# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/78019ac2-a51f-4d14-ac51-46235537a254/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for Yb(NdS2)2 / I-42d (122) / materials id 675244](https://mdr.nims.go.jp/datasets/99234a47-7a2e-4899-8e1e-d0b391b1aab0) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 21:36:33]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I-42d (122)Number of symmetry operations in supercell: 64------------------------------ primitive cell ------------------------------Lattice vectors: a -4.194822400000000 4.194822400000000 4.208599200000000 b 4.194822400000000 -4.194822400000000 4.208599200000000 c 4.194822400000000 4.194822400000000 -4.208599200000000Atomic positions (fractional): *1 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 2 Yb 0.75000000000000 0.25000000000000 0.50000000000000 173.054 *3 Nd 0.87500000000000 0.49752214306579 0.12252214306579 144.242 4 Nd 0.50247785693421 0.62500000000000 0.37747785693421 144.242 5 Nd 0.37500000000000 0.75247785693421 0.87747785693421 144.242 6 Nd 0.24752214306579 0.12500000000000 0.62252214306579 144.242 *7 S 0.97442489833216 0.72646722310994 0.60211950323342 32.065 8 S 0.62565228012348 0.52353277689006 0.74795767522222 32.065 9 S 0.77557510166784 0.87769460490126 0.25204232477778 32.065 10 S 0.47646722310994 0.22442489833216 0.10211950323342 32.065 11 S 0.62769460490127 0.02557510166784 0.75204232477778 32.065 12 S 0.12230539509873 0.37434771987652 0.89788049676658 32.065 13 S 0.27353277689006 0.87565228012348 0.24795767522222 32.065 14 S 0.12434771987652 0.37230539509874 0.39788049676658 32.065-------------------------------- unit cell ---------------------------------Lattice vectors: a 8.389644799999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.389644799999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.417198400000000Atomic positions (fractional): *1 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 > 1 2 Yb 0.50000000000000 0.00000000000000 0.75000000000000 173.054 > 2 3 Yb 0.50000000000000 0.50000000000000 0.50000000000000 173.054 > 1 4 Yb 0.00000000000000 0.50000000000000 0.25000000000000 173.054 > 2 *5 Nd 0.87252214306579 0.25000000000000 0.62500000000000 144.242 > 3 6 Nd 0.25000000000000 0.12747785693421 0.37500000000000 144.242 > 4 7 Nd 0.62747785693421 0.25000000000000 0.12500000000000 144.242 > 5 8 Nd 0.25000000000000 0.37252214306579 0.87500000000000 144.242 > 6 9 Nd 0.37252214306579 0.75000000000000 0.12500000000000 144.242 > 3 10 Nd 0.75000000000000 0.62747785693421 0.87500000000000 144.242 > 4 11 Nd 0.12747785693421 0.75000000000000 0.62500000000000 144.242 > 5 12 Nd 0.75000000000000 0.87252214306579 0.37500000000000 144.242 > 6 *13 S 0.17708091400560 0.42503858922782 0.54938630910434 32.065 > 7 14 S 0.32291908599440 0.42503858922782 0.20061369089566 32.065 > 8 15 S 0.17708091400560 0.07496141077218 0.70061369089566 32.065 > 9 16 S 0.92503858922782 0.17708091400560 0.29938630910434 32.065 > 10 17 S 0.07496141077218 0.67708091400560 0.95061369089566 32.065 > 11 18 S 0.57496141077218 0.32291908599440 0.79938630910434 32.065 > 12 19 S 0.42503858922782 0.82291908599440 0.45061369089566 32.065 > 13 20 S 0.32291908599440 0.07496141077218 0.04938630910434 32.065 > 14 21 S 0.67708091400560 0.92503858922782 0.04938630910434 32.065 > 7 22 S 0.82291908599440 0.92503858922782 0.70061369089566 32.065 > 8 23 S 0.67708091400560 0.57496141077218 0.20061369089566 32.065 > 9 24 S 0.42503858922782 0.67708091400560 0.79938630910434 32.065 > 10 25 S 0.57496141077218 0.17708091400560 0.45061369089566 32.065 > 11 26 S 0.07496141077218 0.82291908599440 0.29938630910434 32.065 > 12 27 S 0.92503858922782 0.32291908599440 0.95061369089566 32.065 > 13 28 S 0.82291908599440 0.57496141077218 0.54938630910434 32.065 > 14-------------------------------- super cell --------------------------------Lattice vectors: a 16.779289599999998 0.000000000000000 0.000000000000000 b 0.000000000000000 16.779289599999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.417198400000000Atomic positions (fractional): *1 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 > 1 2 Yb 0.50000000000000 0.00000000000000 0.00000000000000 173.054 > 1 3 Yb 0.00000000000000 0.50000000000000 0.00000000000000 173.054 > 1 4 Yb 0.50000000000000 0.50000000000000 0.00000000000000 173.054 > 1 5 Yb 0.25000000000000 0.00000000000000 0.75000000000000 173.054 > 2 6 Yb 0.75000000000000 0.00000000000000 0.75000000000000 173.054 > 2 7 Yb 0.25000000000000 0.50000000000000 0.75000000000000 173.054 > 2 8 Yb 0.75000000000000 0.50000000000000 0.75000000000000 173.054 > 2 9 Yb 0.25000000000000 0.25000000000000 0.50000000000000 173.054 > 1 10 Yb 0.75000000000000 0.25000000000000 0.50000000000000 173.054 > 1 11 Yb 0.25000000000000 0.75000000000000 0.50000000000000 173.054 > 1 12 Yb 0.75000000000000 0.75000000000000 0.50000000000000 173.054 > 1 13 Yb 0.00000000000000 0.25000000000000 0.25000000000000 173.054 > 2 14 Yb 0.50000000000000 0.25000000000000 0.25000000000000 173.054 > 2 15 Yb 0.00000000000000 0.75000000000000 0.25000000000000 173.054 > 2 16 Yb 0.50000000000000 0.75000000000000 0.25000000000000 173.054 > 2 *17 Nd 0.43626107153290 0.12500000000000 0.62500000000000 144.242 > 3 18 Nd 0.93626107153290 0.12500000000000 0.62500000000000 144.242 > 3 19 Nd 0.43626107153290 0.62500000000000 0.62500000000000 144.242 > 3 20 Nd 0.93626107153290 0.62500000000000 0.62500000000000 144.242 > 3 21 Nd 0.12500000000000 0.06373892846710 0.37500000000000 144.242 > 4 22 Nd 0.62500000000000 0.06373892846710 0.37500000000000 144.242 > 4 23 Nd 0.12500000000000 0.56373892846710 0.37500000000000 144.242 > 4 24 Nd 0.62500000000000 0.56373892846710 0.37500000000000 144.242 > 4 25 Nd 0.31373892846710 0.12500000000000 0.12500000000000 144.242 > 5 26 Nd 0.81373892846710 0.12500000000000 0.12500000000000 144.242 > 5 27 Nd 0.31373892846710 0.62500000000000 0.12500000000000 144.242 > 5 28 Nd 0.81373892846710 0.62500000000000 0.12500000000000 144.242 > 5 29 Nd 0.12500000000000 0.18626107153290 0.87500000000000 144.242 > 6 30 Nd 0.62500000000000 0.18626107153290 0.87500000000000 144.242 > 6 31 Nd 0.12500000000000 0.68626107153290 0.87500000000000 144.242 > 6 32 Nd 0.62500000000000 0.68626107153290 0.87500000000000 144.242 > 6 33 Nd 0.18626107153290 0.37500000000000 0.12500000000000 144.242 > 3 34 Nd 0.68626107153290 0.37500000000000 0.12500000000000 144.242 > 3 35 Nd 0.18626107153290 0.87500000000000 0.12500000000000 144.242 > 3 36 Nd 0.68626107153290 0.87500000000000 0.12500000000000 144.242 > 3 37 Nd 0.37500000000000 0.31373892846710 0.87500000000000 144.242 > 4 38 Nd 0.87500000000000 0.31373892846710 0.87500000000000 144.242 > 4 39 Nd 0.37500000000000 0.81373892846710 0.87500000000000 144.242 > 4 40 Nd 0.87500000000000 0.81373892846710 0.87500000000000 144.242 > 4 41 Nd 0.06373892846710 0.37500000000000 0.62500000000000 144.242 > 5 42 Nd 0.56373892846710 0.37500000000000 0.62500000000000 144.242 > 5 43 Nd 0.06373892846710 0.87500000000000 0.62500000000000 144.242 > 5 44 Nd 0.56373892846710 0.87500000000000 0.62500000000000 144.242 > 5 45 Nd 0.37500000000000 0.43626107153290 0.37500000000000 144.242 > 6 46 Nd 0.87500000000000 0.43626107153290 0.37500000000000 144.242 > 6 47 Nd 0.37500000000000 0.93626107153290 0.37500000000000 144.242 > 6 48 Nd 0.87500000000000 0.93626107153290 0.37500000000000 144.242 > 6 *49 S 0.08854045700280 0.21251929461391 0.54938630910434 32.065 > 7 50 S 0.58854045700280 0.21251929461391 0.54938630910434 32.065 > 7 51 S 0.08854045700280 0.71251929461391 0.54938630910434 32.065 > 7 52 S 0.58854045700280 0.71251929461391 0.54938630910434 32.065 > 7 53 S 0.16145954299720 0.21251929461391 0.20061369089566 32.065 > 8 54 S 0.66145954299720 0.21251929461391 0.20061369089566 32.065 > 8 55 S 0.16145954299720 0.71251929461391 0.20061369089566 32.065 > 8 56 S 0.66145954299720 0.71251929461391 0.20061369089566 32.065 > 8 57 S 0.08854045700280 0.03748070538609 0.70061369089566 32.065 > 9 58 S 0.58854045700280 0.03748070538609 0.70061369089566 32.065 > 9 59 S 0.08854045700280 0.53748070538609 0.70061369089566 32.065 > 9 60 S 0.58854045700280 0.53748070538609 0.70061369089566 32.065 > 9 61 S 0.46251929461391 0.08854045700280 0.29938630910434 32.065 > 10 62 S 0.96251929461391 0.08854045700280 0.29938630910434 32.065 > 10 63 S 0.46251929461391 0.58854045700280 0.29938630910434 32.065 > 10 64 S 0.96251929461391 0.58854045700280 0.29938630910434 32.065 > 10 65 S 0.03748070538609 0.33854045700280 0.95061369089566 32.065 > 11 66 S 0.53748070538609 0.33854045700280 0.95061369089566 32.065 > 11 67 S 0.03748070538609 0.83854045700280 0.95061369089566 32.065 > 11 68 S 0.53748070538609 0.83854045700280 0.95061369089566 32.065 > 11 69 S 0.28748070538609 0.16145954299720 0.79938630910434 32.065 > 12 70 S 0.78748070538609 0.16145954299720 0.79938630910434 32.065 > 12 71 S 0.28748070538609 0.66145954299720 0.79938630910434 32.065 > 12 72 S 0.78748070538609 0.66145954299720 0.79938630910434 32.065 > 12 73 S 0.21251929461391 0.41145954299720 0.45061369089566 32.065 > 13 74 S 0.71251929461391 0.41145954299720 0.45061369089566 32.065 > 13 75 S 0.21251929461391 0.91145954299720 0.45061369089566 32.065 > 13 76 S 0.71251929461391 0.91145954299720 0.45061369089566 32.065 > 13 77 S 0.16145954299720 0.03748070538609 0.04938630910434 32.065 > 14 78 S 0.66145954299720 0.03748070538609 0.04938630910434 32.065 > 14 79 S 0.16145954299720 0.53748070538609 0.04938630910434 32.065 > 14 80 S 0.66145954299720 0.53748070538609 0.04938630910434 32.065 > 14 81 S 0.33854045700280 0.46251929461391 0.04938630910434 32.065 > 7 82 S 0.83854045700280 0.46251929461391 0.04938630910434 32.065 > 7 83 S 0.33854045700280 0.96251929461391 0.04938630910434 32.065 > 7 84 S 0.83854045700280 0.96251929461391 0.04938630910434 32.065 > 7 85 S 0.41145954299720 0.46251929461391 0.70061369089566 32.065 > 8 86 S 0.91145954299720 0.46251929461391 0.70061369089566 32.065 > 8 87 S 0.41145954299720 0.96251929461391 0.70061369089566 32.065 > 8 88 S 0.91145954299720 0.96251929461391 0.70061369089566 32.065 > 8 89 S 0.33854045700280 0.28748070538609 0.20061369089566 32.065 > 9 90 S 0.83854045700280 0.28748070538609 0.20061369089566 32.065 > 9 91 S 0.33854045700280 0.78748070538609 0.20061369089566 32.065 > 9 92 S 0.83854045700280 0.78748070538609 0.20061369089566 32.065 > 9 93 S 0.21251929461391 0.33854045700280 0.79938630910434 32.065 > 10 94 S 0.71251929461391 0.33854045700280 0.79938630910434 32.065 > 10 95 S 0.21251929461391 0.83854045700280 0.79938630910434 32.065 > 10 96 S 0.71251929461391 0.83854045700280 0.79938630910434 32.065 > 10 97 S 0.28748070538609 0.08854045700280 0.45061369089566 32.065 > 11 98 S 0.78748070538609 0.08854045700280 0.45061369089566 32.065 > 11 99 S 0.28748070538609 0.58854045700280 0.45061369089566 32.065 > 11 100 S 0.78748070538609 0.58854045700280 0.45061369089566 32.065 > 11 101 S 0.03748070538609 0.41145954299720 0.29938630910434 32.065 > 12 102 S 0.53748070538609 0.41145954299720 0.29938630910434 32.065 > 12 103 S 0.03748070538609 0.91145954299720 0.29938630910434 32.065 > 12 104 S 0.53748070538609 0.91145954299720 0.29938630910434 32.065 > 12 105 S 0.46251929461391 0.16145954299720 0.95061369089566 32.065 > 13 106 S 0.96251929461391 0.16145954299720 0.95061369089566 32.065 > 13 107 S 0.46251929461391 0.66145954299720 0.95061369089566 32.065 > 13 108 S 0.96251929461391 0.66145954299720 0.95061369089566 32.065 > 13 109 S 0.41145954299720 0.28748070538609 0.54938630910434 32.065 > 14 110 S 0.91145954299720 0.28748070538609 0.54938630910434 32.065 > 14 111 S 0.41145954299720 0.78748070538609 0.54938630910434 32.065 > 14 112 S 0.91145954299720 0.78748070538609 0.54938630910434 32.065 > 14----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 8.3969561 0.0000000 0.0000000 0.0000000 8.3969561 0.0000000 0.0000000 0.0000000 8.4389292-------------------------- Born effective charges -------------------------- 1 Yb 2.4785742 -0.0659992 0.0000000 0.0659992 2.4785742 0.0000000 0.0000000 0.0000000 2.7907685 2 Yb 2.4785742 0.0659992 0.0000000 -0.0659992 2.4785742 0.0000000 0.0000000 0.0000000 2.7907685 3 Nd 3.8890869 0.0000000 0.0000000 0.0000000 4.2367216 0.2050828 0.0000000 0.1368209 3.8136385 4 Nd 4.2367216 0.0000000 -0.2050828 0.0000000 3.8890869 0.0000000 -0.1368209 0.0000000 3.8136385 5 Nd 3.8890869 0.0000000 0.0000000 0.0000000 4.2367216 -0.2050828 0.0000000 -0.1368209 3.8136385 6 Nd 4.2367216 0.0000000 0.2050828 0.0000000 3.8890869 0.0000000 0.1368209 0.0000000 3.8136385 7 S -2.3340102 -0.1590548 -0.1578232 -0.1125137 -2.9681812 -0.2582766 -0.0492032 -0.4003056 -2.6045113 8 S -2.3340102 0.1590548 -0.1578232 0.1125137 -2.9681812 0.2582766 -0.0492032 0.4003056 -2.6045113 9 S -2.3340102 0.1590548 0.1578232 0.1125137 -2.9681812 -0.2582766 0.0492032 -0.4003056 -2.6045113 10 S -2.9681812 -0.1125137 -0.2582766 -0.1590548 -2.3340102 -0.1578232 -0.4003056 -0.0492032 -2.6045113 11 S -2.9681812 0.1125137 -0.2582766 0.1590548 -2.3340102 0.1578232 -0.4003056 0.0492032 -2.6045113 12 S -2.9681812 -0.1125137 0.2582766 -0.1590548 -2.3340102 0.1578232 0.4003056 0.0492032 -2.6045113 13 S -2.9681812 0.1125137 0.2582766 0.1590548 -2.3340102 -0.1578232 0.4003056 -0.0492032 -2.6045113 14 S -2.3340102 -0.1590548 0.1578232 -0.1125137 -2.9681812 0.2582766 0.0492032 0.4003056 -2.6045113----------------------------------------------------------------------------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: 336/336Permutation basis: 8736/8736Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 937Number of blocks in projector: 937Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 390Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 236Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 192Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 119Use standard eigh solver.Tree of FC basis block matrices:- (937, 920), data: False|-- (119, 116), data: True|-- (192, 189), data: True|-- (236, 231), data: True|-- (390, 384), data: True-----Solver_atoms: 1 -- 112 / 112Time (Solver_compr_matrix_reshape): 0.003Solver_block: 100 / 240 - Time: 0.993Solver_block: 200 / 240 - Time: 0.968Solver_block: 240 / 240 - Time: 0.454Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.432--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 336/336Permutation basis: 8736/8736Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 937Number of blocks in projector: 937Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 390Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 236Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 192Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 119Use standard eigh solver.Tree of FC basis block matrices:- (937, 920), data: False|-- (119, 116), data: True|-- (192, 189), data: True|-- (236, 231), data: True|-- (390, 384), data: TrueMax drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 21:36:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 21:36:46]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [2 2 1]Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I-42d (122)------------------------------ primitive cell ------------------------------Lattice vectors: a -4.194822400000000 4.194822400000000 4.208599200000000 b 4.194822400000000 -4.194822400000000 4.208599200000000 c 4.194822400000000 4.194822400000000 -4.208599200000000Atomic positions (fractional): 1 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 2 Yb 0.75000000000000 0.25000000000000 0.50000000000000 173.054 3 Nd 0.87500000000000 0.49752214306579 0.12252214306579 144.242 4 Nd 0.50247785693421 0.62500000000000 0.37747785693421 144.242 5 Nd 0.37500000000000 0.75247785693421 0.87747785693421 144.242 6 Nd 0.24752214306579 0.12500000000000 0.62252214306579 144.242 7 S 0.97442489833216 0.72646722310994 0.60211950323342 32.065 8 S 0.62565228012348 0.52353277689006 0.74795767522222 32.065 9 S 0.77557510166784 0.87769460490126 0.25204232477778 32.065 10 S 0.47646722310994 0.22442489833216 0.10211950323342 32.065 11 S 0.62769460490127 0.02557510166784 0.75204232477778 32.065 12 S 0.12230539509873 0.37434771987652 0.89788049676658 32.065 13 S 0.27353277689006 0.87565228012348 0.24795767522222 32.065 14 S 0.12434771987652 0.37230539509874 0.39788049676658 32.065-------------------------------- supercell ---------------------------------Lattice vectors: a 16.779289599999998 0.000000000000000 0.000000000000000 b 0.000000000000000 16.779289599999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.417198400000000Atomic positions (fractional): 1 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 > 1 2 Yb 0.50000000000000 0.00000000000000 0.00000000000000 173.054 > 1 3 Yb 0.00000000000000 0.50000000000000 0.00000000000000 173.054 > 1 4 Yb 0.50000000000000 0.50000000000000 0.00000000000000 173.054 > 1 5 Yb 0.25000000000000 0.00000000000000 0.75000000000000 173.054 > 5 6 Yb 0.75000000000000 0.00000000000000 0.75000000000000 173.054 > 5 7 Yb 0.25000000000000 0.50000000000000 0.75000000000000 173.054 > 5 8 Yb 0.75000000000000 0.50000000000000 0.75000000000000 173.054 > 5 9 Yb 0.25000000000000 0.25000000000000 0.50000000000000 173.054 > 1 10 Yb 0.75000000000000 0.25000000000000 