----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:15:48]------------------------- 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: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nbm (125) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.473715400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.473715400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.667411200000000 Atomic positions (fractional): *1 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 2 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 *3 Al 0.50000000000000 0.00000000000000 0.00000000000000 26.982 4 Al 0.00000000000000 0.50000000000000 0.00000000000000 26.982 *5 Te 0.82914926771586 0.67085073228414 0.25164763393890 127.600 6 Te 0.17085073228414 0.32914926771586 0.25164763393890 127.600 7 Te 0.67085073228414 0.82914926771586 0.74835236606110 127.600 8 Te 0.17085073228414 0.67085073228414 0.74835236606110 127.600 9 Te 0.82914926771586 0.32914926771586 0.74835236606110 127.600 10 Te 0.32914926771586 0.17085073228414 0.74835236606110 127.600 11 Te 0.67085073228414 0.17085073228414 0.25164763393890 127.600 12 Te 0.32914926771586 0.82914926771586 0.25164763393890 127.600 *13 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 14 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.473715400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.473715400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.667411200000000 Atomic positions (fractional): *1 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 > 1 2 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 > 2 *3 Al 0.50000000000000 0.00000000000000 0.00000000000000 26.982 > 3 4 Al 0.00000000000000 0.50000000000000 0.00000000000000 26.982 > 4 *5 Te 0.82914926771586 0.67085073228414 0.25164763393890 127.600 > 5 6 Te 0.17085073228414 0.32914926771586 0.25164763393890 127.600 > 6 7 Te 0.67085073228414 0.82914926771586 0.74835236606110 127.600 > 7 8 Te 0.17085073228414 0.67085073228414 0.74835236606110 127.600 > 8 9 Te 0.82914926771586 0.32914926771586 0.74835236606110 127.600 > 9 10 Te 0.32914926771586 0.17085073228414 0.74835236606110 127.600 > 10 11 Te 0.67085073228414 0.17085073228414 0.25164763393890 127.600 > 11 12 Te 0.32914926771586 0.82914926771586 0.25164763393890 127.600 > 12 *13 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 13 14 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.947430799999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.947430799999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.334822400000000 Atomic positions (fractional): *1 Al 0.00000000000000 0.25000000000000 0.25000000000000 26.982 > 1 2 Al 0.50000000000000 0.25000000000000 0.25000000000000 26.982 > 1 3 Al 0.00000000000000 0.75000000000000 0.25000000000000 26.982 > 1 4 Al 0.50000000000000 0.75000000000000 0.25000000000000 26.982 > 1 5 Al 0.00000000000000 0.25000000000000 0.75000000000000 26.982 > 1 6 Al 0.50000000000000 0.25000000000000 0.75000000000000 26.982 > 1 7 Al 0.00000000000000 0.75000000000000 0.75000000000000 26.982 > 1 8 Al 0.50000000000000 0.75000000000000 0.75000000000000 26.982 > 1 9 Al 0.25000000000000 0.00000000000000 0.25000000000000 26.982 > 2 10 Al 0.75000000000000 0.00000000000000 0.25000000000000 26.982 > 2 11 Al 0.25000000000000 0.50000000000000 0.25000000000000 26.982 > 2 12 Al 0.75000000000000 0.50000000000000 0.25000000000000 26.982 > 2 13 Al 0.25000000000000 0.00000000000000 0.75000000000000 26.982 > 2 14 Al 0.75000000000000 0.00000000000000 0.75000000000000 26.982 > 2 15 Al 0.25000000000000 0.50000000000000 0.75000000000000 26.982 > 2 16 Al 0.75000000000000 0.50000000000000 0.75000000000000 26.982 > 2 *17 Al 0.25000000000000 0.00000000000000 0.00000000000000 26.982 > 3 18 Al 0.75000000000000 0.00000000000000 0.00000000000000 26.982 > 3 19 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 3 20 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 3 21 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 3 22 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 3 23 Al 0.25000000000000 0.50000000000000 0.50000000000000 26.982 > 3 24 Al 0.75000000000000 0.50000000000000 0.50000000000000 26.982 > 3 25 Al 0.00000000000000 0.25000000000000 0.00000000000000 26.982 > 4 26 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 4 27 Al 0.00000000000000 0.75000000000000 0.00000000000000 26.982 > 4 28 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 4 29 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 4 30 Al 0.50000000000000 0.25000000000000 0.50000000000000 26.982 > 4 31 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 4 32 Al 0.50000000000000 0.75000000000000 0.50000000000000 26.982 > 4 *33 Te 0.41457463385793 0.33542536614207 0.12582381696945 127.600 > 5 34 Te 0.91457463385793 0.33542536614207 0.12582381696945 127.600 > 5 35 Te 0.41457463385793 0.83542536614207 0.12582381696945 127.600 > 5 36 Te 0.91457463385793 0.83542536614207 0.12582381696945 127.600 > 5 37 Te 0.41457463385793 0.33542536614207 0.62582381696945 127.600 > 5 38 Te 0.91457463385793 0.33542536614207 0.62582381696945 127.600 > 5 39 Te 0.41457463385793 0.83542536614207 0.62582381696945 127.600 > 5 40 Te 0.91457463385793 0.83542536614207 0.62582381696945 127.600 > 5 41 Te 0.08542536614207 0.16457463385793 0.12582381696945 127.600 > 6 42 Te 0.58542536614207 0.16457463385793 0.12582381696945 127.600 > 6 43 Te 0.08542536614207 0.66457463385793 0.12582381696945 127.600 > 6 44 Te 0.58542536614207 0.66457463385793 0.12582381696945 127.600 > 6 45 Te 0.08542536614207 0.16457463385793 0.62582381696945 127.600 > 6 46 Te 0.58542536614207 0.16457463385793 0.62582381696945 127.600 > 6 47 Te 0.08542536614207 0.66457463385793 0.62582381696945 127.600 > 6 48 Te 0.58542536614207 0.66457463385793 0.62582381696945 127.600 > 6 49 Te 0.33542536614207 0.41457463385793 0.37417618303055 127.600 > 7 50 Te 0.83542536614207 0.41457463385793 0.37417618303055 127.600 > 7 51 Te 0.33542536614207 0.91457463385793 0.37417618303055 127.600 > 7 52 Te 0.83542536614207 0.91457463385793 0.37417618303055 127.600 > 7 53 Te 0.33542536614207 0.41457463385793 0.87417618303055 127.600 > 7 54 Te 0.83542536614207 0.41457463385793 0.87417618303055 127.600 > 7 55 Te 0.33542536614207 0.91457463385793 0.87417618303055 127.600 > 7 56 Te 0.83542536614207 0.91457463385793 0.87417618303055 127.600 > 7 57 Te 0.08542536614207 0.33542536614207 0.37417618303055 127.600 > 8 58 Te 0.58542536614207 0.33542536614207 0.37417618303055 127.600 > 8 59 Te 0.08542536614207 0.83542536614207 0.37417618303055 127.600 > 8 60 Te 0.58542536614207 0.83542536614207 0.37417618303055 127.600 > 8 61 Te 0.08542536614207 0.33542536614207 0.87417618303055 127.600 > 8 62 Te 0.58542536614207 0.33542536614207 0.87417618303055 127.600 > 8 63 Te 0.08542536614207 0.83542536614207 0.87417618303055 127.600 > 8 64 Te 0.58542536614207 0.83542536614207 0.87417618303055 127.600 > 8 65 Te 0.41457463385793 0.16457463385793 0.37417618303055 127.600 > 9 66 Te 0.91457463385793 0.16457463385793 0.37417618303055 127.600 > 9 67 Te 0.41457463385793 0.66457463385793 0.37417618303055 127.600 > 9 68 Te 0.91457463385793 0.66457463385793 0.37417618303055 127.600 > 9 69 Te 0.41457463385793 0.16457463385793 0.87417618303055 127.600 > 9 70 Te 0.91457463385793 0.16457463385793 0.87417618303055 127.600 > 9 71 Te 0.41457463385793 0.66457463385793 0.87417618303055 127.600 > 9 72 Te 0.91457463385793 0.66457463385793 0.87417618303055 127.600 > 9 73 Te 0.16457463385793 0.08542536614207 0.37417618303055 127.600 > 10 74 Te 0.66457463385793 0.08542536614207 0.37417618303055 127.600 > 10 75 Te 0.16457463385793 0.58542536614207 0.37417618303055 127.600 > 10 76 Te 0.66457463385793 0.58542536614207 0.37417618303055 127.600 > 10 77 Te 0.16457463385793 0.08542536614207 0.87417618303055 127.600 > 10 78 Te 0.66457463385793 0.08542536614207 0.87417618303055 127.600 > 10 79 Te 0.16457463385793 0.58542536614207 0.87417618303055 127.600 > 10 80 Te 0.66457463385793 0.58542536614207 0.87417618303055 127.600 > 10 81 Te 0.33542536614207 0.08542536614207 0.12582381696945 127.600 > 11 82 Te 0.83542536614207 0.08542536614207 0.12582381696945 127.600 > 11 83 Te 0.33542536614207 0.58542536614207 0.12582381696945 127.600 > 11 84 Te 0.83542536614207 0.58542536614207 0.12582381696945 127.600 > 11 85 Te 0.33542536614207 0.08542536614207 0.62582381696945 127.600 > 11 86 Te 0.83542536614207 0.08542536614207 0.62582381696945 127.600 > 11 87 Te 0.33542536614207 0.58542536614207 0.62582381696945 127.600 > 11 88 Te 0.83542536614207 0.58542536614207 0.62582381696945 127.600 > 11 89 Te 0.16457463385793 0.41457463385793 0.12582381696945 127.600 > 12 90 Te 0.66457463385793 0.41457463385793 0.12582381696945 127.600 > 12 91 Te 0.16457463385793 0.91457463385793 0.12582381696945 127.600 > 12 92 Te 0.66457463385793 0.91457463385793 0.12582381696945 127.600 > 12 93 Te 0.16457463385793 0.41457463385793 0.62582381696945 127.600 > 12 94 Te 0.66457463385793 0.41457463385793 0.62582381696945 127.600 > 12 95 Te 0.16457463385793 0.91457463385793 0.62582381696945 127.600 > 12 96 Te 0.66457463385793 0.91457463385793 0.62582381696945 127.600 > 12 *97 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 13 98 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 13 99 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 13 100 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 13 101 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 13 102 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 13 103 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 13 104 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 13 105 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 14 106 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 14 107 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 14 108 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 14 109 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 14 110 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 14 111 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 14 112 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.0996432 0.0000000 0.0000000 0.0000000 7.0996432 0.0000000 0.0000000 0.0000000 8.3714751 -------------------------- Born effective charges -------------------------- 1 Al 2.0129467 -0.0000000 0.0000000 -0.0000000 2.0129467 0.0000000 0.0000000 0.0000000 3.9658859 2 Al 2.0129467 -0.0000000 0.0000000 -0.0000000 2.0129467 0.0000000 0.0000000 0.0000000 3.9658859 3 Al 2.0108301 -0.0000000 0.0000000 -0.0000000 2.0108301 0.0000000 0.0000000 0.0000000 2.7436598 4 Al 2.0108301 -0.0000000 0.0000000 -0.0000000 2.0108301 0.0000000 0.0000000 0.0000000 2.7436598 5 Te -1.7622957 0.2058300 -0.2330318 0.2058300 -1.7622957 0.2330318 -0.2394123 0.2394123 -2.1213171 6 Te -1.7622957 0.2058300 0.2330318 0.2058300 -1.7622957 -0.2330318 0.2394123 -0.2394123 -2.1213171 7 Te -1.7622957 0.2058300 -0.2330318 0.2058300 -1.7622957 0.2330318 -0.2394123 0.2394123 -2.1213171 8 Te -1.7622957 -0.2058300 -0.2330318 -0.2058300 -1.7622957 -0.2330318 -0.2394123 -0.2394123 -2.1213171 9 Te -1.7622957 -0.2058300 0.2330318 -0.2058300 -1.7622957 0.2330318 0.2394123 0.2394123 -2.1213171 10 Te -1.7622957 0.2058300 0.2330318 0.2058300 -1.7622957 -0.2330318 0.2394123 -0.2394123 -2.1213171 11 Te -1.7622957 -0.2058300 0.2330318 -0.2058300 -1.7622957 0.2330318 0.2394123 0.2394123 -2.1213171 12 Te -1.7622957 -0.2058300 -0.2330318 -0.2058300 -1.7622957 -0.2330318 -0.2394123 -0.2394123 -2.1213171 13 Ba 3.0254058 -0.0000000 0.0000000 -0.0000000 3.0254058 0.0000000 0.0000000 0.0000000 1.7757227 14 Ba 3.0254058 -0.0000000 0.0000000 -0.0000000 3.0254058 0.0000000 0.0000000 0.0000000 1.7757227 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 7476/7476 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 539 Number of blocks in projector: 539 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 186 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 148 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 104 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 101 Use standard eigh solver. Tree of FC basis block matrices: - (539, 528), data: False |-- (101, 97), data: True |-- (104, 103), data: True |-- (148, 144), data: True |-- (186, 184), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 100 / 160 - Time: 0.578 Solver_block: 160 / 160 - Time: 0.316 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.009 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 7476/7476 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 539 Number of blocks in projector: 539 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 186 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 148 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 104 