -0.000 -0.000 3/15246 310.0 2.494 2.494 1.128 0.000 -0.000 -0.000 3/15246 320.0 2.408 2.408 1.084 0.000 -0.000 -0.000 3/15246 330.0 2.329 2.329 1.044 0.000 -0.000 -0.000 3/15246 340.0 2.255 2.255 1.007 0.000 -0.000 -0.000 3/15246 350.0 2.185 2.185 0.972 0.000 -0.000 -0.000 3/15246 360.0 2.120 2.120 0.940 0.000 -0.000 -0.000 3/15246 370.0 2.059 2.059 0.910 0.000 -0.000 -0.000 3/15246 380.0 2.002 2.002 0.882 0.000 -0.000 -0.000 3/15246 390.0 1.948 1.948 0.855 0.000 -0.000 -0.000 3/15246 400.0 1.896 1.896 0.831 0.000 -0.000 -0.000 3/15246 410.0 1.848 1.848 0.807 0.000 -0.000 -0.000 3/15246 420.0 1.802 1.802 0.785 0.000 -0.000 -0.000 3/15246 430.0 1.758 1.758 0.764 0.000 -0.000 -0.000 3/15246 440.0 1.717 1.717 0.744 0.000 -0.000 -0.000 3/15246 450.0 1.677 1.677 0.726 0.000 -0.000 -0.000 3/15246 460.0 1.640 1.640 0.708 0.000 -0.000 -0.000 3/15246 470.0 1.604 1.604 0.691 0.000 -0.000 -0.000 3/15246 480.0 1.569 1.569 0.675 0.000 -0.000 -0.000 3/15246 490.0 1.536 1.536 0.660 0.000 -0.000 -0.000 3/15246 500.0 1.505 1.505 0.645 0.000 -0.000 -0.000 3/15246 510.0 1.475 1.475 0.631 0.000 -0.000 -0.000 3/15246 520.0 1.446 1.446 0.618 0.000 -0.000 -0.000 3/15246 530.0 1.418 1.418 0.605 0.000 -0.000 -0.000 3/15246 540.0 1.391 1.391 0.593 0.000 -0.000 -0.000 3/15246 550.0 1.365 1.365 0.581 0.000 -0.000 -0.000 3/15246 560.0 1.340 1.340 0.570 0.000 -0.000 -0.000 3/15246 570.0 1.317 1.317 0.559 0.000 -0.000 -0.000 3/15246 580.0 1.293 1.293 0.548 0.000 -0.000 -0.000 3/15246 590.0 1.271 1.271 0.538 0.000 -0.000 -0.000 3/15246 600.0 1.250 1.250 0.529 0.000 -0.000 -0.000 3/15246 610.0 1.229 1.229 0.519 0.000 -0.000 -0.000 3/15246 620.0 1.209 1.209 0.510 0.000 -0.000 -0.000 3/15246 630.0 1.190 1.190 0.502 0.000 -0.000 -0.000 3/15246 640.0 1.171 1.171 0.493 0.000 -0.000 -0.000 3/15246 650.0 1.153 1.153 0.485 0.000 -0.000 -0.000 3/15246 660.0 1.135 1.135 0.477 0.000 -0.000 -0.000 3/15246 670.0 1.118 1.118 0.470 0.000 -0.000 -0.000 3/15246 680.0 1.101 1.101 0.462 0.000 -0.000 -0.000 3/15246 690.0 1.085 1.085 0.455 0.000 -0.000 -0.000 3/15246 700.0 1.070 1.070 0.448 0.000 -0.000 -0.000 3/15246 710.0 1.054 1.054 0.442 0.000 -0.000 -0.000 3/15246 720.0 1.040 1.040 0.435 0.000 -0.000 -0.000 3/15246 730.0 1.025 1.025 0.429 0.000 -0.000 -0.000 3/15246 740.0 1.012 1.012 0.423 0.000 -0.000 -0.000 3/15246 750.0 0.998 0.998 0.417 0.000 -0.000 -0.000 3/15246 760.0 0.985 0.985 0.411 0.000 -0.000 -0.000 3/15246 770.0 0.972 0.972 0.406 0.000 -0.000 -0.000 3/15246 780.0 0.959 0.959 0.400 0.000 -0.000 -0.000 3/15246 790.0 0.947 0.947 0.395 0.000 -0.000 -0.000 3/15246 800.0 0.935 0.935 0.390 0.000 -0.000 -0.000 3/15246 810.0 0.924 0.924 0.385 0.000 -0.000 -0.000 3/15246 820.0 0.912 0.912 0.380 0.000 -0.000 -0.000 3/15246 830.0 0.901 0.901 0.375 0.000 -0.000 -0.000 3/15246 840.0 0.891 0.891 0.370 0.000 -0.000 -0.000 3/15246 850.0 0.880 0.880 0.366 0.000 -0.000 -0.000 3/15246 860.0 0.870 0.870 0.361 0.000 -0.000 -0.000 3/15246 870.0 0.860 0.860 0.357 0.000 -0.000 -0.000 3/15246 880.0 0.850 0.850 0.353 0.000 -0.000 -0.000 3/15246 890.0 0.841 0.841 0.349 0.000 -0.000 -0.000 3/15246 900.0 0.831 0.831 0.345 0.000 -0.000 -0.000 3/15246 910.0 0.822 0.822 0.341 0.000 -0.000 -0.000 3/15246 920.0 0.813 0.813 0.337 0.000 -0.000 -0.000 3/15246 930.0 0.804 0.804 0.333 0.000 -0.000 -0.000 3/15246 940.0 0.796 0.796 0.330 0.000 -0.000 -0.000 3/15246 950.0 0.787 0.787 0.326 0.000 -0.000 -0.000 3/15246 960.0 0.779 0.779 0.323 0.000 -0.000 -0.000 3/15246 970.0 0.771 0.771 0.319 0.000 -0.000 -0.000 3/15246 980.0 0.763 0.763 0.316 0.000 -0.000 -0.000 3/15246 990.0 0.756 0.756 0.312 0.000 -0.000 -0.000 3/15246 1000.0 0.748 0.748 0.309 0.000 -0.000 -0.000 3/15246 Thermal conductivity related properties were written into "kappa-m11166.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:52:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|