0.50000000000000 173.054 > 1 11 Yb 0.25000000000000 0.75000000000000 0.50000000000000 173.054 > 1 12 Yb 0.75000000000000 0.75000000000000 0.50000000000000 173.054 > 1 13 Yb 0.00000000000000 0.25000000000000 0.25000000000000 173.054 > 5 14 Yb 0.50000000000000 0.25000000000000 0.25000000000000 173.054 > 5 15 Yb 0.00000000000000 0.75000000000000 0.25000000000000 173.054 > 5 16 Yb 0.50000000000000 0.75000000000000 0.25000000000000 173.054 > 5 17 Nd 0.43626107153290 0.12500000000000 0.62500000000000 144.242 > 17 18 Nd 0.93626107153290 0.12500000000000 0.62500000000000 144.242 > 17 19 Nd 0.43626107153290 0.62500000000000 0.62500000000000 144.242 > 17 20 Nd 0.93626107153290 0.62500000000000 0.62500000000000 144.242 > 17 21 Nd 0.12500000000000 0.06373892846710 0.37500000000000 144.242 > 21 22 Nd 0.62500000000000 0.06373892846710 0.37500000000000 144.242 > 21 23 Nd 0.12500000000000 0.56373892846710 0.37500000000000 144.242 > 21 24 Nd 0.62500000000000 0.56373892846710 0.37500000000000 144.242 > 21 25 Nd 0.31373892846710 0.12500000000000 0.12500000000000 144.242 > 25 26 Nd 0.81373892846710 0.12500000000000 0.12500000000000 144.242 > 25 27 Nd 0.31373892846710 0.62500000000000 0.12500000000000 144.242 > 25 28 Nd 0.81373892846710 0.62500000000000 0.12500000000000 144.242 > 25 29 Nd 0.12500000000000 0.18626107153290 0.87500000000000 144.242 > 29 30 Nd 0.62500000000000 0.18626107153290 0.87500000000000 144.242 > 29 31 Nd 0.12500000000000 0.68626107153290 0.87500000000000 144.242 > 29 32 Nd 0.62500000000000 0.68626107153290 0.87500000000000 144.242 > 29 33 Nd 0.18626107153290 0.37500000000000 0.12500000000000 144.242 > 17 34 Nd 0.68626107153290 0.37500000000000 0.12500000000000 144.242 > 17 35 Nd 0.18626107153290 0.87500000000000 0.12500000000000 144.242 > 17 36 Nd 0.68626107153290 0.87500000000000 0.12500000000000 144.242 > 17 37 Nd 0.37500000000000 0.31373892846710 0.87500000000000 144.242 > 21 38 Nd 0.87500000000000 0.31373892846710 0.87500000000000 144.242 > 21 39 Nd 0.37500000000000 0.81373892846710 0.87500000000000 144.242 > 21 40 Nd 0.87500000000000 0.81373892846710 0.87500000000000 144.242 > 21 41 Nd 0.06373892846710 0.37500000000000 0.62500000000000 144.242 > 25 42 Nd 0.56373892846710 0.37500000000000 0.62500000000000 144.242 > 25 43 Nd 0.06373892846710 0.87500000000000 0.62500000000000 144.242 > 25 44 Nd 0.56373892846710 0.87500000000000 0.62500000000000 144.242 > 25 45 Nd 0.37500000000000 0.43626107153290 0.37500000000000 144.242 > 29 46 Nd 0.87500000000000 0.43626107153290 0.37500000000000 144.242 > 29 47 Nd 0.37500000000000 0.93626107153290 0.37500000000000 144.242 > 29 48 Nd 0.87500000000000 0.93626107153290 0.37500000000000 144.242 > 29 49 S 0.08854045700280 0.21251929461391 0.54938630910434 32.065 > 49 50 S 0.58854045700280 0.21251929461391 0.54938630910434 32.065 > 49 51 S 0.08854045700280 0.71251929461391 0.54938630910434 32.065 > 49 52 S 0.58854045700280 0.71251929461391 0.54938630910434 32.065 > 49 53 S 0.16145954299720 0.21251929461391 0.20061369089566 32.065 > 53 54 S 0.66145954299720 0.21251929461391 0.20061369089566 32.065 > 53 55 S 0.16145954299720 0.71251929461391 0.20061369089566 32.065 > 53 56 S 0.66145954299720 0.71251929461391 0.20061369089566 32.065 > 53 57 S 0.08854045700280 0.03748070538609 0.70061369089566 32.065 > 57 58 S 0.58854045700280 0.03748070538609 0.70061369089566 32.065 > 57 59 S 0.08854045700280 0.53748070538609 0.70061369089566 32.065 > 57 60 S 0.58854045700280 0.53748070538609 0.70061369089566 32.065 > 57 61 S 0.46251929461391 0.08854045700280 0.29938630910434 32.065 > 61 62 S 0.96251929461391 0.08854045700280 0.29938630910434 32.065 > 61 63 S 0.46251929461391 0.58854045700280 0.29938630910434 32.065 > 61 64 S 0.96251929461391 0.58854045700280 0.29938630910434 32.065 > 61 65 S 0.03748070538609 0.33854045700280 0.95061369089566 32.065 > 65 66 S 0.53748070538609 0.33854045700280 0.95061369089566 32.065 > 65 67 S 0.03748070538609 0.83854045700280 0.95061369089566 32.065 > 65 68 S 0.53748070538609 0.83854045700280 0.95061369089566 32.065 > 65 69 S 0.28748070538609 0.16145954299720 0.79938630910434 32.065 > 69 70 S 0.78748070538609 0.16145954299720 0.79938630910434 32.065 > 69 71 S 0.28748070538609 0.66145954299720 0.79938630910434 32.065 > 69 72 S 0.78748070538609 0.66145954299720 0.79938630910434 32.065 > 69 73 S 0.21251929461391 0.41145954299720 0.45061369089566 32.065 > 73 74 S 0.71251929461391 0.41145954299720 0.45061369089566 32.065 > 73 75 S 0.21251929461391 0.91145954299720 0.45061369089566 32.065 > 73 76 S 0.71251929461391 0.91145954299720 0.45061369089566 32.065 > 73 77 S 0.16145954299720 0.03748070538609 0.04938630910434 32.065 > 77 78 S 0.66145954299720 0.03748070538609 0.04938630910434 32.065 > 77 79 S 0.16145954299720 0.53748070538609 0.04938630910434 32.065 > 77 80 S 0.66145954299720 0.53748070538609 0.04938630910434 32.065 > 77 81 S 0.33854045700280 0.46251929461391 0.04938630910434 32.065 > 49 82 S 0.83854045700280 0.46251929461391 0.04938630910434 32.065 > 49 83 S 0.33854045700280 0.96251929461391 0.04938630910434 32.065 > 49 84 S 0.83854045700280 0.96251929461391 0.04938630910434 32.065 > 49 85 S 0.41145954299720 0.46251929461391 0.70061369089566 32.065 > 53 86 S 0.91145954299720 0.46251929461391 0.70061369089566 32.065 > 53 87 S 0.41145954299720 0.96251929461391 0.70061369089566 32.065 > 53 88 S 0.91145954299720 0.96251929461391 0.70061369089566 32.065 > 53 89 S 0.33854045700280 0.28748070538609 0.20061369089566 32.065 > 57 90 S 0.83854045700280 0.28748070538609 0.20061369089566 32.065 > 57 91 S 0.33854045700280 0.78748070538609 0.20061369089566 32.065 > 57 92 S 0.83854045700280 0.78748070538609 0.20061369089566 32.065 > 57 93 S 0.21251929461391 0.33854045700280 0.79938630910434 32.065 > 61 94 S 0.71251929461391 0.33854045700280 0.79938630910434 32.065 > 61 95 S 0.21251929461391 0.83854045700280 0.79938630910434 32.065 > 61 96 S 0.71251929461391 0.83854045700280 0.79938630910434 32.065 > 61 97 S 0.28748070538609 0.08854045700280 0.45061369089566 32.065 > 65 98 S 0.78748070538609 0.08854045700280 0.45061369089566 32.065 > 65 99 S 0.28748070538609 0.58854045700280 0.45061369089566 32.065 > 65 100 S 0.78748070538609 0.58854045700280 0.45061369089566 32.065 > 65 101 S 0.03748070538609 0.41145954299720 0.29938630910434 32.065 > 69 102 S 0.53748070538609 0.41145954299720 0.29938630910434 32.065 > 69 103 S 0.03748070538609 0.91145954299720 0.29938630910434 32.065 > 69 104 S 0.53748070538609 0.91145954299720 0.29938630910434 32.065 > 69 105 S 0.46251929461391 0.16145954299720 0.95061369089566 32.065 > 73 106 S 0.96251929461391 0.16145954299720 0.95061369089566 32.065 > 73 107 S 0.46251929461391 0.66145954299720 0.95061369089566 32.065 > 73 108 S 0.96251929461391 0.66145954299720 0.95061369089566 32.065 > 73 109 S 0.41145954299720 0.28748070538609 0.54938630910434 32.065 > 77 110 S 0.91145954299720 0.28748070538609 0.54938630910434 32.065 > 77 111 S 0.41145954299720 0.78748070538609 0.54938630910434 32.065 > 77 112 S 0.91145954299720 0.78748070538609 0.54938630910434 32.065 > 77----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 8.3969561 0.0000000 0.0000000 0.0000000 8.3969561 0.0000000 0.0000000 0.0000000 8.4389292-------------------------- Born effective charges -------------------------- 1 Yb 2.4785742 -0.0659992 0.0000000 0.0659992 2.4785742 0.0000000 0.0000000 0.0000000 2.7907685 2 Yb 2.4785742 0.0659992 0.0000000 -0.0659992 2.4785742 0.0000000 0.0000000 0.0000000 2.7907685 3 Nd 3.8890869 0.0000000 0.0000000 0.0000000 4.2367216 0.2050828 0.0000000 0.1368209 3.8136385 4 Nd 4.2367216 0.0000000 -0.2050828 0.0000000 3.8890869 0.0000000 -0.1368209 0.0000000 3.8136385 5 Nd 3.8890869 0.0000000 0.0000000 0.0000000 4.2367216 -0.2050828 0.0000000 -0.1368209 3.8136385 6 Nd 4.2367216 0.0000000 0.2050828 0.0000000 3.8890869 0.0000000 0.1368209 0.0000000 3.8136385 7 S -2.3340102 -0.1590548 -0.1578232 -0.1125137 -2.9681812 -0.2582766 -0.0492032 -0.4003056 -2.6045113 8 S -2.3340102 0.1590548 -0.1578232 0.1125137 -2.9681812 0.2582766 -0.0492032 0.4003056 -2.6045113 9 S -2.3340102 0.1590548 0.1578232 0.1125137 -2.9681812 -0.2582766 0.0492032 -0.4003056 -2.6045113 10 S -2.9681812 -0.1125137 -0.2582766 -0.1590548 -2.3340102 -0.1578232 -0.4003056 -0.0492032 -2.6045113 11 S -2.9681812 0.1125137 -0.2582766 0.1590548 -2.3340102 0.1578232 -0.4003056 0.0492032 -2.6045113 12 S -2.9681812 -0.1125137 0.2582766 -0.1590548 -2.3340102 0.1578232 0.4003056 0.0492032 -2.6045113 13 S -2.9681812 0.1125137 0.2582766 0.1590548 -2.3340102 -0.1578232 0.4003056 -0.0492032 -2.6045113 14 S -2.3340102 -0.1590548 0.1578232 -0.1125137 -2.9681812 0.2582766 0.0492032 0.4003056 -2.6045113----------------------------------------------------------------------------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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 49, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency 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 21:36:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 21:36:59]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [2 2 1]Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I-42d (122)------------------------------ primitive cell ------------------------------Lattice vectors: a -4.194822400000000 4.194822400000000 4.208599200000000 b 4.194822400000000 -4.194822400000000 4.208599200000000 c 4.194822400000000 4.194822400000000 -4.208599200000000Atomic positions (fractional): 1 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 2 Yb 0.75000000000000 0.25000000000000 0.50000000000000 173.054 3 Nd 0.87500000000000 0.49752214306579 0.12252214306579 144.242 4 Nd 0.50247785693421 0.62500000000000 0.37747785693421 144.242 5 Nd 0.37500000000000 0.75247785693421 0.87747785693421 144.242 6 Nd 0.24752214306579 0.12500000000000 0.62252214306579 144.242 7 S 0.97442489833216 0.72646722310994 0.60211950323342 32.065 8 S 0.62565228012348 0.52353277689006 0.74795767522222 32.065 9 S 0.77557510166784 0.87769460490126 0.25204232477778 32.065 10 S 0.47646722310994 0.22442489833216 0.10211950323342 32.065 11 S 0.62769460490127 0.02557510166784 0.75204232477778 32.065 12 S 0.12230539509873 0.37434771987652 0.89788049676658 32.065 13 S 0.27353277689006 0.87565228012348 0.24795767522222 32.065 14 S 0.12434771987652 0.37230539509874 0.39788049676658 32.065-------------------------------- supercell ---------------------------------Lattice vectors: a 16.779289599999998 0.000000000000000 0.000000000000000 b 0.000000000000000 16.779289599999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.417198400000000Atomic positions (fractional): 1 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 > 1 2 Yb 0.50000000000000 0.00000000000000 0.00000000000000 173.054 > 1 3 Yb 0.00000000000000 0.50000000000000 0.00000000000000 173.054 > 1 4 Yb 0.50000000000000 0.50000000000000 0.00000000000000 173.054 > 1 5 Yb 0.25000000000000 0.00000000000000 0.75000000000000 173.054 > 5 6 Yb 0.75000000000000 0.00000000000000 0.75000000000000 173.054 > 5 7 Yb 0.25000000000000 0.50000000000000 0.75000000000000 173.054 > 5 8 Yb 0.75000000000000 0.50000000000000 0.75000000000000 173.054 > 5 9 Yb 0.25000000000000 0.25000000000000 0.50000000000000 173.054 > 1 10 Yb 0.75000000000000 0.25000000000000 0.50000000000000 173.054 > 1 11 Yb 0.25000000000000 0.75000000000000 0.50000000000000 173.054 > 1 12 Yb 0.75000000000000 0.75000000000000 0.50000000000000 173.054 > 1 13 Yb 0.00000000000000 0.25000000000000 0.25000000000000 173.054 > 5 14 Yb 0.50000000000000 0.25000000000000 0.25000000000000 173.054 > 5 15 Yb 0.00000000000000 0.75000000000000 0.25000000000000 173.054 > 5 16 Yb 0.50000000000000 0.75000000000000 0.25000000000000 173.054 > 5 17 Nd 0.43626107153290 0.12500000000000 0.62500000000000 144.242 > 17 18 Nd 0.93626107153290 0.12500000000000 0.62500000000000 144.242 > 17 19 Nd 0.43626107153290 0.62500000000000 0.62500000000000 144.242 > 17 20 Nd 0.93626107153290 0.62500000000000 0.62500000000000 144.242 > 17 21 Nd 0.12500000000000 0.06373892846710 0.37500000000000 144.242 > 21 22 Nd 0.62500000000000 0.06373892846710 0.37500000000000 144.242 > 21 23 Nd 0.12500000000000 0.56373892846710 0.37500000000000 144.242 > 21 24 Nd 0.62500000000000 0.56373892846710 0.37500000000000 144.242 > 21 25 Nd 0.31373892846710 0.12500000000000 0.12500000000000 144.242 > 25 26 Nd 0.81373892846710 0.12500000000000 0.12500000000000 144.242 > 25 27 Nd 0.31373892846710 0.62500000000000 0.12500000000000 144.242 > 25 28 Nd 0.81373892846710 0.62500000000000 0.12500000000000 144.242 > 25 29 Nd 0.12500000000000 0.18626107153290 0.87500000000000 144.242 > 29 30 Nd 0.62500000000000 0.18626107153290 0.87500000000000 144.242 > 29 31 Nd 0.12500000000000 0.68626107153290 0.87500000000000 144.242 > 29 32 Nd 0.62500000000000 0.68626107153290 0.87500000000000 144.242 > 29 33 Nd 0.18626107153290 0.37500000000000 0.12500000000000 144.242 > 17 34 Nd 0.68626107153290 0.37500000000000 0.12500000000000 144.242 > 17 35 Nd 0.18626107153290 0.87500000000000 0.12500000000000 144.242 > 17 36 Nd 0.68626107153290 0.87500000000000 0.12500000000000 144.242 > 17 37 Nd 0.37500000000000 0.31373892846710 0.87500000000000 144.242 > 21 38 Nd 0.87500000000000 0.31373892846710 0.87500000000000 144.242 > 21 39 Nd 0.37500000000000 0.81373892846710 0.87500000000000 144.242 > 21 40 Nd 0.87500000000000 0.81373892846710 0.87500000000000 144.242 > 21 41 Nd 0.06373892846710 0.37500000000000 0.62500000000000 144.242 > 25 42 Nd 0.56373892846710 0.37500000000000 0.62500000000000 144.242 > 25 43 Nd 0.06373892846710 0.87500000000000 0.62500000000000 144.242 > 25 44 Nd 0.56373892846710 0.87500000000000 0.62500000000000 144.242 > 25 45 Nd 0.37500000000000 0.43626107153290 0.37500000000000 144.242 > 29 46 Nd 0.87500000000000 0.43626107153290 0.37500000000000 144.242 > 29 47 Nd 0.37500000000000 0.93626107153290 0.37500000000000 144.242 > 29 48 Nd 0.87500000000000 0.93626107153290 0.37500000000000 144.242 > 29 49 S 0.08854045700280 0.21251929461391 0.54938630910434 32.065 > 49 50 S 0.58854045700280 0.21251929461391 0.54938630910434 32.065 > 49 51 S 0.08854045700280 0.71251929461391 0.54938630910434 32.065 > 49 52 S 0.58854045700280 0.71251929461391 0.54938630910434 32.065 > 49 53 S 0.16145954299720 0.21251929461391 0.20061369089566 32.065 > 53 54 S 0.66145954299720 0.21251929461391 0.20061369089566 32.065 > 53 55 S 0.16145954299720 0.71251929461391 0.20061369089566 32.065 > 53 56 S 0.66145954299720 0.71251929461391 0.20061369089566 32.065 > 53 57 S 0.08854045700280 0.03748070538609 0.70061369089566 32.065 > 57 58 S 0.58854045700280 0.03748070538609 0.70061369089566 32.065 > 57 59 S 0.08854045700280 0.53748070538609 0.70061369089566 32.065 > 57 60 S 0.58854045700280 0.53748070538609 0.70061369089566 32.065 > 57 61 S 0.46251929461391 0.08854045700280 0.29938630910434 32.065 > 61 62 S 0.96251929461391 0.08854045700280 0.29938630910434 32.065 > 61 63 S 0.46251929461391 0.58854045700280 0.29938630910434 32.065 > 61 64 S 0.96251929461391 0.58854045700280 0.29938630910434 32.065 > 61 65 S 0.03748070538609 0.33854045700280 0.95061369089566 32.065 > 65 66 S 0.53748070538609 0.33854045700280 0.95061369089566 32.065 > 65 67 S 0.03748070538609 0.83854045700280 0.95061369089566 32.065 > 65 68 S 0.53748070538609 0.83854045700280 0.95061369089566 32.065 > 65 69 S 0.28748070538609 0.16145954299720 0.79938630910434 32.065 > 69 70 S 0.78748070538609 0.16145954299720 0.79938630910434 32.065 > 69 71 S 0.28748070538609 0.66145954299720 0.79938630910434 32.065 > 69 72 S 0.78748070538609 0.66145954299720 0.79938630910434 32.065 > 69 73 S 0.21251929461391 0.41145954299720 0.45061369089566 32.065 > 73 74 S 0.71251929461391 0.41145954299720 0.45061369089566 32.065 > 73 75 S 0.21251929461391 0.91145954299720 0.45061369089566 32.065 > 73 76 S 0.71251929461391 0.91145954299720 0.45061369089566 32.065 > 73 77 S 0.16145954299720 0.03748070538609 0.04938630910434 32.065 > 77 78 S 0.66145954299720 0.03748070538609 0.04938630910434 32.065 > 77 79 S 0.16145954299720 0.53748070538609 0.04938630910434 32.065 > 77 80 S 0.66145954299720 0.53748070538609 0.04938630910434 32.065 > 77 81 S 0.33854045700280 0.46251929461391 0.04938630910434 32.065 > 49 82 S 0.83854045700280 0.46251929461391 0.04938630910434 32.065 > 49 83 S 0.33854045700280 0.96251929461391 0.04938630910434 32.065 > 49 84 S 0.83854045700280 0.96251929461391 0.04938630910434 32.065 > 49 85 S 0.41145954299720 0.46251929461391 0.70061369089566 32.065 > 53 86 S 0.91145954299720 0.46251929461391 0.70061369089566 32.065 > 53 87 S 0.41145954299720 0.96251929461391 0.70061369089566 32.065 > 53 88 S 0.91145954299720 0.96251929461391 0.70061369089566 32.065 > 53 89 S 0.33854045700280 0.28748070538609 0.20061369089566 32.065 > 57 90 S 0.83854045700280 0.28748070538609 0.20061369089566 32.065 > 57 91 S 0.33854045700280 0.78748070538609 0.20061369089566 32.065 > 57 92 S 0.83854045700280 0.78748070538609 0.20061369089566 32.065 > 57 93 S 0.21251929461391 0.33854045700280 0.79938630910434 32.065 > 61 94 S 0.71251929461391 0.33854045700280 0.79938630910434 32.065 > 61 95 S 0.21251929461391 0.83854045700280 0.79938630910434 32.065 > 61 96 S 0.71251929461391 0.83854045700280 0.79938630910434 