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 101 Use standard eigh solver. Tree of FC basis block matrices: - (539, 528), data: False |-- (101, 97), data: True |-- (104, 103), data: True |-- (148, 144), data: True |-- (186, 184), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:15:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:16:00]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nbm (125) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.473715400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.473715400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.667411200000000 Atomic positions (fractional): 1 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 2 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 3 Al 0.50000000000000 0.00000000000000 0.00000000000000 26.982 4 Al 0.00000000000000 0.50000000000000 0.00000000000000 26.982 5 Te 0.82914926771586 0.67085073228414 0.25164763393890 127.600 6 Te 0.17085073228414 0.32914926771586 0.25164763393890 127.600 7 Te 0.67085073228414 0.82914926771586 0.74835236606110 127.600 8 Te 0.17085073228414 0.67085073228414 0.74835236606110 127.600 9 Te 0.82914926771586 0.32914926771586 0.74835236606110 127.600 10 Te 0.32914926771586 0.17085073228414 0.74835236606110 127.600 11 Te 0.67085073228414 0.17085073228414 0.25164763393890 127.600 12 Te 0.32914926771586 0.82914926771586 0.25164763393890 127.600 13 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 14 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.947430799999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.947430799999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.334822400000000 Atomic positions (fractional): 1 Al 0.00000000000000 0.25000000000000 0.25000000000000 26.982 > 1 2 Al 0.50000000000000 0.25000000000000 0.25000000000000 26.982 > 1 3 Al 0.00000000000000 0.75000000000000 0.25000000000000 26.982 > 1 4 Al 0.50000000000000 0.75000000000000 0.25000000000000 26.982 > 1 5 Al 0.00000000000000 0.25000000000000 0.75000000000000 26.982 > 1 6 Al 0.50000000000000 0.25000000000000 0.75000000000000 26.982 > 1 7 Al 0.00000000000000 0.75000000000000 0.75000000000000 26.982 > 1 8 Al 0.50000000000000 0.75000000000000 0.75000000000000 26.982 > 1 9 Al 0.25000000000000 0.00000000000000 0.25000000000000 26.982 > 9 10 Al 0.75000000000000 0.00000000000000 0.25000000000000 26.982 > 9 11 Al 0.25000000000000 0.50000000000000 0.25000000000000 26.982 > 9 12 Al 0.75000000000000 0.50000000000000 0.25000000000000 26.982 > 9 13 Al 0.25000000000000 0.00000000000000 0.75000000000000 26.982 > 9 14 Al 0.75000000000000 0.00000000000000 0.75000000000000 26.982 > 9 15 Al 0.25000000000000 0.50000000000000 0.75000000000000 26.982 > 9 16 Al 0.75000000000000 0.50000000000000 0.75000000000000 26.982 > 9 17 Al 0.25000000000000 0.00000000000000 0.00000000000000 26.982 > 17 18 Al 0.75000000000000 0.00000000000000 0.00000000000000 26.982 > 17 19 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 17 20 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 17 21 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 17 22 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 17 23 Al 0.25000000000000 0.50000000000000 0.50000000000000 26.982 > 17 24 Al 0.75000000000000 0.50000000000000 0.50000000000000 26.982 > 17 25 Al 0.00000000000000 0.25000000000000 0.00000000000000 26.982 > 25 26 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 25 27 Al 0.00000000000000 0.75000000000000 0.00000000000000 26.982 > 25 28 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 25 29 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 25 30 Al 0.50000000000000 0.25000000000000 0.50000000000000 26.982 > 25 31 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 25 32 Al 0.50000000000000 0.75000000000000 0.50000000000000 26.982 > 25 33 Te 0.41457463385793 0.33542536614207 0.12582381696945 127.600 > 33 34 Te 0.91457463385793 0.33542536614207 0.12582381696945 127.600 > 33 35 Te 0.41457463385793 0.83542536614207 0.12582381696945 127.600 > 33 36 Te 0.91457463385793 0.83542536614207 0.12582381696945 127.600 > 33 37 Te 0.41457463385793 0.33542536614207 0.62582381696945 127.600 > 33 38 Te 0.91457463385793 0.33542536614207 0.62582381696945 127.600 > 33 39 Te 0.41457463385793 0.83542536614207 0.62582381696945 127.600 > 33 40 Te 0.91457463385793 0.83542536614207 0.62582381696945 127.600 > 33 41 Te 0.08542536614207 0.16457463385793 0.12582381696945 127.600 > 41 42 Te 0.58542536614207 0.16457463385793 0.12582381696945 127.600 > 41 43 Te 0.08542536614207 0.66457463385793 0.12582381696945 127.600 > 41 44 Te 0.58542536614207 0.66457463385793 0.12582381696945 127.600 > 41 45 Te 0.08542536614207 0.16457463385793 0.62582381696945 127.600 > 41 46 Te 0.58542536614207 0.16457463385793 0.62582381696945 127.600 > 41 47 Te 0.08542536614207 0.66457463385793 0.62582381696945 127.600 > 41 48 Te 0.58542536614207 0.66457463385793 0.62582381696945 127.600 > 41 49 Te 0.33542536614207 0.41457463385793 0.37417618303055 127.600 > 49 50 Te 0.83542536614207 0.41457463385793 0.37417618303055 127.600 > 49 51 Te 0.33542536614207 0.91457463385793 0.37417618303055 127.600 > 49 52 Te 0.83542536614207 0.91457463385793 0.37417618303055 127.600 > 49 53 Te 0.33542536614207 0.41457463385793 0.87417618303055 127.600 > 49 54 Te 0.83542536614207 0.41457463385793 0.87417618303055 127.600 > 49 55 Te 0.33542536614207 0.91457463385793 0.87417618303055 127.600 > 49 56 Te 0.83542536614207 0.91457463385793 0.87417618303055 127.600 > 49 57 Te 0.08542536614207 0.33542536614207 0.37417618303055 127.600 > 57 58 Te 0.58542536614207 0.33542536614207 0.37417618303055 127.600 > 57 59 Te 0.08542536614207 0.83542536614207 0.37417618303055 127.600 > 57 60 Te 0.58542536614207 0.83542536614207 0.37417618303055 127.600 > 57 61 Te 0.08542536614207 0.33542536614207 0.87417618303055 127.600 > 57 62 Te 0.58542536614207 0.33542536614207 0.87417618303055 127.600 > 57 63 Te 0.08542536614207 0.83542536614207 0.87417618303055 127.600 > 57 64 Te 0.58542536614207 0.83542536614207 0.87417618303055 127.600 > 57 65 Te 0.41457463385793 0.16457463385793 0.37417618303055 127.600 > 65 66 Te 0.91457463385793 0.16457463385793 0.37417618303055 127.600 > 65 67 Te 0.41457463385793 0.66457463385793 0.37417618303055 127.600 > 65 68 Te 0.91457463385793 0.66457463385793 0.37417618303055 127.600 > 65 69 Te 0.41457463385793 0.16457463385793 0.87417618303055 127.600 > 65 70 Te 0.91457463385793 0.16457463385793 0.87417618303055 127.600 > 65 71 Te 0.41457463385793 0.66457463385793 0.87417618303055 127.600 > 65 72 Te 0.91457463385793 0.66457463385793 0.87417618303055 127.600 > 65 73 Te 0.16457463385793 0.08542536614207 0.37417618303055 127.600 > 73 74 Te 0.66457463385793 0.08542536614207 0.37417618303055 127.600 > 73 75 Te 0.16457463385793 0.58542536614207 0.37417618303055 127.600 > 73 76 Te 0.66457463385793 0.58542536614207 0.37417618303055 127.600 > 73 77 Te 0.16457463385793 0.08542536614207 0.87417618303055 127.600 > 73 78 Te 0.66457463385793 0.08542536614207 0.87417618303055 127.600 > 73 79 Te 0.16457463385793 0.58542536614207 0.87417618303055 127.600 > 73 80 Te 0.66457463385793 0.58542536614207 0.87417618303055 127.600 > 73 81 Te 0.33542536614207 0.08542536614207 0.12582381696945 127.600 > 81 82 Te 0.83542536614207 0.08542536614207 0.12582381696945 127.600 > 81 83 Te 0.33542536614207 0.58542536614207 0.12582381696945 127.600 > 81 84 Te 0.83542536614207 0.58542536614207 0.12582381696945 127.600 > 81 85 Te 0.33542536614207 0.08542536614207 0.62582381696945 127.600 > 81 86 Te 0.83542536614207 0.08542536614207 0.62582381696945 127.600 > 81 87 Te 0.33542536614207 0.58542536614207 0.62582381696945 127.600 > 81 88 Te 0.83542536614207 0.58542536614207 0.62582381696945 127.600 > 81 89 Te 0.16457463385793 0.41457463385793 0.12582381696945 127.600 > 89 90 Te 0.66457463385793 0.41457463385793 0.12582381696945 127.600 > 89 91 Te 0.16457463385793 0.91457463385793 0.12582381696945 127.600 > 89 92 Te 0.66457463385793 0.91457463385793 0.12582381696945 127.600 > 89 93 Te 0.16457463385793 0.41457463385793 0.62582381696945 127.600 > 89 94 Te 0.66457463385793 0.41457463385793 0.62582381696945 127.600 > 89 95 Te 0.16457463385793 0.91457463385793 0.62582381696945 127.600 > 89 96 Te 0.66457463385793 0.91457463385793 0.62582381696945 127.600 > 89 97 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 97 98 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 97 99 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 97 100 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 97 101 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 97 102 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 97 103 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 97 104 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 97 105 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 105 106 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 105 107 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 105 108 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 105 109 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 105 110 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 105 111 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 105 112 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.0996432 0.0000000 0.0000000 0.0000000 7.0996432 0.0000000 0.0000000 0.0000000 8.3714751 -------------------------- Born effective charges -------------------------- 1 Al 2.0129467 -0.0000000 0.0000000 -0.0000000 2.0129467 0.0000000 0.0000000 0.0000000 3.9658859 2 Al 2.0129467 -0.0000000 0.0000000 -0.0000000 2.0129467 0.0000000 0.0000000 0.0000000 3.9658859 3 Al 2.0108301 -0.0000000 0.0000000 -0.0000000 2.0108301 0.0000000 0.0000000 0.0000000 2.7436598 4 Al 2.0108301 -0.0000000 0.0000000 -0.0000000 2.0108301 0.0000000 0.0000000 0.0000000 2.7436598 5 Te -1.7622957 0.2058300 -0.2330318 0.2058300 -1.7622957 0.2330318 -0.2394123 0.2394123 -2.1213171 6 Te -1.7622957 0.2058300 0.2330318 0.2058300 -1.7622957 -0.2330318 0.2394123 -0.2394123 -2.1213171 7 Te -1.7622957 0.2058300 -0.2330318 0.2058300 -1.7622957 0.2330318 -0.2394123 0.2394123 -2.1213171 8 Te -1.7622957 -0.2058300 -0.2330318 -0.2058300 -1.7622957 -0.2330318 -0.2394123 -0.2394123 -2.1213171 9 Te -1.7622957 -0.2058300 0.2330318 -0.2058300 -1.7622957 0.2330318 0.2394123 0.2394123 -2.1213171 10 Te -1.7622957 0.2058300 0.2330318 0.2058300 -1.7622957 -0.2330318 0.2394123 -0.2394123 -2.1213171 11 Te -1.7622957 -0.2058300 0.2330318 -0.2058300 -1.7622957 0.2330318 0.2394123 0.2394123 -2.1213171 12 Te -1.7622957 -0.2058300 -0.2330318 -0.2058300 -1.7622957 -0.2330318 -0.2394123 -0.2394123 -2.1213171 13 Ba 3.0254058 -0.0000000 0.0000000 -0.0000000 3.0254058 0.0000000 0.0000000 0.0000000 1.7757227 14 Ba 3.0254058 -0.0000000 0.0000000 -0.0000000 3.0254058 0.0000000 0.0000000 0.0000000 1.7757227 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000004 (xzy) 0.00000004 (xzy) 0.00000004 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:16:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:16:09]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nbm (125) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.473715400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.473715400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.667411200000000 Atomic positions (fractional): 1 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 2 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 3 Al 0.50000000000000 0.00000000000000 0.00000000000000 26.982 4 Al 0.00000000000000 0.50000000000000 0.00000000000000 26.982 5 Te 0.82914926771586 0.67085073228414 0.25164763393890 127.600 6 Te 0.17085073228414 0.32914926771586 0.25164763393890 127.600 7 Te 0.67085073228414 0.82914926771586 0.74835236606110 127.600 8 Te 0.17085073228414 0.67085073228414 0.74835236606110 127.600 9 Te 0.82914926771586 0.32914926771586 0.74835236606110 127.600 10 Te 0.32914926771586 0.17085073228414 0.74835236606110 127.600 11 Te 0.67085073228414 0.17085073228414 0.25164763393890 127.600 12 Te 0.32914926771586 0.82914926771586 0.25164763393890 127.600 13 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 14 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.947430799999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.947430799999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.334822400000000 Atomic positions (fractional): 1 Al 0.00000000000000 0.25000000000000 0.25000000000000 26.982 > 1 2 Al 0.50000000000000 0.25000000000000 0.25000000000000 26.982 > 1 3 Al 0.00000000000000 0.75000000000000 0.25000000000000 26.982 > 1 4 Al 0.50000000000000 0.75000000000000 0.25000000000000 26.982 > 1 5 Al 0.00000000000000 0.25000000000000 0.75000000000000 26.982 > 1 6 Al 0.50000000000000 0.25000000000000 