32.065 > 61 97 S 0.28748070538609 0.08854045700280 0.45061369089566 32.065 > 65 98 S 0.78748070538609 0.08854045700280 0.45061369089566 32.065 > 65 99 S 0.28748070538609 0.58854045700280 0.45061369089566 32.065 > 65 100 S 0.78748070538609 0.58854045700280 0.45061369089566 32.065 > 65 101 S 0.03748070538609 0.41145954299720 0.29938630910434 32.065 > 69 102 S 0.53748070538609 0.41145954299720 0.29938630910434 32.065 > 69 103 S 0.03748070538609 0.91145954299720 0.29938630910434 32.065 > 69 104 S 0.53748070538609 0.91145954299720 0.29938630910434 32.065 > 69 105 S 0.46251929461391 0.16145954299720 0.95061369089566 32.065 > 73 106 S 0.96251929461391 0.16145954299720 0.95061369089566 32.065 > 73 107 S 0.46251929461391 0.66145954299720 0.95061369089566 32.065 > 73 108 S 0.96251929461391 0.66145954299720 0.95061369089566 32.065 > 73 109 S 0.41145954299720 0.28748070538609 0.54938630910434 32.065 > 77 110 S 0.91145954299720 0.28748070538609 0.54938630910434 32.065 > 77 111 S 0.41145954299720 0.78748070538609 0.54938630910434 32.065 > 77 112 S 0.91145954299720 0.78748070538609 0.54938630910434 32.065 > 77----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 8.3969561 0.0000000 0.0000000 0.0000000 8.3969561 0.0000000 0.0000000 0.0000000 8.4389292-------------------------- Born effective charges -------------------------- 1 Yb 2.4785742 -0.0659992 0.0000000 0.0659992 2.4785742 0.0000000 0.0000000 0.0000000 2.7907685 2 Yb 2.4785742 0.0659992 0.0000000 -0.0659992 2.4785742 0.0000000 0.0000000 0.0000000 2.7907685 3 Nd 3.8890869 0.0000000 0.0000000 0.0000000 4.2367216 0.2050828 0.0000000 0.1368209 3.8136385 4 Nd 4.2367216 0.0000000 -0.2050828 0.0000000 3.8890869 0.0000000 -0.1368209 0.0000000 3.8136385 5 Nd 3.8890869 0.0000000 0.0000000 0.0000000 4.2367216 -0.2050828 0.0000000 -0.1368209 3.8136385 6 Nd 4.2367216 0.0000000 0.2050828 0.0000000 3.8890869 0.0000000 0.1368209 0.0000000 3.8136385 7 S -2.3340102 -0.1590548 -0.1578232 -0.1125137 -2.9681812 -0.2582766 -0.0492032 -0.4003056 -2.6045113 8 S -2.3340102 0.1590548 -0.1578232 0.1125137 -2.9681812 0.2582766 -0.0492032 0.4003056 -2.6045113 9 S -2.3340102 0.1590548 0.1578232 0.1125137 -2.9681812 -0.2582766 0.0492032 -0.4003056 -2.6045113 10 S -2.9681812 -0.1125137 -0.2582766 -0.1590548 -2.3340102 -0.1578232 -0.4003056 -0.0492032 -2.6045113 11 S -2.9681812 0.1125137 -0.2582766 0.1590548 -2.3340102 0.1578232 -0.4003056 0.0492032 -2.6045113 12 S -2.9681812 -0.1125137 0.2582766 -0.1590548 -2.3340102 0.1578232 0.4003056 0.0492032 -2.6045113 13 S -2.9681812 0.1125137 0.2582766 0.1590548 -2.3340102 -0.1578232 0.4003056 -0.0492032 -2.6045113 14 S -2.3340102 -0.1590548 0.1578232 -0.1125137 -2.9681812 0.2582766 0.0492032 0.4003056 -2.6045113----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy)Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 8 8 8 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.62, Number of G-points: 321, Lambda: 0.19Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/59) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 59Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.974 ( 0.000 0.000 0.000) 0.000 2.306 ( 0.000 0.000 0.000) 0.000 2.425 ( 0.000 0.000 0.000) 0.000 2.425 ( 0.000 0.000 0.000) 0.000 2.757 ( -0.000 0.000 0.000) 0.000 2.757 ( 0.000 0.000 0.000) 0.000 2.779 ( 0.000 0.000 0.000) 0.000 3.042 ( 0.000 0.000 0.000) 0.000 3.536 ( 0.000 0.000 0.000) 0.000 3.545 ( 0.000 -0.000 0.000) 0.000 3.545 ( 0.000 -0.000 0.000) 0.000 3.700 ( 0.000 0.000 0.000) 0.000 3.986 ( 0.000 0.000 0.000) 0.000 4.208 ( 0.000 0.000 0.000) 0.000 4.208 ( 0.000 -0.000 0.000) 0.000 5.379 ( 0.000 0.000 0.000) 0.000 5.379 ( 0.000 0.000 0.000) 0.000 5.658 ( 0.000 0.000 0.000) 0.000 5.740 ( 0.000 0.000 0.000) 0.000 5.837 ( 0.000 0.000 0.000) 0.000 5.837 ( 0.000 -0.000 0.000) 0.000 5.893 ( 0.000 0.000 0.000) 0.000 6.114 ( -0.000 -0.000 0.000) 0.000 6.114 ( 0.000 -0.000 0.000) 0.000 6.194 ( 0.000 0.000 0.000) 0.000 6.800 ( -0.000 -0.000 0.000) 0.000 6.800 ( -0.000 -0.000 0.000) 0.000 7.051 ( 0.000 0.000 0.000) 0.000 7.279 ( 0.000 0.000 0.000) 0.000 7.422 ( 0.000 0.000 0.000) 0.000 7.422 ( -0.000 0.000 0.000) 0.000 7.445 ( 0.000 0.000 0.000) 0.000 7.946 ( 0.000 0.000 0.000) 0.000 8.180 ( 0.000 0.000 0.000) 0.000 8.398 ( 0.000 0.000 0.000) 0.000 8.595 ( 0.000 0.000 0.000) 0.000 8.943 ( 0.000 -0.000 0.000) 0.000 8.943 ( 0.000 0.000 0.000) 0.000 9.116 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/59) =======================q-point: ( 0.12 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.519 ( -0.000 17.217 17.358) 24.448 0.545 ( -0.000 17.803 17.704) 25.108 0.975 ( -0.000 34.742 28.368) 44.853 1.945 ( 0.000 -0.022 -3.609) 3.609 2.348 ( -0.000 -1.263 2.239) 2.571 2.423 ( 0.000 -0.327 -0.117) 0.347 2.430 ( -0.000 0.526 -0.122) 0.540 2.743 ( 0.000 -2.096 0.406) 2.135 2.755 ( -0.000 -0.901 1.038) 1.374 2.811 ( -0.000 2.904 0.593) 2.964 3.051 ( -0.000 -3.133 3.101) 4.408 3.319 ( 0.000 -11.603 -1.883) 11.755 3.449 ( 0.000 -9.654 -0.016) 9.654 3.670 ( 0.000 7.541 -7.167) 10.404 3.835 ( -0.000 1.507 4.045) 4.316 3.960 ( -0.000 -6.131 6.970) 9.283 4.195 ( 0.000 -2.901 -1.326) 3.189 4.281 ( -0.000 6.839 0.328) 6.847 5.387 ( -0.000 0.212 0.351) 0.410 5.478 ( 0.000 7.063 -4.787) 8.532 5.644 ( 0.000 -2.987 1.100) 3.183 5.774 ( -0.000 0.209 1.474) 1.489 5.837 ( -0.000 0.739 -0.256) 0.782 5.890 ( 0.000 2.105 -2.183) 3.033 5.915 ( 0.000 5.780 -7.700) 9.628 6.053 ( 0.000 0.241 -6.660) 6.665 6.101 ( 0.000 5.871 -7.855) 9.806 6.726 ( -0.000 -7.547 5.906) 9.583 6.808 ( -0.000 -1.408 1.919) 2.380 7.091 ( -0.000 7.320 0.577) 7.343 7.205 ( 0.000 -2.697 -4.206) 4.996 7.424 ( -0.000 -0.787 3.888) 3.967 7.484 ( -0.000 1.025 4.623) 4.735 7.539 ( -0.000 6.826 5.391) 8.698 7.924 ( 0.000 -1.133 -1.510) 1.888 8.195 ( -0.000 -1.381 3.086) 3.381 8.295 ( 0.000 -0.650 -9.817) 9.839 8.575 ( 0.000 -2.612 0.293) 2.629 8.664 ( -0.000 -7.191 12.401) 14.336 8.913 ( 0.000 -2.758 -1.313) 3.054 9.078 ( 0.000 2.419 -5.392) 5.910 9.133 ( 0.000 4.160 -4.795) 6.348======================= Grid point 2 (3/59) =======================q-point: ( 0.25 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.017 ( -0.000 15.803 16.135) 22.585 1.044 ( -0.000 15.470 15.762) 22.085 1.810 ( -0.000 21.377 16.852) 27.221 1.891 ( -0.000 6.369 -1.918) 6.651 2.374 ( -0.000 1.062 -0.229) 1.086 2.401 ( 0.000 -1.609 -0.680) 1.747 2.442 ( -0.000 1.818 0.750) 1.966 2.707 ( 0.000 -4.015 0.641) 4.066 2.774 ( -0.000 -0.224 3.181) 3.189 2.876 ( -0.000 1.069 3.148) 3.325 2.989 ( 0.000 -4.028 -0.900) 4.128 3.215 ( -0.000 -4.907 3.446) 5.996 3.310 ( 0.000 -8.934 1.184) 9.012 3.569 ( 0.000 -3.453 -7.545) 8.298 3.866 ( 0.000 -0.646 -1.397) 1.539 4.021 ( -0.000 0.124 4.045) 4.047 4.129 ( 0.000 -3.935 0.224) 3.942 4.373 ( -0.000 4.720 -0.413) 4.738 5.384 ( 0.000 -0.648 -0.435) 0.780 5.505 ( 0.000 3.908 -3.643) 5.343 5.611 ( 0.000 -2.155 -1.261) 2.497 5.722 ( 0.000 -2.470 -3.056) 3.929 5.804 ( 0.000 2.042 -9.439) 9.657 5.862 ( -0.000 1.824 -0.574) 1.912 5.961 ( 0.000 2.416 -4.831) 5.401 6.025 ( -0.000 5.024 6.411) 8.145 6.118 ( 0.000 7.495 -3.633) 8.329 6.687 ( -0.000 -6.190 2.776) 6.784 6.799 ( 0.000 -2.546 0.765) 2.658 7.093 ( 0.000 -2.819 -5.073) 5.803 7.239 ( -0.000 8.478 2.112) 8.737 7.474 ( -0.000 -1.174 4.601) 4.749 7.582 ( -0.000 2.496 4.330) 4.998 7.757 ( -0.000 7.442 6.669) 9.993 7.887 ( 0.000 2.058 -1.921) 2.816 8.138 ( 0.000 -0.101 -8.539) 8.540 8.226 ( -0.000 -2.552 3.857) 4.625 8.526 ( 0.000 -1.694 -2.440) 2.970 8.718 ( -0.000 -6.691 8.504) 10.821 8.828 ( 0.000 -4.786 -2.056) 5.209 9.034 ( 0.000 0.305 -3.258) 3.272 9.100 ( 0.000 0.290 -3.850) 3.861======================= Grid point 3 (4/59) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.431 ( -0.000 9.839 12.401) 15.830 1.480 ( -0.000 13.864 13.532) 19.373 1.803 ( 0.000 0.825 -5.391) 5.454 2.200 ( 0.000 -2.787 -3.788) 4.703 2.322 ( -0.000 6.402 -2.141) 6.751 2.392 ( -0.000 -2.038 1.396) 2.470 2.561 ( -0.000 5.730 2.880) 6.413 2.633 ( 0.000 -5.297 -0.501) 5.320 2.853 ( -0.000 1.862 2.483) 3.103 2.883 ( -0.000 -0.033 4.721) 4.721 3.113 ( -0.000 1.680 6.841) 7.044 3.189 ( -0.000 -0.413 5.591) 5.606 3.265 ( -0.000 0.418 3.737) 3.761 3.393 ( 0.000 -5.545 -5.804) 8.027 3.813 ( 0.000 -1.842 -1.317) 2.265 3.954 ( 0.000 -5.922 -7.795) 9.789 4.141 ( -0.000 -0.382 4.168) 4.186 4.403 ( 0.000 2.038 -1.955) 2.824 5.360 ( 0.000 -0.844 -0.817) 1.175 5.471 ( 0.000 -1.109 -3.210) 3.396 5.534 ( 0.000 0.190 -4.771) 4.774 5.683 ( 0.000 -1.773 0.413) 1.820 5.729 ( 0.000 3.392 -5.040) 6.075 5.880 ( -0.000 0.867 0.011) 0.867 5.918 ( 0.000 0.587 -2.887) 2.946 6.172 ( -0.000 4.102 0.363) 4.118 6.267 ( -0.000 8.962 7.551) 11.719 6.630 ( 0.000 -4.953 0.798) 5.017 6.770 ( -0.000 -1.922 0.751) 2.063 6.953 ( 0.000 -3.793 -7.061) 8.015 7.383 ( -0.000 5.670 1.989) 6.009 7.529 ( -0.000 -1.263 5.612) 5.752 7.661 ( -0.000 2.683 -0.089) 2.685 7.793 ( 0.000 -1.475 -1.181) 1.890 8.011 ( -0.000 4.608 -1.681) 4.905 8.115 ( -0.000 8.441 2.918) 8.931 8.227 ( -0.000 -1.954 1.432) 2.422 8.464 ( 0.000 -2.648 -1.536) 3.062 8.706 ( -0.000 -6.967 2.771) 7.498 8.734 ( 0.000 -3.804 -0.252) 3.812 8.993 ( 0.000 0.294 -2.470) 2.487 9.040 ( 0.000 -1.338 -2.496) 2.832======================= Grid point 4 (5/59) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.665 ( -0.000 0.000 0.000) 0.000 1.667 ( 0.000 -0.000 -0.000) 0.000 1.831 ( -0.000 0.000 0.000) 0.000 2.005 ( -0.000 -0.000 0.000) 0.000 2.352 ( -0.000 -0.000 0.000) 0.000 2.416 ( -0.000 0.000 0.000) 0.000 2.571 ( -0.000 -0.000 0.000) 0.000 2.620 ( -0.000 0.000 0.000) 0.000 2.865 ( -0.000 0.000 0.000) 0.000 3.033 ( -0.000 0.000 0.000) 0.000 3.035 ( 0.000 -0.000 -0.000) 0.000 3.220 ( -0.000 0.000 0.000) 0.000 3.282 ( -0.000 -0.000 0.000) 0.000 3.571 ( 0.000 -0.000 -0.000) 0.000 3.691 ( -0.000 0.000 0.000) 0.000 3.792 ( -0.000 0.000 0.000) 0.000 4.175 ( -0.000 0.000 0.000) 0.000 4.398 ( -0.000 0.000 0.000) 0.000 5.346 ( -0.000 0.000 0.000) 0.000 5.428 ( -0.000 0.000 0.000) 0.000 5.502 ( -0.000 0.000 0.000) 0.000 5.669 ( -0.000 0.000 0.000) 0.000 5.725 ( -0.000 -0.000 0.000) 0.000 5.887 ( -0.000 0.000 0.000) 0.000 5.900 ( -0.000 0.000 0.000) 0.000 6.208 ( -0.000 0.000 0.000) 0.000 6.445 ( 0.000 -0.000 -0.000) 0.000 6.571 ( -0.000 0.000 0.000) 0.000 6.792 ( 0.000 -0.000 -0.000) 0.000 6.816 ( -0.000 0.000 0.000) 0.000 7.442 ( -0.000 0.000 0.000) 0.000 7.584 ( -0.000 0.000 -0.000) 0.000 7.656 ( -0.000 0.000 0.000) 0.000 7.773 ( -0.000 0.000 0.000) 0.000 8.027 ( -0.000 0.000 0.000) 0.000 8.170 ( -0.000 0.000 0.000) 0.000 8.347 ( -0.000 0.000 0.000) 0.000 8.367 ( 0.000 -0.000 -0.000) 0.000 8.661 ( -0.000 0.000 0.000) 0.000 8.700 ( -0.000 0.000 0.000) 0.000 8.979 ( -0.000 0.000 0.000) 0.000 9.006 ( -0.000 -0.000 0.000) 0.000======================= Grid point 10 (6/59) =======================q-point: ( 0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.874 ( 8.894 8.894 18.696) 22.533 0.951 ( 12.805 12.805 17.300) 25.044 1.580 ( 16.569 16.569 28.556) 36.939 1.875 ( 0.129 0.129 -5.507) 5.510 2.366 ( 0.653 0.653 0.529) 1.064 2.422 ( 0.086 0.086 -0.137) 0.183 2.423 ( 0.082 0.082 -0.933) 0.940 2.734 ( -2.127 -2.127 1.259) 3.261 2.790 ( 0.519 0.519 1.548) 1.713 2.847 ( 1.247 1.247 4.490) 4.824 3.045 ( -5.151 -5.151 -1.080) 7.364 3.260 ( -4.272 -4.272 2.377) 6.492 3.382 ( -5.694 -5.694 -1.801) 8.251 3.579 ( 1.157 1.157 -7.387) 7.566 3.865 ( -0.688 -0.688 0.047) 0.974 4.025 ( -2.622 -2.622 5.283) 6.454 4.183 ( -0.435 -0.435 -1.635) 1.747 4.314 ( 3.589 3.589 0.486) 5.098 5.422 ( 1.062 1.062 1.510) 2.129 5.431 ( 1.183 1.183 -2.646) 3.130 5.658 ( -1.384 -1.384 0.534) 2.029 5.716 ( -1.260 -1.260 -7.768) 7.970 5.791 ( 0.428 0.428 -6.445) 6.473 5.872 ( 0.662 0.662 -1.468) 1.741 5.914 ( 2.969 2.969 3.787) 5.654 6.001 ( 2.300 2.300 -4.371) 5.448 6.050 ( 4.738 4.738 -0.447) 6.716 6.757 ( -3.744 -3.744 2.398) 5.812 6.801 ( -2.754 -2.754 1.108) 4.049 7.120 ( -0.609 -0.609 -6.007) 6.069 7.160 ( 5.134 5.134 2.835) 7.794 7.499 ( -0.366 -0.366 4.082) 4.115 7.565 ( 1.204 1.204 7.161) 7.361 7.678 ( 4.635 4.635 6.480) 9.217 7.890 ( -0.564 -0.564 -2.150) 2.293 8.118 ( 2.366 2.366 -13.369) 13.782 8.246 ( -0.985 -0.985 4.338) 4.556 8.540 ( -1.321 -1.321 -2.303) 2.966 8.788 ( -4.715 -4.715 8.398) 10.723 8.848 ( -3.617 -3.617 -1.609) 5.362 9.035 ( 2.183 2.183 -4.674) 5.602 9.095 ( 0.025 0.025 -2.046) 2.046======================= Grid point 11 (7/59) =======================q-point: ( 0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.284 ( 3.790 10.099 16.267) 19.518 1.381 ( 9.594 11.579 15.402) 21.525 1.796 ( 0.353 0.487 -5.317) 5.351 2.110 ( 3.721 11.091 9.080) 14.809 2.341 ( 1.891 -2.289 -4.065) 5.034 2.403 ( -0.878 0.155 -1.097) 1.414 2.487 ( 2.890 5.610 4.267) 7.618 2.711 ( -1.092 -4.516 1.455) 4.869 2.809 ( -2.706 -1.182 1.574) 3.346 2.934 ( 1.283 -2.055 -0.333) 2.446 3.031 ( 1.832 6.358 12.470) 14.116 3.222 ( -2.926 -5.501 -0.451) 6.247 3.280 ( -5.127 -4.138 -0.693) 6.625 3.480 ( 2.008 -2.860 -3.833) 5.187 3.811 ( -4.120 -2.892 -2.612) 5.671 4.031 ( 0.641 -2.927 -1.451) 3.330 4.146 ( 0.487 0.417 -1.503) 1.634 4.364 ( 0.351 2.451 -0.545) 2.535 5.390 ( 0.595 -1.632 -0.975) 1.992 5.466 ( -0.638 0.826 0.161) 1.056 5.561 ( 1.657 -2.540 -5.402) 6.195 5.643 ( -2.608 2.854 -5.343) 6.595 5.730 ( 0.010 -1.471 0.656) 1.611 5.868 ( 0.049 1.051 -0.654) 1.238 5.952 ( 4.894 -0.509 -0.490) 4.945 6.061 ( -2.223 6.341 1.386) 6.861 6.195 ( 4.609 6.511 7.403) 10.883 6.705 ( -0.626 -4.919 0.324) 4.969 6.775 ( -3.375 -2.029 0.198) 3.944 7.002 ( -0.283 -2.600 -7.046) 7.516 7.305 ( 3.290 6.890 3.715) 8.491 7.551 ( 0.630 -0.469 3.946) 4.024 7.644 ( 2.966 1.892 -0.980) 3.652 7.823 ( 0.948 1.284 -1.464) 2.166 7.895 ( 1.316 6.699 3.945) 7.885 8.028 ( 1.128 4.504 -3.861) 6.038 8.281 ( 0.240 -2.705 3.179) 4.181 8.475 ( -1.569 -1.416 -2.858) 3.555 8.764 ( -3.425 -4.587 -1.186) 5.846 8.800 ( -2.397 -5.485 3.547) 6.958 8.994 ( 0.777 0.001 -3.053) 3.150 9.053 ( -0.803 -0.919 -2.358) 2.655======================= Grid point 12 (8/59) =======================q-point: ( 0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.618 ( 1.430 5.499 11.304) 12.651 1.691 ( 2.615 1.316 0.646) 2.998 1.779 ( 4.712 7.143 6.892) 10.988 2.117 ( 1.283 -7.534 -6.638) 10.123 2.298 ( 0.566 4.424 -2.598) 5.161 2.404 ( -1.213 1.029 0.549) 1.683 2.592 ( 0.280 0.177 0.111) 0.349 2.653 ( 3.257 -2.526 1.148) 4.279 2.823 ( -3.599 1.038 -0.028) 3.746 2.980 ( 0.283 2.991 3.258) 4.432 3.088 ( -0.597 -2.971 -4.640) 5.542 3.186 ( -5.908 -2.305 -2.189) 6.709 3.364 ( 3.542 -5.483 -1.447) 6.686 3.467 ( 4.741 10.922 16.452) 20.309 3.742 ( -5.710 -0.682 -3.106) 6.536 3.856 ( 3.390 -9.599 -7.578) 12.691 4.149 ( -1.182 2.569 -2.698) 3.908 4.381 ( -1.030 0.773 0.387) 1.344 5.360 ( -0.386 -1.407 0.424) 1.519 5.446 ( 0.429 -1.832 0.082) 1.884 5.506 ( 1.047 -0.238 0.360) 1.132 5.631 ( -0.740 2.964 -2.394) 3.881 5.744 ( -0.672 -1.394 3.335) 3.677 5.879 ( -0.829 0.034 1.120) 1.394 5.943 ( 4.594 -0.823 0.723) 4.723 6.157 ( -2.363 3.575 1.108) 4.427 6.410 ( 2.737 5.329 7.104) 9.293 6.628 ( 0.681 -4.500 -1.787) 4.890 6.770 ( -2.355 0.419 2.304) 3.321 6.840 ( -1.031 -3.726 -7.090) 8.076 7.443 ( 4.041 4.208 2.390) 6.305 7.576 ( 0.754 0.760 -3.244) 3.416 7.635 ( 0.746 2.725 -1.190) 3.065 7.796 ( 1.777 0.070 -0.934) 2.009 8.014 ( 1.890 3.386 1.255) 4.076 8.154 ( -0.893 7.016 2.951) 7.664 8.246 ( 2.230 -1.095 -1.059) 2.701 8.437 ( -1.442 -0.910 -1.070) 2.013 8.677 ( -3.197 -4.870 -0.496) 5.847 8.737 ( -1.642 -5.695 -0.085) 5.927 8.960 ( 0.600 1.203 -1.763) 2.217 9.015 ( -1.501 -1.299 -0.074) 1.986======================= Grid point 13 (9/59) =======================q-point: (-0.50 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.573 ( 2.084 -6.975 -7.094) 10.164 1.715 ( 4.368 -7.982 -4.426) 10.119 1.839 ( 2.346 -4.284 2.015) 5.283 2.118 ( 2.215 7.195 8.579) 11.414 2.333 ( -0.247 4.640 -1.509) 4.886 2.415 ( -1.234 -2.862 0.834) 3.227 2.563 ( -0.500 0.436 -0.685) 0.954 2.656 ( 3.618 -1.192 0.529) 3.846 2.816 ( -3.208 -0.012 -2.765) 4.235 2.944 ( -0.580 -1.367 -4.819) 5.042 3.088 ( 2.242 1.520 -1.204) 2.964 3.136 ( -3.856 1.323 -4.180) 5.839 3.310 ( 0.946 3.173 0.302) 3.325 3.449 ( 2.381 -14.884 -10.232) 18.218 3.748 ( -5.005 1.668 -0.329) 5.286 3.871 ( 3.015 7.618 10.511) 13.327 4.130 ( 0.264 2.082 -4.080) 4.588 4.404 ( -2.078 -0.041 1.444) 2.531 5.365 ( 0.283 -0.387 1.920) 1.979 5.462 ( 0.955 0.220 3.424) 3.561 5.537 ( -0.008 -0.413 4.516) 4.535 5.651 ( -0.306 1.737 0.205) 1.776 5.773 ( -0.930 -2.625 4.538) 5.324 5.902 ( -0.757 -1.415 2.976) 3.381 5.952 ( 4.141 -0.552 2.204) 4.723 6.186 ( -2.822 -1.308 -0.005) 3.110 6.428 ( 3.148 -7.875 -3.407) 9.139 6.578 ( 1.649 3.154 -1.013) 3.700 6.736 ( -1.934 0.115 -2.698) 3.322 6.885 ( -1.406 4.301 7.063) 8.388 7.457 ( 2.667 -1.689 -2.664) 4.130 7.524 ( 2.266 1.561 -5.234) 5.913 7.670 ( -0.366 1.159 0.804) 1.458 7.813 ( 3.252 1.192 1.040) 3.616 8.039 ( 0.911 -0.814 -0.669) 1.393 8.154 ( -0.980 -1.218 -0.902) 1.805 8.324 ( 0.789 -6.303 -3.092) 7.065 8.365 ( 0.131 7.459 -1.358) 7.583 8.637 ( -3.221 0.250 0.094) 3.232 8.678 ( -1.763 -0.116 -1.000) 2.030 8.980 ( 0.259 1.964 0.777) 2.128 9.026 ( -1.118 -0.116 3.254) 3.443======================= Grid point 14 (10/59) =======================q-point: (-0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.275 ( 4.123 -14.767 -10.160) 18.393 1.388 ( 10.903 -15.126 -10.455) 21.377 1.880 ( 0.558 -0.692 4.107) 4.202 2.201 ( 2.459 -11.910 -3.591) 12.680 2.369 ( -0.111 1.550 1.039) 1.870 2.400 ( 1.439 0.259 2.486) 2.884 2.511 ( 1.416 -5.923 -5.476) 8.190 2.647 ( 1.122 2.245 0.476) 2.554 2.759 ( -2.593 0.433 -3.041) 4.019 2.864 ( 2.864 0.634 -4.322) 5.224 2.998 ( -1.606 -2.390 -4.866) 5.654 3.131 ( -1.243 5.508 -2.474) 6.165 3.201 ( -1.383 -1.762 -2.986) 3.733 3.449 ( -3.355 8.174 2.912) 9.303 3.810 ( -3.855 3.805 2.507) 5.969 4.014 ( -0.755 0.785 -0.336) 1.139 4.118 ( 4.423 2.347 -0.954) 5.098 4.407 ( -2.152 -1.501 0.270) 2.638 5.395 ( 1.764 0.299 1.735) 2.492 5.518 ( -0.654 -0.070 2.779) 2.856 5.613 ( -0.503 -0.931 5.015) 5.125 5.690 ( 0.539 1.123 3.178) 3.413 5.819 ( -1.363 -1.679 6.338) 6.697 5.913 ( 0.546 -2.602 2.922) 3.951 6.000 ( 2.252 -0.991 4.990) 5.564 6.103 ( -0.350 -5.145 -3.531) 6.250 6.272 ( 4.355 -8.625 1.715) 9.813 6.609 ( 0.927 4.707 -2.851) 5.581 6.733 ( -2.963 2.175 -1.216) 3.871 7.046 ( 0.006 3.830 5.254) 6.502 7.361 ( 0.978 -5.918 -2.385) 6.455 7.467 ( 1.697 1.320 -4.012) 4.552 7.661 ( 3.460 -2.918 -1.951) 4.929 7.816 ( 3.710 0.492 -2.257) 4.371 8.004 ( -1.528 -10.564 -1.388) 10.764 8.085 ( -2.986 2.072 1.342) 3.875 8.200 ( 1.511 0.266 -3.449) 3.775 8.457 ( -0.419 8.312 -4.793) 9.604 8.647 ( -1.204 0.794 -0.486) 1.522 8.713 ( -4.636 4.886 0.357) 6.745 9.035 ( 1.317 1.835 2.677) 3.503 9.096 ( -0.796 0.302 5.056) 5.127======================= Grid point 15 (11/59) =======================q-point: (-0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.876 ( 8.970 -18.408 -8.828) 22.299 0.991 ( 17.079 -17.693 -9.016) 26.192 1.640 ( 13.572 -33.354 -14.108) 38.674 1.949 ( -0.168 -1.221 3.214) 3.443 2.353 ( 0.548 -1.172 -2.191) 2.545 2.421 ( 0.573 0.167 0.162) 0.619 2.439 ( -0.001 -0.625 0.435) 0.761 2.690 ( -1.193 2.334 -0.255) 2.633 2.752 ( 1.412 2.902 -1.387) 3.513 2.845 ( -2.049 -2.306 -0.148) 3.088 2.975 ( -1.623 3.461 -0.432) 3.847 3.152 ( -2.659 4.829 -1.954) 5.849 3.256 ( -4.109 9.798 -1.622) 10.748 3.623 ( -6.090 8.168 3.887) 10.905 3.877 ( -0.428 -0.783 1.191) 1.489 3.954 ( 1.609 -3.434 -3.499) 5.160 4.150 ( 2.328 3.970 -0.671) 4.651 4.365 ( -0.810 -3.720 -0.520) 3.842 5.412 ( 2.207 -0.182 0.148) 2.220 5.530 ( -2.388 -2.754 2.048) 4.181 5.643 ( 1.974 0.023 1.830) 2.692 5.778 ( 0.421 1.540 3.754) 4.079 5.850 ( 0.354 -2.316 -0.560) 2.409 5.913 ( -1.191 -2.423 0.849) 2.830 5.997 ( 0.956 -3.433 5.022) 6.158 6.100 ( 5.023 -0.549 6.172) 7.976 6.214 ( 2.220 -7.672 6.355) 10.207 6.630 ( 0.328 4.956 -4.556) 6.740 6.741 ( -4.663 2.031 -2.013) 5.470 7.148 ( 0.286 3.073 1.870) 3.608 7.232 ( 1.792 -7.300 -0.703) 7.550 7.452 ( 2.251 0.711 -0.682) 2.458 7.541 ( 3.426 -5.721 -3.630) 7.592 7.696 ( 3.450 -8.466 -4.536) 10.205 7.906 ( -0.678 -0.415 1.107) 1.363 8.167 ( 0.052 1.793 -2.930) 3.435 8.207 ( -3.988 6.039 3.294) 7.952 8.460 ( -1.828 7.433 -10.283) 12.819 8.653 ( 0.154 -1.119 1.636) 1.988 8.800 ( -5.810 5.014 0.626) 7.700 9.103 ( 2.535 1.808 2.119) 3.766 9.170 ( -0.776 -1.115 5.749) 5.907======================= Grid point 16 (12/59) =======================q-point: (-0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 90Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.521 ( 17.059 -17.059 0.000) 24.125 0.634 ( 20.610 -20.610 0.000) 29.147 0.970 ( 31.646 -31.646 0.000) 44.755 1.972 ( -0.133 0.133 -0.000) 0.188 2.317 ( 0.751 -0.751 0.000) 1.062 2.425 ( -0.061 0.061 -0.000) 0.086 2.433 ( 0.423 -0.423 0.000) 0.598 2.717 ( -1.870 1.870 -0.000) 2.644 2.771 ( 0.643 -0.643 0.000) 0.910 2.808 ( 0.729 -0.729 0.000) 1.031 3.010 ( -1.964 1.964 -0.000) 2.778 3.254 ( -8.469 8.469 -0.000) 11.976 3.379 ( -7.586 7.586 -0.000) 10.729 3.779 ( -1.506 1.506 -0.000) 2.130 3.826 ( 4.561 -4.561 0.000) 6.451 3.844 ( 0.242 -0.242 0.000) 0.342 4.206 ( -2.215 2.215 -0.000) 3.133 4.300 ( 3.377 -3.377 0.000) 4.776 5.400 ( 1.183 -1.183 0.000) 1.673 5.519 ( 0.428 -0.428 0.000) 0.606 5.668 ( 0.391 -0.391 0.000) 0.553 5.783 ( 2.691 -2.691 0.000) 3.806 5.827 ( -0.625 0.625 -0.000) 0.884 5.899 ( 0.381 -0.381 0.000) 0.539 6.025 ( 0.711 -0.711 0.000) 1.006 6.145 ( 1.975 -1.975 0.000) 2.793 6.217 ( 1.956 -1.956 0.000) 2.767 6.621 ( -1.500 1.500 -0.000) 2.121 6.757 ( -2.839 2.839 -0.000) 4.015 7.131 ( 4.602 -4.602 0.000) 6.508 7.210 ( -2.825 2.825 -0.000) 3.995 7.427 ( 3.920 -3.920 0.000) 5.544 7.454 ( 1.644 -1.644 0.000) 2.325 7.547 ( 5.298 -5.298 0.000) 7.492 7.927 ( -1.020 1.020 -0.000) 1.442 8.164 ( -0.941 0.941 -0.000) 1.331 8.327 ( -4.884 4.884 -0.000) 6.907 8.427 ( -3.245 3.245 -0.000) 4.589 8.649 ( 1.703 -1.703 0.000) 2.409 8.873 ( -4.276 4.276 -0.000) 6.047 9.130 ( 0.571 -0.571 0.000) 0.808 9.225 ( -0.288 0.288 -0.000) 0.407======================= Grid point 19 (13/59) =======================q-point: ( 0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.580 ( 4.902 4.902 13.446) 15.128 1.702 ( 3.090 3.090 3.715) 5.735 1.769 ( 6.293 6.293 5.643) 10.538 2.166 ( 0.134 0.134 -3.129) 3.135 2.324 ( -1.715 -1.715 -4.144) 4.802 2.343 ( 1.591 1.591 -1.138) 2.521 2.595 ( 2.944 2.944 0.872) 4.253 2.744 ( -1.914 -1.914 -2.196) 3.486 2.745 ( -0.483 -0.483 4.279) 4.334 2.954 ( 0.159 0.159 0.631) 0.670 3.119 ( -3.743 -3.743 -4.447) 6.913 3.140 ( -2.442 -2.442 -3.377) 4.830 3.407 ( 7.976 7.976 18.300) 21.497 3.482 ( -0.784 -0.784 -0.144) 1.118 3.672 ( -5.138 -5.138 -4.729) 8.669 4.005 ( -0.921 -0.921 -4.426) 4.614 4.078 ( 0.071 0.071 -5.713) 5.713 4.364 ( -0.347 -0.347 0.272) 0.561 5.366 ( -1.006 -1.006 -0.561) 1.529 5.464 ( -2.217 -2.217 1.915) 3.673 5.564 ( 0.555 0.555 -0.937) 1.222 5.564 ( 2.808 2.808 -1.073) 4.113 5.743 ( -1.821 -1.821 2.837) 3.832 5.872 ( -0.335 -0.335 1.764) 1.826 6.018 ( 1.674 1.674 0.366) 2.395 6.079 ( 1.566 1.566 2.777) 3.552 6.390 ( 4.798 4.798 8.445) 10.833 6.681 ( -1.777 -1.777 -0.892) 2.667 6.735 ( -1.931 -1.931 0.670) 2.812 6.866 ( -2.973 -2.973 -7.918) 8.965 7.437 ( 5.587 5.587 4.200) 8.948 7.601 ( 3.578 3.578 -9.049) 10.367 7.603 ( 1.047 1.047 1.233) 1.927 7.804 ( -0.009 -0.009 -1.566) 1.566 7.999 ( 5.073 5.073 2.598) 7.630 8.076 ( 3.687 3.687 3.321) 6.181 8.323 ( -0.337 -0.337 1.632) 1.700 8.391 ( -2.023 -2.023 -3.781) 4.742 8.695 ( -4.445 -4.445 -0.036) 6.287 8.770 ( -3.977 -3.977 -0.647) 5.662 8.972 ( -0.457 -0.457 -0.473) 0.801 9.000 ( -1.193 -1.193 -1.939) 2.570======================= Grid point 20 (14/59) =======================q-point: ( 0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.675 ( 1.850 -2.020 -2.350) 3.609 1.778 ( 0.310 0.011 6.128) 6.136 2.003 ( 7.799 -0.566 3.562) 8.592 2.093 ( 3.184 1.385 1.970) 3.992 2.254 ( -1.264 2.735 -2.722) 4.060 2.380 ( -1.487 2.813 0.055) 3.182 2.584 ( 0.065 -2.577 -1.255) 2.867 2.701 ( 0.015 1.159 -2.691) 2.930 2.795 ( 1.749 -1.199 1.094) 2.386 2.913 ( -5.183 -1.271 -2.822) 6.037 3.053 ( -0.510 0.372 -4.119) 4.167 3.098 ( 0.821 4.434 -0.998) 4.618 3.383 ( 3.584 -7.509 -3.158) 8.899 3.567 ( -8.276 0.912 -3.058) 8.870 3.736 ( 4.554 -3.269 -0.021) 5.606 3.850 ( 3.997 -0.542 2.640) 4.821 4.058 ( -3.282 4.742 -2.438) 6.261 4.365 ( -1.901 0.029 0.135) 1.906 5.365 ( -0.523 -0.211 1.828) 1.913 5.480 ( -0.843 -1.419 3.999) 4.326 5.571 ( 3.550 -0.518 3.051) 4.709 5.622 ( 0.163 2.287 1.651) 2.825 5.770 ( -2.360 -0.917 3.629) 4.425 5.902 ( -2.193 -2.102 4.415) 5.359 6.032 ( 3.724 -0.717 1.654) 4.138 6.147 ( -1.984 0.786 2.434) 3.237 6.534 ( 3.375 1.746 1.634) 4.136 6.623 ( 3.129 -5.093 -1.054) 6.070 6.711 ( -2.989 -1.097 -3.712) 4.890 6.786 ( -2.951 3.697 4.069) 6.240 7.504 ( 3.787 2.675 -7.185) 8.551 7.563 ( 5.351 0.463 -0.096) 5.372 7.633 ( 0.440 4.022 0.106) 4.047 7.802 ( -0.612 1.551 0.835) 1.865 8.076 ( 5.740 3.418 -1.863) 6.935 8.182 ( 0.862 3.596 0.386) 3.718 8.254 ( 3.234 -1.542 -3.559) 5.051 8.378 ( -3.629 2.218 -1.981) 4.692 8.617 ( -4.165 -6.409 -0.254) 7.647 8.684 ( -3.789 -4.112 -1.269) 5.734 8.967 ( 0.832 0.216 1.379) 1.625 8.997 ( -2.105 0.541 2.037) 2.979======================= Grid point 21 (15/59) =======================q-point: (-0.50 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 260Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.540 ( 5.436 -9.912 -4.655) 12.226 1.724 ( 5.798 -8.414 -4.373) 11.114 1.927 ( 4.546 -3.692 2.106) 6.223 2.261 ( 2.174 3.280 5.156) 6.486 2.316 ( -1.200 4.872 1.089) 5.134 2.408 ( -1.404 -0.130 1.235) 1.874 2.530 ( -0.640 -0.387 -2.511) 2.621 2.656 ( -2.047 1.232 -4.705) 5.277 2.783 ( 3.239 -1.620 0.574) 3.667 2.880 ( -1.730 0.871 -1.642) 2.539 2.989 ( -1.504 1.289 -6.511) 6.805 3.124 ( 6.466 -2.257 -3.700) 7.784 3.276 ( -3.290 3.964 -3.691) 6.338 3.382 ( 3.030 -16.731 -3.437) 17.347 3.651 ( -6.626 5.645 0.127) 8.705 3.958 ( -3.862 3.826 -0.714) 5.483 4.143 ( 4.068 3.605 2.484) 5.976 4.364 ( -3.328 0.455 -0.745) 3.440 5.406 ( 0.714 0.865 2.378) 2.630 5.515 ( -0.490 -0.279 1.407) 1.516 5.626 ( 1.386 -1.128 5.700) 5.973 5.691 ( 0.636 0.719 4.504) 4.606 5.816 ( -1.749 -0.897 4.527) 4.936 5.930 ( -3.270 -2.944 3.923) 5.895 6.060 ( 3.341 -0.654 3.228) 4.691 6.160 ( -0.287 -2.914 2.330) 3.742 6.473 ( 4.890 -6.757 0.163) 8.342 6.574 ( 1.366 2.425 -3.432) 4.419 6.686 ( 0.258 -0.288 -0.318) 0.500 6.959 ( -2.846 5.640 6.825) 9.301 7.431 ( 3.186 0.069 -4.806) 5.766 7.497 ( 0.953 -2.097 -4.030) 4.642 7.717 ( 4.613 3.111 1.466) 5.754 7.864 ( 0.796 2.822 1.087) 3.127 8.024 ( 3.136 -2.029 -4.283) 5.683 8.113 ( -0.296 -4.649 -3.280) 5.697 8.286 ( 1.077 5.401 -5.887) 8.062 8.318 ( 0.338 -1.470 -3.519) 3.829 8.553 ( -6.319 1.866 -1.399) 6.736 8.642 ( -3.639 -1.740 1.222) 4.214 9.023 ( 1.176 1.854 3.410) 4.056 9.065 ( -1.530 1.248 4.651) 5.053======================= Grid point 22 (16/59) =======================q-point: (-0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.274 ( 9.963 -14.942 -4.547) 18.526 1.478 ( 14.484 -13.977 -4.402) 20.604 1.943 ( 1.682 -0.025 2.210) 2.778 2.230 ( 7.453 -14.218 -1.600) 16.132 2.371 ( 0.264 0.878 -0.323) 0.972 2.443 ( -0.262 0.028 0.032) 0.266 2.449 ( 0.510 -1.604 -3.088) 3.517 2.659 ( -2.617 5.198 -1.068) 5.917 2.725 ( 4.396 -6.534 -0.026) 7.875 2.843 ( 1.571 -0.971 -2.888) 3.428 2.907 ( -3.106 2.252 -2.018) 4.335 3.078 ( -1.152 5.386 -2.179) 5.923 3.168 ( 1.727 -6.721 -1.292) 7.058 3.371 ( -8.449 8.729 -0.198) 12.150 3.783 ( -4.919 7.078 2.476) 8.968 3.979 ( -2.571 1.394 -1.103) 3.125 4.177 ( 4.005 -0.061 -0.738) 4.073 4.358 ( -2.954 0.132 -0.709) 3.040 5.441 ( 1.376 0.259 0.577) 1.515 5.518 ( -1.577 0.064 0.010) 1.579 5.679 ( 0.641 -2.256 4.225) 4.833 5.765 ( 0.513 0.826 3.720) 3.845 5.870 ( -0.360 -0.214 2.184) 2.224 5.923 ( -2.057 -1.850 0.339) 2.787 6.070 ( 1.798 -4.059 3.813) 5.852 6.197 ( 5.059 -1.224 6.139) 8.049 6.397 ( 5.237 -7.760 3.818) 10.110 6.573 ( 0.293 4.793 -3.596) 5.999 6.659 ( -2.074 -1.042 -2.309) 3.274 7.107 ( -0.454 3.286 3.347) 4.712 7.355 ( 2.732 -3.961 -1.496) 5.039 7.443 ( -0.388 1.216 -1.424) 1.912 7.719 ( 7.973 -4.279 -1.819) 9.229 7.841 ( 4.827 -1.842 -2.698) 5.829 7.951 ( -1.963 -7.453 -1.718) 7.897 8.044 ( -4.744 4.884 0.988) 6.880 8.188 ( 3.101 -3.093 -2.175) 4.890 8.316 ( -1.826 8.156 -8.884) 12.197 8.610 ( -7.567 6.136 -0.204) 9.744 8.654 ( -2.136 -0.085 1.704) 2.734 9.102 ( 1.564 2.137 2.402) 3.575 9.151 ( -1.644 0.807 4.403) 4.768======================= Grid point 23 (17/59) =======================q-point: (-0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 95Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.004 ( 15.175 -15.175 0.000) 21.461 1.208 ( 17.475 -17.475 0.000) 24.713 1.845 ( 25.756 -25.756 0.000) 36.424 1.970 ( 0.029 -0.029 0.000) 0.041 2.347 ( 1.126 -1.126 0.000) 1.592 2.427 ( 0.016 -0.016 0.000) 0.023 2.446 ( 0.467 -0.467 0.000) 0.660 2.676 ( 0.191 -0.191 0.000) 0.270 2.737 ( -3.964 3.964 -0.000) 5.605 2.818 ( 0.094 -0.094 0.000) 0.133 2.941 ( -2.762 2.762 -0.000) 3.907 3.107 ( -0.012 0.012 -0.000) 0.018 3.160 ( -6.567 6.567 -0.000) 9.287 3.516 ( -10.039 10.039 -0.000) 14.197 3.877 ( -2.253 2.253 -0.000) 3.186 3.968 ( 1.843 -1.843 0.000) 2.606 4.162 ( 0.420 -0.420 0.000) 0.594 4.351 ( -0.053 0.053 -0.000) 0.074 5.435 ( 0.981 -0.981 0.000) 1.387 5.524 ( -0.419 0.419 -0.000) 0.592 5.687 ( 1.160 -1.160 0.000) 1.640 5.807 ( -0.573 0.573 -0.000) 0.811 5.857 ( 1.593 -1.593 0.000) 2.253 5.912 ( 0.324 -0.324 0.000) 0.458 6.063 ( 2.085 -2.085 0.000) 2.949 6.224 ( 3.217 -3.217 0.000) 4.550 6.335 ( 5.849 -5.849 0.000) 8.272 6.595 ( 0.130 -0.130 0.000) 0.184 6.639 ( -4.796 4.796 -0.000) 6.783 7.156 ( -0.873 0.873 -0.000) 1.234 7.279 ( 4.724 -4.724 0.000) 6.681 7.465 ( -1.288 1.288 -0.000) 1.822 7.598 ( 7.359 -7.359 0.000) 10.408 7.735 ( 6.752 -6.752 0.000) 9.549 7.903 ( -0.367 0.367 -0.000) 0.519 8.146 ( 0.499 -0.499 0.000) 0.705 8.147 ( -6.450 6.450 -0.000) 9.121 8.325 ( -3.876 3.876 -0.000) 5.481 8.672 ( -0.211 0.211 -0.000) 0.299 8.707 ( -6.684 6.684 -0.000) 9.452 9.138 ( -0.037 0.037 -0.000) 0.053 9.205 ( -1.128 1.128 -0.000) 1.595======================= Grid point 28 (18/59) =======================q-point: (-0.62 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.680 ( 0.212 0.212 -0.393) 0.494 1.777 ( -2.896 -2.896 -1.632) 4.409 2.124 ( 2.236 2.236 1.001) 3.316 2.154 ( 0.917 0.917 -1.238) 1.793 2.271 ( 3.084 3.084 6.592) 7.904 2.382 ( 0.853 0.853 0.713) 1.401 2.553 ( -1.322 -1.322 -1.942) 2.696 2.606 ( -1.259 -1.259 -5.972) 6.232 2.820 ( -0.825 -0.825 -0.958) 1.510 2.843 ( -0.130 -0.130 0.027) 0.186 3.017 ( 3.091 3.091 -5.250) 6.832 3.074 ( 0.718 0.718 -3.090) 3.253 3.397 ( -2.035 -2.035 -1.348) 3.178 3.423 ( 1.177 1.177 -1.958) 2.570 3.732 ( -5.320 -5.320 -4.958) 9.011 3.756 ( -3.527 -3.527 -4.066) 6.435 4.142 ( 4.923 4.923 5.478) 8.859 4.334 ( -0.729 -0.729 -1.547) 1.859 5.402 ( 0.644 0.644 2.674) 2.825 5.510 ( -1.044 -1.044 1.283) 1.956 5.669 ( 0.680 0.680 4.333) 4.438 5.680 ( 1.330 1.330 4.764) 5.122 5.803 ( -1.149 -1.149 4.580) 4.860 5.925 ( -3.920 -3.920 4.298) 7.015 6.093 ( 1.235 1.235 3.142) 3.595 6.179 ( -1.455 -1.455 4.612) 5.050 6.542 ( 1.766 1.766 -3.715) 4.477 6.577 ( -0.864 -0.864 -4.465) 4.629 6.784 ( 0.771 0.771 7.137) 7.219 6.811 ( 0.901 0.901 4.549) 4.725 7.461 ( 2.458 2.458 -4.929) 6.032 7.523 ( -0.619 -0.619 -5.713) 5.780 7.729 ( 4.433 4.433 3.477) 7.169 7.816 ( 0.974 0.974 1.045) 1.729 8.112 ( 5.065 5.065 -5.676) 9.139 8.161 ( 2.636 2.636 -5.892) 6.972 8.239 ( -0.738 -0.738 -3.472) 3.626 8.281 ( -0.774 -0.774 -3.498) 3.666 8.557 ( -4.968 -4.968 0.568) 7.049 8.590 ( -4.545 -4.545 -1.102) 6.521 9.028 ( 0.669 0.669 4.200) 4.305 9.028 ( 0.652 0.652 4.086) 4.189======================= Grid point 30 (19/59) =======================q-point: (-0.50 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.591 ( 7.249 -9.367 -1.750) 11.973 1.732 ( 0.040 -1.504 -1.294) 1.985 2.038 ( 7.896 -6.238 0.328) 10.068 2.264 ( -5.425 7.099 0.560) 8.952 2.376 ( 2.234 -1.228 3.219) 4.106 2.424 ( -0.057 1.844 2.552) 3.149 2.483 ( 0.507 -2.195 -3.181) 3.897 2.541 ( -3.357 2.590 -3.886) 5.751 2.822 ( 0.321 1.358 0.193) 1.409 2.841 ( -1.067 0.559 -0.697) 1.392 2.921 ( 3.506 -2.830 -4.534) 6.392 3.096 ( -7.105 7.393 -3.626) 10.875 3.265 ( 14.550 -8.905 -2.517) 17.244 3.416 ( 4.327 -16.646 -0.252) 17.201 3.566 ( -5.767 9.550 0.617) 11.173 3.793 ( -13.954 6.975 -2.017) 15.730 4.236 ( 3.787 0.656 0.880) 3.943 4.309 ( -1.700 0.917 -1.064) 2.206 5.448 ( 0.837 0.739 1.370) 1.768 5.493 ( -1.836 -0.632 -0.815) 2.106 5.727 ( 1.669 -1.366 4.053) 4.591 5.760 ( -0.097 0.726 3.233) 3.315 5.861 ( -0.238 0.441 2.962) 3.004 5.911 ( -2.995 -2.103 0.494) 3.692 6.165 ( 3.048 -3.050 5.733) 7.174 6.246 ( -0.402 0.289 7.002) 7.020 6.503 ( 1.484 0.795 -3.465) 3.853 6.518 ( -0.237 0.635 -3.860) 3.919 6.776 ( 7.360 -7.254 3.139) 10.800 6.992 ( -5.443 6.779 5.150) 10.105 7.419 ( 2.761 0.093 -3.065) 4.127 7.444 ( -0.281 -0.867 -2.742) 2.890 7.814 ( 4.437 2.475 1.199) 5.221 7.867 ( -1.880 2.831 1.116) 3.577 8.025 ( 6.243 -2.442 -5.622) 8.749 8.072 ( 2.696 -7.632 -3.172) 8.693 8.172 ( -0.760 6.648 -6.893) 9.606 8.280 ( -3.400 1.559 -1.532) 4.042 8.460 ( -1.770 -3.839 -0.360) 4.243 8.584 ( -6.010 1.779 0.672) 6.304 9.096 ( 1.217 1.172 3.055) 3.490 9.112 ( -0.858 1.344 3.630) 3.965======================= Grid point 31 (20/59) =======================q-point: (-0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 90Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.411 ( 11.809 -11.809 0.000) 16.701 1.636 ( 9.694 -9.694 0.000) 13.709 1.986 ( 2.041 -2.041 0.000) 2.886 2.354 ( 2.112 -2.112 0.000) 2.987 2.365 ( 2.110 -2.110 0.000) 2.984 2.388 ( 0.148 -0.148 0.000) 0.210 2.461 ( 0.467 -0.467 0.000) 0.661 2.578 ( -5.516 5.516 -0.000) 7.801 2.821 ( 3.704 -3.704 0.000) 5.239 2.839 ( 3.223 -3.223 0.000) 4.558 2.856 ( -2.292 2.292 -0.000) 3.241 3.084 ( 7.052 -7.052 0.000) 9.973 3.168 ( -3.735 3.735 -0.000) 5.282 3.278 ( 0.845 -0.845 0.000) 1.195 3.715 ( -7.431 7.431 -0.000) 10.510 3.890 ( -7.549 7.549 -0.000) 10.676 4.217 ( 2.405 -2.405 0.000) 3.401 4.322 ( -1.300 1.300 -0.000) 1.839 5.454 ( 0.366 -0.366 0.000) 0.518 5.496 ( -1.181 1.181 -0.000) 1.670 5.736 ( 1.829 -1.829 0.000) 2.587 5.794 ( -0.347 0.347 -0.000) 0.491 5.876 ( 0.073 -0.073 0.000) 0.103 5.907 ( -0.649 0.649 -0.000) 0.918 6.154 ( 3.917 -3.917 0.000) 5.539 6.318 ( 2.272 -2.272 0.000) 3.213 6.480 ( 1.869 -1.869 0.000) 2.644 6.498 ( -3.859 3.859 -0.000) 5.457 6.682 ( 6.795 -6.795 0.000) 9.610 7.112 ( -3.419 3.419 -0.000) 4.835 7.392 ( 2.581 -2.581 0.000) 3.651 