0.75000000000000 26.982 > 1 7 Al 0.00000000000000 0.75000000000000 0.75000000000000 26.982 > 1 8 Al 0.50000000000000 0.75000000000000 0.75000000000000 26.982 > 1 9 Al 0.25000000000000 0.00000000000000 0.25000000000000 26.982 > 9 10 Al 0.75000000000000 0.00000000000000 0.25000000000000 26.982 > 9 11 Al 0.25000000000000 0.50000000000000 0.25000000000000 26.982 > 9 12 Al 0.75000000000000 0.50000000000000 0.25000000000000 26.982 > 9 13 Al 0.25000000000000 0.00000000000000 0.75000000000000 26.982 > 9 14 Al 0.75000000000000 0.00000000000000 0.75000000000000 26.982 > 9 15 Al 0.25000000000000 0.50000000000000 0.75000000000000 26.982 > 9 16 Al 0.75000000000000 0.50000000000000 0.75000000000000 26.982 > 9 17 Al 0.25000000000000 0.00000000000000 0.00000000000000 26.982 > 17 18 Al 0.75000000000000 0.00000000000000 0.00000000000000 26.982 > 17 19 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 17 20 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 17 21 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 17 22 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 17 23 Al 0.25000000000000 0.50000000000000 0.50000000000000 26.982 > 17 24 Al 0.75000000000000 0.50000000000000 0.50000000000000 26.982 > 17 25 Al 0.00000000000000 0.25000000000000 0.00000000000000 26.982 > 25 26 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 25 27 Al 0.00000000000000 0.75000000000000 0.00000000000000 26.982 > 25 28 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 25 29 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 25 30 Al 0.50000000000000 0.25000000000000 0.50000000000000 26.982 > 25 31 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 25 32 Al 0.50000000000000 0.75000000000000 0.50000000000000 26.982 > 25 33 Te 0.41457463385793 0.33542536614207 0.12582381696945 127.600 > 33 34 Te 0.91457463385793 0.33542536614207 0.12582381696945 127.600 > 33 35 Te 0.41457463385793 0.83542536614207 0.12582381696945 127.600 > 33 36 Te 0.91457463385793 0.83542536614207 0.12582381696945 127.600 > 33 37 Te 0.41457463385793 0.33542536614207 0.62582381696945 127.600 > 33 38 Te 0.91457463385793 0.33542536614207 0.62582381696945 127.600 > 33 39 Te 0.41457463385793 0.83542536614207 0.62582381696945 127.600 > 33 40 Te 0.91457463385793 0.83542536614207 0.62582381696945 127.600 > 33 41 Te 0.08542536614207 0.16457463385793 0.12582381696945 127.600 > 41 42 Te 0.58542536614207 0.16457463385793 0.12582381696945 127.600 > 41 43 Te 0.08542536614207 0.66457463385793 0.12582381696945 127.600 > 41 44 Te 0.58542536614207 0.66457463385793 0.12582381696945 127.600 > 41 45 Te 0.08542536614207 0.16457463385793 0.62582381696945 127.600 > 41 46 Te 0.58542536614207 0.16457463385793 0.62582381696945 127.600 > 41 47 Te 0.08542536614207 0.66457463385793 0.62582381696945 127.600 > 41 48 Te 0.58542536614207 0.66457463385793 0.62582381696945 127.600 > 41 49 Te 0.33542536614207 0.41457463385793 0.37417618303055 127.600 > 49 50 Te 0.83542536614207 0.41457463385793 0.37417618303055 127.600 > 49 51 Te 0.33542536614207 0.91457463385793 0.37417618303055 127.600 > 49 52 Te 0.83542536614207 0.91457463385793 0.37417618303055 127.600 > 49 53 Te 0.33542536614207 0.41457463385793 0.87417618303055 127.600 > 49 54 Te 0.83542536614207 0.41457463385793 0.87417618303055 127.600 > 49 55 Te 0.33542536614207 0.91457463385793 0.87417618303055 127.600 > 49 56 Te 0.83542536614207 0.91457463385793 0.87417618303055 127.600 > 49 57 Te 0.08542536614207 0.33542536614207 0.37417618303055 127.600 > 57 58 Te 0.58542536614207 0.33542536614207 0.37417618303055 127.600 > 57 59 Te 0.08542536614207 0.83542536614207 0.37417618303055 127.600 > 57 60 Te 0.58542536614207 0.83542536614207 0.37417618303055 127.600 > 57 61 Te 0.08542536614207 0.33542536614207 0.87417618303055 127.600 > 57 62 Te 0.58542536614207 0.33542536614207 0.87417618303055 127.600 > 57 63 Te 0.08542536614207 0.83542536614207 0.87417618303055 127.600 > 57 64 Te 0.58542536614207 0.83542536614207 0.87417618303055 127.600 > 57 65 Te 0.41457463385793 0.16457463385793 0.37417618303055 127.600 > 65 66 Te 0.91457463385793 0.16457463385793 0.37417618303055 127.600 > 65 67 Te 0.41457463385793 0.66457463385793 0.37417618303055 127.600 > 65 68 Te 0.91457463385793 0.66457463385793 0.37417618303055 127.600 > 65 69 Te 0.41457463385793 0.16457463385793 0.87417618303055 127.600 > 65 70 Te 0.91457463385793 0.16457463385793 0.87417618303055 127.600 > 65 71 Te 0.41457463385793 0.66457463385793 0.87417618303055 127.600 > 65 72 Te 0.91457463385793 0.66457463385793 0.87417618303055 127.600 > 65 73 Te 0.16457463385793 0.08542536614207 0.37417618303055 127.600 > 73 74 Te 0.66457463385793 0.08542536614207 0.37417618303055 127.600 > 73 75 Te 0.16457463385793 0.58542536614207 0.37417618303055 127.600 > 73 76 Te 0.66457463385793 0.58542536614207 0.37417618303055 127.600 > 73 77 Te 0.16457463385793 0.08542536614207 0.87417618303055 127.600 > 73 78 Te 0.66457463385793 0.08542536614207 0.87417618303055 127.600 > 73 79 Te 0.16457463385793 0.58542536614207 0.87417618303055 127.600 > 73 80 Te 0.66457463385793 0.58542536614207 0.87417618303055 127.600 > 73 81 Te 0.33542536614207 0.08542536614207 0.12582381696945 127.600 > 81 82 Te 0.83542536614207 0.08542536614207 0.12582381696945 127.600 > 81 83 Te 0.33542536614207 0.58542536614207 0.12582381696945 127.600 > 81 84 Te 0.83542536614207 0.58542536614207 0.12582381696945 127.600 > 81 85 Te 0.33542536614207 0.08542536614207 0.62582381696945 127.600 > 81 86 Te 0.83542536614207 0.08542536614207 0.62582381696945 127.600 > 81 87 Te 0.33542536614207 0.58542536614207 0.62582381696945 127.600 > 81 88 Te 0.83542536614207 0.58542536614207 0.62582381696945 127.600 > 81 89 Te 0.16457463385793 0.41457463385793 0.12582381696945 127.600 > 89 90 Te 0.66457463385793 0.41457463385793 0.12582381696945 127.600 > 89 91 Te 0.16457463385793 0.91457463385793 0.12582381696945 127.600 > 89 92 Te 0.66457463385793 0.91457463385793 0.12582381696945 127.600 > 89 93 Te 0.16457463385793 0.41457463385793 0.62582381696945 127.600 > 89 94 Te 0.66457463385793 0.41457463385793 0.62582381696945 127.600 > 89 95 Te 0.16457463385793 0.91457463385793 0.62582381696945 127.600 > 89 96 Te 0.66457463385793 0.91457463385793 0.62582381696945 127.600 > 89 97 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 97 98 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 97 99 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 97 100 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 97 101 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 97 102 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 97 103 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 97 104 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 97 105 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 105 106 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 105 107 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 105 108 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 105 109 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 105 110 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 105 111 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 105 112 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.0996432 0.0000000 0.0000000 0.0000000 7.0996432 0.0000000 0.0000000 0.0000000 8.3714751 -------------------------- Born effective charges -------------------------- 1 Al 2.0129467 -0.0000000 0.0000000 -0.0000000 2.0129467 0.0000000 0.0000000 0.0000000 3.9658859 2 Al 2.0129467 -0.0000000 0.0000000 -0.0000000 2.0129467 0.0000000 0.0000000 0.0000000 3.9658859 3 Al 2.0108301 -0.0000000 0.0000000 -0.0000000 2.0108301 0.0000000 0.0000000 0.0000000 2.7436598 4 Al 2.0108301 -0.0000000 0.0000000 -0.0000000 2.0108301 0.0000000 0.0000000 0.0000000 2.7436598 5 Te -1.7622957 0.2058300 -0.2330318 0.2058300 -1.7622957 0.2330318 -0.2394123 0.2394123 -2.1213171 6 Te -1.7622957 0.2058300 0.2330318 0.2058300 -1.7622957 -0.2330318 0.2394123 -0.2394123 -2.1213171 7 Te -1.7622957 0.2058300 -0.2330318 0.2058300 -1.7622957 0.2330318 -0.2394123 0.2394123 -2.1213171 8 Te -1.7622957 -0.2058300 -0.2330318 -0.2058300 -1.7622957 -0.2330318 -0.2394123 -0.2394123 -2.1213171 9 Te -1.7622957 -0.2058300 0.2330318 -0.2058300 -1.7622957 0.2330318 0.2394123 0.2394123 -2.1213171 10 Te -1.7622957 0.2058300 0.2330318 0.2058300 -1.7622957 -0.2330318 0.2394123 -0.2394123 -2.1213171 11 Te -1.7622957 -0.2058300 0.2330318 -0.2058300 -1.7622957 0.2330318 0.2394123 0.2394123 -2.1213171 12 Te -1.7622957 -0.2058300 -0.2330318 -0.2058300 -1.7622957 -0.2330318 -0.2394123 -0.2394123 -2.1213171 13 Ba 3.0254058 -0.0000000 0.0000000 -0.0000000 3.0254058 0.0000000 0.0000000 0.0000000 1.7757227 14 Ba 3.0254058 -0.0000000 0.0000000 -0.0000000 3.0254058 0.0000000 0.0000000 0.0000000 1.7757227 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000004 (xzy) 0.00000004 (xzy) 0.00000004 (xyz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 7 ] 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: 0.53, Number of G-points: 323, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/40) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.744 ( 0.000 0.000 0.000) 0.000 1.310 ( 0.000 0.000 0.000) 0.000 1.310 ( 0.000 0.000 -0.000) 0.000 1.665 ( 0.000 0.000 0.000) 0.000 1.883 ( 0.000 0.000 0.000) 0.000 1.969 ( 0.000 -0.000 0.000) 0.000 1.983 ( -0.000 0.000 -0.000) 0.000 1.983 ( 0.000 -0.000 0.000) 0.000 2.068 ( -0.000 0.000 -0.000) 0.000 2.068 ( -0.000 0.000 0.000) 0.000 2.178 ( -0.000 0.000 -0.000) 0.000 2.178 ( 0.000 0.000 0.000) 0.000 2.398 ( 0.000 0.000 0.000) 0.000 2.482 ( 0.000 0.000 0.000) 0.000 2.482 ( 0.000 0.000 -0.000) 0.000 2.496 ( -0.000 0.000 0.000) 0.000 2.563 ( 0.000 0.000 0.000) 0.000 2.897 ( 0.000 0.000 0.000) 0.000 2.897 ( 0.000 0.000 0.000) 0.000 3.144 ( 0.000 0.000 -0.000) 0.000 3.144 ( -0.000 0.000 0.000) 0.000 3.200 ( 0.000 -0.000 -0.000) 0.000 3.204 ( 0.000 0.000 -0.000) 0.000 3.548 ( 0.000 0.000 0.000) 0.000 3.708 ( 0.000 -0.000 0.000) 0.000 4.269 ( -0.000 0.000 0.000) 0.000 4.290 ( 0.000 0.000 0.000) 0.000 7.670 ( 0.000 0.000 -0.000) 0.000 7.670 ( 0.000 0.000 -0.000) 0.000 7.694 ( 0.000 -0.000 -0.000) 0.000 7.694 ( -0.000 0.000 0.000) 0.000 8.328 ( 0.000 0.000 -0.000) 0.000 8.341 ( 0.000 0.000 -0.000) 0.000 9.100 ( -0.000 0.000 0.000) 0.000 9.100 ( 0.000 0.000 0.000) 0.000 9.724 ( 0.000 0.000 -0.000) 0.000 9.724 ( 0.000 0.000 0.000) 0.000 10.286 ( 0.000 0.000 0.000) 0.000 10.688 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.307 ( 15.257 0.000 0.000) 15.257 0.346 ( 17.051 0.000 0.000) 17.051 0.540 ( 26.646 0.000 0.000) 26.646 0.819 ( 6.800 0.000 0.000) 6.800 1.248 ( -5.984 0.000 0.000) 5.984 1.343 ( 3.143 0.000 0.000) 3.143 1.606 ( -5.276 0.000 0.000) 5.276 1.846 ( -5.139 0.000 0.000) 5.139 1.941 ( -0.596 0.000 0.000) 0.596 1.966 ( -3.856 0.000 0.000) 3.856 1.977 ( -0.667 0.000 0.000) 0.667 2.035 ( -3.559 0.000 0.000) 3.559 2.099 ( 2.403 0.000 0.000) 2.403 2.184 ( -0.345 0.000 0.000) 0.345 2.190 ( 1.018 0.000 0.000) 1.018 2.438 ( 3.087 0.000 0.000) 3.087 2.479 ( -2.106 0.000 0.000) 2.106 2.513 ( -2.671 0.000 0.000) 2.671 2.522 ( 2.473 0.000 0.000) 2.473 2.535 ( 4.795 0.000 0.000) 4.795 2.882 ( -1.399 0.000 0.000) 1.399 2.928 ( 2.945 0.000 0.000) 2.945 3.107 ( -3.373 0.000 0.000) 3.373 3.204 ( 0.311 0.000 0.000) 0.311 3.212 ( 0.532 0.000 0.000) 0.532 3.413 ( -5.405 0.000 0.000) 5.405 3.574 ( 2.455 0.000 0.000) 2.455 3.719 ( 0.621 0.000 0.000) 0.621 4.272 ( 0.259 0.000 0.000) 0.259 4.291 ( 0.063 0.000 0.000) 0.063 7.671 ( 0.142 0.000 0.000) 0.142 7.672 ( 0.182 0.000 0.000) 0.182 7.692 ( -0.137 0.000 0.000) 0.137 7.693 ( -0.187 0.000 0.000) 0.187 8.329 ( 0.055 0.000 0.000) 0.055 8.340 ( -0.112 0.000 0.000) 0.112 9.131 ( 3.133 0.000 0.000) 3.133 9.633 ( 0.881 0.000 0.000) 0.881 9.670 ( -5.264 0.000 0.000) 5.264 9.720 ( -0.439 0.000 0.000) 0.439 10.313 ( 2.693 0.000 0.000) 2.693 10.662 ( -2.628 0.000 0.000) 2.628 ======================= Grid point 2 (3/40) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( 13.604 0.000 0.000) 13.604 0.657 ( 14.116 0.000 0.000) 14.116 0.956 ( 4.988 0.000 0.000) 4.988 1.030 ( 22.539 0.000 0.000) 22.539 1.094 ( -9.160 0.000 0.000) 9.160 1.415 ( 3.152 0.000 0.000) 3.152 1.502 ( -3.578 0.000 0.000) 3.578 1.698 ( -8.865 0.000 0.000) 8.865 1.861 ( -5.911 0.000 0.000) 5.911 1.916 ( -8.344 0.000 0.000) 8.344 1.944 ( 0.345 0.000 0.000) 0.345 1.961 ( -0.761 0.000 0.000) 0.761 2.150 ( 2.566 0.000 0.000) 2.566 2.205 ( 0.171 0.000 0.000) 0.171 2.209 ( 2.659 0.000 0.000) 2.659 2.375 ( -5.740 0.000 0.000) 5.740 2.492 ( 2.151 0.000 0.000) 2.151 2.514 ( 0.659 0.000 0.000) 0.659 2.586 ( 3.751 0.000 0.000) 3.751 2.636 ( 4.224 0.000 0.000) 4.224 2.857 ( -0.315 0.000 0.000) 0.315 3.009 ( 5.316 0.000 0.000) 5.316 3.019 ( -5.417 0.000 0.000) 5.417 3.211 ( 0.401 0.000 