7.411 ( -1.018 1.018 -0.000) 1.440 7.833 ( 6.741 -6.741 0.000) 9.534 7.865 ( 0.227 -0.227 0.000) 0.321 7.931 ( 3.573 -3.573 0.000) 5.053 7.989 ( -2.374 2.374 -0.000) 3.358 8.198 ( -4.410 4.410 -0.000) 6.236 8.234 ( 4.593 -4.593 0.000) 6.495 8.492 ( -6.822 6.822 -0.000) 9.647 8.629 ( -2.869 2.869 -0.000) 4.057 9.132 ( -0.254 0.254 -0.000) 0.359 9.163 ( -1.465 1.465 -0.000) 2.072======================= Grid point 39 (21/59) =======================q-point: ( 0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 55Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.679 ( 5.435 -5.435 0.000) 7.686 1.679 ( -5.435 5.435 -0.000) 7.686 2.162 ( 8.052 -8.052 0.000) 11.388 2.162 ( -8.052 8.052 -0.000) 11.388 2.443 ( 2.844 -2.844 0.000) 4.022 2.443 ( -2.844 2.844 -0.000) 4.022 2.465 ( 1.119 -1.119 0.000) 1.582 2.465 ( -1.119 1.119 -0.000) 1.582 2.826 ( 0.352 -0.352 0.000) 0.497 2.826 ( -0.352 0.352 -0.000) 0.497 2.956 ( 6.207 -6.207 0.000) 8.778 2.956 ( -6.207 6.207 -0.000) 8.778 3.468 ( 5.625 -5.625 0.000) 7.955 3.468 ( -5.625 5.625 -0.000) 7.955 3.536 ( 13.304 -13.304 0.000) 18.815 3.536 ( -13.304 13.304 -0.000) 18.815 4.280 ( 1.699 -1.699 0.000) 2.403 4.280 ( -1.699 1.699 -0.000) 2.403 5.467 ( 0.656 -0.656 0.000) 0.928 5.467 ( -0.656 0.656 -0.000) 0.928 5.779 ( 0.893 -0.893 0.000) 1.263 5.779 ( -0.893 0.893 -0.000) 1.263 5.884 ( 0.647 -0.647 0.000) 0.915 5.884 ( -0.647 0.647 -0.000) 0.915 6.280 ( 4.050 -4.050 0.000) 5.728 6.280 ( -4.050 4.050 -0.000) 5.728 6.474 ( 1.200 -1.200 0.000) 1.697 6.474 ( -1.200 1.200 -0.000) 1.697 6.927 ( 8.229 -8.229 0.000) 11.637 6.927 ( -8.229 8.229 -0.000) 11.637 7.420 ( 0.532 -0.532 0.000) 0.752 7.420 ( -0.532 0.532 -0.000) 0.752 7.858 ( 0.509 -0.509 0.000) 0.720 7.858 ( -0.509 0.509 -0.000) 0.720 8.048 ( 3.321 -3.321 0.000) 4.697 8.048 ( -3.321 3.321 -0.000) 4.697 8.171 ( 7.236 -7.236 0.000) 10.233 8.171 ( -7.236 7.236 -0.000) 10.233 8.498 ( 5.430 -5.430 0.000) 7.679 8.498 ( -5.430 5.430 -0.000) 7.679 9.132 ( 0.466 -0.466 0.000) 0.659 9.132 ( -0.466 0.466 -0.000) 0.659======================= Grid point 78 (22/59) =======================q-point: ( 0.12 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.189 ( 11.268 11.268 11.294) 19.532 1.372 ( 14.116 14.116 10.115) 22.379 1.883 ( 0.542 0.542 -5.026) 5.084 2.087 ( 13.631 13.631 9.627) 21.548 2.387 ( -0.162 -0.162 -0.149) 0.273 2.420 ( -0.420 -0.420 -1.998) 2.084 2.470 ( 4.542 4.542 5.025) 8.155 2.679 ( -0.534 -0.534 0.294) 0.811 2.751 ( -3.535 -3.535 0.842) 5.070 2.900 ( 2.829 2.829 8.464) 9.363 2.947 ( -1.337 -1.337 0.018) 1.890 3.155 ( -1.787 -1.787 1.980) 3.211 3.199 ( -5.649 -5.649 1.508) 8.131 3.487 ( -6.077 -6.077 -1.172) 8.674 3.805 ( -3.772 -3.772 -4.065) 6.706 4.012 ( 0.226 0.226 2.362) 2.383 4.185 ( 0.799 0.799 -0.255) 1.158 4.367 ( -0.139 -0.139 0.320) 0.375 5.446 ( 0.303 0.303 0.431) 0.607 5.465 ( 1.126 1.126 -4.689) 4.952 5.626 ( -0.790 -0.790 -1.075) 1.550 5.694 ( -0.045 -0.045 -6.566) 6.566 5.797 ( 0.167 0.167 -7.118) 7.122 5.887 ( 0.095 0.095 -1.516) 1.522 6.005 ( 2.704 2.704 1.997) 4.315 6.080 ( 2.735 2.735 -5.060) 6.369 6.232 ( 7.390 7.390 -0.312) 10.456 6.680 ( -1.236 -1.236 1.858) 2.551 6.700 ( -3.682 -3.682 2.001) 5.579 7.081 ( -2.104 -2.104 -5.674) 6.407 7.314 ( 4.938 4.938 3.077) 7.631 7.497 ( -0.136 -0.136 3.643) 3.648 7.685 ( 6.078 6.078 4.084) 9.516 7.842 ( 4.158 4.158 2.875) 6.545 7.885 ( 2.343 2.343 0.998) 3.461 8.081 ( -3.767 -3.767 -3.943) 6.628 8.223 ( -0.073 -0.073 4.159) 4.160 8.512 ( -1.569 -1.569 -0.216) 2.229 8.658 ( -3.447 -3.447 5.153) 7.093 8.703 ( -5.947 -5.947 -0.249) 8.414 9.066 ( 0.000 0.000 -5.903) 5.903 9.086 ( -0.647 -0.647 -3.040) 3.175======================= Grid point 79 (23/59) =======================q-point: ( 0.25 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.506 ( 5.758 8.722 9.946) 14.428 1.688 ( 7.506 7.821 7.429) 13.141 1.835 ( 4.001 3.467 -2.673) 5.930 2.219 ( 1.700 -0.374 -3.824) 4.202 2.345 ( 0.405 -0.351 -2.374) 2.434 2.380 ( -1.974 -0.646 -0.846) 2.242 2.582 ( -0.278 -1.799 1.863) 2.604 2.701 ( 4.095 0.761 1.177) 4.328 2.755 ( -1.153 2.785 2.143) 3.699 2.928 ( -3.013 -2.374 1.110) 3.993 3.095 ( -2.977 -1.841 3.877) 5.223 3.136 ( 1.423 0.381 -1.106) 1.843 3.289 ( 5.367 10.232 13.707) 17.927 3.407 ( -1.383 -5.674 2.308) 6.280 3.685 ( -6.615 -2.828 -3.289) 7.910 4.008 ( 1.976 -3.751 -2.187) 4.770 4.158 ( 0.967 -0.643 -1.922) 2.245 4.357 ( -3.324 -0.302 -0.985) 3.480 5.390 ( 1.526 -1.258 -2.862) 3.478 5.447 ( -2.117 0.602 -3.103) 3.804 5.570 ( 3.220 -1.368 -2.630) 4.377 5.649 ( -0.959 1.425 -2.197) 2.789 5.728 ( -0.659 1.637 -2.586) 3.131 5.864 ( -1.831 -0.166 -1.572) 2.418 6.024 ( 5.009 -0.298 -1.248) 5.171 6.105 ( -2.035 3.613 0.614) 4.192 6.380 ( 5.726 7.366 4.250) 10.253 6.651 ( 1.205 -3.084 0.644) 3.373 6.702 ( -3.055 -0.427 1.149) 3.291 6.926 ( -2.721 -4.557 -7.715) 9.365 7.450 ( 3.810 5.114 4.354) 7.722 7.562 ( 1.349 0.035 4.970) 5.150 7.725 ( 5.064 -1.314 -3.317) 6.194 7.841 ( -1.418 0.648 -3.287) 3.638 8.035 ( 4.022 3.546 3.099) 6.193 8.085 ( 0.477 7.049 4.419) 8.333 8.278 ( 2.686 0.594 2.579) 3.771 8.456 ( -0.232 -1.417 -3.045) 3.366 8.613 ( -5.384 -5.401 0.217) 7.629 8.669 ( -4.528 -4.707 3.555) 7.436 8.990 ( -0.843 -0.606 -3.166) 3.332 9.020 ( -1.233 -1.356 -3.309) 3.783======================= Grid point 80 (24/59) =======================q-point: ( 0.38 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 132Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.703 ( 1.784 -0.000 -0.000) 1.784 1.705 ( 1.915 0.000 0.000) 1.915 1.971 ( 8.538 -0.000 -0.000) 8.538 2.084 ( 4.514 0.000 0.000) 4.514 2.331 ( -1.817 0.000 -0.000) 1.817 2.378 ( -2.558 -0.000 -0.000) 2.558 2.564 ( 0.057 0.000 -0.000) 0.057 2.722 ( 4.303 -0.000 -0.000) 4.303 2.794 ( -1.763 -0.000 -0.000) 1.763 2.918 ( -6.330 -0.000 -0.000) 6.330 3.096 ( -3.181 -0.000 -0.000) 3.181 3.143 ( 4.378 -0.000 -0.000) 4.378 3.330 ( 0.352 -0.000 -0.000) 0.352 3.595 ( -6.762 -0.000 -0.000) 6.762 3.722 ( 4.351 0.000 0.000) 4.351 3.818 ( 7.506 -0.000 -0.000) 7.506 4.148 ( -2.155 -0.000 -0.000) 2.155 4.344 ( -4.213 -0.000 -0.000) 4.213 5.356 ( 0.549 -0.000 -0.000) 0.549 5.418 ( -1.576 -0.000 -0.000) 1.576 5.542 ( 4.101 -0.000 -0.000) 4.101 5.639 ( -0.657 -0.000 -0.000) 0.657 5.737 ( -0.467 -0.000 -0.000) 0.467 5.845 ( -3.080 -0.000 -0.000) 3.080 6.012 ( 4.816 -0.000 -0.000) 4.816 6.139 ( -2.917 -0.000 -0.000) 2.917 6.511 ( 4.087 0.000 -0.000) 4.087 6.612 ( 2.381 -0.000 -0.000) 2.381 6.738 ( -3.377 -0.000 0.000) 3.377 6.778 ( -2.213 -0.000 -0.000) 2.213 7.560 ( 5.965 -0.000 -0.000) 5.965 7.592 ( 1.615 0.000 0.000) 1.615 7.670 ( 1.356 -0.000 -0.000) 1.356 7.798 ( -1.945 -0.000 -0.000) 1.945 8.129 ( 8.266 0.000 0.000) 8.266 8.151 ( 0.649 -0.000 -0.000) 0.649 8.363 ( 0.995 -0.000 -0.000) 0.995 8.374 ( 0.373 0.000 0.000) 0.373 8.570 ( -5.473 -0.000 -0.000) 5.473 8.648 ( -4.030 -0.000 -0.000) 4.030 8.963 ( -1.416 -0.000 -0.000) 1.416 8.978 ( -1.709 -0.000 -0.000) 1.709======================= Grid point 85 (25/59) =======================q-point: (-0.12 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 94Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.721 ( 23.498 0.000 0.000) 23.498 0.741 ( 23.634 0.000 0.000) 23.634 1.422 ( 42.562 0.000 0.000) 42.562 1.976 ( 0.931 0.000 0.000) 0.931 2.329 ( 1.584 0.000 0.000) 1.584 2.417 ( -0.479 -0.000 -0.000) 0.479 2.443 ( 0.993 0.000 0.000) 0.993 2.705 ( -2.865 -0.000 -0.000) 2.865 2.719 ( -2.435 -0.000 -0.000) 2.435 2.869 ( 4.179 0.000 0.000) 4.179 2.979 ( -3.954 -0.000 -0.000) 3.954 3.166 ( -8.474 -0.000 -0.000) 8.474 3.271 ( -11.803 -0.000 -0.000) 11.803 3.723 ( -11.516 -0.000 -0.000) 11.516 3.879 ( 5.446 0.000 0.000) 5.446 3.894 ( 7.472 0.000 0.000) 7.472 4.125 ( -6.653 -0.000 -0.000) 6.653 4.369 ( 5.076 0.000 0.000) 5.076 5.397 ( 1.045 0.000 0.000) 1.045 5.594 ( -3.075 -0.000 -0.000) 3.075 5.607 ( 5.972 0.000 0.000) 5.972 5.818 ( -2.304 -0.000 -0.000) 2.304 5.821 ( 5.180 0.000 0.000) 5.180 5.922 ( 1.476 0.000 0.000) 1.476 6.056 ( 2.751 0.000 0.000) 2.751 6.115 ( 0.482 0.000 0.000) 0.482 6.269 ( 4.637 0.000 0.000) 4.637 6.576 ( -4.423 -0.000 -0.000) 4.423 6.764 ( -2.148 -0.000 -0.000) 2.148 7.153 ( -1.820 -0.000 -0.000) 1.820 7.232 ( 6.046 0.000 0.000) 6.046 7.418 ( -0.002 -0.000 -0.000) 0.002 7.483 ( 5.166 0.000 0.000) 5.166 7.638 ( 10.128 0.000 0.000) 10.128 7.921 ( 0.217 0.000 0.000) 0.217 8.141 ( -2.291 -0.000 -0.000) 2.291 8.266 ( -7.998 -0.000 -0.000) 7.998 8.364 ( -6.472 -0.000 -0.000) 6.472 8.670 ( 1.977 0.000 0.000) 1.977 8.862 ( -5.264 -0.000 -0.000) 5.264 9.090 ( -1.662 -0.000 -0.000) 1.662 9.231 ( -0.356 -0.000 -0.000) 0.356======================= Grid point 88 (26/59) =======================q-point: ( 0.25 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.702 ( 2.719 2.719 6.278) 7.362 1.729 ( 0.458 0.458 -2.328) 2.417 2.019 ( 8.340 8.340 7.118) 13.776 2.181 ( 1.299 1.299 -4.481) 4.843 2.275 ( -1.467 -1.467 -4.068) 4.566 2.355 ( -1.518 -1.518 1.088) 2.407 2.587 ( -0.859 -0.859 0.157) 1.225 2.720 ( -0.418 -0.418 -0.104) 0.600 2.822 ( 2.494 2.494 0.924) 3.646 2.844 ( -5.087 -5.087 -1.185) 7.291 3.090 ( 0.438 0.438 0.867) 1.065 3.143 ( 3.518 3.518 -2.359) 5.507 3.407 ( -3.970 -3.970 2.795) 6.271 3.472 ( -4.484 -4.484 -1.980) 6.644 3.725 ( 8.715 8.715 12.048) 17.235 3.980 ( -0.794 -0.794 -6.465) 6.562 4.082 ( 0.626 0.626 -6.730) 6.788 4.302 ( -3.933 -3.933 2.060) 5.931 5.360 ( 0.388 0.388 -1.557) 1.650 5.407 ( -1.480 -1.480 1.489) 2.568 5.598 ( 1.950 1.950 0.048) 2.758 5.636 ( 1.786 1.786 -0.529) 2.581 5.705 ( -0.730 -0.730 1.157) 1.551 5.823 ( -3.064 -3.064 0.695) 4.389 6.062 ( 1.253 1.253 -0.375) 1.811 6.101 ( 0.040 0.040 1.281) 1.282 6.534 ( 4.616 4.616 5.061) 8.261 6.661 ( 0.213 0.213 -0.939) 0.986 6.692 ( -0.923 -0.923 1.552) 2.028 6.764 ( -3.512 -3.512 -5.867) 7.688 7.579 ( 3.925 3.925 3.800) 6.727 7.636 ( 1.131 1.131 1.167) 1.980 7.686 ( 1.409 1.409 -6.371) 6.676 7.768 ( -2.127 -2.127 -0.600) 3.068 8.166 ( 3.532 3.532 4.349) 6.623 8.196 ( 7.391 7.391 0.640) 10.472 8.345 ( 1.799 1.799 0.562) 2.605 8.387 ( 0.840 0.840 -5.164) 5.299 8.531 ( -6.343 -6.343 0.968) 9.022 8.624 ( -5.568 -5.568 0.394) 7.885 8.948 ( -0.975 -0.975 0.097) 1.383 8.962 ( -1.265 -1.265 -1.024) 2.062======================= Grid point 89 (27/59) =======================q-point: (-0.62 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.678 ( 3.930 -3.559 -3.573) 6.394 1.758 ( -1.155 -0.515 0.870) 1.535 2.062 ( 9.645 -7.204 -3.013) 12.410 2.224 ( 4.496 4.402 5.775) 8.541 2.276 ( -4.249 5.475 -1.115) 7.019 2.351 ( -3.154 -2.231 2.320) 4.507 2.564 ( 1.549 -0.255 -1.767) 2.364 2.681 ( -4.368 0.237 -4.421) 6.219 2.803 ( 0.638 0.897 1.295) 1.700 2.851 ( -2.518 -0.078 0.116) 2.522 3.071 ( 3.942 -1.699 -3.367) 5.455 3.195 ( 0.597 5.136 -0.769) 5.228 3.317 ( 1.087 -4.272 -1.113) 4.546 3.464 ( -6.901 0.660 0.465) 6.948 3.681 ( 7.761 -10.470 -11.875) 17.631 3.931 ( -4.469 6.364 -4.733) 9.104 4.142 ( 3.824 5.728 4.987) 8.503 4.298 ( -4.752 -2.284 2.893) 6.014 5.383 ( 1.098 1.710 2.347) 3.105 5.434 ( -2.026 -1.494 4.423) 5.089 5.626 ( 4.142 -0.778 1.395) 4.439 5.654 ( 1.142 0.904 1.944) 2.429 5.737 ( -1.300 -0.674 2.926) 3.272 5.813 ( -4.389 -0.936 3.366) 5.610 6.076 ( 2.282 0.380 1.083) 2.554 6.114 ( -1.269 -1.306 1.294) 2.234 6.561 ( 4.578 -5.000 -1.859) 7.030 6.633 ( 0.205 1.102 -2.939) 3.145 6.688 ( 1.244 -0.549 1.663) 2.148 6.798 ( -4.327 4.754 6.318) 9.014 7.557 ( 2.799 -1.743 -5.653) 6.544 7.589 ( 1.039 -0.835 -5.414) 5.576 7.735 ( 2.594 3.812 3.914) 6.048 7.794 ( -2.772 0.819 3.792) 4.768 8.165 ( 6.079 -4.816 -3.890) 8.677 8.239 ( 7.905 -1.758 -4.227) 9.135 8.347 ( -0.816 3.747 -3.081) 4.919 8.377 ( 1.386 2.871 -2.015) 3.771 8.475 ( -6.411 -0.740 -0.187) 6.457 8.558 ( -6.555 -1.163 -0.243) 6.662 8.967 ( -0.648 0.051 3.474) 3.535 8.981 ( -1.363 0.910 3.598) 3.953======================= Grid point 90 (28/59) =======================q-point: (-0.50 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.503 ( 9.186 -9.186 -5.777) 14.217 1.709 ( 6.054 -6.054 -3.909) 9.412 1.940 ( 4.984 -4.984 1.950) 7.313 2.294 ( 2.612 -2.612 1.915) 4.161 2.343 ( -3.136 3.136 0.899) 4.525 2.395 ( -1.165 1.165 3.642) 3.997 2.529 ( -0.527 0.527 -3.874) 3.945 2.644 ( -3.220 3.220 -3.584) 5.795 2.804 ( 4.559 -4.559 -0.062) 6.447 2.867 ( -3.289 3.289 -0.095) 4.653 2.987 ( 0.215 -0.215 -6.622) 6.629 3.212 ( 11.113 -11.113 -10.483) 18.891 3.216 ( 4.120 -4.120 1.211) 5.951 3.287 ( -5.898 5.898 -3.916) 9.215 3.649 ( -6.194 6.194 3.503) 9.434 3.947 ( -5.677 5.677 -3.867) 8.912 4.224 ( 1.605 -1.605 1.130) 2.536 4.324 ( -1.994 1.994 0.785) 2.928 5.444 ( -0.177 0.177 1.382) 1.405 5.476 ( -0.641 0.641 2.952) 3.088 5.638 ( 1.799 -1.799 3.281) 4.152 5.704 ( 0.376 -0.376 4.398) 4.430 5.801 ( 0.198 -0.198 6.509) 6.515 5.868 ( -1.354 1.354 2.520) 3.166 6.076 ( 2.150 -2.150 0.285) 3.055 6.143 ( 1.050 -1.050 5.637) 5.830 6.457 ( 6.692 -6.692 0.592) 9.482 6.609 ( -2.034 2.034 -3.580) 4.592 6.684 ( 1.755 -1.755 0.036) 2.482 6.982 ( -4.702 4.702 7.202) 9.802 7.443 ( 3.483 -3.483 -3.798) 6.219 7.496 ( 0.340 -0.340 -5.209) 5.231 7.837 ( -1.189 1.189 1.983) 2.599 7.842 ( 1.313 -1.313 2.030) 2.751 8.014 ( 2.867 -2.867 -3.537) 5.381 8.075 ( 6.351 -6.351 -6.757) 11.240 8.274 ( 3.420 -3.420 -2.580) 5.482 8.404 ( -5.004 5.004 -8.231) 10.855 8.507 ( -6.631 6.631 -0.792) 9.411 8.589 ( -2.213 2.213 2.081) 3.758 9.048 ( -0.846 0.846 5.749) 5.872 9.060 ( -1.000 1.000 4.094) 4.331======================= Grid point 92 (29/59) =======================q-point: (-0.25 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.108 ( 19.361 -6.581 0.000) 20.449 1.204 ( 19.157 -14.642 0.000) 24.112 1.911 ( 5.511 -3.511 0.000) 6.534 2.112 ( 22.724 -3.618 0.000) 23.010 2.358 ( 1.451 -0.278 0.000) 1.477 2.415 ( -0.337 -0.268 -0.000) 0.431 2.462 ( 1.345 0.121 0.000) 1.350 2.673 ( 0.247 -0.791 -0.000) 0.829 2.680 ( -2.792 -0.252 -0.000) 2.804 2.863 ( -1.363 3.114 0.000) 3.399 2.913 ( -4.422 0.737 -0.000) 4.483 3.085 ( -10.232 1.382 -0.000) 10.325 3.138 ( 6.555 -0.654 0.000) 6.588 3.497 ( -10.342 7.082 -0.000) 12.534 3.866 ( -5.911 3.910 -0.000) 7.087 3.972 ( 1.341 -1.829 -0.000) 2.268 4.105 ( -0.148 -4.277 -0.000) 4.279 4.400 ( 1.431 2.922 0.000) 3.254 5.425 ( 0.821 -1.359 -0.000) 1.588 5.539 ( -1.616 1.308 -0.000) 2.079 5.709 ( 4.910 -0.099 0.000) 4.911 5.785 ( -1.952 -0.736 -0.000) 2.086 5.898 ( 4.156 1.176 0.000) 4.319 5.934 ( 1.198 0.396 0.000) 1.261 6.098 ( 4.015 0.200 0.000) 4.020 6.168 ( 1.220 -4.761 -0.000) 4.915 6.376 ( 6.362 -3.269 0.000) 7.153 6.519 ( -4.101 -1.512 -0.000) 4.371 6.692 ( -2.126 3.928 0.000) 4.467 7.112 ( -3.349 -1.331 -0.000) 3.604 7.327 ( 5.125 0.421 0.000) 5.142 7.435 ( -0.655 -1.790 -0.000) 1.906 7.610 ( 6.262 -4.466 0.000) 7.691 7.747 ( 1.069 -2.894 -0.000) 3.085 7.985 ( 9.573 2.439 0.000) 9.879 8.107 ( -5.871 1.056 -0.000) 5.965 8.136 ( -1.246 -0.092 -0.000) 1.250 8.251 ( -8.295 0.273 -0.000) 8.299 8.687 ( 0.422 1.127 0.000) 1.204 8.720 ( -5.761 5.862 -0.000) 8.219 9.085 ( -2.617 -2.707 -0.000) 3.765 9.209 ( -1.459 1.093 -0.000) 1.823======================= Grid point 93 (30/59) =======================q-point: (-0.12 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.111 ( 19.119 0.000 7.261) 20.452 1.142 ( 20.740 0.000 7.514) 22.059 1.898 ( 4.638 0.000 0.946) 4.733 2.106 ( 22.528 0.000 3.100) 22.740 2.364 ( 0.221 0.000 0.883) 0.910 2.426 ( 2.652 0.000 0.565) 2.711 2.449 ( 0.699 0.000 -0.369) 0.791 2.651 ( -2.827 -0.000 -0.942) 2.980 2.715 ( -0.185 0.000 3.703) 3.708 2.847 ( -4.446 -0.000 -2.625) 5.163 2.964 ( -0.535 0.000 3.258) 3.302 3.102 ( -7.969 -0.000 1.525) 8.114 3.163 ( 1.576 0.000 3.124) 3.499 3.534 ( -10.012 -0.000 -2.763) 10.386 3.878 ( -3.744 -0.000 -2.762) 4.652 3.986 ( 0.570 0.000 4.309) 4.347 4.066 ( -1.065 -0.000 -0.387) 1.133 4.426 ( 2.166 0.000 0.192) 2.174 5.404 ( 0.895 0.000 -1.244) 1.532 5.547 ( -2.664 -0.000 -0.528) 2.716 5.685 ( 6.689 0.000 -3.265) 7.443 5.742 ( -2.533 -0.000 -3.997) 4.732 5.883 ( 2.018 0.000 -2.213) 2.995 5.967 ( 2.106 0.000 0.186) 2.114 6.055 ( 5.850 0.000 -2.751) 6.465 6.082 ( 1.937 -0.000 -5.779) 6.095 6.301 ( 7.013 0.000 -5.036) 8.633 6.547 ( -5.011 -0.000 4.060) 6.450 6.738 ( -3.232 -0.000 1.473) 3.551 7.090 ( -3.599 -0.000 -1.671) 3.968 7.343 ( 7.235 0.000 0.368) 7.245 7.413 ( -1.666 -0.000 0.971) 1.928 7.595 ( 5.764 0.000 2.453) 6.265 7.747 ( -0.182 0.000 2.454) 2.461 8.005 ( 12.317 0.000 0.253) 12.320 8.124 ( -4.849 -0.000 1.574) 5.098 8.148 ( -3.634 -0.000 0.584) 3.681 8.335 ( -9.954 -0.000 9.586) 13.820 8.676 ( 1.528 0.000 -2.188) 2.669 8.765 ( -6.324 -0.000 -0.694) 6.362 9.047 ( -2.323 -0.000 -1.441) 2.733 9.179 ( -0.677 -0.000 -4.605) 4.654======================= Grid point 98 (31/59) =======================q-point: ( 0.38 -0.62 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 82Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.708 ( -1.277 -1.277 -1.541) 2.374 1.708 ( 1.277 1.277 -1.541) 2.374 2.168 ( -0.045 -0.045 -0.885) 0.887 2.168 ( 0.045 0.045 -0.885) 0.887 2.356 ( -2.212 -2.212 4.014) 5.090 2.356 ( 2.212 2.212 4.014) 5.090 2.555 ( -1.335 -1.335 -3.872) 4.308 2.555 ( 1.335 1.335 -3.872) 4.308 2.826 ( -0.830 -0.830 0.256) 1.201 2.826 ( 0.830 0.830 0.256) 1.201 3.079 ( -0.240 -0.240 -5.913) 5.923 3.079 ( 0.240 0.240 -5.913) 5.923 3.410 ( -1.591 -1.591 3.082) 3.816 3.410 ( 1.591 1.591 3.082) 3.816 3.663 ( -0.533 -0.533 -8.788) 8.820 3.663 ( 0.533 0.533 -8.788) 8.820 4.272 ( -3.366 -3.366 1.796) 5.088 4.272 ( 3.366 3.366 1.796) 5.088 5.450 ( -2.317 -2.317 2.129) 3.908 5.450 ( 2.317 2.317 2.129) 3.908 5.695 ( -0.452 -0.452 3.349) 3.410 5.695 ( 0.452 0.452 3.349) 3.410 5.821 ( -2.471 -2.471 4.851) 5.979 5.821 ( 2.471 2.471 4.851) 5.979 6.133 ( -1.377 -1.377 3.794) 4.264 6.133 ( 1.377 1.377 3.794) 4.264 6.570 ( -0.047 -0.047 -3.164) 3.165 6.570 ( 0.047 0.047 -3.164) 3.165 6.811 ( -0.285 -0.285 5.660) 5.674 6.811 ( 0.285 0.285 5.660) 5.674 7.504 ( -0.717 -0.717 -5.176) 5.275 7.504 ( 0.717 0.717 -5.176) 5.275 7.816 ( -1.219 -1.219 2.905) 3.378 7.816 ( 1.219 1.219 2.905) 3.378 8.200 ( -0.053 -0.053 -5.261) 5.262 8.200 ( 0.053 0.053 -5.261) 5.262 8.262 ( -0.434 -0.434 -7.167) 7.194 8.262 ( 0.434 0.434 -7.167) 7.194 8.483 ( -0.792 -0.792 1.295) 1.712 8.483 ( 0.792 0.792 1.295) 1.712 9.038 ( -0.000 -0.000 5.179) 5.179 9.038 ( 0.000 0.000 5.179) 5.179======================= Grid point 101 (32/59) =======================q-point: (-0.38 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.464 ( 13.898 -7.129 0.000) 15.620 1.643 ( 11.562 -9.623 0.000) 15.043 1.960 ( 0.976 -3.218 -0.000) 3.363 2.339 ( -5.026 2.883 -0.000) 5.794 2.371 ( 2.532 -2.968 -0.000) 3.902 2.411 ( 3.199 -0.216 0.000) 3.206 2.461 ( -0.461 -0.215 -0.000) 0.509 2.565 ( -5.226 3.872 -0.000) 6.504 2.820 ( -1.879 -0.336 -0.000) 1.909 2.841 ( -1.155 0.331 -0.000) 1.201 2.856 ( 3.152 -1.373 0.000) 3.439 3.040 ( 6.477 -9.608 -0.000) 11.587 3.205 ( -5.331 8.702 0.000) 10.205 3.369 ( 14.127 -2.200 0.000) 14.297 3.661 ( -10.485 5.888 -0.000) 12.026 3.942 ( -2.577 6.368 0.000) 6.870 4.177 ( -0.002 -4.998 -0.000) 4.998 4.335 ( -2.236 3.782 0.000) 4.394 5.453 ( 0.500 -0.925 -0.000) 1.051 5.501 ( -1.125 1.054 -0.000) 1.541 5.747 ( 0.899 -0.534 0.000) 1.046 5.788 ( 0.801 0.535 0.000) 0.963 5.909 ( 1.711 1.590 0.000) 2.336 5.938 ( 1.825 2.639 0.000) 3.208 6.181 ( 4.981 -1.959 0.000) 5.353 6.271 ( 1.145 -5.180 -0.000) 5.305 6.441 ( -2.974 -1.099 -0.000) 3.170 6.516 ( -0.435 1.930 0.000) 1.978 6.694 ( 5.875 -5.630 0.000) 8.137 7.076 ( -4.844 0.256 -0.000) 4.851 7.354 ( -0.888 -1.680 -0.000) 1.901 7.443 ( 1.239 1.662 0.000) 2.073 7.731 ( -1.494 -6.233 -0.000) 6.409 7.840 ( 0.480 -6.829 -0.000) 6.846 7.952 ( -4.253 2.527 -0.000) 4.947 8.057 ( 4.779 2.353 0.000) 5.327 8.114 ( -7.025 -0.237 -0.000) 7.029 8.273 ( 7.477 -1.771 0.000) 7.684 8.532 ( -2.558 6.879 0.000) 7.339 8.667 ( 0.271 4.015 0.000) 4.025 9.087 ( -2.375 -2.778 -0.000) 3.655 9.158 ( -2.561 1.374 -0.000) 2.906======================= Grid point 102 (33/59) =======================q-point: (-0.25 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.403 ( 15.159 -3.969 3.522) 16.061 1.518 ( 16.976 -9.082 4.627) 19.801 1.927 ( 0.592 -0.784 -0.901) 1.333 2.293 ( 0.532 -1.314 -3.128) 3.434 2.354 ( -1.412 0.136 -2.041) 2.486 2.440 ( -1.931 0.867 -0.709) 2.232 2.481 ( 2.704 0.137 4.811) 5.520 2.623 ( -3.000 1.147 1.893) 3.728 2.767 ( 0.557 -1.343 -2.927) 3.269 2.850 ( 7.371 -1.378 2.807) 8.007 2.910 ( -2.434 1.330 4.893) 5.624 2.985 ( -3.643 -2.679 4.372) 6.290 3.312 ( 7.964 2.411 1.075) 8.390 3.360 ( -0.139 2.298 -0.898) 2.471 3.741 ( -7.910 4.905 -0.091) 9.308 3.983 ( -1.562 -0.134 0.790) 1.755 4.098 ( -1.220 -4.250 -1.154) 4.569 4.406 ( -1.244 3.688 0.679) 3.951 5.424 ( 0.452 -0.861 -1.405) 1.708 5.513 ( -1.826 -0.328 0.150) 1.861 5.706 ( -0.951 -0.076 -4.411) 4.513 5.768 ( 3.587 1.147 -4.831) 6.125 5.898 ( 1.179 0.866 -2.503) 2.899 5.991 ( 2.606 1.278 -0.510) 2.947 6.112 ( 2.567 -0.075 -5.950) 6.480 6.170 ( 5.375 -2.422 -1.894) 6.192 6.431 ( 4.698 -2.874 -1.680) 5.758 6.502 ( -1.549 -2.319 2.077) 3.478 6.675 ( -2.138 1.025 1.697) 2.916 7.044 ( -3.887 -0.667 -2.247) 4.539 7.362 ( -1.111 0.918 1.074) 1.797 7.452 ( 2.466 -1.502 0.223) 2.896 7.667 ( -0.798 -1.995 0.682) 2.254 7.766 ( -0.448 -5.751 2.813) 6.418 8.006 ( -5.732 2.272 1.897) 6.451 8.107 ( 3.259 2.231 1.225) 4.135 8.170 ( -8.290 -0.137 6.537) 10.558 8.260 ( 10.337 -1.395 2.346) 10.692 8.629 ( -3.830 5.160 0.136) 6.428 8.698 ( 1.316 1.285 -1.117) 2.152 9.029 ( -3.006 -2.554 -1.609) 4.260 9.150 ( -2.171 1.087 -3.492) 4.253======================= Grid point 103 (34/59) =======================q-point: (-0.12 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.453 ( 11.762 0.000 6.476) 13.427 1.549 ( 16.899 0.000 8.489) 18.912 1.892 ( 1.491 0.000 -3.581) 3.879 2.222 ( -4.165 -0.000 -6.259) 7.518 2.320 ( -5.378 -0.000 -0.882) 5.450 2.434 ( 2.808 0.000 -0.575) 2.866 2.548 ( 0.450 0.000 2.581) 2.620 2.639 ( 2.249 0.000 -0.242) 2.262 2.774 ( -2.929 -0.000 5.070) 5.855 2.881 ( 6.715 0.000 2.467) 7.154 2.997 ( -1.331 0.000 6.586) 6.719 3.066 ( -3.723 -0.000 7.073) 7.993 3.346 ( 14.722 0.000 2.045) 14.863 3.352 ( -6.716 -0.000 -2.415) 7.137 3.785 ( -4.037 -0.000 0.169) 4.041 3.977 ( -5.389 -0.000 -4.861) 7.257 4.051 ( -1.088 0.000 3.197) 3.377 4.437 ( -0.388 -0.000 -0.403) 0.560 5.393 ( 1.225 0.000 -1.934) 2.290 5.494 ( -1.842 -0.000 -2.074) 2.774 5.631 ( -1.563 -0.000 -5.738) 5.948 5.687 ( 2.131 0.000 -5.445) 5.847 5.872 ( 2.896 0.000 -4.000) 4.939 5.921 ( 1.324 -0.000 -4.481) 4.672 6.012 ( 1.940 -0.000 -7.048) 7.310 6.192 ( 4.175 0.000 2.982) 5.131 6.366 ( 9.132 0.000 -0.478) 9.144 6.534 ( -3.897 -0.000 3.005) 4.921 6.717 ( -2.407 -0.000 2.142) 3.222 6.991 ( -3.569 -0.000 -5.172) 6.284 7.411 ( -2.751 -0.000 4.146) 4.976 7.430 ( 2.414 0.000 0.794) 2.541 7.680 ( 0.787 0.000 0.861) 1.167 7.756 ( -1.820 -0.000 2.500) 3.092 8.045 ( -2.733 -0.000 0.241) 2.743 8.145 ( 1.699 0.000 1.438) 2.225 8.256 ( 2.918 0.000 5.046) 5.829 8.316 ( -2.971 -0.000 5.095) 5.898 8.665 ( 0.627 0.000 -0.641) 0.896 8.690 ( -1.470 -0.000 -0.515) 1.558 8.987 ( -2.900 -0.000 -1.168) 3.126 9.095 ( -0.786 -0.000 -4.555) 4.623======================= Grid point 108 (35/59) =======================q-point: ( 0.50 -0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 82Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.705 ( 4.768 -1.416 0.000) 4.974 1.705 ( -1.416 4.768 0.000) 4.974 2.144 ( 7.332 -9.077 -0.000) 11.668 2.144 ( -9.077 7.332 -0.000) 11.668 2.426 ( 0.332 -2.758 -0.000) 2.778 2.426 ( -2.758 0.332 -0.000) 2.778 2.471 ( 0.631 -0.204 0.000) 0.663 2.471 ( -0.204 0.631 0.000) 0.663 2.804 ( -1.431 -1.739 -0.000) 2.252 2.804 ( -1.739 -1.431 -0.000) 2.252 2.970 ( 4.958 -3.216 0.000) 5.909 2.970 ( -3.216 4.958 0.000) 5.909 3.381 ( 8.450 -12.176 -0.000) 14.821 3.381 ( -12.176 8.450 -0.000) 14.821 3.696 ( 17.480 -4.392 0.000) 18.023 3.696 ( -4.392 17.480 0.000) 18.023 4.251 ( -1.132 -2.493 -0.000) 2.738 4.251 ( -2.493 -1.132 -0.000) 2.738 5.473 ( 0.161 -0.024 0.000) 0.163 5.473 ( -0.024 0.161 0.000) 0.163 5.773 ( 0.668 -0.759 0.000) 1.011 5.773 ( -0.759 0.668 -0.000) 1.011 5.919 ( 2.277 2.198 0.000) 3.165 5.919 ( 2.198 2.277 0.000) 3.165 6.282 ( 0.534 -0.538 0.000) 0.758 6.282 ( -0.538 0.534 0.000) 0.758 6.451 ( -0.423 -1.615 0.000) 1.669 6.451 ( -1.615 -0.423 -0.000) 1.669 6.919 ( 6.616 -8.297 -0.000) 10.612 6.919 ( -8.297 6.616 -0.000) 10.612 7.402 ( 0.426 -2.174 -0.000) 2.216 7.402 ( -2.174 0.426 -0.000) 2.216 7.803 ( -2.038 -5.102 -0.000) 5.494 7.803 ( -5.102 -2.038 -0.000) 5.494 7.989 ( -0.600 -5.579 -0.000) 5.611 7.989 ( -5.579 -0.600 -0.000) 5.611 8.211 ( 8.034 -3.428 0.000) 8.734 8.211 ( -3.428 8.034 0.000) 8.734 8.569 ( 8.428 -0.140 0.000) 8.429 8.569 ( -0.140 8.428 0.000) 8.429 9.107 ( -0.411 -2.907 -0.000) 2.936 9.107 ( -2.907 -0.411 -0.000) 2.936======================= Grid point 110 (36/59) =======================q-point: (-0.38 0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.647 ( 8.476 -3.576 0.037) 9.200 1.782 ( 4.761 0.862 2.358) 5.382 2.012 ( 6.532 -7.474 0.017) 9.927 2.227 ( -6.665 3.986 -2.007) 8.021 2.333 ( -2.446 -2.083 -6.488) 7.240 2.385 ( -3.391 -0.065 -1.257) 3.617 2.513 ( 1.689 -0.060 4.095) 4.430 2.550 ( -1.919 1.804 5.325) 5.940 2.789 ( -1.746 -2.138 1.699) 3.242 2.819 ( -3.644 -0.228 3.279) 4.907 2.912 ( 3.045 -2.298 1.263) 4.019 3.089 ( -4.502 4.751 0.556) 6.568 3.251 ( 9.363 -6.222 3.264) 11.706 3.505 ( -6.794 7.138 0.693) 9.879 3.652 ( 16.688 -1.969 1.150) 16.843 3.898 ( -3.324 7.912 -0.016) 8.582 4.143 ( -2.188 -4.899 -3.443) 6.375 4.308 ( -3.268 2.661 2.842) 5.083 5.435 ( -0.147 -0.409 -2.139) 2.183 5.499 ( -1.238 -0.771 1.441) 2.051 5.720 ( 0.830 -1.707 -4.295) 4.696 5.764 ( -0.189 2.192 -4.520) 5.027 5.898 ( 2.202 2.389 -4.059) 5.200 6.001 ( 3.106 2.912 1.261) 4.440 6.156 ( 0.921 -1.377 -7.847) 8.020 6.264 ( 3.086 -0.892 -4.523) 5.547 6.449 ( -2.084 -1.530 4.526) 5.213 6.526 ( -0.049 1.576 3.891) 4.198 6.759 ( 5.616 -7.853 -3.591) 10.301 6.952 ( -6.910 3.283 -4.441) 8.846 7.363 ( -0.714 -3.238 1.646) 3.702 7.462 ( -0.765 1.692 3.277) 3.766 7.686 ( -3.695 -6.497 -1.148) 7.562 7.794 ( -6.361 -2.520 1.208) 6.948 7.954 ( -0.974 -3.361 4.519) 5.715 8.036 ( -6.974 -0.486 5.924) 9.163 8.186 ( 7.562 -0.881 1.238) 7.713 8.326 ( -1.307 5.377 1.063) 5.635 8.589 ( 8.246 2.500 0.774) 8.652 8.676 ( 1.538 5.205 -0.171) 5.430 9.038 ( -1.618 -3.592 -2.098) 4.463 9.089 ( -3.455 0.955 -2.640) 4.452======================= Grid point 111 (37/59) =======================q-point: (-0.25 0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.615 ( 7.083 -2.003 1.609) 7.534 1.803 ( 10.183 -2.587 2.513) 10.803 1.936 ( 4.476 -1.894 -1.528) 5.095 2.158 ( -5.398 -1.908 -9.057) 10.715 2.236 ( -5.619 -0.642 -1.085) 5.759 2.406 ( -3.751 1.877 0.363) 4.210 2.561 ( 0.899 0.372 1.978) 2.205 2.654 ( -1.268 0.427 3.844) 4.071 2.767 ( 1.792 -2.234 2.700) 3.936 2.876 ( -1.868 0.260 4.292) 4.688 2.993 ( -2.472 2.393 8.287) 8.973 3.091 ( 1.257 -1.357 -0.997) 2.101 3.279 ( 2.775 -0.521 3.052) 4.158 3.585 ( 9.304 0.951 2.217) 9.612 3.706 ( 3.276 4.118 2.675) 5.903 3.906 ( -4.649 -1.161 -5.831) 7.548 4.045 ( -3.114 -2.659 0.263) 4.104 4.389 ( -2.511 2.952 1.085) 4.025 5.406 ( 0.511 0.465 -1.686) 1.822 5.488 ( -1.193 -1.893 -0.290) 2.256 5.618 ( 0.156 -0.885 -5.763) 5.832 5.700 ( 0.542 1.353 -7.126) 7.273 5.876 ( 2.201 3.134 -4.448) 5.869 5.985 ( 1.738 -2.379 -3.572) 4.630 6.039 ( 2.003 -0.333 -7.053) 7.340 6.213 ( 0.845 1.442 -2.295) 2.839 6.488 ( -0.392 -1.037 2.608) 2.834 6.547 ( 6.831 -3.784 1.364) 7.927 6.687 ( -0.291 0.382 2.860) 2.900 6.918 ( -4.627 2.485 -5.830) 7.847 7.365 ( -3.405 -1.559 4.254) 5.668 7.478 ( -0.625 -4.225 0.752) 4.337 7.634 ( -4.354 0.661 0.449) 4.427 7.770 ( -3.295 -3.649 2.362) 5.455 7.999 ( -2.264 0.153 3.289) 3.996 8.118 ( -9.323 -1.001 5.716) 10.981 8.201 ( 5.789 -0.077 1.168) 5.906 8.401 ( 2.735 2.454 1.398) 3.931 8.657 ( 5.725 3.506 1.429) 6.863 8.713 ( 3.149 1.020 -0.417) 3.336 8.961 ( -2.597 -2.558 -1.401) 3.905 9.065 ( -1.973 1.482 -2.974) 3.864======================= Grid point 112 (38/59) =======================q-point: (-0.12 -0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.637 ( 3.762 0.000 3.240) 4.965 1.757 ( 0.988 -0.000 -7.015) 7.084 1.879 ( -1.034 -0.000 -6.974) 7.050 2.034 ( 3.239 0.000 -0.479) 3.275 2.251 ( -5.510 -0.000 2.876) 6.216 2.422 ( -2.606 -0.000 -0.289) 2.622 2.586 ( -1.171 -0.000 1.014) 1.549 2.646 ( 3.717 0.000 -1.508) 4.011 2.828 ( -0.898 0.000 3.262) 3.383 2.973 ( 0.128 0.000 7.652) 7.653 3.043 ( -0.726 -0.000 -2.635) 2.734 3.166 ( -1.463 0.000 9.050) 9.167 3.291 ( 4.881 0.000 0.819) 4.949 3.626 ( 4.456 0.000 -2.028) 4.896 3.712 ( -2.735 -0.000 -3.097) 4.132 3.818 ( 3.651 0.000 -1.754) 4.050 4.081 ( -4.042 -0.000 5.995) 7.230 4.408 ( -1.542 -0.000 -1.276) 2.001 5.393 ( 2.455 0.000 -1.640) 2.952 5.443 ( 0.011 -0.000 -2.136) 2.136 5.543 ( -0.187 -0.000 -3.870) 3.874 5.628 ( -1.265 -0.000 -2.463) 2.768 5.832 ( 3.021 0.000 -6.182) 6.880 5.909 ( 1.156 0.000 -1.709) 2.063 5.939 ( 0.740 -0.000 -4.728) 4.786 6.198 ( -2.632 -0.000 -1.883) 3.237 6.469 ( -1.145 -0.000 -3.005) 3.216 6.574 ( 6.020 0.000 4.409) 7.462 6.755 ( 1.142 0.000 4.867) 4.999 6.850 ( -2.376 -0.000 -5.426) 5.923 7.428 ( -3.586 -0.000 0.056) 3.586 7.462 ( -2.882 0.000 7.772) 8.289 7.643 ( -3.845 -0.000 -0.897) 3.949 7.771 ( -0.538 -0.000 1.238) 1.350 8.021 ( -2.071 -0.000 -0.555) 2.144 8.170 ( -11.983 -0.000 2.127) 12.170 8.212 ( 5.770 0.000 0.723) 5.815 8.438 ( 3.311 0.000 0.972) 3.450 8.693 ( 2.739 0.000 0.117) 2.742 8.736 ( 6.990 0.000 1.805) 7.220 8.933 ( -3.233 -0.000 0.422) 3.260 9.042 ( 0.226 -0.000 -1.724) 1.739======================= Grid point 118 (39/59) =======================q-point: (-0.38 -0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.690 ( 0.761 0.761 -1.327) 1.709 1.868 ( 2.866 2.866 -1.996) 4.518 2.069 ( -0.901 -0.901 -0.885) 1.552 2.094 ( -3.472 -3.472 -8.115) 9.484 2.220 ( 0.304 0.304 0.400) 0.587 2.322 ( -2.637 -2.637 0.209) 3.735 2.573 ( -1.015 -1.015 1.680) 2.210 2.620 ( -0.111 -0.111 5.943) 5.945 2.834 ( -0.930 -0.930 2.906) 3.190 2.857 ( 0.838 0.838 6.920) 7.021 2.954 ( -0.098 -0.098 2.948) 2.951 3.052 ( -0.518 -0.518 -0.227) 0.767 3.407 ( 0.903 0.903 3.659) 3.875 3.506 ( 4.584 4.584 5.287) 8.365 3.801 ( -1.936 -1.936 -4.948) 5.655 3.879 ( 3.177 3.177 1.995) 4.916 4.036 ( -0.688 -0.688 -4.554) 4.657 4.329 ( -0.444 -0.444 3.367) 3.425 5.404 ( 0.374 0.374 -1.886) 1.959 5.494 ( -1.793 -1.793 0.904) 2.692 5.653 ( -0.061 -0.061 -5.861) 5.862 5.672 ( 0.645 0.645 -6.781) 6.842 5.866 ( 2.905 2.905 -4.985) 6.460 6.008 ( 0.813 0.813 -5.366) 5.488 6.072 ( 0.322 0.322 -3.719) 3.747 6.202 ( -0.170 -0.170 -5.715) 5.720 6.488 ( -1.363 -1.363 3.144) 3.688 6.634 ( 2.609 2.609 6.934) 7.854 6.772 ( -0.005 -0.005 -6.813) 6.813 6.776 ( -0.875 -0.875 -2.408) 2.708 7.356 ( -4.327 -4.327 3.473) 7.036 7.527 ( -0.627 -0.627 5.050) 5.127 7.573 ( -5.781 -5.781 -2.991) 8.705 7.758 ( -2.778 -2.778 2.755) 4.799 7.987 ( -2.670 -2.670 3.167) 4.928 8.051 ( -3.900 -3.900 5.613) 7.869 8.314 ( 1.587 1.587 1.331) 2.609 8.324 ( 4.158 4.158 1.357) 6.034 8.706 ( 4.232 4.232 -0.321) 5.994 8.718 ( 3.741 3.741 1.363) 5.463 8.996 ( -1.539 -1.539 -1.838) 2.848 9.002 ( -0.869 -0.869 -1.775) 2.159======================= Grid point 119 (40/59) =======================q-point: (-0.25 -0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.682 ( 1.254 -0.665 0.503) 1.506 1.745 ( -2.505 -0.621 -13.079) 13.332 1.843 ( -5.986 -5.175 -13.822) 15.927 2.123 ( 3.215 1.851 4.409) 5.762 2.231 ( 2.442 -4.038 3.316) 5.767 2.353 ( -4.018 2.954 1.420) 5.185 2.552 ( -4.189 -2.798 0.081) 5.038 2.703 ( 2.115 0.387 4.103) 4.633 2.828 ( 3.088 1.634 -1.625) 3.853 2.960 ( -1.083 -0.075 2.281) 2.527 3.046 ( 0.798 -0.243 4.525) 4.601 3.099 ( -1.282 3.717 9.437) 10.223 3.431 ( 7.071 -2.688 2.124) 7.857 3.572 ( -8.278 -4.637 -15.797) 18.427 3.698 ( 2.446 6.590 5.832) 9.134 3.921 ( 5.936 -0.560 2.195) 6.353 4.032 ( -2.489 -0.637 3.559) 4.390 4.371 ( -1.321 1.121 0.363) 1.771 5.399 ( 1.225 1.717 -0.820) 2.263 5.477 ( -0.449 -2.383 0.705) 2.525 5.555 ( 2.036 -0.777 -4.811) 5.281 5.604 ( -1.000 1.554 -4.793) 5.137 5.840 ( 2.699 3.199 -4.886) 6.433 5.926 ( -0.145 -0.135 -5.116) 5.120 5.993 ( 1.576 -3.893 -3.211) 5.287 6.132 ( -4.111 0.769 -3.910) 5.726 6.450 ( -2.942 -2.238 -5.532) 6.654 6.681 ( 6.088 -0.706 0.687) 6.167 6.771 ( 1.093 1.433 5.144) 5.451 6.801 ( -0.002 3.152 0.045) 3.152 7.361 ( -7.632 -4.238 4.431) 9.790 7.459 ( -2.520 -3.720 1.340) 4.689 7.583 ( -3.309 -0.135 1.896) 3.816 7.769 ( -1.375 -1.170 2.188) 2.837 7.982 ( -3.116 -0.666 -0.539) 3.232 8.047 ( -6.546 -2.900 0.562) 7.182 8.314 ( 6.137 -0.658 0.486) 6.191 8.431 ( 1.142 4.652 0.824) 4.860 8.733 ( 3.565 0.582 0.208) 3.618 8.797 ( 2.993 3.965 1.695) 5.249 8.938 ( 1.382 -3.538 0.824) 3.887 9.019 ( -1.156 2.260 0.039) 2.539======================= Grid point 120 (41/59) =======================q-point: (-0.12 -0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.523 ( -6.476 -0.000 -16.001) 17.262 1.540 ( -8.603 -0.000 -16.780) 18.857 1.726 ( -0.272 0.000 3.334) 3.345 2.180 ( -3.806 -0.000 -1.884) 4.247 2.246 ( 4.331 0.000 5.416) 6.934 2.397 ( -1.214 -0.000 1.258) 1.748 2.510 ( -6.047 -0.000 -2.262) 6.456 2.732 ( 7.070 0.000 -0.115) 7.071 2.863 ( 1.368 0.000 1.737) 2.211 2.915 ( -2.228 -0.000 -3.612) 4.244 3.153 ( 3.367 0.000 5.129) 6.135 3.271 ( -8.021 -0.000 -15.284) 17.261 3.294 ( -0.574 0.000 8.460) 8.480 3.398 ( 6.457 0.000 -1.626) 6.659 3.825 ( 3.386 0.000 2.415) 4.160 3.948 ( 5.892 0.000 4.867) 7.643 4.110 ( -3.689 -0.000 5.275) 6.437 4.364 ( -1.669 -0.000 -1.355) 2.150 5.409 ( 3.189 0.000 -2.258) 3.907 5.449 ( 0.581 0.000 1.612) 1.714 5.515 ( 1.371 0.000 -0.649) 1.517 5.592 ( -2.616 -0.000 2.137) 3.378 5.791 ( 3.009 0.000 -5.290) 6.086 5.874 ( -1.065 -0.000 -1.555) 1.884 5.917 ( 1.132 0.000 -1.492) 1.873 6.098 ( -6.156 -0.000 -1.756) 6.402 6.304 ( -5.457 -0.000 -10.206) 11.573 6.704 ( 5.656 0.000 1.300) 5.804 6.804 ( 1.690 0.000 -0.320) 1.720 6.893 ( 2.538 0.000 7.441) 7.862 7.325 ( -7.226 -0.000 -2.504) 7.647 7.538 ( -3.047 0.000 8.403) 8.938 7.590 ( -1.889 -0.000 -0.171) 1.896 7.781 ( 0.443 0.000 1.260) 1.336 7.948 ( -4.655 -0.000 -3.292) 5.702 8.005 ( -8.936 -0.000 -1.957) 9.148 8.308 ( 5.077 0.000 -0.899) 5.156 8.473 ( 2.491 0.000 0.452) 2.531 8.756 ( 3.248 0.000 2.145) 3.892 8.850 ( 3.687 0.000 -0.596) 3.735 8.934 ( 1.153 0.000 3.295) 3.490 9.043 ( 0.470 0.000 0.706) 0.849======================= Grid point 127 (42/59) =======================q-point: (-0.25 -0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.448 ( -3.446 -3.446 -18.613) 19.240 1.498 ( -6.446 -6.446 -18.070) 20.240 1.725 ( -0.160 -0.160 3.251) 3.259 2.130 ( -2.350 -2.350 -5.431) 6.367 2.317 ( 0.439 0.439 2.866) 2.933 2.363 ( 0.748 0.748 3.097) 3.273 2.464 ( -4.278 -4.278 -2.017) 6.377 2.817 ( 2.950 2.950 -4.270) 5.971 2.833 ( 3.320 3.320 3.371) 5.780 2.923 ( -0.446 -0.446 0.912) 1.109 3.171 ( -2.641 -2.641 -11.299) 11.900 3.235 ( -1.014 -1.014 2.314) 2.723 3.242 ( 2.189 2.189 9.048) 9.562 3.480 ( 0.200 0.200 -2.855) 2.869 3.838 ( 5.404 5.404 2.878) 8.166 4.018 ( -0.361 -0.361 5.916) 5.938 4.059 ( -1.412 -1.412 4.770) 5.172 4.350 ( -0.691 -0.691 -1.920) 2.154 5.416 ( 1.907 1.907 -0.369) 2.722 5.484 ( -2.126 -2.126 0.020) 3.006 5.532 ( 1.957 1.957 -0.418) 2.800 5.559 ( 0.203 0.203 0.814) 0.864 5.813 ( 2.826 2.826 -4.714) 6.179 5.861 ( -0.780 -0.780 -2.169) 2.434 5.969 ( -1.442 -1.442 -1.216) 2.374 6.012 ( -2.691 -2.691 -3.362) 5.078 6.261 ( -3.593 -3.593 -10.944) 12.066 6.767 ( 3.688 3.688 0.907) 5.294 6.800 ( 2.242 2.242 0.948) 3.309 6.919 ( 0.397 0.397 7.035) 7.057 7.261 ( -5.727 -5.727 -2.263) 8.409 7.513 ( -1.984 -1.984 10.512) 10.880 7.577 ( -0.679 -0.679 0.211) 0.983 7.791 ( -0.106 -0.106 1.748) 1.755 7.898 ( -2.256 -2.256 -4.434) 5.463 7.939 ( -4.741 -4.741 -3.341) 7.491 8.351 ( 1.155 1.155 -2.077) 2.642 8.495 ( 4.081 4.081 1.092) 5.874 8.791 ( 1.963 1.963 1.717) 3.265 8.835 ( 0.102 0.102 2.186) 2.191 8.987 ( 0.830 0.830 0.976) 1.527 9.032 ( 0.881 0.881 1.875) 2.252======================= Grid point 128 (43/59) =======================q-point: (-0.12 -0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.128 ( -7.185 -0.000 -21.114) 22.303 1.139 ( -8.079 -0.000 -20.485) 22.020 1.790 ( -0.173 0.000 5.331) 5.334 1.882 ( -10.661 -0.000 -23.226) 25.556 2.350 ( 0.498 0.000 1.638) 1.712 2.407 ( -0.256 0.000 0.995) 1.027 2.415 ( -1.771 -0.000 0.394) 1.815 2.786 ( 3.391 0.000 -2.698) 4.333 2.819 ( -0.434 -0.000 -3.525) 3.551 2.935 ( -3.365 -0.000 -9.757) 10.322 3.033 ( 6.976 0.000 6.758) 9.712 3.323 ( 5.197 0.000 1.551) 5.424 3.392 ( 1.352 0.000 0.934) 1.644 3.435 ( -2.924 -0.000 6.955) 7.545 3.887 ( 2.749 0.000 -1.023) 2.933 4.085 ( 4.126 0.000 3.028) 5.118 4.135 ( -0.706 0.000 3.790) 3.855 4.299 ( -4.361 -0.000 -2.317) 4.938 5.417 ( 1.790 0.000 -1.883) 2.598 5.444 ( -1.555 -0.000 -1.079) 1.893 5.594 ( 2.940 0.000 6.116) 6.786 5.633 ( -1.614 0.000 7.569) 7.739 5.766 ( 2.578 0.000 -4.065) 4.814 5.848 ( -1.401 -0.000 0.705) 1.569 5.918 ( 1.243 0.000 -0.642) 1.399 5.987 ( -5.911 -0.000 -0.172) 5.913 6.069 ( -4.764 -0.000 -9.700) 10.807 6.800 ( 5.784 0.000 -0.107) 5.785 6.837 ( 1.909 0.000 0.141) 1.915 7.020 ( 0.119 0.000 7.037) 7.038 7.169 ( -6.552 -0.000 -3.621) 7.486 7.556 ( 0.582 -0.000 -2.613) 2.677 7.633 ( 3.585 0.000 1.363) 3.835 7.769 ( -5.075 -0.000 -8.595) 9.981 7.834 ( -0.320 0.000 5.554) 5.563 7.897 ( -8.944 -0.000 5.729) 10.622 8.315 ( 1.445 0.000 -3.694) 3.967 8.540 ( 3.830 0.000 0.630) 3.881 8.841 ( 2.763 0.000 2.702) 3.865 8.867 ( 0.419 0.000 0.860) 0.957 8.995 ( 1.431 0.000 -0.061) 1.432 9.068 ( 0.205 0.000 1.757) 1.769======================= Grid point 136 (44/59) =======================q-point: (-0.12 -0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.728 ( 0.000 -0.000 -23.840) 23.840 0.728 ( 0.000 -0.000 -23.840) 23.840 1.295 ( 0.000 -0.000 -38.994) 38.994 1.873 ( -0.000 0.000 5.668) 5.668 2.362 ( -0.000 0.000 0.877) 0.877 2.421 ( -0.000 0.000 0.640) 0.640 2.421 ( -0.000 0.000 0.640) 0.640 2.778 ( 0.000 -0.000 -1.777) 1.777 2.778 ( 0.000 -0.000 -1.777) 1.777 2.820 ( 0.000 -0.000 -3.381) 3.381 3.142 ( 0.000 -0.000 -3.131) 3.131 3.382 ( -0.000 0.000 5.242) 5.242 3.479 ( -0.000 0.000 4.746) 4.746 3.479 ( -0.000 0.000 4.746) 4.746 3.878 ( 0.000 -0.000 -1.749) 1.749 4.144 ( 0.000 -0.000 -7.755) 7.755 4.190 ( -0.000 0.000 2.312) 2.312 4.190 ( -0.000 0.000 2.312) 2.312 5.403 ( 0.000 -0.000 -1.578) 1.578 5.403 ( 0.000 -0.000 -1.578) 1.578 5.719 ( 0.000 -0.000 -3.628) 3.628 5.743 ( -0.000 0.000 7.844) 7.844 5.743 ( -0.000 0.000 7.844) 7.844 5.859 ( -0.000 0.000 1.896) 1.896 5.878 ( 0.000 -0.000 -8.392) 8.392 5.962 ( -0.000 0.000 3.821) 3.821 5.962 ( -0.000 0.000 3.821) 3.821 6.845 ( 0.000 -0.000 -1.181) 1.181 6.845 ( 0.000 -0.000 -1.181) 1.181 7.055 ( 0.000 -0.000 -3.534) 3.534 7.125 ( -0.000 0.000 7.298) 7.298 7.525 ( 0.000 -0.000 -2.984) 2.984 7.587 ( 0.000 -0.000 -9.393) 9.393 7.587 ( 0.000 -0.000 -9.393) 9.393 7.900 ( -0.000 0.000 2.776) 2.776 8.018 ( -0.000 0.000 18.935) 18.935 8.263 ( 0.000 -0.000 -4.375) 4.375 8.573 ( -0.000 0.000 0.027) 0.027 8.906 ( -0.000 0.000 2.410) 2.410 8.906 ( -0.000 0.000 2.410) 2.410 8.955 ( 0.000 -0.000 -5.433) 5.433 9.092 ( -0.000 0.000 1.405) 1.405======================= Grid point 155 (45/59) =======================q-point: ( 0.25 -0.75 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 46Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.738 ( -0.073 -0.073 0.000) 0.103 1.738 ( 0.073 0.073 0.000) 0.103 2.224 ( -1.144 -1.144 0.000) 1.618 2.224 ( 1.144 1.144 0.000) 1.618 2.244 ( -3.015 -3.015 -0.000) 4.263 2.244 ( 3.015 3.015 -0.000) 4.263 2.633 ( -3.622 -3.622 0.000) 5.122 2.633 ( 3.622 3.622 0.000) 5.122 2.812 ( -1.619 -1.619 0.000) 2.289 2.812 ( 1.619 1.619 0.000) 2.289 3.184 ( -3.167 -3.167 0.000) 4.479 3.184 ( 3.167 3.167 0.000) 4.479 3.344 ( -2.443 -2.443 0.000) 3.455 3.344 ( 2.443 2.443 0.000) 3.455 3.930 ( -3.459 -3.459 -0.000) 4.892 3.930 ( 3.459 3.459 -0.000) 4.892 4.155 ( -4.475 -4.475 0.000) 6.328 4.155 ( 4.475 4.475 0.000) 6.328 5.376 ( -0.631 -0.631 0.000) 0.892 5.376 ( 0.631 0.631 0.000) 0.892 5.662 ( -0.542 -0.542 0.000) 0.766 5.662 ( 0.542 0.542 0.000) 0.766 5.716 ( -2.644 -2.644 0.000) 3.740 5.716 ( 2.644 2.644 0.000) 3.740 6.091 ( -0.629 -0.629 0.000) 0.890 6.091 ( 0.629 0.629 0.000) 0.890 6.656 ( -3.206 -3.206 -0.000) 4.534 6.656 ( 3.206 3.206 -0.000) 4.534 6.676 ( -0.795 -0.795 0.000) 1.124 6.676 ( 0.795 0.795 0.000) 1.124 7.660 ( -0.440 -0.440 0.000) 0.623 7.660 ( 0.440 0.440 -0.000) 0.623 7.702 ( -1.340 -1.340 0.000) 1.895 7.702 ( 1.340 1.340 0.000) 1.895 8.314 ( -4.591 -4.591 -0.000) 6.493 8.314 ( 4.591 4.591 -0.000) 6.493 8.383 ( -0.701 -0.701 0.000) 0.992 8.383 ( 0.701 0.701 0.000) 0.992 8.449 ( -5.433 -5.433 0.000) 7.683 8.449 ( 5.433 5.433 0.000) 7.683 8.935 ( -0.297 -0.297 0.000) 0.420 8.935 ( 0.297 0.297 0.000) 0.420======================= Grid point 162 (46/59) =======================q-point: (-0.25 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 95Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.340 ( 17.399 0.000 0.000) 17.399 1.403 ( 20.460 0.000 0.000) 20.460 1.924 ( 0.508 0.000 0.000) 0.508 2.319 ( 5.948 0.000 0.000) 5.948 2.361 ( -1.066 -0.000 -0.000) 1.066 2.431 ( 2.170 0.000 0.000) 2.170 2.459 ( -3.037 -0.000 -0.000) 3.037 2.624 ( -3.758 -0.000 -0.000) 3.758 2.798 ( 16.938 0.000 0.000) 16.938 2.829 ( -5.228 -0.000 -0.000) 5.228 2.852 ( -3.083 -0.000 -0.000) 3.083 2.935 ( -9.853 -0.000 -0.000) 9.853 3.314 ( 16.881 0.000 0.000) 16.881 3.402 ( -9.377 -0.000 -0.000) 9.377 3.785 ( -9.076 -0.000 -0.000) 9.076 3.956 ( -0.394 -0.000 -0.000) 0.394 4.078 ( -0.230 -0.000 -0.000) 0.230 4.433 ( -0.969 -0.000 -0.000) 0.969 5.426 ( 0.484 0.000 0.000) 0.484 5.511 ( -2.375 -0.000 -0.000) 2.375 5.740 ( -2.097 -0.000 -0.000) 2.097 5.822 ( 7.513 0.000 0.000) 7.513 5.919 ( -1.630 -0.000 -0.000) 1.630 6.004 ( 5.633 0.000 0.000) 5.633 6.156 ( 2.374 0.000 0.000) 2.374 6.177 ( 5.416 0.000 0.000) 5.416 6.439 ( 5.944 0.000 0.000) 5.944 6.447 ( -3.216 -0.000 -0.000) 3.216 6.670 ( -3.853 -0.000 -0.000) 3.853 7.047 ( -3.633 -0.000 -0.000) 3.633 7.390 ( -0.930 -0.000 -0.000) 0.930 7.422 ( 3.212 0.000 0.000) 3.212 7.653 ( 3.027 0.000 0.000) 3.027 7.693 ( -3.856 -0.000 -0.000) 3.856 7.991 ( -8.967 -0.000 -0.000) 8.967 8.120 ( 0.054 0.000 0.000) 0.054 8.128 ( -6.627 -0.000 -0.000) 6.627 8.226 ( 15.170 0.000 0.000) 15.170 8.676 ( -4.929 -0.000 -0.000) 4.929 8.712 ( 1.206 0.000 0.000) 1.206 9.016 ( -3.257 -0.000 -0.000) 3.257 9.186 ( -2.736 -0.000 -0.000) 2.736======================= Grid point 170 (47/59) =======================q-point: (-0.38 0.38 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.593 ( 12.712 -2.821 0.000) 13.021 1.729 ( 14.423 -4.192 0.000) 15.020 1.938 ( 1.305 -2.036 -0.000) 2.418 2.309 ( -4.450 2.951 -0.000) 5.340 2.355 ( -0.322 -1.189 -0.000) 1.231 2.408 ( -2.675 -1.017 -0.000) 2.862 2.455 ( 0.201 -0.324 -0.000) 0.382 2.538 ( -4.965 2.709 -0.000) 5.656 2.744 ( -5.991 -1.633 -0.000) 6.210 2.786 ( -7.006 -0.440 -0.000) 7.020 2.875 ( 3.504 -1.390 0.000) 3.770 3.093 ( 13.302 -3.207 0.000) 13.683 3.234 ( -4.987 5.118 -0.000) 7.146 3.571 ( 4.727 1.310 0.000) 4.905 3.651 ( 7.032 3.597 0.000) 7.898 3.948 ( -2.777 -0.641 -0.000) 2.850 4.087 ( -1.654 -4.443 -0.000) 4.741 4.357 ( -4.112 4.885 0.000) 6.385 5.436 ( -0.427 -1.279 -0.000) 1.349 5.480 ( -2.177 -0.347 -0.000) 2.204 5.732 ( 0.248 -1.163 -0.000) 1.189 5.849 ( -0.235 3.553 0.000) 3.560 5.944 ( 3.862 -0.922 0.000) 3.971 6.037 ( 2.998 3.736 0.000) 4.791 6.214 ( 3.383 -1.666 0.000) 3.771 6.269 ( 4.666 -0.947 0.000) 4.761 6.402 ( -0.686 0.750 0.000) 1.017 6.520 ( -1.628 0.423 -0.000) 1.682 6.674 ( 3.954 -6.061 -0.000) 7.237 6.996 ( -4.883 -0.420 -0.000) 4.901 7.346 ( -0.358 1.821 0.000) 1.856 7.471 ( -0.546 -0.303 -0.000) 0.624 7.600 ( -5.931 -2.668 -0.000) 6.504 7.712 ( -5.721 -5.704 -0.000) 8.078 7.888 ( -3.724 -0.969 -0.000) 3.848 8.006 ( -6.116 1.448 -0.000) 6.285 8.177 ( 6.555 0.376 0.000) 6.566 8.377 ( 3.600 2.468 0.000) 4.365 8.632 ( 6.042 3.713 0.000) 7.092 8.728 ( 1.795 1.386 0.000) 2.268 8.994 ( -3.167 -3.660 -0.000) 4.840 9.126 ( -4.171 1.127 -0.000) 4.321======================= Grid point 171 (48/59) =======================q-point: (-0.25 0.38 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.578 ( 11.713 0.000 0.940) 11.750 1.717 ( 17.014 0.000 3.438) 17.358 1.935 ( 1.196 0.000 0.668) 1.370 2.255 ( -3.431 -0.000 -5.807) 6.745 2.306 ( -4.452 -0.000 -7.361) 8.603 2.408 ( -3.269 -0.000 1.655) 3.664 2.517 ( 1.263 0.000 5.287) 5.436 2.590 ( -3.532 -0.000 4.093) 5.406 2.716 ( -3.574 -0.000 -0.489) 3.607 2.830 ( -6.390 -0.000 3.755) 7.411 2.894 ( -0.351 0.000 5.122) 5.134 3.072 ( 13.465 0.000 0.576) 13.477 3.278 ( -5.176 -0.000 -0.076) 5.176 3.573 ( 11.775 0.000 0.106) 11.776 3.711 ( 1.861 0.000 2.279) 2.942 3.932 ( -3.745 -0.000 0.095) 3.746 4.034 ( -2.818 -0.000 -2.544) 3.796 4.404 ( -3.262 -0.000 0.797) 3.358 5.421 ( -0.200 -0.000 -0.513) 0.551 5.477 ( -2.197 -0.000 -0.032) 2.197 5.689 ( 0.112 -0.000 -4.253) 4.254 5.825 ( 0.148 -0.000 -6.702) 6.704 5.935 ( 3.799 0.000 -0.050) 3.799 6.028 ( 1.913 0.000 -5.037) 5.389 6.158 ( 2.829 0.000 -6.336) 6.938 6.243 ( 4.750 0.000 -1.024) 4.859 6.443 ( -1.382 -0.000 2.848) 3.165 6.503 ( 5.793 0.000 -0.547) 5.819 6.646 ( -1.176 -0.000 2.155) 2.455 6.986 ( -3.790 -0.000 -1.206) 3.978 7.353 ( -2.233 -0.000 -2.294) 3.202 7.435 ( -1.252 -0.000 0.095) 1.256 7.639 ( -5.392 -0.000 1.053) 5.494 7.669 ( -3.456 -0.000 4.117) 5.375 7.932 ( -4.734 -0.000 5.677) 7.392 8.043 ( -7.132 -0.000 3.215) 7.823 8.187 ( 5.940 0.000 0.832) 5.998 8.402 ( 5.552 0.000 0.933) 5.629 8.675 ( 5.362 0.000 0.877) 5.433 8.726 ( 1.870 0.000 -0.768) 2.021 8.954 ( -3.833 -0.000 -1.041) 3.972 9.117 ( -3.395 -0.000 -2.271) 4.085======================= Grid point 177 (49/59) =======================q-point: ( 0.50 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 87Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.777 ( 4.307 1.798 0.000) 4.667 1.777 ( 1.798 4.307 0.000) 4.667 2.131 ( 8.318 -7.872 0.000) 11.453 2.131 ( -7.872 8.318 0.000) 11.453 2.379 ( -0.611 -2.908 -0.000) 2.971 2.379 ( -2.908 -0.611 -0.000) 2.971 2.460 ( -0.946 -1.099 0.000) 1.450 2.460 ( -1.099 -0.946 -0.000) 1.450 2.721 ( -3.828 -4.231 -0.000) 5.706 2.721 ( -4.231 -3.828 -0.000) 5.706 3.013 ( 5.731 -1.462 0.000) 5.915 3.013 ( -1.462 5.731 0.000) 5.915 3.386 ( 8.042 -4.126 0.000) 9.039 3.386 ( -4.126 8.042 0.000) 9.039 3.856 ( 8.227 -2.200 0.000) 8.516 3.856 ( -2.200 8.227 0.000) 8.516 4.194 ( 0.691 -3.045 0.000) 3.122 4.194 ( -3.045 0.691 0.000) 3.122 5.454 ( -1.170 -1.440 -0.000) 1.855 5.454 ( -1.440 -1.170 -0.000) 1.855 5.780 ( 1.914 -1.385 0.000) 2.362 5.780 ( -1.385 1.914 0.000) 2.362 6.005 ( 3.288 2.820 0.000) 4.332 6.005 ( 2.820 3.288 0.000) 4.332 6.284 ( 0.736 0.440 0.000) 0.857 6.284 ( 0.440 0.736 0.000) 0.857 6.440 ( 0.767 -0.222 0.000) 0.798 6.440 ( -0.222 0.767 0.000) 0.798 6.871 ( 2.960 -7.275 -0.000) 7.854 6.871 ( -7.275 2.960 -0.000) 7.854 7.382 ( 0.582 -1.451 -0.000) 1.563 7.382 ( -1.451 0.582 0.000) 1.563 7.648 ( -5.457 -7.495 -0.000) 9.271 7.648 ( -7.495 -5.457 -0.000) 9.271 7.914 ( 0.019 -3.504 -0.000) 3.504 7.914 ( -3.504 0.019 -0.000) 3.504 8.294 ( 7.430 -1.032 0.000) 7.502 8.294 ( -1.032 7.430 0.000) 7.502 8.704 ( 6.335 2.389 0.000) 6.771 8.704 ( 2.389 6.335 0.000) 6.771 9.040 ( -0.004 -5.268 -0.000) 5.268 9.040 ( -5.268 -0.004 -0.000) 5.268======================= Grid point 179 (50/59) =======================q-point: (-0.38 0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.726 ( 6.144 -0.638 -2.960) 6.850 1.897 ( 5.479 3.476 3.245) 7.255 2.025 ( 8.516 -5.412 0.610) 10.108 2.191 ( -4.022 1.711 -5.451) 6.987 2.258 ( -2.897 -1.948 -8.901) 9.561 2.331 ( -5.014 1.759 -0.522) 5.340 2.516 ( -1.112 -0.482 4.283) 4.451 2.530 ( -2.537 0.252 6.297) 6.794 2.682 ( -4.679 -4.086 5.448) 8.262 2.743 ( -5.438 -1.075 7.401) 9.247 2.960 ( 6.824 -1.291 -0.908) 7.004 3.112 ( -2.942 5.026 -2.356) 6.283 3.338 ( 10.438 -2.198 2.627) 10.986 3.541 ( -2.756 6.581 3.351) 7.883 3.821 ( 3.684 -0.978 -2.069) 4.337 3.894 ( -2.756 -0.603 -0.167) 2.826 4.070 ( 4.227 -4.306 -3.374) 6.913 4.309 ( -3.774 4.562 2.672) 6.496 5.419 ( -0.733 -0.758 -0.587) 1.207 5.451 ( -2.357 -1.279 0.772) 2.791 5.719 ( 2.248 -1.344 -4.061) 4.833 5.786 ( -1.969 2.166 -4.383) 5.270 5.982 ( 3.869 2.168 -3.815) 5.850 6.053 ( 1.183 0.153 -2.241) 2.538 6.187 ( 2.444 1.312 -7.878) 8.352 6.288 ( 0.881 -0.410 -5.463) 5.549 6.428 ( 0.379 0.818 3.390) 3.508 6.556 ( 1.047 0.844 6.828) 6.959 6.728 ( 5.370 -6.116 -2.283) 8.453 6.899 ( -5.911 2.794 -2.014) 6.841 7.313 ( -2.075 -0.913 -3.356) 4.050 7.444 ( -2.085 -2.367 1.417) 3.458 7.524 ( -7.375 -2.590 1.339) 7.930 7.645 ( -5.445 -3.459 5.476) 8.461 7.903 ( -0.795 -1.751 4.094) 4.523 7.953 ( -4.396 0.376 3.103) 5.394 8.292 ( 7.444 -0.108 0.635) 7.472 8.398 ( 0.315 5.021 1.017) 5.132 8.740 ( 4.702 1.570 -0.260) 4.964 8.768 ( 4.228 3.195 0.304) 5.308 8.948 ( -0.988 -5.317 -0.907) 5.484 9.045 ( -4.766 1.567 -1.129) 5.142======================= Grid point 180 (51/59) =======================q-point: (-0.25 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.684 ( 3.973 0.000 -1.666) 4.308 1.901 ( 4.273 0.000 -6.605) 7.867 1.988 ( 0.704 -0.000 -7.327) 7.361 2.103 ( 3.010 0.000 -1.244) 3.257 2.152 ( -3.348 -0.000 -0.176) 3.353 2.364 ( -4.075 -0.000 0.817) 4.156 2.525 ( -4.815 -0.000 0.449) 4.835 2.637 ( -1.610 0.000 5.568) 5.797 2.777 ( 1.541 0.000 10.267) 10.382 2.860 ( -0.538 0.000 5.814) 5.839 2.979 ( -0.277 0.000 6.606) 6.612 3.088 ( -1.721 -0.000 -4.561) 4.875 3.375 ( 10.148 0.000 3.214) 10.645 3.659 ( 1.033 0.000 5.502) 5.598 3.727 ( -5.425 -0.000 -9.217) 10.695 3.928 ( -2.796 -0.000 4.256) 5.092 3.971 ( 6.577 0.000 -4.020) 7.708 4.374 ( -2.406 -0.000 1.388) 2.778 5.415 ( -0.167 -0.000 0.212) 0.270 5.447 ( -1.940 -0.000 0.399) 1.980 5.632 ( 2.774 0.000 -5.978) 6.591 5.714 ( -0.420 -0.000 -7.020) 7.032 5.959 ( 2.597 0.000 -4.254) 4.984 5.975 ( 2.337 0.000 -4.362) 4.948 6.061 ( 0.981 -0.000 -9.299) 9.351 6.205 ( -2.778 -0.000 -5.203) 5.898 6.471 ( -0.041 0.000 0.740) 0.741 6.642 ( 8.148 0.000 3.331) 8.803 6.689 ( 0.697 0.000 4.032) 4.092 6.885 ( -3.467 -0.000 -4.118) 5.383 7.275 ( -6.856 -0.000 1.252) 6.970 7.413 ( -1.792 -0.000 0.467) 1.851 7.556 ( -6.681 -0.000 2.063) 6.992 7.704 ( -2.121 -0.000 5.053) 5.480 7.961 ( -2.740 -0.000 3.999) 4.848 7.995 ( -5.192 -0.000 2.415) 5.726 8.302 ( 7.011 0.000 0.696) 7.046 8.456 ( 1.760 0.000 1.154) 2.105 8.735 ( 2.385 0.000 -0.721) 2.492 8.827 ( 7.905 0.000 1.711) 8.088 8.881 ( -3.683 -0.000 -0.479) 3.714 9.043 ( -2.664 -0.000 -0.844) 2.794======================= Grid point 187 (52/59) =======================q-point: (-0.38 -0.38 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.718 ( 0.934 0.934 -3.160) 3.424 1.925 ( 0.842 0.842 -11.772) 11.832 1.986 ( -3.143 -3.143 -13.886) 14.580 2.089 ( 1.871 1.871 3.978) 4.777 2.258 ( 1.545 1.545 3.271) 3.934 2.259 ( -0.861 -0.861 1.018) 1.587 2.482 ( -4.579 -4.579 -0.051) 6.476 2.620 ( 0.484 0.484 7.525) 7.556 2.801 ( -0.856 -0.856 11.867) 11.929 2.838 ( -1.995 -1.995 12.169) 12.492 3.007 ( 2.647 2.647 -2.520) 4.513 3.050 ( 0.284 0.284 -2.415) 2.448 3.499 ( 5.161 5.161 2.202) 7.624 3.628 ( 2.448 2.448 5.642) 6.619 3.683 ( -3.579 -3.579 -8.625) 10.000 3.866 ( -4.024 -4.024 2.247) 6.118 4.071 ( 1.606 1.606 -4.185) 4.761 4.343 ( 1.320 1.320 2.762) 3.334 5.409 ( -0.059 -0.059 0.244) 0.258 5.435 ( -1.740 -1.740 1.179) 2.728 5.677 ( 1.242 1.242 -5.802) 6.062 5.691 ( 0.534 0.534 -5.931) 5.978 5.962 ( 3.174 3.174 -5.076) 6.776 6.010 ( 0.186 0.186 -4.885) 4.892 6.079 ( -0.483 -0.483 -8.078) 8.106 6.170 ( -1.692 -1.692 -7.271) 7.655 6.475 ( 0.370 0.370 -0.488) 0.715 6.685 ( 0.551 0.551 7.582) 7.622 6.787 ( 1.105 1.105 -3.150) 3.516 6.789 ( 1.511 1.511 0.374) 2.169 7.213 ( -5.096 -5.096 -0.672) 7.238 7.414 ( -4.119 -4.119 -0.399) 5.839 7.489 ( -1.462 -1.462 4.543) 4.991 7.688 ( -1.484 -1.484 5.655) 6.032 7.939 ( -0.939 -0.939 2.090) 2.476 7.957 ( -2.191 -2.191 3.044) 4.344 8.373 ( 2.028 2.028 -0.038) 2.868 8.456 ( 4.223 4.223 1.953) 6.284 8.782 ( 0.849 0.849 -0.974) 1.546 8.791 ( 0.823 0.823 0.263) 1.193 8.950 ( -1.079 -1.079 0.406) 1.579 8.993 ( 0.330 0.330 0.841) 0.962======================= Grid point 188 (53/59) =======================q-point: (-0.25 -0.38 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.688 ( 0.189 -0.000 -5.258) 5.261 1.705 ( -2.524 -0.000 -16.858) 17.046 1.722 ( -3.456 -0.000 -12.573) 13.039 2.157 ( -0.560 -0.000 0.707) 0.902 2.262 ( 5.893 0.000 3.540) 6.875 2.343 ( -1.697 -0.000 2.505) 3.025 2.436 ( -6.301 -0.000 -0.183) 6.303 2.754 ( 3.209 0.000 8.675) 9.249 2.900 ( 3.208 0.000 -1.383) 3.493 2.933 ( -1.177 -0.000 0.223) 1.198 3.063 ( 1.134 0.000 8.036) 8.116 3.091 ( -2.459 0.000 11.612) 11.870 3.419 ( -6.088 -0.000 -17.450) 18.481 3.539 ( 7.742 0.000 -2.274) 8.069 3.806 ( 3.829 0.000 8.626) 9.438 3.897 ( -5.743 -0.000 6.820) 8.916 4.021 ( 1.213 0.000 -2.084) 2.411 4.373 ( 0.406 0.000 -0.515) 0.656 5.427 ( 0.091 0.000 1.498) 1.500 5.436 ( -1.047 -0.000 1.276) 1.650 5.594 ( 3.048 0.000 -5.293) 6.108 5.618 ( 0.197 -0.000 -5.535) 5.539 5.918 ( 0.371 -0.000 -5.688) 5.700 5.928 ( 3.004 0.000 -6.209) 6.897 5.969 ( 0.770 -0.000 -3.130) 3.224 6.062 ( -5.136 -0.000 -5.162) 7.282 6.393 ( -2.126 -0.000 -9.194) 9.436 6.767 ( 5.166 0.000 1.978) 5.531 6.810 ( 1.596 0.000 6.763) 6.949 6.826 ( 0.372 0.000 -0.100) 0.385 7.195 ( -8.096 -0.000 3.619) 8.868 7.391 ( -2.559 -0.000 2.594) 3.644 7.542 ( -1.542 -0.000 3.310) 3.652 7.748 ( -0.418 0.000 3.648) 3.672 7.942 ( -2.251 -0.000 -1.774) 2.866 7.945 ( -2.996 -0.000 -1.474) 3.339 8.379 ( 2.606 0.000 -0.699) 2.698 8.519 ( 4.386 0.000 1.088) 4.519 8.770 ( 2.070 0.000 1.052) 2.322 8.819 ( -3.344 -0.000 0.833) 3.446 8.954 ( 3.338 0.000 2.394) 4.108 9.023 ( -0.569 -0.000 1.260) 1.382======================= Grid point 196 (54/59) =======================q-point: (-0.25 -0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 59Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.394 ( 0.000 -0.000 -20.650) 20.650 1.394 ( 0.000 -0.000 -20.650) 20.650 1.723 ( -0.000 0.000 3.117) 3.117 2.082 ( 0.000 -0.000 -10.767) 10.767 2.354 ( 0.000 -0.000 -0.534) 0.534 2.372 ( -0.000 0.000 2.569) 2.569 2.372 ( -0.000 0.000 2.569) 2.569 2.874 ( 0.000 -0.000 -4.282) 4.282 2.874 ( 0.000 -0.000 -4.282) 4.282 2.948 ( -0.000 0.000 11.094) 11.094 3.099 ( 0.000 -0.000 -17.006) 17.006 3.244 ( -0.000 0.000 11.162) 11.162 3.244 ( -0.000 0.000 11.162) 11.162 3.503 ( 0.000 -0.000 -7.754) 7.754 3.959 ( 0.000 -0.000 -3.732) 3.732 4.002 ( -0.000 0.000 10.150) 10.150 4.002 ( -0.000 0.000 10.150) 10.150 4.340 ( 0.000 -0.000 -4.387) 4.387 5.449 ( -0.000 0.000 0.491) 0.491 5.449 ( -0.000 0.000 0.491) 0.491 5.566 ( 0.000 -0.000 -0.600) 0.600 5.566 ( 0.000 -0.000 -0.600) 0.600 5.844 ( 0.000 -0.000 -2.484) 2.484 5.885 ( 0.000 -0.000 -7.223) 7.223 5.945 ( 0.000 -0.000 -1.356) 1.356 5.945 ( 0.000 -0.000 -1.356) 1.356 6.201 ( 0.000 -0.000 -12.374) 12.374 6.845 ( -0.000 0.000 0.835) 0.835 6.845 ( -0.000 0.000 0.835) 0.835 6.910 ( -0.000 0.000 7.099) 7.099 7.152 ( 0.000 -0.000 -0.959) 0.959 7.486 ( -0.000 0.000 13.332) 13.332 7.566 ( -0.000 0.000 0.945) 0.945 7.801 ( -0.000 0.000 3.555) 3.555 7.855 ( 0.000 -0.000 -6.819) 6.819 7.855 ( 0.000 -0.000 -6.819) 6.819 8.372 ( 0.000 -0.000 -2.357) 2.357 8.572 ( -0.000 0.000 0.303) 0.303 8.818 ( -0.000 0.000 2.803) 2.803 8.818 ( -0.000 0.000 2.803) 2.803 9.006 ( -0.000 0.000 1.528) 1.528 9.046 ( -0.000 0.000 1.516) 1.516======================= Grid point 240 (55/59) =======================q-point: (-0.38 0.38 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 94Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.745 ( 10.049 0.000 0.000) 10.049 1.926 ( -0.118 -0.000 -0.000) 0.118 1.934 ( 14.686 0.000 0.000) 14.686 2.283 ( -3.710 -0.000 -0.000) 3.710 2.330 ( -1.387 -0.000 -0.000) 1.387 2.353 ( -2.175 -0.000 -0.000) 2.175 2.432 ( -2.441 -0.000 -0.000) 2.441 2.496 ( -4.046 -0.000 -0.000) 4.046 2.610 ( -8.228 -0.000 -0.000) 8.228 2.662 ( -7.882 -0.000 -0.000) 7.882 2.954 ( 8.114 0.000 0.000) 8.114 3.193 ( -4.390 -0.000 -0.000) 4.390 3.285 ( 13.038 0.000 0.000) 13.038 3.570 ( -2.543 -0.000 -0.000) 2.543 3.845 ( 4.907 0.000 0.000) 4.907 3.866 ( -5.069 -0.000 -0.000) 5.069 4.055 ( 5.877 0.000 0.000) 5.877 4.335 ( -4.409 -0.000 -0.000) 4.409 5.412 ( -1.035 -0.000 -0.000) 1.035 5.439 ( -2.571 -0.000 -0.000) 2.571 5.737 ( 1.680 0.000 0.000) 1.680 5.839 ( -3.342 -0.000 -0.000) 3.342 6.014 ( 5.024 0.000 0.000) 5.024 6.093 ( 0.770 0.000 0.000) 0.770 6.267 ( 4.954 0.000 0.000) 4.954 6.327 ( 3.096 0.000 0.000) 3.096 6.431 ( 1.648 0.000 0.000) 1.648 6.487 ( -2.787 -0.000 -0.000) 2.787 6.686 ( 5.681 0.000 0.000) 5.681 6.924 ( -4.999 -0.000 -0.000) 4.999 7.383 ( 0.386 0.000 0.000) 0.386 7.399 ( -2.727 -0.000 -0.000) 2.727 7.503 ( -9.456 -0.000 -0.000) 9.456 7.538 ( -6.800 -0.000 -0.000) 6.800 7.853 ( -0.169 -0.000 -0.000) 0.169 7.937 ( -4.625 -0.000 -0.000) 4.625 8.287 ( 7.783 0.000 0.000) 7.783 8.430 ( 0.814 0.000 0.000) 0.814 8.757 ( 1.982 0.000 0.000) 1.982 8.796 ( 9.386 0.000 0.000) 9.386 8.902 ( -4.219 -0.000 -0.000) 4.219 9.067 ( -5.082 -0.000 -0.000) 5.082======================= Grid point 247 (56/59) =======================q-point: ( 0.50 -0.50 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 82Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.872 ( 3.472 2.447 0.000) 4.248 1.872 ( 2.447 3.472 0.000) 4.248 2.162 ( 7.534 -4.204 0.000) 8.628 2.162 ( -4.204 7.534 0.000) 8.628 2.333 ( -0.911 -1.294 -0.000) 1.583 2.333 ( -1.294 -0.911 -0.000) 1.583 2.422 ( -0.801 -1.388 -0.000) 1.603 2.422 ( -1.388 -0.801 0.000) 1.603 2.576 ( -5.099 -5.550 -0.000) 7.537 2.576 ( -5.550 -5.099 -0.000) 7.537 3.089 ( 6.125 -1.027 0.000) 6.211 3.089 ( -1.027 6.125 0.000) 6.211 3.472 ( 6.768 -0.012 0.000) 6.768 3.472 ( -0.012 6.768 0.000) 6.768 3.834 ( -3.373 -3.730 -0.000) 5.029 3.834 ( -3.730 -3.373 -0.000) 5.029 4.218 ( 3.948 0.118 0.000) 3.950 4.218 ( 0.118 3.948 0.000) 3.950 5.412 ( -1.077 -1.414 -0.000) 1.778 5.412 ( -1.414 -1.077 -0.000) 1.778 5.780 ( 1.468 -1.894 -0.000) 2.396 5.780 ( -1.894 1.468 -0.000) 2.396 6.075 ( 2.111 0.982 0.000) 2.328 6.075 ( 0.982 2.111 0.000) 2.328 6.332 ( 2.280 2.017 0.000) 3.044 6.332 ( 2.017 2.280 0.000) 3.044 6.449 ( 0.126 0.036 0.000) 0.131 6.449 ( 0.036 0.126 0.000) 0.131 6.818 ( 2.639 -4.612 -0.000) 5.313 6.818 ( -4.612 2.639 -0.000) 5.313 7.371 ( -0.089 -0.843 0.000) 0.848 7.371 ( -0.843 -0.089 0.000) 0.848 7.463 ( -4.741 -5.342 -0.000) 7.143 7.463 ( -5.342 -4.741 -0.000) 7.143 7.877 ( 0.662 -2.401 -0.000) 2.491 7.877 ( -2.401 0.662 -0.000) 2.491 8.393 ( 4.482 1.728 0.000) 4.804 8.393 ( 1.728 4.482 0.000) 4.804 8.800 ( 3.502 -0.271 0.000) 3.513 8.800 ( -0.271 3.502 0.000) 3.513 8.969 ( 1.619 -4.877 -0.000) 5.138 8.969 ( -4.877 1.619 -0.000) 5.138======================= Grid point 249 (57/59) =======================q-point: (-0.38 -0.50 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.795 ( 2.887 0.000 -5.787) 6.467 2.000 ( 3.704 0.000 5.255) 6.430 2.109 ( 5.796 0.000 -3.902) 6.987 2.154 ( -2.272 -0.000 -9.263) 9.537 2.217 ( 1.300 -0.000 -6.319) 6.451 2.288 ( -3.837 -0.000 0.285) 3.848 2.449 ( -5.240 -0.000 -1.180) 5.371 2.513 ( -0.085 0.000 7.893) 7.893 2.592 ( -1.982 0.000 11.758) 11.924 2.640 ( -5.984 -0.000 10.751) 12.304 3.057 ( 6.341 0.000 -2.216) 6.717 3.121 ( -1.606 -0.000 -3.174) 3.557 3.484 ( 10.167 0.000 3.314) 10.694 3.584 ( -0.009 0.000 4.636) 4.636 3.755 ( -4.636 -0.000 -4.739) 6.630 3.810 ( -6.837 -0.000 0.087) 6.838 4.146 ( 5.532 0.000 -4.573) 7.177 4.315 ( -0.293 0.000 3.483) 3.496 5.401 ( -0.686 -0.000 0.389) 0.789 5.409 ( -1.717 -0.000 0.461) 1.778 5.741 ( 1.904 0.000 -2.951) 3.512 5.771 ( -1.847 -0.000 -3.086) 3.597 6.052 ( 2.775 0.000 -2.845) 3.974 6.069 ( 0.732 -0.000 -3.638) 3.711 6.226 ( 1.216 -0.000 -10.400) 10.471 6.281 ( -0.938 -0.000 -8.451) 8.503 6.465 ( 2.397 0.000 2.955) 3.805 6.568 ( 0.034 0.000 8.407) 8.407 6.765 ( 5.377 0.000 -0.445) 5.396 6.849 ( -4.493 -0.000 -0.139) 4.495 7.258 ( -3.741 -0.000 -9.160) 9.894 7.369 ( -2.557 -0.000 0.680) 2.646 7.420 ( -4.068 -0.000 3.566) 5.410 7.566 ( -2.149 0.000 8.846) 9.103 7.884 ( 0.084 0.000 3.086) 3.087 7.904 ( -2.482 -0.000 2.556) 3.563 8.390 ( 4.709 0.000 -0.505) 4.736 8.461 ( 2.242 0.000 2.255) 3.180 8.782 ( 2.139 0.000 -0.912) 2.326 8.833 ( -3.579 -0.000 -0.989) 3.713 8.912 ( 4.557 0.000 0.289) 4.566 8.996 ( -3.399 -0.000 0.546) 3.442======================= Grid point 257 (58/59) =======================q-point: (-0.38 -0.38 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.735 ( 0.000 -0.000 -3.948) 3.948 1.934 ( 0.000 -0.000 -15.473) 15.473 1.934 ( 0.000 -0.000 -15.473) 15.473 2.122 ( -0.000 0.000 4.411) 4.411 2.284 ( -0.000 0.000 2.953) 2.953 2.284 ( -0.000 0.000 2.953) 2.953 2.369 ( 0.000 -0.000 -1.003) 1.003 2.640 ( -0.000 0.000 8.779) 8.779 2.788 ( -0.000 0.000 14.143) 14.143 2.788 ( -0.000 0.000 14.143) 14.143 3.057 ( 0.000 -0.000 -3.553) 3.553 3.057 ( 0.000 -0.000 -3.553) 3.553 3.594 ( 0.000 -0.000 -11.705) 11.705 3.685 ( 0.000 -0.000 -4.165) 4.165 3.693 ( -0.000 0.000 8.895) 8.895 3.693 ( -0.000 0.000 8.895) 8.895 4.097 ( 0.000 -0.000 -5.391) 5.391 4.370 ( -0.000 0.000 2.120) 2.120 5.407 ( -0.000 0.000 1.057) 1.057 5.407 ( -0.000 0.000 1.057) 1.057 5.700 ( 0.000 -0.000 -4.930) 4.930 5.700 ( 0.000 -0.000 -4.930) 4.930 6.022 ( 0.000 -0.000 -3.631) 3.631 6.022 ( 0.000 -0.000 -3.631) 3.631 6.059 ( 0.000 -0.000 -11.272) 11.272 6.132 ( 0.000 -0.000 -9.195) 9.195 6.487 ( 0.000 -0.000 -3.721) 3.721 6.691 ( -0.000 0.000 7.944) 7.944 6.817 ( -0.000 0.000 0.733) 0.733 6.817 ( -0.000 0.000 0.733) 0.733 7.112 ( 0.000 -0.000 -3.504) 3.504 7.352 ( -0.000 0.000 0.499) 0.499 7.465 ( -0.000 0.000 4.936) 4.936 7.668 ( -0.000 0.000 6.450) 6.450 7.924 ( -0.000 0.000 1.875) 1.875 7.924 ( -0.000 0.000 1.875) 1.875 8.408 ( 0.000 -0.000 -0.678) 0.678 8.532 ( -0.000 0.000 2.638) 2.638 8.786 ( 0.000 -0.000 -0.755) 0.755 8.786 ( 0.000 -0.000 -0.755) 0.755 8.939 ( -0.000 0.000 1.409) 1.409 9.003 ( -0.000 0.000 1.545) 1.545======================= Grid point 318 (59/59) =======================q-point: (-0.50 -0.50 0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 39Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.923 ( 0.000 -0.000 -7.710) 7.710 1.923 ( -0.000 0.000 7.710) 7.710 2.195 ( 0.000 -0.000 -0.000) 0.000 2.195 ( 0.000 -0.000 -0.000) 0.000 2.322 ( -0.000 0.000 0.000) 0.000 2.322 ( -0.000 0.000 0.000) 0.000 2.432 ( -0.000 0.000 0.000) 0.000 2.432 ( -0.000 0.000 0.000) 0.000 2.446 ( 0.000 -0.000 -4.382) 4.382 2.446 ( -0.000 0.000 4.382) 4.382 3.133 ( -0.000 0.000 0.000) 0.000 3.133 ( -0.000 0.000 0.000) 0.000 3.544 ( -0.000 0.000 0.000) 0.000 3.544 ( -0.000 0.000 0.000) 0.000 3.749 ( 0.000 -0.000 -0.256) 0.256 3.749 ( -0.000 0.000 0.256) 0.256 4.256 ( 0.000 -0.000 -4.955) 4.955 4.256 ( -0.000 0.000 4.955) 4.955 5.392 ( -0.000 0.000 0.000) 0.000 5.392 ( -0.000 0.000 0.000) 0.000 5.775 ( -0.000 0.000 0.000) 0.000 5.775 ( -0.000 0.000 0.000) 0.000 6.099 ( -0.000 0.000 0.000) 0.000 6.099 ( -0.000 0.000 0.000) 0.000 6.369 ( 0.000 -0.000 -3.017) 3.017 6.369 ( -0.000 0.000 3.018) 3.018 6.448 ( 0.000 -0.000 -4.199) 4.199 6.448 ( -0.000 0.000 4.199) 4.199 6.809 ( -0.000 0.000 0.000) 0.000 6.809 ( -0.000 0.000 0.000) 0.000 7.350 ( 0.000 -0.000 -1.760) 1.760 7.350 ( -0.000 0.000 1.760) 1.760 7.394 ( 0.000 -0.000 -11.328) 11.328 7.394 ( -0.000 0.000 11.328) 11.328 7.863 ( -0.000 0.000 0.000) 0.000 7.863 ( -0.000 0.000 0.000) 0.000 8.447 ( 0.000 -0.000 -2.283) 2.283 8.447 ( -0.000 0.000 2.283) 2.283 8.811 ( -0.000 0.000 0.000) 0.000 8.811 ( -0.000 0.000 0.000) 0.000 8.951 ( 0.000 -0.000 -1.662) 1.662 8.951 ( -0.000 0.000 1.662) 1.662=================== 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 3/21504 10.0 714.771 714.771 816.082 0.000 0.000 0.000 3/21504 20.0 147.346 147.346 134.856 0.000 -0.000 0.000 3/21504 30.0 62.145 62.145 57.806 0.000 -0.000 0.000 3/21504 40.0 35.311 35.311 33.290 0.000 -0.000 0.000 3/21504 50.0 23.173 23.173 21.972 0.000 -0.000 0.000 3/21504 60.0 16.585 16.585 15.761 0.000 -0.000 0.000 3/21504 70.0 12.627 12.627 12.013 0.000 -0.000 0.000 3/21504 80.0 10.074 10.074 9.594 0.000 -0.000 0.000 3/21504 90.0 8.332 8.332 7.942 0.000 -0.000 0.000 3/21504 100.0 7.086 7.086 6.760 0.000 -0.000 0.000 3/21504 110.0 6.159 6.159 5.881 0.000 -0.000 0.000 3/21504 120.0 5.447 5.447 5.205 0.000 -0.000 0.000 3/21504 130.0 4.885 4.885 4.671 0.000 -0.000 0.000 3/21504 140.0 4.430 4.430 4.239 0.000 -0.000 0.000 3/21504 150.0 4.055 4.055 3.882 0.000 -0.000 0.000 3/21504 160.0 3.741 3.741 3.583 0.000 -0.000 0.000 3/21504 170.0 3.473 3.473 3.328 0.000 -0.000 0.000 3/21504 180.0 3.243 3.243 3.108 0.000 -0.000 0.000 3/21504 190.0 3.042 3.042 2.917 0.000 -0.000 0.000 3/21504 200.0 2.866 2.866 2.749 0.000 -0.000 0.000 3/21504 210.0 2.710 2.710 2.600 0.000 -0.000 0.000 3/21504 220.0 2.570 2.570 2.466 0.000 -0.000 0.000 3/21504 230.0 2.445 2.445 2.347 0.000 -0.000 0.000 3/21504 240.0 2.332 2.332 2.239 0.000 -0.000 0.000 3/21504 250.0 2.229 2.229 2.140 0.000 -0.000 0.000 3/21504 260.0 2.135 2.135 2.050 0.000 -0.000 0.000 3/21504 270.0 2.049 2.049 1.968 0.000 -0.000 0.000 3/21504 280.0 1.970 1.970 1.892 0.000 -0.000 0.000 3/21504 290.0 1.897 1.897 1.822 0.000 -0.000 0.000 3/21504 300.0 1.830 1.830 1.758 0.000 -0.000 0.000 3/21504 310.0 1.767 1.767 1.697 0.000 -0.000 0.000 3/21504 320.0 1.708 1.708 1.641 0.000 -0.000 0.000 3/21504 330.0 1.653 1.653 1.589 0.000 -0.000 0.000 3/21504 340.0 1.602 1.602 1.540 0.000 -0.000 0.000 3/21504 350.0 1.554 1.554 1.493 0.000 -0.000 0.000 3/21504 360.0 1.509 1.509 1.450 0.000 -0.000 0.000 3/21504 370.0 1.466 1.466 1.409 0.000 -0.000 0.000 3/21504 380.0 1.426 1.426 1.371 0.000 -0.000 0.000 3/21504 390.0 1.388 1.388 1.334 0.000 -0.000 0.000 3/21504 400.0 1.352 1.352 1.300 0.000 -0.000 0.000 3/21504 410.0 1.318 1.318 1.267 0.000 -0.000 0.000 3/21504 420.0 1.285 1.285 1.236 0.000 -0.000 0.000 3/21504 430.0 1.254 1.254 1.206 0.000 -0.000 0.000 3/21504 440.0 1.225 1.225 1.178 0.000 -0.000 0.000 3/21504 450.0 1.197 1.197 1.151 0.000 -0.000 0.000 3/21504 460.0 1.170 1.170 1.125 0.000 -0.000 0.000 3/21504 470.0 1.145 1.145 1.101 0.000 -0.000 0.000 3/21504 480.0 1.120 1.120 1.077 0.000 -0.000 0.000 3/21504 490.0 1.097 1.097 1.055 0.000 -0.000 0.000 3/21504 500.0 1.074 1.074 1.033 0.000 -0.000 0.000 3/21504 510.0 1.053 1.053 1.012 0.000 -0.000 0.000 3/21504 520.0 1.032 1.032 0.993 0.000 -0.000 0.000 3/21504 530.0 1.012 1.012 0.973 0.000 -0.000 0.000 3/21504 540.0 0.993 0.993 0.955 0.000 -0.000 0.000 3/21504 550.0 0.975 0.975 0.937 0.000 -0.000 0.000 3/21504 560.0 0.957 0.957 0.920 0.000 -0.000 0.000 3/21504 570.0 0.940 0.940 0.904 0.000 -0.000 0.000 3/21504 580.0 0.923 0.923 0.888 0.000 -0.000 0.000 3/21504 590.0 0.907 0.907 0.873 0.000 -0.000 0.000 3/21504 600.0 0.892 0.892 0.858 0.000 -0.000 0.000 3/21504 610.0 0.877 0.877 0.844 0.000 -0.000 0.000 3/21504 620.0 0.863 0.863 0.830 0.000 -0.000 0.000 3/21504 630.0 0.849 0.849 0.817 0.000 -0.000 0.000 3/21504 640.0 0.836 0.836 0.804 0.000 -0.000 0.000 3/21504 650.0 0.823 0.823 0.791 0.000 -0.000 0.000 3/21504 660.0 0.810 0.810 0.779 0.000 -0.000 0.000 3/21504 670.0 0.798 0.798 0.767 0.000 -0.000 0.000 3/21504 680.0 0.786 0.786 0.756 0.000 -0.000 0.000 3/21504 690.0 0.774 0.774 0.745 0.000 -0.000 0.000 3/21504 700.0 0.763 0.763 0.734 0.000 -0.000 0.000 3/21504 710.0 0.752 0.752 0.724 0.000 -0.000 0.000 3/21504 720.0 0.742 0.742 0.714 0.000 -0.000 0.000 3/21504 730.0 0.731 0.731 0.704 0.000 -0.000 0.000 3/21504 740.0 0.721 0.721 0.694 0.000 -0.000 0.000 3/21504 750.0 0.712 0.712 0.685 0.000 -0.000 0.000 3/21504 760.0 0.702 0.702 0.676 0.000 -0.000 0.000 3/21504 770.0 0.693 0.693 0.667 0.000 -0.000 0.000 3/21504 780.0 0.684 0.684 0.658 0.000 -0.000 0.000 3/21504 790.0 0.675 0.675 0.650 0.000 -0.000 0.000 3/21504 800.0 0.667 0.667 0.642 0.000 -0.000 0.000 3/21504 810.0 0.659 0.659 0.634 0.000 -0.000 0.000 3/21504 820.0 0.651 0.651 0.626 0.000 -0.000 0.000 3/21504 830.0 0.643 0.643 0.618 0.000 -0.000 0.000 3/21504 840.0 0.635 0.635 0.611 0.000 -0.000 0.000 3/21504 850.0 0.627 0.627 0.604 0.000 -0.000 0.000 3/21504 860.0 0.620 0.620 0.597 0.000 -0.000 0.000 3/21504 870.0 0.613 0.613 0.590 0.000 -0.000 0.000 3/21504 880.0 0.606 0.606 0.583 0.000 -0.000 0.000 3/21504 890.0 0.599 0.599 0.576 0.000 -0.000 0.000 3/21504 900.0 0.592 0.592 0.570 0.000 -0.000 0.000 3/21504 910.0 0.586 0.586 0.564 0.000 -0.000 0.000 3/21504 920.0 0.579 0.579 0.558 0.000 -0.000 0.000 3/21504 930.0 0.573 0.573 0.552 0.000 -0.000 0.000 3/21504 940.0 0.567 0.567 0.546 0.000 -0.000 0.000 3/21504 950.0 0.561 0.561 0.540 0.000 -0.000 0.000 3/21504 960.0 0.555 0.555 0.534 0.000 -0.000 0.000 3/21504 970.0 0.549 0.549 0.529 0.000 -0.000 0.000 3/21504 980.0 0.544 0.544 0.523 0.000 -0.000 0.000 3/21504 990.0 0.538 0.538 0.518 0.000 -0.000 0.000 3/21504 1000.0 0.533 0.533 0.513 0.000 -0.000 0.000 3/21504Thermal conductivity related properties were written into "kappa-m888.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 21:37:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|