0.000) 0.401 3.219 ( 0.152 0.000 0.000) 0.152 3.282 ( -7.483 0.000 0.000) 7.483 3.632 ( 3.123 0.000 0.000) 3.123 3.718 ( -0.773 0.000 0.000) 0.773 4.279 ( 0.424 0.000 0.000) 0.424 4.291 ( -0.095 0.000 0.000) 0.095 7.675 ( 0.262 0.000 0.000) 0.262 7.676 ( 0.300 0.000 0.000) 0.300 7.688 ( -0.308 0.000 0.000) 0.308 7.689 ( -0.254 0.000 0.000) 0.254 8.331 ( 0.113 0.000 0.000) 0.113 8.337 ( -0.170 0.000 0.000) 0.170 9.223 ( 6.124 0.000 0.000) 6.124 9.533 ( -8.235 0.000 0.000) 8.235 9.656 ( 1.385 0.000 0.000) 1.385 9.707 ( -0.946 0.000 0.000) 0.946 10.387 ( 4.663 0.000 0.000) 4.663 10.589 ( -4.620 0.000 0.000) 4.620 ======================= Grid point 3 (4/40) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( -4.871 0.000 0.000) 4.871 0.812 ( 4.871 0.000 0.000) 4.871 0.960 ( -0.984 0.000 0.000) 0.984 0.960 ( 0.984 0.000 0.000) 0.984 1.376 ( -10.324 0.000 0.000) 10.324 1.376 ( 10.324 0.000 0.000) 10.324 1.533 ( -6.582 0.000 0.000) 6.582 1.533 ( 6.582 0.000 0.000) 6.582 1.790 ( -1.046 0.000 0.000) 1.046 1.790 ( 1.046 0.000 0.000) 1.046 1.950 ( -0.361 0.000 0.000) 0.361 1.950 ( 0.361 0.000 0.000) 0.361 2.191 ( -1.500 0.000 0.000) 1.500 2.191 ( 1.500 0.000 0.000) 1.500 2.278 ( -4.226 0.000 0.000) 4.226 2.278 ( 4.226 0.000 0.000) 4.226 2.518 ( -0.460 0.000 0.000) 0.460 2.518 ( 0.460 0.000 0.000) 0.460 2.653 ( -2.298 0.000 0.000) 2.298 2.653 ( 2.298 0.000 0.000) 2.298 2.908 ( -5.175 0.000 0.000) 5.175 2.908 ( 5.175 0.000 0.000) 5.175 3.134 ( -7.214 0.000 0.000) 7.214 3.134 ( 7.214 0.000 0.000) 7.214 3.218 ( -0.237 0.000 0.000) 0.237 3.218 ( 0.237 0.000 0.000) 0.237 3.688 ( -2.310 0.000 0.000) 2.310 3.688 ( 2.310 0.000 0.000) 2.310 4.287 ( -0.352 0.000 0.000) 0.352 4.287 ( 0.352 0.000 0.000) 0.352 7.681 ( -0.329 0.000 0.000) 0.329 7.681 ( 0.329 0.000 0.000) 0.329 7.683 ( -0.320 0.000 0.000) 0.320 7.683 ( 0.320 0.000 0.000) 0.320 8.333 ( -0.161 0.000 0.000) 0.161 8.333 ( 0.161 0.000 0.000) 0.161 9.366 ( -8.240 0.000 0.000) 8.240 9.366 ( 8.240 0.000 0.000) 8.240 9.684 ( -1.359 0.000 0.000) 1.359 9.684 ( 1.359 0.000 0.000) 1.359 10.489 ( -5.376 0.000 0.000) 5.376 10.489 ( 5.376 0.000 0.000) 5.376 ======================= Grid point 8 (5/40) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.350 ( 9.469 9.469 0.000) 13.391 0.489 ( 12.083 12.083 0.000) 17.088 0.784 ( 17.883 17.883 0.000) 25.291 0.887 ( 6.284 6.284 0.000) 8.887 1.259 ( -2.008 -2.008 0.000) 2.839 1.310 ( -0.286 -0.286 0.000) 0.405 1.568 ( -3.913 -3.913 0.000) 5.534 1.840 ( -2.663 -2.663 0.000) 3.767 1.858 ( -4.850 -4.850 0.000) 6.859 1.887 ( -4.664 -4.664 0.000) 6.596 2.018 ( 1.035 1.035 0.000) 1.464 2.077 ( 0.693 0.693 0.000) 0.979 2.091 ( 0.808 0.808 0.000) 1.143 2.115 ( -1.824 -1.824 0.000) 2.580 2.271 ( 3.197 3.197 0.000) 4.521 2.402 ( -1.602 -1.602 0.000) 2.266 2.479 ( -2.302 -2.302 0.000) 3.256 2.502 ( 0.478 0.478 0.000) 0.676 2.557 ( 2.576 2.576 0.000) 3.643 2.581 ( 4.269 4.269 0.000) 6.037 2.830 ( -2.389 -2.389 0.000) 3.379 2.983 ( 3.179 3.179 0.000) 4.495 3.140 ( -0.148 -0.148 0.000) 0.209 3.201 ( -0.156 -0.156 0.000) 0.221 3.208 ( 0.078 0.078 0.000) 0.111 3.331 ( -6.447 -6.447 0.000) 9.117 3.597 ( 2.134 2.134 0.000) 3.018 3.724 ( 0.316 0.316 0.000) 0.447 4.275 ( 0.339 0.339 0.000) 0.479 4.293 ( 0.138 0.138 0.000) 0.196 7.672 ( 0.101 0.101 0.000) 0.143 7.674 ( 0.177 0.177 0.000) 0.251 7.690 ( -0.190 -0.190 0.000) 0.269 7.692 ( -0.096 -0.096 0.000) 0.135 8.330 ( 0.074 0.074 0.000) 0.104 8.339 ( -0.066 -0.066 0.000) 0.094 9.132 ( 1.214 1.214 0.000) 1.718 9.607 ( -5.719 -5.719 0.000) 8.088 9.646 ( 0.909 0.909 0.000) 1.286 9.721 ( -0.321 -0.321 0.000) 0.454 10.341 ( 2.594 2.594 0.000) 3.669 10.642 ( -2.046 -2.046 0.000) 2.893 ======================= Grid point 9 (6/40) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( 14.313 3.327 0.000) 14.695 0.743 ( 12.463 7.941 0.000) 14.778 1.017 ( 4.865 5.852 0.000) 7.610 1.127 ( -9.064 3.367 0.000) 9.669 1.137 ( 16.757 8.837 0.000) 18.944 1.372 ( 4.015 -4.326 0.000) 5.902 1.484 ( -2.880 -1.950 0.000) 3.478 1.693 ( -8.813 -0.870 0.000) 8.856 1.781 ( -5.755 -6.167 0.000) 8.435 1.796 ( -4.943 -6.765 0.000) 8.378 2.031 ( 0.517 5.306 0.000) 5.331 2.059 ( -0.937 5.460 0.000) 5.540 2.114 ( 1.346 -3.656 0.000) 3.896 2.126 ( 1.436 -1.739 0.000) 2.255 2.300 ( 0.138 3.789 0.000) 3.792 2.400 ( -4.963 2.361 0.000) 5.496 2.411 ( 2.251 -5.095 0.000) 5.570 2.493 ( -1.211 -0.910 0.000) 1.515 2.652 ( 6.030 -0.052 0.000) 6.030 2.662 ( 3.695 4.943 0.000) 6.171 2.813 ( 0.773 -2.731 0.000) 2.838 3.043 ( 3.203 2.612 0.000) 4.133 3.060 ( -7.281 2.716 0.000) 7.771 3.202 ( 0.263 -0.838 0.000) 0.878 3.208 ( -3.751 -3.803 0.000) 5.342 3.217 ( -1.506 -3.264 0.000) 3.595 3.648 ( 2.733 1.455 0.000) 3.097 3.722 ( -0.657 0.269 0.000) 0.710 4.284 ( 0.478 0.472 0.000) 0.672 4.295 ( 0.009 0.322 0.000) 0.322 7.675 ( 0.204 0.014 0.000) 0.205 7.678 ( 0.279 0.140 0.000) 0.312 7.685 ( -0.260 -0.170 0.000) 0.311 7.689 ( -0.227 -0.005 0.000) 0.227 8.332 ( 0.125 0.104 0.000) 0.162 8.337 ( -0.123 0.028 0.000) 0.126 9.190 ( 4.625 -2.414 0.000) 5.217 9.466 ( -8.093 -6.032 0.000) 10.094 9.664 ( 0.988 0.575 0.000) 1.143 9.707 ( -1.002 -0.258 0.000) 1.035 10.410 ( 4.202 2.089 0.000) 4.693 10.584 ( -3.784 -0.618 0.000) 3.834 ======================= Grid point 10 (7/40) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( -7.455 4.297 0.000) 8.605 0.855 ( 7.455 4.297 0.000) 8.605 1.010 ( -3.007 5.221 0.000) 6.025 1.010 ( 3.007 5.221 0.000) 6.025 1.382 ( -5.957 0.082 0.000) 5.957 1.382 ( 5.957 0.082 0.000) 5.957 1.529 ( -6.694 -0.517 0.000) 6.714 1.529 ( 6.694 -0.517 0.000) 6.714 1.709 ( -0.044 -6.523 0.000) 6.523 1.709 ( 0.044 -6.523 0.000) 6.523 2.043 ( -0.295 7.036 0.000) 7.042 2.043 ( 0.295 7.036 0.000) 7.042 2.139 ( -0.014 -2.971 0.000) 2.971 2.139 ( 0.014 -2.971 0.000) 2.971 2.318 ( -1.179 1.904 0.000) 2.239 2.318 ( 1.179 1.904 0.000) 2.239 2.459 ( -0.258 -3.323 0.000) 3.333 2.459 ( 0.258 -3.323 0.000) 3.333 2.713 ( -0.110 4.166 0.000) 4.168 2.713 ( 0.110 4.166 0.000) 4.168 2.897 ( -7.358 -2.177 0.000) 7.673 2.897 ( 7.358 -2.177 0.000) 7.673 3.117 ( -2.518 -0.862 0.000) 2.661 3.117 ( 2.518 -0.862 0.000) 2.661 3.210 ( -0.036 -0.859 0.000) 0.860 3.210 ( 0.036 -0.859 0.000) 0.860 3.696 ( -1.834 0.756 0.000) 1.984 3.696 ( 1.834 0.756 0.000) 1.984 4.292 ( -0.060 0.478 0.000) 0.482 4.292 ( 0.060 0.478 0.000) 0.482 7.680 ( -0.068 -0.087 0.000) 0.111 7.680 ( 0.068 -0.087 0.000) 0.111 7.684 ( -0.086 0.075 0.000) 0.114 7.684 ( 0.086 0.075 0.000) 0.114 8.334 ( -0.033 0.096 0.000) 0.101 8.334 ( 0.033 0.096 0.000) 0.101 9.310 ( -7.356 -4.985 0.000) 8.886 9.310 ( 7.356 -4.985 0.000) 8.886 9.685 ( -1.073 -0.046 0.000) 1.074 9.685 ( 1.073 -0.046 0.000) 1.074 10.499 ( -4.642 0.950 0.000) 4.738 10.499 ( 4.642 0.950 0.000) 4.738 ======================= Grid point 16 (8/40) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( 10.988 10.988 0.000) 15.540 0.928 ( 9.675 9.675 0.000) 13.683 1.150 ( 5.956 5.956 0.000) 8.424 1.204 ( -0.272 -0.272 0.000) 0.385 1.267 ( -1.582 -1.582 0.000) 2.237 1.302 ( 6.021 6.021 0.000) 8.515 1.443 ( -0.207 -0.207 0.000) 0.293 1.635 ( -6.152 -6.152 0.000) 8.700 1.642 ( -7.529 -7.529 0.000) 10.648 1.669 ( -5.310 -5.310 0.000) 7.509 2.068 ( -0.337 -0.337 0.000) 0.476 2.111 ( 0.224 0.224 0.000) 0.317 2.116 ( 0.698 0.698 0.000) 0.987 2.166 ( 7.348 7.348 0.000) 10.392 2.278 ( -4.293 -4.293 0.000) 6.072 2.398 ( 2.712 2.712 0.000) 3.835 2.438 ( 0.088 0.088 0.000) 0.125 2.516 ( 0.079 0.079 0.000) 0.112 2.605 ( 0.316 0.316 0.000) 0.446 2.749 ( 3.603 3.603 0.000) 5.096 2.802 ( 0.873 0.873 0.000) 1.234 3.001 ( -9.965 -9.965 0.000) 14.092 3.091 ( 1.968 1.968 0.000) 2.783 3.134 ( -0.162 -0.162 0.000) 0.229 3.187 ( -0.411 -0.411 0.000) 0.581 3.199 ( -0.666 -0.666 0.000) 0.942 3.682 ( 1.816 1.816 0.000) 2.568 3.724 ( -0.154 -0.154 0.000) 0.218 4.295 ( 0.557 0.557 0.000) 0.787 4.301 ( 0.263 0.263 0.000) 0.371 7.676 ( 0.083 0.083 0.000) 0.118 7.681 ( 0.187 0.187 0.000) 0.265 7.682 ( -0.180 -0.180 0.000) 0.254 7.688 ( -0.109 -0.109 0.000) 0.154 8.334 ( 0.135 0.135 0.000) 0.190 8.337 ( -0.008 -0.008 0.000) 0.012 9.163 ( 0.191 0.191 0.000) 0.270 9.328 ( -7.230 -7.230 0.000) 10.224 9.672 ( 0.216 0.216 0.000) 0.306 9.694 ( -0.911 -0.911 0.000) 1.289 10.462 ( 3.016 3.016 0.000) 4.265 10.562 ( -1.600 -1.600 0.000) 2.262 ======================= Grid point 17 (9/40) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( -9.316 8.235 0.000) 12.433 0.981 ( 9.316 8.235 0.000) 12.433 1.150 ( -3.545 8.059 0.000) 8.804 1.150 ( 3.545 8.059 0.000) 8.804 1.352 ( -1.980 -3.591 0.000) 4.100 1.352 ( 1.980 -3.591 0.000) 4.100 1.508 ( -1.661 -2.327 0.000) 2.859 1.508 ( 1.661 -2.327 0.000) 2.859 1.568 ( -1.141 -6.326 0.000) 6.428 1.568 ( 1.141 -6.326 0.000) 6.428 2.086 ( -0.582 -0.205 0.000) 0.617 2.086 ( 0.582 -0.205 0.000) 0.617 2.166 ( -3.222 0.508 0.000) 3.262 2.166 ( 3.222 0.508 0.000) 3.262 2.358 ( -6.360 5.618 0.000) 8.486 2.358 ( 6.360 5.618 0.000) 8.486 2.445 ( -0.611 1.202 0.000) 1.349 2.445 ( 0.611 1.202 0.000) 1.349 2.761 ( -6.202 -3.615 0.000) 7.179 2.761 ( 6.202 -3.615 0.000) 7.179 2.813 ( -0.374 -1.904 0.000) 1.940 2.813 ( 0.374 -1.904 0.000) 1.940 3.121 ( -0.332 0.794 0.000) 0.860 3.121 ( 0.332 0.794 0.000) 0.860 3.189 ( -0.011 -1.025 0.000) 1.025 3.189 ( 0.011 -1.025 0.000) 1.025 3.712 ( -0.737 0.756 0.000) 1.056 3.712 ( 0.737 0.756 0.000) 1.056 4.302 ( -0.012 0.497 0.000) 0.497 4.302 ( 0.012 0.497 0.000) 0.497 7.678 ( -0.055 -0.057 0.000) 0.079 7.678 ( 0.055 -0.057 0.000) 0.079 7.685 ( -0.082 0.044 0.000) 0.093 7.685 ( 0.082 0.044 0.000) 0.093 8.336 ( -0.008 0.095 0.000) 0.095 8.336 ( 0.008 0.095 0.000) 0.095 9.208 ( -4.464 -4.439 0.000) 6.296 9.208 ( 4.464 -4.439 0.000) 6.296 9.678 ( -0.544 -0.553 0.000) 0.776 9.678 ( 0.544 -0.553 0.000) 0.776 10.520 ( -2.665 0.989 0.000) 2.843 10.520 ( 2.665 0.989 0.000) 2.843 ======================= Grid point 27 (10/40) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( -0.000 -0.000 0.000) 0.000 1.118 ( 0.000 0.000 0.000) 0.000 1.222 ( 0.000 0.000 0.000) 0.000 1.222 ( 0.000 0.000 0.000) 0.000 1.319 ( 0.000 0.000 0.000) 0.000 1.319 ( 0.000 0.000 0.000) 0.000 1.418 ( -0.000 -0.000 0.000) 0.000 1.418 ( -0.000 -0.000 0.000) 0.000 1.529 ( 0.000 0.000 0.000) 0.000 1.529 ( 0.000 0.000 0.000) 0.000 2.114 ( 0.000 0.000 0.000) 0.000 2.114 ( 0.000 0.000 0.000) 0.000 2.120 ( -0.000 -0.000 0.000) 0.000 2.120 ( 0.000 0.000 0.000) 0.000 2.446 ( 0.000 0.000 0.000) 0.000 2.446 ( 0.000 0.000 0.000) 0.000 2.516 ( -0.000 -0.000 0.000) 0.000 2.516 ( 0.000 0.000 0.000) 0.000 2.623 ( 0.000 0.000 0.000) 0.000 2.623 ( 0.000 0.000 0.000) 0.000 2.826 ( 0.000 0.000 0.000) 0.000 2.826 ( 0.000 0.000 0.000) 0.000 3.129 ( 0.000 0.000 0.000) 0.000 3.129 ( 0.000 0.000 0.000) 0.000 3.178 ( 0.000 0.000 0.000) 0.000 3.178 ( 0.000 0.000 0.000) 0.000 3.720 ( 0.000 0.000 0.000) 0.000 3.720 ( 0.000 0.000 0.000) 0.000 4.308 ( 0.000 0.000 0.000) 0.000 4.308 ( 0.000 0.000 0.000) 0.000 7.678 ( 0.000 0.000 0.000) 0.000 7.678 ( 0.000 0.000 0.000) 0.000 7.686 ( 0.000 0.000 0.000) 0.000 7.686 ( 0.000 0.000 0.000) 0.000 8.337 ( 0.000 0.000 0.000) 0.000 8.337 ( 0.000 0.000 0.000) 0.000 9.161 ( 0.000 0.000 0.000) 0.000 9.161 ( 0.000 0.000 0.000) 0.000 9.671 ( 0.000 0.000 0.000) 0.000 9.671 ( 0.000 0.000 0.000) 0.000 10.531 ( 0.000 0.000 0.000) 0.000 10.531 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 49 (11/40) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.393 ( 0.000 0.000 17.254) 17.254 0.393 ( -0.000 -0.000 17.254) 17.254 0.750 ( -0.000 -0.000 33.745) 33.745 0.828 ( 0.000 0.000 6.959) 6.959 1.336 ( 0.000 -0.000 2.508) 2.508 1.336 ( 0.000 0.000 2.508) 2.508 1.672 ( 0.000 0.000 0.845) 0.845 1.918 ( 0.000 0.000 3.208) 3.208 1.959 ( 0.000 0.000 -4.977) 4.977 1.959 ( 0.000 0.000 -4.977) 4.977 1.999 ( 0.000 0.000 -6.279) 6.279 1.999 ( -0.000 -0.000 -6.279) 6.279 2.091 ( -0.000 -0.000 2.237) 2.237 2.092 ( 0.000 0.000 -1.641) 1.641 2.092 ( -0.000 -0.000 -1.641) 1.641 2.380 ( -0.000 -0.000 -1.621) 1.621 2.467 ( -0.000 -0.000 -2.290) 2.290 2.567 ( 0.000 0.000 2.744) 2.744 2.567 ( 0.000 0.000 2.744) 2.744 2.588 ( 0.000 0.000 1.853) 1.853 2.855 ( 0.000 0.000 -1.063) 1.063 2.855 ( 0.000 0.000 -1.063) 1.063 2.977 ( 0.000 0.000 -16.236) 16.236 3.162 ( 0.000 0.000 -4.366) 4.366 3.189 ( 0.000 0.000 3.054) 3.054 3.189 ( 0.000 0.000 3.054) 3.054 3.687 ( 0.000 0.000 8.292) 8.292 3.726 ( -0.000 -0.000 1.765) 1.765 4.253 ( -0.000 -0.000 -1.393) 1.393 4.276 ( 0.000 0.000 -1.341) 1.341 7.670 ( -0.000 -0.000 0.174) 0.174 7.670 ( -0.000 -0.000 0.174) 0.174 7.720 ( -0.000 -0.000 2.174) 2.174 7.720 ( 0.000 0.000 2.174) 2.174 8.489 ( 0.000 0.000 13.170) 13.170 9.143 ( 0.000 0.000 3.689) 3.689 9.143 ( 0.000 0.000 3.689) 3.689 9.578 ( 0.000 0.000 4.913) 4.913 9.678 ( -0.000 -0.000 -4.110) 4.110 9.678 ( 0.000 0.000 -4.110) 4.110 10.221 ( -0.000 -0.000 -6.063) 6.063 10.674 ( -0.000 -0.000 -5.266) 5.266 ======================= Grid point 50 (12/40) ======================= q-point: ( 0.17 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.500 ( 9.477 0.000 13.655) 16.622 0.512 ( 10.440 0.000 13.284) 16.896 0.880 ( 4.846 0.000 5.173) 7.088 0.894 ( 12.818 0.000 24.692) 27.821 1.289 ( -4.455 0.000 3.810) 5.862 1.371 ( 3.281 0.000 2.669) 4.229 1.621 ( -4.628 0.000 1.322) 4.814 1.846 ( -6.429 0.000 -2.137) 6.775 1.922 ( -3.452 0.000 -1.084) 3.618 1.959 ( -0.481 0.000 -4.034) 4.063 1.990 ( -1.352 0.000 -3.960) 4.184 1.998 ( -1.478 0.000 -1.677) 2.235 2.095 ( 1.839 0.000 1.151) 2.170 2.097 ( 0.783 0.000 -3.426) 3.514 2.124 ( 2.843 0.000 -1.077) 3.040 2.404 ( 1.997 0.000 -2.562) 3.249 2.427 ( -3.411 0.000 -5.091) 6.128 2.544 ( -3.631 0.000 3.189) 4.833 2.587 ( 2.021 0.000 1.219) 2.361 2.610 ( 3.352 0.000 4.370) 5.508 2.850 ( 0.452 0.000 -6.376) 6.392 2.864 ( 0.902 0.000 0.335) 0.962 3.020 ( 2.621 0.000 -9.700) 10.048 3.143 ( -1.835 0.000 -5.727) 6.014 3.180 ( -0.464 0.000 2.242) 2.290 3.288 ( 4.670 0.000 -2.722) 5.405 3.692 ( 0.495 0.000 7.466) 7.483 3.728 ( 0.234 0.000 1.652) 1.669 4.254 ( 0.117 0.000 -1.524) 1.529 4.275 ( -0.118 0.000 -1.495) 1.499 7.672 ( 0.193 0.000 0.211) 0.286 7.678 ( 0.671 0.000 0.464) 0.816 7.716 ( -0.422 0.000 1.944) 1.990 7.719 ( -0.145 0.000 2.163) 2.168 8.492 ( 0.337 0.000 13.479) 13.484 8.873 ( -16.905 0.000 24.126) 29.459 9.172 ( 2.964 0.000 3.558) 4.630 9.586 ( 0.891 0.000 -0.838) 1.223 9.635 ( -4.193 0.000 -3.156) 5.248 9.674 ( -0.350 0.000 -3.992) 4.007 10.246 ( 2.494 0.000 -6.250) 6.729 10.622 ( -4.143 0.000 -4.728) 6.287 ======================= Grid point 51 (13/40) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( 11.296 0.000 9.661) 14.864 0.742 ( 11.666 0.000 7.868) 14.071 0.979 ( 3.678 0.000 2.248) 4.311 1.101 ( -1.356 0.000 6.067) 6.217 1.250 ( 8.700 0.000 12.211) 14.994 1.442 ( 2.601 0.000 2.747) 3.783 1.536 ( -1.983 0.000 2.514) 3.201 1.694 ( -8.238 0.000 -1.142) 8.317 1.836 ( -4.753 0.000 -1.167) 4.894 1.897 ( -6.274 0.000 -2.075) 6.609 1.965 ( -0.540 0.000 -0.038) 0.542 1.971 ( -0.890 0.000 0.813) 1.205 2.125 ( 1.624 0.000 -4.904) 5.166 2.133 ( 1.436 0.000 -0.675) 1.587 2.189 ( 3.521 0.000 -1.215) 3.725 2.343 ( -4.683 0.000 -5.604) 7.303 2.440 ( 1.359 0.000 -3.826) 4.060 2.484 ( -2.036 0.000 1.675) 2.637 2.640 ( 2.991 0.000 -0.577) 3.046 2.671 ( 2.217 0.000 4.595) 5.102 2.889 ( 3.545 0.000 -9.936) 10.549 2.893 ( 2.136 0.000 3.292) 3.924 3.024 ( -2.395 0.000 -0.243) 2.407 3.085 ( -4.156 0.000 -7.963) 8.982 3.201 ( 2.719 0.000 -0.814) 2.838 3.311 ( -1.440 0.000 -0.193) 1.453 3.705 ( 0.820 0.000 5.389) 5.451 3.731 ( -0.144 0.000 1.706) 1.713 4.257 ( 0.272 0.000 -1.808) 1.829 4.271 ( -0.285 0.000 -1.814) 1.837 7.678 ( 0.422 0.000 0.389) 0.574 7.691 ( 0.473 0.000 1.154) 1.247 7.706 ( -0.476 0.000 1.457) 1.532 7.714 ( -0.309 0.000 2.077) 2.100 8.505 ( 1.147 0.000 14.695) 14.739 8.640 ( -7.435 0.000 22.779) 23.961 9.257 ( 5.517 0.000 2.912) 6.239 9.522 ( -6.765 0.000 -0.985) 6.837 9.612 ( 1.492 0.000 -2.851) 3.217 9.663 ( -0.850 0.000 -3.700) 3.796 10.316 ( 4.523 0.000 -6.574) 7.980 10.527 ( -5.351 0.000 -5.832) 7.915 ======================= Grid point 52 (14/40) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( -0.975 0.000 6.710) 6.780 0.895 ( 0.975 0.000 6.710) 6.780 0.988 ( -0.869 0.000 3.587) 3.690 0.988 ( 0.869 0.000 3.587) 3.690 1.440 ( -3.956 0.000 3.593) 5.344 1.440 ( 3.956 0.000 3.593) 5.344 1.565 ( -3.585 0.000 3.405) 4.944 1.565 ( 3.585 0.000 3.405) 4.944 1.785 ( -0.443 0.000 -0.042) 0.445 1.785 ( 0.443 0.000 -0.042) 0.445 1.961 ( -0.009 0.000 0.420) 0.420 1.961 ( 0.009 0.000 0.420) 0.420 2.145 ( -0.010 0.000 -2.997) 2.997 2.145 ( 0.010 0.000 -2.997) 2.997 2.260 ( -2.673 0.000 -2.977) 4.001 2.260 ( 2.673 0.000 -2.977) 4.001 2.459 ( -0.046 0.000 -2.451) 2.451 2.459 ( 0.046 0.000 -2.451) 2.451 2.684 ( -0.156 0.000 1.222) 1.232 2.684 ( 0.156 0.000 1.222) 1.232 2.948 ( -2.106 0.000 1.550) 2.615 2.948 ( 2.106 0.000 1.550) 2.615 2.990 ( -2.112 0.000 -7.495) 7.787 2.990 ( 2.112 0.000 -7.495) 7.787 3.262 ( -1.914 0.000 0.247) 1.930 3.262 ( 1.914 0.000 0.247) 1.930 3.721 ( -0.652 0.000 3.098) 3.166 3.721 ( 0.652 0.000 3.098) 3.166 4.264 ( -0.111 0.000 -1.969) 1.973 4.264 ( 0.111 0.000 -1.969) 1.973 7.688 ( -0.504 0.000 0.815) 0.959 7.688 ( 0.504 0.000 0.815) 0.959 7.707 ( -0.350 0.000 1.783) 1.817 7.707 ( 0.350 0.000 1.783) 1.817 8.544 ( -3.001 0.000 17.586) 17.840 8.544 ( 3.001 0.000 17.586) 17.840 9.383 ( -7.054 0.000 1.360) 7.184 9.383 ( 7.054 0.000 1.360) 7.184 9.641 ( -1.327 0.000 -3.360) 3.613 9.641 ( 1.327 0.000 -3.360) 3.613 10.418 ( -5.584 0.000 -6.544) 8.603 10.418 ( 5.584 0.000 -6.544) 8.603 ======================= Grid point 57 (15/40) ======================= q-point: ( 0.17 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( 6.282 6.282 12.858) 15.629 0.621 ( 8.044 8.044 10.968) 15.802 0.923 ( 3.920 3.920 3.089) 6.347 1.028 ( 11.353 11.353 18.611) 24.580 1.301 ( -1.024 -1.024 3.865) 4.127 1.353 ( 0.577 0.577 4.099) 4.180 1.588 ( -3.230 -3.230 1.865) 4.934 1.810 ( -4.370 -4.370 -2.776) 6.774 1.855 ( -4.706 -4.706 -1.854) 6.908 1.900 ( -3.535 -3.535 -0.037) 5.000 2.003 ( 0.172 0.172 -2.679) 2.690 2.014 ( 0.130 0.130 -4.404) 4.408 2.088 ( 0.496 0.496 0.704) 0.994 2.114 ( 1.003 1.003 0.231) 1.437 2.178 ( 3.972 3.972 -3.979) 6.883 2.329 ( -3.492 -3.492 -6.091) 7.841 2.480 ( 0.921 0.921 -1.128) 1.723 2.540 ( -0.332 -0.332 3.028) 3.064 2.625 ( 2.427 2.427 3.061) 4.599 2.629 ( 2.662 2.662 2.086) 4.304 2.746 ( -3.754 -3.754 -5.117) 7.374 2.962 ( 3.821 3.821 -0.853) 5.471 3.048 ( 1.961 1.961 -10.800) 11.150 3.120 ( -2.358 -2.358 -6.517) 7.321 3.173 ( -0.793 -0.793 2.252) 2.516 3.300 ( 0.642 0.642 -0.841) 1.237 3.698 ( 0.577 0.577 6.623) 6.673 3.731 ( 0.255 0.255 1.499) 1.542 4.255 ( 0.105 0.105 -1.735) 1.741 4.276 ( 0.122 0.122 -1.517) 1.527 7.671 ( 0.057 0.057 -0.010) 0.082 7.685 ( 0.563 0.563 0.998) 1.277 7.711 ( -0.429 -0.429 1.509) 1.627 7.719 ( -0.029 -0.029 2.417) 2.417 8.495 ( 0.341 0.341 13.775) 13.783 8.760 ( -8.683 -8.683 25.816) 28.588 9.176 ( 1.334 1.334 3.798) 4.241 9.585 ( -4.280 -4.280 -2.020) 6.380 9.598 ( 0.636 0.636 -2.251) 2.424 9.673 ( -0.377 -0.377 -4.185) 4.219 10.271 ( 2.435 2.435 -6.453) 7.314 10.591 ( -2.841 -2.841 -5.145) 6.528 ======================= Grid point 58 (16/40) ======================= q-point: ( 0.33 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( 11.710 2.604 9.093) 15.053 0.804 ( 9.875 5.736 5.923) 12.864 1.000 ( 2.579 2.172 -0.517) 3.411 1.167 ( -4.703 5.696 5.574) 9.254 1.311 ( 9.594 4.993 10.944) 15.386 1.420 ( 4.190 -2.049 4.331) 6.365 1.519 ( -2.313 -1.696 3.133) 4.248 1.677 ( -7.766 -1.800 -1.616) 8.134 1.765 ( -5.228 -5.650 0.020) 7.698 1.822 ( -4.401 -5.915 0.323) 7.380 2.001 ( -0.100 2.927 -2.938) 4.148 2.009 ( -0.391 0.745 -3.449) 3.550 2.095 ( 0.497 1.048 0.246) 1.186 2.158 ( 2.871 -0.162 0.751) 2.972 2.236 ( 1.581 3.872 -3.677) 5.569 2.292 ( -0.193 -3.283 -8.102) 8.744 2.423 ( -5.641 0.760 1.114) 5.800 2.554 ( 1.365 1.713 2.514) 3.334 2.647 ( 0.300 2.827 -2.140) 3.558 2.688 ( 2.945 0.366 2.637) 3.970 2.772 ( 5.292 -5.101 -3.320) 8.065 3.000 ( 0.337 4.918 -2.973) 5.757 3.031 ( -5.658 -1.541 -4.371) 7.313 3.075 ( -0.390 0.467 -4.350) 4.393 3.178 ( 1.606 -2.390 -1.234) 3.132 3.296 ( -0.900 -0.983 1.506) 2.011 3.711 ( 0.726 0.554 4.748) 4.835 3.734 ( -0.081 0.279 1.653) 1.679 4.257 ( 0.089 0.006 -2.222) 2.223 4.279 ( 0.124 0.678 -1.522) 1.671 7.675 ( 0.325 -0.173 -0.016) 0.368 7.693 ( -0.117 -0.070 1.188) 1.196 7.704 ( 0.064 0.103 1.464) 1.469 7.717 ( -0.206 0.170 2.513) 2.527 8.508 ( 1.046 0.259 14.895) 14.934 8.616 ( -5.401 -2.098 21.879) 22.633 9.233 ( 4.277 -1.754 3.625) 5.874 9.471 ( -6.688 -4.745 0.329) 8.207 9.617 ( 1.078 0.378 -3.324) 3.515 9.659 ( -0.905 -0.478 -4.007) 4.136 10.337 ( 4.131 1.995 -6.682) 8.106 10.519 ( -4.319 -0.868 -6.051) 7.484 ======================= Grid point 59 (17/40) ======================= q-point: (-0.50 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 0.000 2.456 3.824) 4.545 0.957 ( 0.000 3.570 7.651) 8.443 0.997 ( -0.000 2.632 -0.244) 2.643 1.040 ( -0.000 4.701 3.855) 6.080 1.448 ( 0.000 0.485 3.853) 3.883 1.479 ( 0.000 2.548 6.080) 6.592 1.541 ( 0.000 -1.821 0.834) 2.002 1.547 ( -0.000 -1.994 3.529) 4.053 1.685 ( 0.000 -5.760 1.650) 5.991 1.761 ( 0.000 -5.829 1.143) 5.940 2.002 ( -0.000 3.778 -3.479) 5.136 2.003 ( 0.000 1.741 -2.908) 3.390 2.102 ( 0.000 0.682 0.363) 0.772 2.194 ( 0.000 1.783 -1.002) 2.045 2.266 ( -0.000 2.753 -1.396) 3.086 2.295 ( 0.000 -2.251 -8.581) 8.871 2.334 ( 0.000 -0.951 0.664) 1.160 2.570 ( 0.000 0.089 3.484) 3.485 2.650 ( 0.000 2.815 -3.428) 4.436 2.728 ( 0.000 1.485 -0.119) 1.489 2.884 ( 0.000 -5.248 -2.226) 5.700 2.911 ( -0.000 -2.916 -1.627) 3.339 2.997 ( 0.000 2.381 -4.402) 5.004 3.070 ( 0.000 3.775 -1.922) 4.237 3.203 ( 0.000 -3.989 -1.175) 4.158 3.281 ( -0.000 0.316 1.561) 1.592 3.722 ( -0.000 0.261 2.868) 2.880 3.730 ( 0.000 0.560 2.751) 2.808 4.258 ( -0.000 -0.078 -2.499) 2.500 4.280 ( 0.000 0.990 -1.505) 1.802 7.683 ( 0.000 -0.322 0.236) 0.399 7.685 ( -0.000 -0.357 0.447) 0.572 7.710 ( 0.000 0.352 2.172) 2.201 7.712 ( -0.000 0.322 2.380) 2.402 8.538 ( 0.000 -0.342 17.417) 17.420 8.544 ( -0.000 -0.100 17.453) 17.453 9.339 ( 0.000 -3.868 2.460) 4.584 9.339 ( -0.000 -3.908 2.447) 4.611 9.637 ( -0.000 -0.287 -3.731) 3.742 9.641 ( 0.000 -0.291 -3.646) 3.658 10.427 ( 0.000 0.823 -6.645) 6.696 10.428 ( -0.000 0.931 -6.594) 6.659 ======================= Grid point 65 (18/40) ======================= q-point: ( 0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 9.245 9.245 6.943) 14.804 0.944 ( 7.772 7.772 1.615) 11.109 1.055 ( 2.553 2.553 -4.372) 5.670 1.291 ( -0.029 -0.029 4.474) 4.474 1.308 ( 0.842 0.842 4.685) 4.833 1.455 ( 5.097 5.097 9.110) 11.617 1.472 ( -2.564 -2.564 4.274) 5.605 1.605 ( -5.815 -5.815 -0.908) 8.274 1.658 ( -4.721 -4.721 1.901) 6.942 1.699 ( -5.704 -5.704 0.656) 8.093 2.005 ( -0.036 -0.036 -3.140) 3.141 2.041 ( 0.797 0.797 -5.340) 5.457 2.126 ( -1.025 -1.025 -0.790) 1.651 2.188 ( 6.048 6.048 0.627) 8.577 2.236 ( -0.893 -0.893 -3.350) 3.580 2.331 ( 3.448 3.448 -4.833) 6.865 2.425 ( -1.792 -1.792 -0.053) 2.535 2.582 ( 0.734 0.734 4.569) 4.685 2.606 ( -2.458 -2.458 -2.358) 4.200 2.742 ( 1.691 1.691 -3.283) 4.062 2.755 ( 3.552 3.552 0.353) 5.036 2.943 ( -6.379 -6.379 -3.735) 9.763 3.070 ( -0.773 -0.773 -6.304) 6.398 3.086 ( 1.890 1.890 -0.382) 2.699 3.136 ( -0.662 -0.662 0.203) 0.958 3.285 ( -0.140 -0.140 2.076) 2.085 3.723 ( 0.519 0.519 3.351) 3.430 3.739 ( 0.152 0.152 1.746) 1.759 4.258 ( 0.069 0.069 -2.744) 2.746 4.292 ( 0.610 0.610 -1.274) 1.538 7.673 ( 0.042 0.042 -0.348) 0.353 7.686 ( -0.489 -0.489 0.275) 0.744 7.711 ( 0.411 0.411 2.421) 2.489 7.719 ( 0.020 0.020 2.898) 2.898 8.517 ( 0.685 0.685 15.642) 15.672 8.572 ( -2.114 -2.114 19.534) 19.761 9.216 ( 0.477 0.477 4.478) 4.529 9.360 ( -5.934 -5.934 2.640) 8.798 9.622 ( 0.197 0.197 -3.785) 3.795 9.644 ( -0.917 -0.917 -4.123) 4.322 10.388 ( 2.981 2.981 -6.811) 8.010 10.492 ( -1.839 -1.839 -6.480) 6.982 ======================= Grid point 66 (19/40) ======================= q-point: (-0.50 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( 0.000 7.668 0.534) 7.687 1.043 ( -0.000 5.648 4.024) 6.935 1.080 ( 0.000 4.590 -3.944) 6.052 1.171 ( -0.000 8.089 2.939) 8.607 1.413 ( -0.000 -4.867 2.822) 5.625 1.452 ( 0.000 -4.747 4.193) 6.334 1.488 ( 0.000 -4.603 3.516) 5.793 1.534 ( 0.000 -1.767 4.432) 4.771 1.590 ( 0.000 -1.337 3.771) 4.001 1.634 ( 0.000 -4.847 1.903) 5.207 2.015 ( -0.000 0.066 -3.119) 3.120 2.032 ( 0.000 1.364 -4.761) 4.953 2.123 ( -0.000 -3.558 -3.829) 5.227 2.222 ( 0.000 0.784 1.949) 2.101 2.309 ( -0.000 8.300 -1.536) 8.441 2.346 ( 0.000 4.424 -2.313) 4.993 2.376 ( 0.000 2.553 -4.127) 4.852 2.525 ( 0.000 -1.159 3.114) 3.323 2.710 ( 0.000 -2.524 -5.219) 5.797 2.712 ( -0.000 -4.509 -1.230) 4.674 2.805 ( 0.000 0.433 0.966) 1.058 2.850 ( -0.000 -1.933 0.477) 1.991 3.039 ( 0.000 1.376 -4.887) 5.077 3.122 ( -0.000 -3.606 -1.737) 4.002 3.129 ( 0.000 2.081 -0.081) 2.082 3.285 ( -0.000 0.153 1.930) 1.936 3.729 ( 0.000 0.315 2.334) 2.355 3.740 ( 0.000 0.406 2.110) 2.149 4.259 ( 0.000 0.105 -2.970) 2.971 4.299 ( 0.000 0.813 -1.200) 1.450 7.677 ( 0.000 -0.246 -0.289) 0.379 7.678 ( -0.000 -0.321 -0.215) 0.386 7.717 ( 0.000 0.298 2.851) 2.866 7.718 ( -0.000 0.208 2.923) 2.930 8.532 ( 0.000 -0.218 17.103) 17.105 8.542 ( -0.000 -0.097 17.253) 17.253 9.259 ( 0.000 -3.531 4.245) 5.521 9.259 ( -0.000 -3.533 4.272) 5.544 9.628 ( -0.000 -0.538 -3.991) 4.027 9.630 ( 0.000 -0.680 -3.958) 4.016 10.445 ( 0.000 0.844 -6.827) 6.879 10.448 ( -0.000 0.980 -6.721) 6.793 ======================= Grid point 76 (20/40) ======================= q-point: (-0.50 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( -0.000 -0.000 -2.424) 2.424 1.124 ( 0.000 0.000 -2.424) 2.424 1.139 ( 0.000 0.000 -2.733) 2.733 1.306 ( 0.000 0.000 2.548) 2.548 1.323 ( -0.000 -0.000 4.754) 4.754 1.374 ( 0.000 0.000 1.222) 1.222 1.374 ( 0.000 0.000 1.222) 1.222 1.493 ( 0.000 0.000 11.116) 11.116 1.598 ( 0.000 0.000 3.458) 3.458 1.598 ( 0.000 0.000 3.458) 3.458 2.042 ( 0.000 0.000 -1.176) 1.176 2.050 ( 0.000 0.000 -5.228) 5.228 2.050 ( 0.000 0.000 -5.228) 5.228 2.225 ( 0.000 0.000 4.867) 4.867 2.389 ( 0.000 0.000 -4.324) 4.324 2.389 ( 0.000 0.000 -4.324) 4.324 2.483 ( -0.000 -0.000 -8.447) 8.447 2.583 ( -0.000 -0.000 -6.580) 6.580 2.594 ( 0.000 0.000 5.657) 5.657 2.594 ( 0.000 0.000 5.657) 5.657 2.839 ( 0.000 0.000 0.703) 0.703 2.839 ( 0.000 0.000 0.703) 0.703 3.042 ( 0.000 0.000 -5.720) 5.720 3.090 ( 0.000 0.000 -1.941) 1.941 3.149 ( 0.000 0.000 0.252) 0.252 3.287 ( 0.000 0.000 2.057) 2.057 3.732 ( 0.000 0.000 2.037) 2.037 3.744 ( 0.000 0.000 1.798) 1.798 4.260 ( 0.000 0.000 -3.170) 3.170 4.308 ( 0.000 0.000 -1.099) 1.099 7.674 ( -0.000 -0.000 -0.478) 0.478 7.674 ( 0.000 0.000 -0.478) 0.478 7.720 ( 0.000 0.000 3.109) 3.109 7.720 ( 0.000 0.000 3.109) 3.109 8.530 ( 0.000 0.000 16.961) 16.961 8.541 ( 0.000 0.000 17.186) 17.186 9.221 ( -0.000 -0.000 5.046) 5.046 9.221 ( 0.000 0.000 5.046) 5.046 9.622 ( 0.000 0.000 -4.004) 4.004 9.622 ( -0.000 -0.000 -4.004) 4.004 10.454 ( 0.000 0.000 -6.923) 6.923 10.459 ( 0.000 0.000 -6.791) 6.791 ======================= Grid point 98 (21/40) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( 0.000 0.000 12.881) 12.881 0.720 ( 0.000 0.000 12.881) 12.881 0.996 ( -0.000 -0.000 7.647) 7.647 1.415 ( 0.000 0.000 27.358) 27.358 1.421 ( 0.000 -0.000 5.188) 5.188 1.421 ( 0.000 0.000 5.188) 5.188 1.712 ( 0.000 0.000 3.106) 3.106 1.751 ( 0.000 0.000 -10.108) 10.108 1.751 ( 0.000 0.000 -10.108) 10.108 1.902 ( 0.000 0.000 -5.054) 5.054 1.902 ( 0.000 0.000 -5.054) 5.054 2.011 ( 0.000 0.000 5.196) 5.196 2.104 ( 0.000 0.000 1.706) 1.706 2.104 ( 0.000 0.000 1.706) 1.706 2.157 ( 0.000 0.000 3.933) 3.933 2.328 ( 0.000 0.000 -3.261) 3.261 2.412 ( 0.000 0.000 -2.628) 2.628 2.504 ( 0.000 0.000 -6.577) 6.577 2.504 ( 0.000 0.000 -6.577) 6.577 2.603 ( 0.000 0.000 -17.555) 17.555 2.630 ( 0.000 0.000 1.856) 1.856 2.921 ( 0.000 0.000 5.343) 5.343 2.921 ( 0.000 0.000 5.343) 5.343 3.013 ( 0.000 0.000 -9.459) 9.459 3.243 ( 0.000 0.000 1.748) 1.748 3.243 ( 0.000 0.000 1.748) 1.748 3.782 ( -0.000 -0.000 3.220) 3.220 3.832 ( 0.000 0.000 4.984) 4.984 4.219 ( 0.000 0.000 -1.543) 1.543 4.235 ( 0.000 0.000 -2.294) 2.294 7.686 ( 0.000 0.000 1.449) 1.449 7.686 ( -0.000 -0.000 1.449) 1.449 7.766 ( -0.000 -0.000 1.591) 1.591 7.766 ( 0.000 0.000 1.591) 1.591 8.860 ( 0.000 0.000 20.200) 20.200 9.240 ( 0.000 0.000 4.977) 4.977 9.240 ( 0.000 0.000 4.977) 4.977 9.568 ( 0.000 0.000 -5.635) 5.635 9.568 ( 0.000 0.000 -5.635) 5.635 9.726 ( 0.000 0.000 8.569) 8.569 10.028 ( -0.000 -0.000 -11.910) 11.910 10.517 ( 0.000 0.000 -9.011) 9.011 ======================= Grid point 99 (22/40) ======================= q-point: ( 0.17 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( 5.905 0.000 11.505) 12.932 0.799 ( 7.170 0.000 12.271) 14.212 1.012 ( 1.720 0.000 6.544) 6.766 1.363 ( -3.862 0.000 11.938) 12.548 1.440 ( 0.641 0.000 12.619) 12.635 1.458 ( 3.504 0.000 5.092) 6.181 1.659 ( -3.976 0.000 1.219) 4.159 1.740 ( -0.992 0.000 -3.242) 3.390 1.789 ( 2.325 0.000 -6.973) 7.350 1.881 ( -2.672 0.000 -3.517) 4.417 1.911 ( 0.883 0.000 -4.405) 4.493 1.978 ( -1.636 0.000 0.916) 1.875 2.097 ( -0.666 0.000 1.863) 1.978 2.132 ( 1.295 0.000 1.785) 2.205 2.159 ( 0.058 0.000 3.162) 3.162 2.299 ( -6.975 0.000 -6.753) 9.709 2.336 ( 1.445 0.000 -3.137) 3.454 2.532 ( 2.575 0.000 -4.873) 5.512 2.552 ( 1.722 0.000 -8.563) 8.734 2.620 ( -0.508 0.000 -0.129) 0.524 2.671 ( 4.939 0.000 -5.871) 7.672 2.940 ( 1.779 0.000 5.240) 5.534 2.940 ( 2.192 0.000 2.171) 3.085 2.983 ( -2.913 0.000 -9.356) 9.799 3.228 ( -1.416 0.000 1.707) 2.218 3.267 ( 1.586 0.000 -0.446) 1.647 3.784 ( 0.203 0.000 3.222) 3.228 3.827 ( -0.461 0.000 4.793) 4.815 4.216 ( -0.211 0.000 -1.710) 1.723 4.231 ( -0.427 0.000 -2.426) 2.463 7.688 ( 0.252 0.000 1.440) 1.462 7.697 ( 1.023 0.000 1.384) 1.721 7.758 ( -0.783 0.000 1.543) 1.730 7.765 ( -0.182 0.000 1.587) 1.597 8.868 ( 0.917 0.000 20.308) 20.328 9.209 ( -3.521 0.000 9.509) 10.140 9.265 ( 2.429 0.000 4.650) 5.246 9.548 ( -1.966 0.000 -4.500) 4.911 9.570 ( 0.228 0.000 -5.174) 5.179 9.662 ( -4.919 0.000 7.698) 9.135 10.049 ( 2.109 0.000 -12.084) 12.267 10.464 ( -4.938 0.000 -9.480) 10.689 ======================= Grid point 100 (23/40) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 8.010 0.000 8.259) 11.505 0.955 ( 7.406 0.000 10.708) 13.020 1.060 ( 2.906 0.000 5.807) 6.493 1.263 ( -6.214 0.000 8.185) 10.277 1.446 ( 0.072 0.000 1.637) 1.639 1.528 ( 0.348 0.000 4.941) 4.953 1.584 ( -0.435 0.000 1.070) 1.155 1.723 ( -0.846 0.000 7.042) 7.092 1.808 ( -3.509 0.000 -1.347) 3.758 1.819 ( 0.300 0.000 -3.958) 3.969 1.936 ( 1.519 0.000 -2.434) 2.869 1.963 ( -0.337 0.000 -1.039) 1.092 2.081 ( -0.689 0.000 0.258) 0.736 2.128 ( -1.446 0.000 -3.760) 4.029 2.160 ( -0.120 0.000 1.764) 1.768 2.192 ( -3.426 0.000 -6.643) 7.475 2.392 ( 3.871 0.000 0.436) 3.896 2.540 ( -2.669 0.000 0.945) 2.832 2.592 ( 3.244 0.000 -3.740) 4.951 2.641 ( 1.984 0.000 -10.269) 10.459 2.742 ( 2.480 0.000 1.441) 2.868 2.905 ( -4.733 0.000 -8.729) 9.930 2.985 ( 2.613 0.000 4.786) 5.452 3.006 ( 3.561 0.000 -1.019) 3.704 3.200 ( -0.767 0.000 0.520) 0.927 3.274 ( -1.227 0.000 -2.697) 2.963 3.790 ( 0.439 0.000 3.338) 3.367 3.815 ( -0.707 0.000 4.308) 4.366 4.212 ( -0.145 0.000 -2.123) 2.128 4.221 ( -0.534 0.000 -2.614) 2.668 7.697 ( 0.635 0.000 1.428) 1.563 7.720 ( 1.044 0.000 1.423) 1.765 7.739 ( -0.964 0.000 1.407) 1.705 7.758 ( -0.488 0.000 1.548) 1.623 8.901 ( 2.674 0.000 20.696) 20.868 9.102 ( -6.666 0.000 18.085) 19.274 9.330 ( 3.966 0.000 3.453) 5.259 9.492 ( -3.596 0.000 -1.751) 4.000 9.575 ( 0.183 0.000 -3.854) 3.859 9.592 ( -1.799 0.000 2.192) 2.836 10.112 ( 4.309 0.000 -12.317) 13.049 10.345 ( -6.682 0.000 -10.865) 12.755 ======================= Grid point 101 (24/40) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( -0.108 0.000 5.981) 5.982 1.039 ( 0.108 0.000 5.981) 5.982 1.133 ( -5.832 0.000 8.754) 10.518 1.133 ( 5.832 0.000 8.754) 10.518 1.465 ( -1.417 0.000 -0.144) 1.424 1.465 ( 1.417 0.000 -0.144) 1.424 1.663 ( -4.244 0.000 3.216) 5.325 1.663 ( 4.244 0.000 3.216) 5.325 1.799 ( -1.133 0.000 1.772) 2.103 1.799 ( 1.133 0.000 1.772) 2.103 1.956 ( -0.104 0.000 -0.395) 0.409 1.956 ( 0.104 0.000 -0.395) 0.409 2.091 ( -0.371 0.000 -4.493) 4.508 2.091 ( 0.371 0.000 -4.493) 4.508 2.159 ( -0.322 0.000 -2.144) 2.169 2.159 ( 0.322 0.000 -2.144) 2.169 2.472 ( -1.189 0.000 2.537) 2.802 2.472 ( 1.189 0.000 2.537) 2.802 2.646 ( -0.549 0.000 -5.883) 5.908 2.646 ( 0.549 0.000 -5.883) 5.908 2.809 ( -4.004 0.000 -5.075) 6.465 2.809 ( 4.004 0.000 -5.075) 6.465 3.029 ( -0.355 0.000 3.080) 3.100 3.029 ( 0.355 0.000 3.080) 3.100 3.225 ( -1.598 0.000 -2.872) 3.287 3.225 ( 1.598 0.000 -2.872) 3.287 3.801 ( -0.548 0.000 3.739) 3.779 3.801 ( 0.548 0.000 3.739) 3.779 4.213 ( -0.025 0.000 -2.519) 2.519 4.213 ( 0.025 0.000 -2.519) 2.519 7.713 ( -0.911 0.000 1.455) 1.717 7.713 ( 0.911 0.000 1.455) 1.717 7.745 ( -0.776 0.000 1.430) 1.627 7.745 ( 0.776 0.000 1.430) 1.627 8.979 ( -5.285 0.000 20.919) 21.576 8.979 ( 5.285 0.000 20.919) 21.576 9.413 ( -4.292 0.000 1.162) 4.447 9.413 ( 4.292 0.000 1.162) 4.447 9.577 ( -0.140 0.000 -1.689) 1.695 9.577 ( 0.140 0.000 -1.689) 1.695 10.216 ( -6.139 0.000 -12.012) 13.490 10.216 ( 6.139 0.000 -12.012) 13.490 ======================= Grid point 106 (25/40) ======================= q-point: ( 0.17 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( 3.295 3.295 9.848) 10.895 0.883 ( 5.140 5.140 12.234) 14.231 1.014 ( 0.422 0.422 5.413) 5.445 1.387 ( 0.238 0.238 10.370) 10.376 1.407 ( -0.374 -0.374 5.281) 5.307 1.501 ( 2.985 2.985 8.013) 9.057 1.644 ( -1.840 -1.840 3.849) 4.646 1.711 ( -2.148 -2.148 -5.548) 6.325 1.793 ( 0.272 0.272 0.179) 0.425 1.873 ( -2.166 -2.166 -2.012) 3.665 1.900 ( -0.077 -0.077 -5.235) 5.236 1.962 ( -0.959 -0.959 -0.922) 1.641 2.113 ( 0.652 0.652 1.632) 1.875 2.137 ( -0.316 -0.316 -1.184) 1.266 2.169 ( 0.886 0.886 1.540) 1.985 2.184 ( -4.196 -4.196 -3.673) 6.979 2.440 ( 2.961 2.961 -2.337) 4.795 2.477 ( -0.128 -0.128 -11.624) 11.625 2.599 ( 0.053 0.053 2.238) 2.239 2.652 ( 2.760 2.760 -0.715) 3.969 2.683 ( 2.073 2.073 -6.336) 6.981 2.926 ( 0.553 0.553 1.828) 1.988 2.957 ( -2.489 -2.489 -9.114) 9.770 2.983 ( 2.625 2.625 2.612) 4.539 3.214 ( -1.453 -1.453 1.383) 2.476 3.277 ( 0.651 0.651 -1.349) 1.633 3.786 ( 0.169 0.169 3.204) 3.212 3.824 ( -0.337 -0.337 4.624) 4.648 4.211 ( -0.462 -0.462 -2.099) 2.198 4.233 ( 0.125 0.125 -2.329) 2.336 7.684 ( -0.104 -0.104 1.345) 1.353 7.712 ( 1.109 1.109 1.441) 2.129 7.745 ( -0.937 -0.937 1.415) 1.938 7.769 ( 0.152 0.152 1.658) 1.671 8.877 ( 0.957 0.957 20.490) 20.534 9.184 ( -3.173 -3.173 13.352) 14.086 9.274 ( 1.418 1.418 4.783) 5.186 9.532 ( -1.943 -1.943 -2.869) 3.973 9.565 ( -0.185 -0.185 -5.215) 5.221 9.623 ( -3.027 -3.027 5.654) 7.092 10.069 ( 2.088 2.088 -12.265) 12.616 10.424 ( -3.774 -3.774 -10.027) 11.359 ======================= Grid point 107 (26/40) ======================= q-point: ( 0.33 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( 6.918 -0.438 5.364) 8.765 0.973 ( 3.905 0.821 8.792) 9.655 1.040 ( 2.594 -1.249 5.251) 5.989 1.309 ( -6.124 3.767 6.506) 9.696 1.461 ( 2.795 -0.147 1.765) 3.309 1.544 ( -0.191 2.328 4.484) 5.056 1.593 ( -1.061 0.524 2.235) 2.529 1.686 ( -0.478 -3.308 3.662) 4.958 1.789 ( -2.578 -1.709 1.715) 3.536 1.806 ( -1.712 -2.350 1.855) 3.449 1.916 ( 1.368 -1.284 -4.075) 4.486 1.950 ( -0.322 -0.961 -2.096) 2.328 2.071 ( -2.621 -0.039 -5.751) 6.320 2.132 ( 0.555 1.006 -1.443) 1.845 2.184 ( 0.768 1.591 1.162) 2.114 2.195 ( 1.862 0.837 -1.336) 2.440 2.407 ( -2.775 1.595 -2.752) 4.221 2.546 ( 3.027 -3.848 -6.244) 7.935 2.599 ( 0.491 4.387 2.171) 4.920 2.678 ( 0.930 2.897 -4.579) 5.497 2.741 ( 2.585 -0.036 0.941) 2.751 2.892 ( -3.923 -1.348 -7.654) 8.705 2.962 ( 2.437 -0.935 0.272) 2.625 3.042 ( 3.175 2.159 0.472) 3.869 3.179 ( -1.699 -1.833 0.594) 2.569 3.274 ( -1.143 -0.253 -2.863) 3.093 3.791 ( 0.364 0.064 3.225) 3.246 3.815 ( -0.563 -0.078 4.266) 4.304 4.201 ( -0.431 -0.604 -2.601) 2.705 4.234 ( 0.059 0.878 -2.405) 2.561 7.687 ( 0.418 -0.606 1.272) 1.470 7.720 ( -0.948 -0.905 1.353) 1.883 7.739 ( 0.964 0.966 1.440) 1.984 7.768 ( -0.277 0.609 1.660) 1.790 8.910 ( 2.522 0.856 21.022) 21.190 9.088 ( -5.858 -1.501 19.633) 20.543 9.323 ( 3.316 -0.493 4.190) 5.366 9.474 ( -3.663 -1.893 -0.173) 4.127 9.565 ( 0.038 -0.810 -4.050) 4.130 9.578 ( -1.261 -1.168 0.870) 1.926 10.130 ( 3.983 1.746 -12.496) 13.231 10.330 ( -5.420 -1.458 -11.285) 12.603 ======================= Grid point 108 (27/40) ======================= q-point: (-0.50 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 0.000 -3.105 2.942) 4.278 1.017 ( -0.000 -2.045 2.132) 2.954 1.143 ( 0.000 -0.563 8.421) 8.439 1.170 ( 0.000 3.751 7.043) 7.979 1.487 ( -0.000 3.789 -1.462) 4.062 1.518 ( 0.000 1.918 3.683) 4.152 1.622 ( 0.000 -2.497 2.431) 3.485 1.664 ( -0.000 -1.393 5.292) 5.472 1.748 ( 0.000 -4.775 -1.345) 4.961 1.800 ( -0.000 -0.762 8.066) 8.102 1.933 ( -0.000 -1.057 -2.758) 2.954 1.949 ( -0.000 -1.391 -2.416) 2.788 2.046 ( -0.000 0.580 -5.724) 5.754 2.140 ( -0.000 1.988 -1.843) 2.711 2.190 ( 0.000 2.789 0.625) 2.858 2.221 ( 0.000 4.711 -4.817) 6.738 2.370 ( -0.000 -3.873 2.426) 4.570 2.572 ( 0.000 -3.101 -4.566) 5.520 2.612 ( 0.000 5.319 0.952) 5.403 2.689 ( 0.000 1.714 -4.044) 4.392 2.784 ( 0.000 -0.946 -4.134) 4.241 2.829 ( -0.000 0.689 -3.780) 3.843 2.991 ( 0.000 -1.672 1.682) 2.372 3.079 ( 0.000 2.571 1.462) 2.957 3.164 ( -0.000 -3.637 -1.766) 4.043 3.252 ( -0.000 0.367 -3.678) 3.696 3.797 ( 0.000 -0.167 3.184) 3.188 3.806 ( -0.000 0.216 4.165) 4.171 4.197 ( 0.000 -0.615 -2.810) 2.876 4.235 ( 0.000 1.200 -2.484) 2.759 7.698 ( 0.000 -0.911 1.294) 1.583 7.702 ( -0.000 -0.980 1.221) 1.566 7.756 ( 0.000 0.978 1.635) 1.905 7.760 ( -0.000 0.908 1.532) 1.781 8.979 ( 0.000 0.046 21.677) 21.677 8.981 ( -0.000 0.186 21.220) 21.221 9.394 ( 0.000 -1.656 2.109) 2.682 9.399 ( -0.000 -1.508 2.724) 3.113 9.566 ( 0.000 -0.934 -1.968) 2.178 9.567 ( -0.000 -0.972 -2.346) 2.539 10.221 ( 0.000 0.541 -12.252) 12.264 10.223 ( -0.000 0.648 -12.260) 12.277 ======================= Grid point 114 (28/40) ======================= q-point: ( 0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 2.587 2.587 -1.320) 3.889 0.985 ( 0.626 0.626 1.747) 1.959 1.046 ( 2.687 2.687 5.145) 6.397 1.360 ( -2.811 -2.811 0.444) 4.000 1.432 ( 1.495 1.495 7.689) 7.974 1.587 ( -1.514 -1.514 7.018) 7.338 1.599 ( 1.405 1.405 0.909) 2.185 1.625 ( -1.377 -1.377 1.427) 2.414 1.695 ( -5.736 -5.736 0.127) 8.113 1.783 ( -0.534 -0.534 11.333) 11.358 1.912 ( 0.768 0.768 -5.852) 5.952 1.938 ( -0.329 -0.329 -4.027) 4.054 2.074 ( -0.118 -0.118 -2.870) 2.875 2.186 ( 3.544 3.544 -1.260) 5.168 2.198 ( 1.757 1.757 0.850) 2.626 2.240 ( 2.447 2.447 -3.247) 4.746 2.437 ( -2.648 -2.648 0.394) 3.765 2.454 ( -1.630 -1.630 -9.247) 9.529 2.666 ( 2.242 2.242 3.007) 4.369 2.726 ( 0.093 0.093 -0.272) 0.302 2.757 ( 2.855 2.855 -0.197) 4.042 2.859 ( -1.707 -1.707 -4.567) 5.166 2.956 ( 0.206 0.206 -2.719) 2.734 3.078 ( 1.426 1.426 -0.312) 2.041 3.141 ( -1.677 -1.677 0.246) 2.384 3.260 ( -1.005 -1.005 -3.904) 4.155 3.793 ( 0.127 0.127 2.984) 2.989 3.812 ( -0.198 -0.198 4.255) 4.265 4.192 ( -0.359 -0.359 -2.992) 3.035 4.250 ( 0.611 0.611 -2.543) 2.686 7.679 ( -0.095 -0.095 1.140) 1.148 7.700 ( -1.014 -1.014 1.153) 1.840 7.760 ( 0.954 0.954 1.586) 2.082 7.776 ( 0.163 0.163 1.708) 1.723 8.936 ( 1.884 1.884 21.841) 22.003 9.043 ( -2.901 -2.901 22.075) 22.453 9.324 ( 0.881 0.881 4.840) 4.998 9.421 ( -3.232 -3.232 2.586) 5.252 9.551 ( -0.459 -0.459 -3.776) 3.832 9.557 ( -0.822 -0.822 -1.233) 1.695 10.176 ( 2.843 2.843 -12.782) 13.400 10.290 ( -2.479 -2.479 -12.146) 12.642 ======================= Grid point 115 (29/40) ======================= q-point: (-0.50 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 0.000 1.512 -3.408) 3.728 0.990 ( -0.000 -0.446 -3.779) 3.805 1.126 ( 0.000 -0.899 2.886) 3.023 1.259 ( -0.000 4.657 3.204) 5.652 1.514 ( -0.000 -2.203 7.490) 7.807 1.528 ( 0.000 -1.190 5.392) 5.522 1.604 ( 0.000 -5.381 5.910) 7.993 1.605 ( -0.000 1.665 -0.590) 1.766 1.646 ( 0.000 -2.725 -0.392) 2.753 1.777 ( 0.000 -1.293 12.314) 12.382 1.925 ( -0.000 0.314 -4.733) 4.743 1.934 ( -0.000 -0.274 -5.495) 5.502 2.070 ( 0.000 0.885 0.636) 1.090 2.203 ( -0.000 4.540 -2.393) 5.132 2.261 ( 0.000 3.964 -3.095) 5.029 2.304 ( 0.000 3.338 -3.867) 5.109 2.322 ( -0.000 -1.128 -0.126) 1.135 2.468 ( 0.000 -6.165 -5.518) 8.273 2.699 ( -0.000 1.617 2.853) 3.280 2.708 ( 0.000 0.188 0.319) 0.371 2.797 ( -0.000 2.853 -1.779) 3.363 2.838 ( 0.000 0.263 -1.417) 1.441 2.959 ( 0.000 -1.543 -1.812) 2.380 3.094 ( 0.000 -3.153 -0.683) 3.226 3.122 ( 0.000 1.648 -0.528) 1.730 3.247 ( -0.000 -0.552 -4.959) 4.990 3.795 ( 0.000 -0.112 2.778) 2.781 3.809 ( -0.000 0.101 4.363) 4.364 4.188 ( 0.000 -0.281 -3.154) 3.166 4.256 ( 0.000 0.850 -2.641) 2.774 7.683 ( 0.000 -0.578 1.108) 1.250 7.684 ( -0.000 -0.689 1.085) 1.285 7.773 ( 0.000 0.649 1.689) 1.809 7.774 ( -0.000 0.544 1.649) 1.736 8.981 ( 0.000 0.071 22.806) 22.806 8.987 ( -0.000 0.371 22.361) 22.364 9.358 ( 0.000 -1.684 4.151) 4.480 9.362 ( -0.000 -1.905 4.584) 4.964 9.548 ( 0.000 -0.745 -2.555) 2.662 9.548 ( -0.000 -0.792 -2.790) 2.900 10.233 ( 0.000 0.565 -12.702) 12.715 10.237 ( -0.000 0.674 -12.783) 12.800 ======================= Grid point 125 (30/40) ======================= q-point: (-0.50 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( 0.000 0.000 -7.704) 7.704 0.990 ( 0.000 0.000 -7.704) 7.704 1.115 ( 0.000 0.000 0.576) 0.576 1.311 ( -0.000 -0.000 -2.000) 2.000 1.505 ( -0.000 -0.000 8.488) 8.488 1.505 ( 0.000 0.000 8.488) 8.488 1.507 ( 0.000 0.000 11.786) 11.786 1.628 ( 0.000 0.000 -0.975) 0.975 1.628 ( 0.000 0.000 -0.975) 0.975 1.762 ( 0.000 0.000 13.081) 13.081 1.932 ( -0.000 -0.000 -5.318) 5.318 1.932 ( 0.000 0.000 -5.318) 5.318 2.076 ( 0.000 0.000 4.083) 4.083 2.300 ( 0.000 0.000 1.647) 1.647 2.309 ( 0.000 0.000 -7.176) 7.176 2.313 ( -0.000 -0.000 -1.900) 1.900 2.313 ( 0.000 0.000 -1.900) 1.900 2.381 ( 0.000 0.000 -11.417) 11.417 2.706 ( 0.000 0.000 4.279) 4.279 2.706 ( 0.000 0.000 4.279) 4.279 2.841 ( 0.000 0.000 -0.616) 0.616 2.841 ( 0.000 0.000 -0.616) 0.616 2.940 ( 0.000 0.000 -3.260) 3.260 3.058 ( 0.000 0.000 -0.746) 0.746 3.139 ( 0.000 0.000 -1.180) 1.180 3.240 ( 0.000 0.000 -5.926) 5.926 3.793 ( 0.000 0.000 2.642) 2.642 3.810 ( 0.000 0.000 4.417) 4.417 4.185 ( 0.000 0.000 -3.302) 3.302 4.265 ( 0.000 0.000 -2.739) 2.739 7.677 ( -0.000 -0.000 1.050) 1.050 7.677 ( 0.000 0.000 1.050) 1.050 7.780 ( 0.000 0.000 1.685) 1.685 7.780 ( -0.000 -0.000 1.685) 1.685 8.982 ( 0.000 0.000 23.327) 23.327 8.991 ( 0.000 0.000 23.107) 23.107 9.340 ( -0.000 -0.000 5.032) 5.032 9.340 ( 0.000 0.000 5.032) 5.032 9.540 ( 0.000 0.000 -2.714) 2.714 9.540 ( 0.000 0.000 -2.714) 2.714 10.240 ( 0.000 0.000 -12.925) 12.925 10.245 ( 0.000 0.000 -13.047) 13.047 ======================= Grid point 147 (31/40) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( 0.000 0.000 5.662) 5.662 0.926 ( 0.000 0.000 5.662) 5.662 1.119 ( 0.000 0.000 3.217) 3.217 1.509 ( -0.000 -0.000 0.309) 0.309 1.509 ( 0.000 0.000 0.309) 0.309 1.610 ( 0.000 0.000 -0.383) 0.383 1.610 ( -0.000 -0.000 -0.383) 0.383 1.791 ( -0.000 -0.000 -4.449) 4.449 1.791 ( -0.000 -0.000 -4.449) 4.449 1.805 ( -0.000 -0.000 4.582) 4.582 1.850 ( -0.000 -0.000 10.968) 10.968 2.129 ( -0.000 -0.000 5.578) 5.578 2.143 ( 0.000 0.000 1.451) 1.451 2.143 ( 0.000 0.000 1.451) 1.451 2.242 ( 0.000 0.000 -4.731) 4.731 2.274 ( 0.000 0.000 6.735) 6.735 2.280 ( -0.000 -0.000 -10.536) 10.536 2.367 ( 0.000 0.000 -1.227) 1.227 2.373 ( 0.000 0.000 -4.187) 4.187 2.373 ( 0.000 0.000 -4.187) 4.187 2.660 ( 0.000 0.000 0.773) 0.773 2.783 ( 0.000 0.000 -9.927) 9.927 3.013 ( 0.000 0.000 2.495) 2.495 3.013 ( 0.000 0.000 2.495) 2.495 3.264 ( 0.000 0.000 0.365) 0.365 3.264 ( 0.000 0.000 0.365) 0.365 3.845 ( 0.000 0.000 1.983) 1.983 3.900 ( 0.000 0.000 1.511) 1.511 4.190 ( 0.000 0.000 -1.485) 1.485 4.194 ( 0.000 0.000 -0.600) 0.600 7.729 ( 0.000 0.000 2.254) 2.254 7.729 ( 0.000 0.000 2.254) 2.254 7.774 ( 0.000 0.000 -0.910) 0.910 7.774 ( 0.000 0.000 -0.910) 0.910 9.306 ( 0.000 0.000 20.617) 20.617 9.343 ( 0.000 0.000 4.443) 4.443 9.343 ( 0.000 0.000 4.443) 4.443 9.454 ( -0.000 -0.000 -4.735) 4.735 9.454 ( 0.000 0.000 -4.735) 4.735 9.715 ( 0.000 0.000 -17.114) 17.114 9.916 ( -0.000 -0.000 7.547) 7.547 10.320 ( 0.000 0.000 -7.744) 7.744 ======================= Grid point 148 (32/40) ======================= q-point: ( 0.17 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( 2.903 0.000 4.456) 5.318 1.005 ( 7.271 0.000 6.005) 9.430 1.134 ( 2.039 0.000 3.935) 4.431 1.472 ( -5.019 0.000 -3.409) 6.067 1.530 ( 1.785 0.000 -1.050) 2.071 1.532 ( -4.815 0.000 4.879) 6.855 1.613 ( 0.200 0.000 0.365) 0.416 1.790 ( -0.245 0.000 -3.760) 3.768 1.807 ( 0.785 0.000 1.610) 1.791 1.824 ( 2.605 0.000 0.240) 2.616 1.890 ( 2.191 0.000 7.909) 8.207 2.009 ( -6.008 0.000 0.913) 6.077 2.129 ( -7.013 0.000 -3.607) 7.886 2.137 ( -3.818 0.000 -0.729) 3.887 2.155 ( -1.825 0.000 -1.714) 2.504 2.264 ( -0.991 0.000 6.097) 6.177 2.315 ( 6.295 0.000 1.202) 6.408 2.330 ( 1.670 0.000 -6.956) 7.153 2.432 ( 4.361 0.000 -3.537) 5.615 2.583 ( 10.545 0.000 -2.156) 10.763 2.651 ( -0.898 0.000 0.792) 1.197 2.761 ( -2.020 0.000 -9.423) 9.637 2.998 ( -1.239 0.000 1.890) 2.260 3.033 ( 1.925 0.000 2.692) 3.310 3.250 ( -1.417 0.000 0.427) 1.480 3.255 ( -1.101 0.000 -0.506) 1.211 3.846 ( 0.114 0.000 1.920) 1.923 3.894 ( -0.618 0.000 1.497) 1.619 4.184 ( -0.540 0.000 -1.500) 1.595 4.189 ( -0.489 0.000 -0.676) 0.835 7.730 ( 0.140 0.000 2.185) 2.189 7.734 ( 0.496 0.000 1.823) 1.889 7.769 ( -0.442 0.000 -0.547) 0.704 7.772 ( -0.126 0.000 -0.863) 0.872 9.307 ( 0.241 0.000 18.841) 18.843 9.352 ( 0.699 0.000 4.863) 4.913 9.357 ( 1.285 0.000 3.637) 3.857 9.453 ( -0.103 0.000 -4.240) 4.241 9.476 ( 2.155 0.000 -2.376) 3.208 9.735 ( 2.095 0.000 -16.873) 17.003 9.864 ( -4.965 0.000 8.969) 10.252 10.249 ( -6.759 0.000 -9.020) 11.271 ======================= Grid point 149 (33/40) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( 3.935 0.000 1.774) 4.316 1.163 ( 6.378 0.000 8.113) 10.319 1.211 ( 5.422 0.000 5.982) 8.074 1.332 ( -6.090 0.000 -4.155) 7.373 1.460 ( -3.489 0.000 3.473) 4.923 1.537 ( -2.598 0.000 -3.735) 4.549 1.632 ( 2.571 0.000 3.112) 4.037 1.769 ( -2.268 0.000 -0.952) 2.459 1.817 ( 0.325 0.000 4.134) 4.147 1.872 ( -3.231 0.000 2.435) 4.046 1.897 ( 4.295 0.000 -0.495) 4.323 1.951 ( -0.289 0.000 -1.243) 1.276 1.992 ( -4.398 0.000 -7.527) 8.718 2.059 ( -3.757 0.000 0.238) 3.764 2.168 ( 1.319 0.000 2.456) 2.788 2.237 ( -1.674 0.000 4.807) 5.091 2.379 ( 3.123 0.000 -7.679) 8.289 2.425 ( 3.967 0.000 -0.043) 3.968 2.508 ( 3.105 0.000 -1.990) 3.688 2.619 ( -2.067 0.000 1.331) 2.459 2.726 ( -0.661 0.000 -6.614) 6.647 2.746 ( 4.304 0.000 -0.410) 4.323 2.993 ( 2.098 0.000 -0.168) 2.104 3.079 ( 2.377 0.000 3.384) 4.136 3.212 ( -2.340 0.000 0.364) 2.368 3.213 ( -3.253 0.000 -2.523) 4.117 3.850 ( 0.381 0.000 1.748) 1.789 3.878 ( -0.898 0.000 1.491) 1.741 4.173 ( -0.448 0.000 -1.435) 1.503 4.178 ( -0.594 0.000 -0.893) 1.073 7.735 ( 0.350 0.000 1.895) 1.927 7.746 ( 0.598 0.000 0.868) 1.054 7.758 ( -0.582 0.000 0.308) 0.658 7.768 ( -0.319 0.000 -0.641) 0.716 9.321 ( 1.212 0.000 15.277) 15.325 9.361 ( 0.029 0.000 6.450) 6.450 9.389 ( 1.840 0.000 1.863) 2.619 9.447 ( -0.625 0.000 -2.620) 2.694 9.533 ( 3.547 0.000 2.216) 4.182 9.741 ( -6.871 0.000 10.570) 12.607 9.801 ( 4.706 0.000 -16.092) 16.766 10.086 ( -8.943 0.000 -12.109) 15.054 ======================= Grid point 150 (34/40) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( -5.794 0.000 1.685) 6.035 1.125 ( 5.794 0.000 1.685) 6.035 1.312 ( -1.538 0.000 7.566) 7.721 1.312 ( 1.538 0.000 7.566) 7.721 1.444 ( -1.972 0.000 -3.147) 3.714 1.444 ( 1.972 0.000 -3.147) 3.714 1.702 ( -3.555 0.000 1.744) 3.960 1.702 ( 3.555 0.000 1.744) 3.960 1.829 ( -0.980 0.000 1.408) 1.715 1.829 ( 0.980 0.000 1.408) 1.715 1.948 ( -0.000 0.000 -6.084) 6.084 1.948 ( 0.000 0.000 -6.084) 6.084 1.986 ( -3.733 0.000 1.739) 4.118 1.986 ( 3.733 0.000 1.739) 4.118 2.201 ( -0.648 0.000 3.642) 3.699 2.201 ( 0.648 0.000 3.642) 3.699 2.438 ( -1.049 0.000 -6.601) 6.684 2.438 ( 1.049 0.000 -6.601) 6.684 2.568 ( -3.022 0.000 1.365) 3.316 2.568 ( 3.022 0.000 1.365) 3.316 2.749 ( -1.671 0.000 -1.513) 2.254 2.749 ( 1.671 0.000 -1.513) 2.254 3.080 ( -3.547 0.000 1.427) 3.823 3.080 ( 3.547 0.000 1.427) 3.823 3.170 ( -0.637 0.000 -1.771) 1.882 3.170 ( 0.637 0.000 -1.771) 1.882 3.861 ( -0.538 0.000 1.570) 1.659 3.861 ( 0.538 0.000 1.570) 1.659 4.170 ( -0.020 0.000 -1.193) 1.193 4.170 ( 0.020 0.000 -1.193) 1.193 7.744 ( -0.531 0.000 1.252) 1.361 7.744 ( 0.531 0.000 1.252) 1.361 7.760 ( -0.504 0.000 -0.077) 0.509 7.760 ( 0.504 0.000 -0.077) 0.509 9.349 ( -0.802 0.000 10.309) 10.340 9.349 ( 0.802 0.000 10.309) 10.340 9.425 ( -1.037 0.000 -0.142) 1.047 9.425 ( 1.037 0.000 -0.142) 1.047 9.618 ( -5.285 0.000 7.643) 9.293 9.618 ( 5.285 0.000 7.643) 9.293 9.921 ( -7.425 0.000 -14.682) 16.453 9.921 ( 7.425 0.000 -14.682) 16.453 ======================= Grid point 155 (35/40) ======================= q-point: ( 0.17 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( -0.155 -0.155 2.998) 3.006 1.116 ( 6.313 6.313 8.730) 12.486 1.130 ( 0.263 0.263 3.933) 3.950 1.407 ( -5.471 -5.471 -6.733) 10.257 1.484 ( -1.618 -1.618 1.205) 2.586 1.574 ( 1.685 1.685 4.309) 4.924 1.630 ( 0.616 0.616 -1.264) 1.535 1.784 ( -0.653 -0.653 0.225) 0.951 1.816 ( 0.511 0.511 4.315) 4.375 1.827 ( 1.205 1.205 -1.556) 2.308 1.933 ( 2.871 2.871 4.304) 5.917 1.963 ( -3.811 -3.811 0.914) 5.466 2.017 ( -6.500 -6.500 -4.708) 10.328 2.127 ( -1.361 -1.361 0.087) 1.927 2.202 ( -0.744 -0.744 -3.212) 3.380 2.225 ( 0.068 0.068 2.226) 2.228 2.281 ( 0.621 0.621 0.046) 0.880 2.393 ( 4.017 4.017 -1.598) 5.902 2.561 ( 5.558 5.558 -2.962) 8.400 2.605 ( 4.628 4.628 -1.149) 6.645 2.649 ( -0.009 -0.009 0.688) 0.688 2.744 ( -1.441 -1.441 -8.982) 9.210 2.997 ( -0.709 -0.709 2.598) 2.785 3.037 ( 1.011 1.011 1.638) 2.174 3.231 ( -1.639 -1.639 0.331) 2.342 3.248 ( -1.139 -1.139 -1.079) 1.939 3.847 ( 0.102 0.102 1.903) 1.909 3.889 ( -0.463 -0.463 1.454) 1.594 4.176 ( -0.616 -0.616 -0.937) 1.279 4.189 ( -0.122 -0.122 -1.332) 1.343 7.727 ( -0.093 -0.093 2.415) 2.419 7.742 ( 0.545 0.545 1.146) 1.381 7.762 ( -0.527 -0.527 0.078) 0.750 7.775 ( 0.044 0.044 -1.150) 1.152 9.312 ( 0.594 0.594 17.371) 17.392 9.364 ( 0.945 0.945 5.301) 5.467 9.365 ( 0.916 0.916 3.424) 3.661 9.468 ( 0.706 0.706 -3.530) 3.668 9.476 ( 0.818 0.818 -0.653) 1.328 9.753 ( 1.846 1.846 -16.795) 16.997 9.819 ( -4.295 -4.295 10.034) 11.729 10.190 ( -5.516 -5.516 -10.313) 12.931 ======================= Grid point 156 (36/40) ======================= q-point: ( 0.33 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 2.962 -4.424 0.915) 5.402 1.147 ( -4.130 -5.327 6.485) 9.354 1.167 ( 3.942 -2.201 4.185) 6.156 1.376 ( 2.012 4.676 -2.501) 5.671 1.428 ( -2.888 -1.725 -0.591) 3.415 1.597 ( -2.065 3.241 -1.024) 3.977 1.629 ( 1.930 -0.141 3.447) 3.953 1.764 ( -2.031 -0.173 -0.030) 2.039 1.814 ( -0.263 -1.364 5.804) 5.968 1.846 ( -0.258 -2.287 0.662) 2.395 1.870 ( -3.727 -3.009 -2.577) 5.439 1.964 ( 1.765 3.193 -1.300) 3.873 1.995 ( 2.385 2.434 -0.347) 3.426 2.100 ( -1.772 -1.517 -0.261) 2.348 2.159 ( -1.577 2.585 -0.518) 3.072 2.226 ( -1.011 -0.994 1.497) 2.062 2.338 ( 4.057 -1.990 -2.375) 5.105 2.452 ( 1.161 0.336 -2.270) 2.572 2.596 ( 1.040 7.296 -1.185) 7.465 2.643 ( -0.403 2.551 0.642) 2.661 2.718 ( 0.723 -0.419 -4.487) 4.564 2.752 ( 4.255 0.324 -1.851) 4.651 2.988 ( 1.181 -0.619 1.152) 1.762 3.073 ( 2.244 -0.420 1.861) 2.945 3.188 ( -2.833 -1.800 -0.205) 3.362 3.206 ( -2.966 -1.383 -2.385) 4.049 3.850 ( 0.281 0.008 1.875) 1.896 3.877 ( -0.660 -0.088 1.349) 1.504 4.164 ( -0.515 -0.537 -0.518) 0.907 4.185 ( -0.226 0.395 -1.905) 1.959 7.728 ( 0.210 -0.413 2.348) 2.394 7.746 ( -0.466 -0.518 0.912) 1.148 7.757 ( 0.411 0.435 0.205) 0.633 7.773 ( -0.203 0.270 -1.180) 1.227 9.332 ( 1.277 1.066 13.799) 13.899 9.377 ( 0.344 1.413 7.623) 7.761 9.392 ( 1.476 0.336 1.981) 2.493 9.462 ( -0.692 1.420 -0.911) 1.824 9.523 ( 3.172 -0.970 2.761) 4.315 9.710 ( -6.060 -3.002 11.102) 13.000 9.813 ( 4.127 1.212 -16.489) 17.041 10.056 ( -7.439 -2.815 -13.231) 15.437 ======================= Grid point 157 (37/40) ======================= q-point: (-0.50 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( 0.000 -7.085 1.935) 7.344 1.051 ( -0.000 -6.473 0.049) 6.473 1.280 ( 0.000 -5.278 3.959) 6.597 1.290 ( 0.000 -0.762 3.166) 3.256 1.473 ( -0.000 5.921 0.931) 5.994 1.540 ( 0.000 3.761 -3.373) 5.052 1.678 ( 0.000 -1.096 3.570) 3.735 1.715 ( -0.000 0.327 0.965) 1.019 1.819 ( -0.000 -4.089 5.061) 6.507 1.826 ( 0.000 -0.077 -2.790) 2.791 1.843 ( 0.000 -1.091 -1.138) 1.577 2.005 ( 0.000 2.651 2.523) 3.660 2.031 ( -0.000 4.185 1.813) 4.561 2.059 ( 0.000 2.691 -7.328) 7.807 2.144 ( -0.000 -1.137 2.688) 2.919 2.213 ( 0.000 -1.008 -0.404) 1.086 2.395 ( 0.000 -2.214 -0.372) 2.245 2.446 ( 0.000 -1.408 -5.427) 5.607 2.614 ( 0.000 4.376 -0.731) 4.436 2.631 ( -0.000 5.406 -0.340) 5.417 2.742 ( 0.000 0.244 0.166) 0.296 2.773 ( 0.000 1.472 -2.051) 2.524 3.041 ( 0.000 -2.594 3.014) 3.977 3.096 ( -0.000 0.410 -0.640) 0.760 3.141 ( -0.000 -2.123 -0.405) 2.162 3.162 ( -0.000 -1.463 -3.405) 3.706 3.855 ( 0.000 -0.262 1.990) 2.007 3.868 ( -0.000 0.319 1.161) 1.204 4.159 ( 0.000 -0.480 -0.324) 0.579 4.182 ( 0.000 0.640 -2.161) 2.254 7.735 ( 0.000 -0.608 1.889) 1.984 7.736 ( -0.000 -0.626 1.788) 1.895 7.766 ( -0.000 0.468 -0.703) 0.844 7.767 ( 0.000 0.446 -0.784) 0.902 9.350 ( 0.000 0.841 9.048) 9.087 9.378 ( -0.000 2.079 11.826) 12.008 9.413 ( 0.000 -0.231 -0.358) 0.426 9.449 ( 0.000 1.481 1.704) 2.257 9.596 ( 0.000 -1.961 8.386) 8.612 9.603 ( -0.000 -1.583 7.906) 8.063 9.917 ( 0.000 -0.353 -15.530) 15.534 9.918 ( -0.000 -0.323 -15.572) 15.575 ======================= Grid point 163 (38/40) ======================= q-point: ( 0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( -1.281 -1.281 -1.012) 2.075 1.014 ( -6.653 -6.653 0.889) 9.451 1.150 ( 1.003 1.003 3.308) 3.600 1.347 ( -5.024 -5.024 -1.201) 7.206 1.497 ( 4.910 4.910 -2.126) 7.262 1.611 ( -1.457 -1.457 -1.446) 2.517 1.639 ( 1.142 1.142 5.404) 5.640 1.746 ( -3.191 -3.191 3.725) 5.851 1.774 ( 0.647 0.647 2.464) 2.629 1.828 ( 0.036 0.036 5.175) 5.175 1.839 ( -0.927 -0.927 -4.479) 4.667 2.036 ( 0.536 0.536 8.790) 8.822 2.053 ( 4.717 4.717 0.287) 6.677 2.064 ( 0.287 0.287 -9.156) 9.165 2.188 ( -0.415 -0.415 -3.141) 3.196 2.233 ( 0.308 0.308 1.339) 1.409 2.311 ( 0.269 0.269 -2.917) 2.941 2.432 ( -2.161 -2.161 -0.528) 3.101 2.702 ( 1.792 1.792 -1.325) 2.859 2.711 ( 3.022 3.022 1.114) 4.417 2.747 ( 2.502 2.502 -0.497) 3.573 2.757 ( 2.303 2.303 -3.342) 4.667 2.972 ( -0.529 -0.529 2.578) 2.684 3.074 ( 0.625 0.625 -0.096) 0.890 3.146 ( -2.374 -2.374 0.146) 3.360 3.157 ( -3.243 -3.243 -4.399) 6.355 3.851 ( 0.038 0.038 2.133) 2.134 3.875 ( -0.141 -0.141 1.064) 1.082 4.155 ( -0.352 -0.352 0.062) 0.501 4.191 ( 0.215 0.215 -2.656) 2.674 7.723 ( -0.106 -0.106 2.669) 2.673 7.734 ( -0.607 -0.607 1.863) 2.052 7.767 ( 0.454 0.454 -0.872) 1.083 7.776 ( 0.018 0.018 -1.638) 1.639 9.360 ( 1.591 1.591 10.390) 10.631 9.397 ( 0.539 0.539 1.648) 1.815 9.413 ( 1.616 1.616 10.841) 11.079 9.494 ( -0.073 -0.073 8.198) 8.198 9.502 ( 0.836 0.836 -0.851) 1.457 9.634 ( -4.312 -4.312 11.373) 12.904 9.850 ( 2.513 2.513 -17.357) 17.717 9.987 ( -3.947 -3.947 -15.561) 16.532 ======================= Grid point 164 (39/40) ======================= q-point: (-0.50 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( 0.000 -4.311 -0.991) 4.424 0.922 ( -0.000 -5.622 -2.300) 6.075 1.191 ( 0.000 -3.263 3.474) 4.766 1.262 ( -0.000 -1.779 -2.453) 3.030 1.559 ( -0.000 2.227 -1.264) 2.561 1.578 ( 0.000 0.340 -2.505) 2.528 1.671 ( 0.000 0.337 5.959) 5.968 1.693 ( 0.000 -1.870 5.426) 5.739 1.786 ( 0.000 0.753 5.388) 5.441 1.826 ( 0.000 0.156 -4.281) 4.284 1.833 ( 0.000 -0.477 2.278) 2.327 2.026 ( -0.000 -1.640 8.673) 8.827 2.082 ( 0.000 2.795 -10.168) 10.545 2.126 ( -0.000 4.832 3.021) 5.699 2.188 ( 0.000 -1.121 -4.008) 4.162 2.197 ( 0.000 4.397 -2.782) 5.203 2.345 ( 0.000 -2.867 1.690) 3.328 2.390 ( -0.000 -4.069 -2.575) 4.816 2.714 ( 0.000 5.086 0.492) 5.109 2.745 ( 0.000 5.365 -2.284) 5.831 2.759 ( 0.000 1.438 2.289) 2.704 2.801 ( 0.000 1.260 -1.790) 2.189 2.981 ( 0.000 -3.293 3.777) 5.011 3.093 ( 0.000 -2.430 0.529) 2.487 3.097 ( -0.000 -0.519 -4.261) 4.292 3.118 ( -0.000 -2.379 -3.670) 4.374 3.851 ( 0.000 -0.135 2.289) 2.293 3.873 ( -0.000 0.168 0.897) 0.913 4.151 ( 0.000 -0.254 0.286) 0.382 4.193 ( 0.000 0.421 -2.956) 2.986 7.724 ( 0.000 -0.397 2.518) 2.549 7.725 ( -0.000 -0.431 2.482) 2.519 7.774 ( -0.000 0.255 -1.536) 1.557 7.774 ( 0.000 0.235 -1.562) 1.579 9.379 ( -0.000 1.919 6.506) 6.783 9.405 ( 0.000 0.181 2.278) 2.285 9.433 ( -0.000 2.637 12.586) 12.860 9.476 ( 0.000 0.926 7.380) 7.437 9.548 ( 0.000 -2.543 8.002) 8.397 9.561 ( -0.000 -2.559 7.321) 7.756 9.910 ( 0.000 -0.278 -17.142) 17.144 9.911 ( -0.000 -0.267 -17.285) 17.287 ======================= Grid point 174 (40/40) ======================= q-point: (-0.50 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( 0.000 0.000 -3.402) 3.402 0.862 ( 0.000 0.000 -3.402) 3.402 1.158 ( 0.000 0.000 3.229) 3.229 1.240 ( 0.000 0.000 -4.040) 4.040 1.576 ( 0.000 0.000 -2.214) 2.214 1.576 ( 0.000 0.000 -2.214) 2.214 1.676 ( 0.000 0.000 6.356) 6.356 1.676 ( 0.000 0.000 6.356) 6.356 1.796 ( 0.000 0.000 14.412) 14.412 1.830 ( 0.000 0.000 -4.268) 4.268 1.830 ( 0.000 0.000 -4.268) 4.268 2.006 ( 0.000 0.000 7.631) 7.631 2.116 ( 0.000 0.000 -11.880) 11.880 2.176 ( 0.000 0.000 -5.833) 5.833 2.188 ( 0.000 0.000 5.563) 5.563 2.285 ( 0.000 0.000 -2.954) 2.954 2.304 ( -0.000 -0.000 0.291) 0.291 2.304 ( 0.000 0.000 0.291) 0.291 2.774 ( 0.000 0.000 2.290) 2.290 2.774 ( 0.000 0.000 2.290) 2.290 2.815 ( 0.000 0.000 -1.583) 1.583 2.815 ( 0.000 0.000 -1.583) 1.583 2.935 ( 0.000 0.000 3.357) 3.357 3.064 ( -0.000 -0.000 1.295) 1.295 3.074 ( 0.000 0.000 -8.445) 8.445 3.103 ( 0.000 0.000 -2.000) 2.000 3.850 ( 0.000 0.000 2.395) 2.395 3.875 ( 0.000 0.000 0.813) 0.813 4.149 ( 0.000 0.000 0.510) 0.510 4.198 ( 0.000 0.000 -3.267) 3.267 7.720 ( 0.000 0.000 2.746) 2.746 7.720 ( 0.000 0.000 2.746) 2.746 7.776 ( 0.000 0.000 -1.859) 1.859 7.776 ( 0.000 0.000 -1.859) 1.859 9.406 ( 0.000 0.000 1.180) 1.180 9.406 ( 0.000 0.000 1.180) 1.180 9.475 ( -0.000 -0.000 22.011) 22.011 9.479 ( 0.000 0.000 21.741) 21.741 9.520 ( 0.000 0.000 0.320) 0.320 9.520 ( 0.000 0.000 0.320) 0.320 9.907 ( 0.000 0.000 -17.900) 17.900 9.909 ( 0.000 0.000 -18.117) 18.117 =================== 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 3/10584 10.0 106.512 106.512 121.212 -0.000 -0.000 0.000 3/10584 20.0 25.106 25.106 38.078 -0.000 -0.000 0.000 3/10584 30.0 12.345 12.345 20.497 -0.000 -0.000 0.000 3/10584 40.0 8.059 8.059 14.050 -0.000 -0.000 0.000 3/10584 50.0 6.017 6.017 10.859 -0.000 -0.000 0.000 3/10584 60.0 4.831 4.831 9.001 -0.000 -0.000 0.000 3/10584 70.0 4.055 4.055 7.812 -0.000 -0.000 0.000 3/10584 80.0 3.506 3.506 6.998 -0.000 -0.000 0.000 3/10584 90.0 3.097 3.097 6.407 -0.000 -0.000 0.000 3/10584 100.0 2.778 2.778 5.952 -0.000 -0.000 0.000 3/10584 110.0 2.523 2.523 5.585 -0.000 -0.000 0.000 3/10584 120.0 2.312 2.312 5.277 -0.000 -0.000 0.000 3/10584 130.0 2.136 2.136 5.008 -0.000 -0.000 0.000 3/10584 140.0 1.986 1.986 4.770 -0.000 -0.000 0.000 3/10584 150.0 1.857 1.857 4.555 -0.000 -0.000 0.000 3/10584 160.0 1.743 1.743 4.359 -0.000 -0.000 0.000 3/10584 170.0 1.644 1.644 4.178 -0.000 -0.000 0.000 3/10584 180.0 1.555 1.555 4.011 -0.000 -0.000 0.000 3/10584 190.0 1.475 1.475 3.856 -0.000 -0.000 0.000 3/10584 200.0 1.403 1.403 3.711 -0.000 -0.000 0.000 3/10584 210.0 1.338 1.338 3.576 -0.000 -0.000 0.000 3/10584 220.0 1.279 1.279 3.449 -0.000 -0.000 0.000 3/10584 230.0 1.225 1.225 3.330 -0.000 -0.000 0.000 3/10584 240.0 1.175 1.175 3.219 -0.000 -0.000 0.000 3/10584 250.0 1.130 1.130 3.114 -0.000 -0.000 0.000 3/10584 260.0 1.087 1.087 3.015 -0.000 -0.000 0.000 3/10584 270.0 1.048 1.048 2.922 -0.000 -0.000 0.000 3/10584 280.0 1.011 1.011 2.833 -0.000 -0.000 0.000 3/10584 290.0 0.977 0.977 2.750 -0.000 -0.000 0.000 3/10584 300.0 0.945 0.945 2.671 -0.000 -0.000 0.000 3/10584 310.0 0.915 0.915 2.596 -0.000 -0.000 0.000 3/10584 320.0 0.887 0.887 2.525 -0.000 -0.000 0.000 3/10584 330.0 0.861 0.861 2.458 -0.000 -0.000 0.000 3/10584 340.0 0.836 0.836 2.394 -0.000 -0.000 0.000 3/10584 350.0 0.813 0.813 2.333 -0.000 -0.000 0.000 3/10584 360.0 0.791 0.791 2.275 -0.000 -0.000 0.000 3/10584 370.0 0.770 0.770 2.219 -0.000 -0.000 0.000 3/10584 380.0 0.750 0.750 2.166 -0.000 -0.000 0.000 3/10584 390.0 0.731 0.731 2.116 -0.000 -0.000 0.000 3/10584 400.0 0.713 0.713 2.068 -0.000 -0.000 0.000 3/10584 410.0 0.696 0.696 2.021 -0.000 -0.000 0.000 3/10584 420.0 0.679 0.679 1.977 -0.000 -0.000 0.000 3/10584 430.0 0.664 0.664 1.935 -0.000 -0.000 0.000 3/10584 440.0 0.649 0.649 1.894 -0.000 -0.000 0.000 3/10584 450.0 0.635 0.635 1.855 -0.000 -0.000 0.000 3/10584 460.0 0.621 0.621 1.817 -0.000 -0.000 0.000 3/10584 470.0 0.608 0.608 1.781 -0.000 -0.000 0.000 3/10584 480.0 0.595 0.595 1.746 -0.000 -0.000 0.000 3/10584 490.0 0.583 0.583 1.713 -0.000 -0.000 0.000 3/10584 500.0 0.572 0.572 1.680 -0.000 -0.000 0.000 3/10584 510.0 0.561 0.561 1.649 -0.000 -0.000 0.000 3/10584 520.0 0.550 0.550 1.619 -0.000 -0.000 0.000 3/10584 530.0 0.540 0.540 1.590 -0.000 -0.000 0.000 3/10584 540.0 0.530 0.530 1.562 -0.000 -0.000 0.000 3/10584 550.0 0.520 0.520 1.535 -0.000 -0.000 0.000 3/10584 560.0 0.511 0.511 1.509 -0.000 -0.000 0.000 3/10584 570.0 0.502 0.502 1.484 -0.000 -0.000 0.000 3/10584 580.0 0.494 0.494 1.460 -0.000 -0.000 0.000 3/10584 590.0 0.486 0.486 1.436 -0.000 -0.000 0.000 3/10584 600.0 0.477 0.477 1.413 -0.000 -0.000 0.000 3/10584 610.0 0.470 0.470 1.391 -0.000 -0.000 0.000 3/10584 620.0 0.462 0.462 1.369 -0.000 -0.000 0.000 3/10584 630.0 0.455 0.455 1.348 -0.000 -0.000 0.000 3/10584 640.0 0.448 0.448 1.328 -0.000 -0.000 0.000 3/10584 650.0 0.441 0.441 1.308 -0.000 -0.000 0.000 3/10584 660.0 0.434 0.434 1.289 -0.000 -0.000 0.000 3/10584 670.0 0.428 0.428 1.271 -0.000 -0.000 0.000 3/10584 680.0 0.422 0.422 1.253 -0.000 -0.000 0.000 3/10584 690.0 0.416 0.416 1.235 -0.000 -0.000 0.000 3/10584 700.0 0.410 0.410 1.218 -0.000 -0.000 0.000 3/10584 710.0 0.404 0.404 1.201 -0.000 -0.000 0.000 3/10584 720.0 0.398 0.398 1.185 -0.000 -0.000 0.000 3/10584 730.0 0.393 0.393 1.169 -0.000 -0.000 0.000 3/10584 740.0 0.388 0.388 1.154 -0.000 -0.000 0.000 3/10584 750.0 0.383 0.383 1.139 -0.000 -0.000 0.000 3/10584 760.0 0.378 0.378 1.125 -0.000 -0.000 0.000 3/10584 770.0 0.373 0.373 1.110 -0.000 -0.000 0.000 3/10584 780.0 0.368 0.368 1.097 -0.000 -0.000 0.000 3/10584 790.0 0.363 0.363 1.083 -0.000 -0.000 0.000 3/10584 800.0 0.359 0.359 1.070 -0.000 -0.000 0.000 3/10584 810.0 0.354 0.354 1.057 -0.000 -0.000 0.000 3/10584 820.0 0.350 0.350 1.044 -0.000 -0.000 0.000 3/10584 830.0 0.346 0.346 1.032 -0.000 -0.000 0.000 3/10584 840.0 0.342 0.342 1.020 -0.000 -0.000 0.000 3/10584 850.0 0.338 0.338 1.008 -0.000 -0.000 0.000 3/10584 860.0 0.334 0.334 0.997 -0.000 -0.000 0.000 3/10584 870.0 0.330 0.330 0.986 -0.000 -0.000 0.000 3/10584 880.0 0.326 0.326 0.975 -0.000 -0.000 0.000 3/10584 890.0 0.323 0.323 0.964 -0.000 -0.000 0.000 3/10584 900.0 0.319 0.319 0.954 -0.000 -0.000 0.000 3/10584 910.0 0.316 0.316 0.943 -0.000 -0.000 0.000 3/10584 920.0 0.312 0.312 0.933 -0.000 -0.000 0.000 3/10584 930.0 0.309 0.309 0.923 -0.000 -0.000 0.000 3/10584 940.0 0.306 0.306 0.914 -0.000 -0.000 0.000 3/10584 950.0 0.303 0.303 0.904 -0.000 -0.000 0.000 3/10584 960.0 0.299 0.299 0.895 -0.000 -0.000 0.000 3/10584 970.0 0.296 0.296 0.886 -0.000 -0.000 0.000 3/10584 980.0 0.293 0.293 0.877 -0.000 -0.000 0.000 3/10584 990.0 0.290 0.290 0.868 -0.000 -0.000 0.000 3/10584 1000.0 0.287 0.287 0.860 -0.000 -0.000 0.000 3/10584 Thermal conductivity related properties were written into "kappa-m667.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:17:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|